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Sample records for exchange coupled pairs

  1. Quantifying exchange coupling in f-ion pairs using the diamagnetic substitution method

    SciTech Connect

    Lukens, Wayne W.; Walter, Marc D.

    2010-04-01

    One of the challenges in the chemistry of actinide and lanthanide (f-ion) is quantifying exchange coupling between f-ions. While qualitative information about exchange coupling may be readily obtained using the diamagnetic substitution approach, obtaining quantitative information is much more difficult. This article describes how exchange coupling may be quantified using the susceptibility of a magnetically isolated analog, as in the diamagnetic substitution approach, along with the anisotropy of the ground state as determined by EPR spectroscopy. Several examples are used to illustrate and test this approach.

  2. Quantifying exchange coupling in f-ion pairs using the diamagnetic substitution method.

    PubMed

    Lukens, Wayne W; Walter, Marc D

    2010-05-17

    One of the challenges in the chemistry of actinide and lanthanide (f-ion) complexes is quantifying exchange coupling of f-ions. While qualitative information about exchange coupling may be readily obtained using the diamagnetic substitution approach, obtaining quantitative information is much more difficult. This article describes how exchange coupling may be quantified using the susceptibility of a magnetically isolated analog, as in the diamagnetic substitution approach, along with the anisotropy of the ground state, as determined by EPR spectroscopy. Several examples are used to illustrate and test this approach.

  3. Electron spin relaxation of exchange coupled pairs of transition metal ions in solids. Ti2+-Ti2+ pairs and single Ti2+ ions in SrF2 crystals.

    PubMed

    Hoffmann, Stanislaw K; Lijewski, Stefan; Goslar, Janina; Ulanov, Volodia A

    2010-01-01

    EPR (X- and Q-band) and electron spin relaxation measured by electron spin echo method (X-band) were studied for Ti(2+)(S=1) and Ti(2+)-Ti(2+) pairs in SrF(2) crystal at room temperature and in the temperature range 4.2-115 K. EPR spectrum consists of a strong line from Ti(2+) and quartets 2:3:3:2 from titanium pairs (S=2). Spin-Hamiltonian parameters of the pairs are g( parallel)=1.883, g( perpendicular)=1.975 and D=0.036 cm(-1). Temperature behavior of the dimer spectrum indicates ferromagnetic coupling between Ti(2+). Spin-lattice relaxation of individuals Ti(2+) is dominated by the ordinary two-phonon Raman process involving the whole phonon spectrum up to the Debye temperature Theta(D)=380 K with spin-phonon coupling parameter equal to 215 cm(-1). Important contribution to the relaxation arises from local mode vibrations of energy 133 cm(-1). The pair relaxation is faster due to the exchange coupling modulation mechanism with the relaxation rate characteristic for ferromagnetic ground state of the pairs 1/T(1) is proportional to [exp(2J/kT)-1](-1) which allowed to estimate the exchange coupling J=36 cm(-1). The theories of electron-lattice relaxation governed by exchange interaction are outlined for extended spin systems, for clusters and for individual dimers. Electron spin echo decay is strongly modulated by coupling with surrounding (19)F nuclei. FT-spectrum of the modulations shows a dipolar splitting of the fluorine lines, which allows the evaluation of the off-center shift of Ti(2+) in pair as 0.132 nm. The electron spin echo dephasing is dominated by an instantaneous diffusion at low temperatures and by the spin-lattice relaxation processes above 18K.

  4. Anomalous photon-gauge boson coupling contribution to the exclusive vector boson pair production from two photon exchange in pp collisions at 13 TeV

    NASA Astrophysics Data System (ADS)

    Martins, D. E.; Rebello Teles, P.; Vilela Pereira, A.; Sá Borges, J.

    2015-04-01

    We study the W and Z pair production from two-photon exchange in proton-proton collisions at the LHC in order to evaluate the contributions of anomalous photon-gauge boson couplings, that simulates new particles and couplings predicted in many Standard Model (SM) extensions. The experimental results of W+ W- exclusive production (pp → pW+W- p) at 7 TeV from the CMS collaboration [1] updates the experimental limits on anomalous couplings obtained at the Large Electron-Positron Collider (LEP). This motivates our present analysis hopefully anticipating the expected results using the Precision Proton Spectrometer (PPS) to be installed as part of CMS. In this work, we consider the W+W- exclusive production to present the pT distribution of the lepton pair corresponding to the SM signal with pT (e, μ) > 10 GeV. Next, we consider the photon-gauge boson anomalous couplings by calculating, from the FPMC and MadGraph event generators, the process γγ → W+W- from a model with gauge boson quartic couplings, by considering a 1 TeV scale for new physical effects. We present our results for an integrated luminosity of 5 fb-1 at center-of-mass energy of 7 TeV and for an integrated luminosity of 100 fb-1 at 13 TeV. We present our preliminary results for Z pair exclusive production from two-photon exchange with anomalous couplings, where the ZZγγ quartic coupling is absent in the SM. We calculate the total cross section for the exclusive process and present the four lepton invariant mass distribution. Finally we present an outlook for the present analysis.

  5. Anomalous photon-gauge boson coupling contribution to the exclusive vector boson pair production from two photon exchange in pp collisions at 13 TeV

    SciTech Connect

    Martins, D. E.; Vilela Pereira, A.; Sá Borges, J.; Rebello Teles, P.

    2015-04-10

    We study the W and Z pair production from two-photon exchange in proton-proton collisions at the LHC in order to evaluate the contributions of anomalous photon-gauge boson couplings, that simulates new particles and couplings predicted in many Standard Model (SM) extensions. The experimental results of W{sup +} W{sup −} exclusive production (pp → pW{sup +}W{sup −} p) at 7 TeV from the CMS collaboration [1] updates the experimental limits on anomalous couplings obtained at the Large Electron-Positron Collider (LEP). This motivates our present analysis hopefully anticipating the expected results using the Precision Proton Spectrometer (PPS) to be installed as part of CMS. In this work, we consider the W{sup +}W{sup −} exclusive production to present the p{sub T} distribution of the lepton pair corresponding to the SM signal with p{sub T} (e, μ) > 10 GeV. Next, we consider the photon-gauge boson anomalous couplings by calculating, from the FPMC and MadGraph event generators, the process γγ → W{sup +}W{sup −} from a model with gauge boson quartic couplings, by considering a 1 TeV scale for new physical effects. We present our results for an integrated luminosity of 5 fb{sup −1} at center-of-mass energy of 7 TeV and for an integrated luminosity of 100 fb{sup −1} at 13 TeV. We present our preliminary results for Z pair exclusive production from two-photon exchange with anomalous couplings, where the ZZγγ quartic coupling is absent in the SM. We calculate the total cross section for the exclusive process and present the four lepton invariant mass distribution. Finally we present an outlook for the present analysis.

  6. Nuclear magnetic relaxation induced by exchange-mediated orientational randomization: Longitudinal relaxation dispersion for a dipole-coupled spin-1/2 pair

    NASA Astrophysics Data System (ADS)

    Chang, Zhiwei; Halle, Bertil

    2013-10-01

    In complex biological or colloidal samples, magnetic relaxation dispersion (MRD) experiments using the field-cycling technique can characterize molecular motions on time scales ranging from nanoseconds to microseconds, provided that a rigorous theory of nuclear spin relaxation is available. In gels, cross-linked proteins, and biological tissues, where an immobilized macromolecular component coexists with a mobile solvent phase, nuclear spins residing in solvent (or cosolvent) species relax predominantly via exchange-mediated orientational randomization (EMOR) of anisotropic nuclear (electric quadrupole or magnetic dipole) couplings. The physical or chemical exchange processes that dominate the MRD typically occur on a time scale of microseconds or longer, where the conventional perturbation theory of spin relaxation breaks down. There is thus a need for a more general relaxation theory. Such a theory, based on the stochastic Liouville equation (SLE) for the EMOR mechanism, is available for a single quadrupolar spin I = 1. Here, we present the corresponding theory for a dipole-coupled spin-1/2 pair. To our knowledge, this is the first treatment of dipolar MRD outside the motional-narrowing regime. Based on an analytical solution of the spatial part of the SLE, we show how the integral longitudinal relaxation rate can be computed efficiently. Both like and unlike spins, with selective or non-selective excitation, are treated. For the experimentally important dilute regime, where only a small fraction of the spin pairs are immobilized, we obtain simple analytical expressions for the auto-relaxation and cross-relaxation rates which generalize the well-known Solomon equations. These generalized results will be useful in biophysical studies, e.g., of intermittent protein dynamics. In addition, they represent a first step towards a rigorous theory of water 1H relaxation in biological tissues, which is a prerequisite for unravelling the molecular basis of soft

  7. Pair extended coupled cluster doubles

    SciTech Connect

    Henderson, Thomas M.; Scuseria, Gustavo E.; Bulik, Ireneusz W.

    2015-06-07

    The accurate and efficient description of strongly correlated systems remains an important challenge for computational methods. Doubly occupied configuration interaction (DOCI), in which all electrons are paired and no correlations which break these pairs are permitted, can in many cases provide an accurate account of strong correlations, albeit at combinatorial computational cost. Recently, there has been significant interest in a method we refer to as pair coupled cluster doubles (pCCD), a variant of coupled cluster doubles in which the electrons are paired. This is simply because pCCD provides energies nearly identical to those of DOCI, but at mean-field computational cost (disregarding the cost of the two-electron integral transformation). Here, we introduce the more complete pair extended coupled cluster doubles (pECCD) approach which, like pCCD, has mean-field cost and reproduces DOCI energetically. We show that unlike pCCD, pECCD also reproduces the DOCI wave function with high accuracy. Moreover, pECCD yields sensible albeit inexact results even for attractive interactions where pCCD breaks down.

  8. Intergranular exchange coupling

    NASA Astrophysics Data System (ADS)

    Muller, M. W.; Indeck, R. S.

    1994-02-01

    We evaluate the exchange interaction between neighboring grains of a polycrystalline magnetic material with uniaxial magnetocrystalline anisotropy, based on the energy of the domain wall formed at the portion of the interface in atomic contact. The analysis suggests that previous work [J.-G. Zhu and H. N. Bertram, in Solid State Physics Vol. 46, edited by H. Ehrenreich and T. Turnbull (Academic, San Diego, 1992)] may underestimate the interaction, and it predicts a different dependence on grain size.

  9. Seniority zero pair coupled cluster doubles theory.

    PubMed

    Stein, Tamar; Henderson, Thomas M; Scuseria, Gustavo E

    2014-06-07

    Coupled cluster theory with single and double excitations accurately describes weak electron correlation but is known to fail in cases of strong static correlation. Fascinatingly, however, pair coupled cluster doubles (p-CCD), a simplified version of the theory limited to pair excitations that preserve the seniority of the reference determinant (i.e., the number of unpaired electrons), has mean field computational cost and is an excellent approximation to the full configuration interaction (FCI) of the paired space provided that the orbital basis defining the pairing scheme is adequately optimized. In previous work, we have shown that optimization of the pairing scheme in the seniority zero FCI leads to a very accurate description of static correlation. The same conclusion extends to p-CCD if the orbitals are optimized to make the p-CCD energy stationary. We here demonstrate these results with numerous examples. We also explore the contributions of different seniority sectors to the coupled cluster doubles (CCD) correlation energy using different orbital bases. We consider both Hartree-Fock and Brueckner orbitals, and the role of orbital localization. We show how one can pair the orbitals so that the role of the Brueckner orbitals at the CCD level is retained at the p-CCD level. Moreover, we explore ways of extending CCD to accurately describe strongly correlated systems.

  10. Series-Coupled Pairs of Silica Microresonators

    NASA Technical Reports Server (NTRS)

    Savchenkov, Anatoliy; Iltchenko, Vladimir; Maleki, Lute; Handley, Tim

    2009-01-01

    Series-coupled pairs of whispering-gallery-mode optical microresonators have been demonstrated as prototypes of stable, narrow-band-pass photonic filters. Characteristics that are generally considered desirable in a photonic or other narrow-band-pass filter include response as nearly flat as possible across the pass band, sharp roll-off, and high rejection of signals outside the pass band. A single microresonator exhibits a Lorentzian filter function: its peak response cannot be made flatter and its roll-off cannot be made sharper. However, as a matter of basic principle applicable to resonators in general, it is possible to (1) use multiple resonators, operating in series or parallel, to obtain a roll-off sharper, and out-of-band rejection greater, relative to those of a Lorentzian filter function and (2) to make the peak response (the response within the pass band) flatter by tuning the resonators to slightly different resonance frequencies that span the pass band. The first of the two microresonators in each series-coupled pair was a microtorus made of germania-doped silica (containing about 19 mole percent germania), which is a material used for the cores of some optical fibers. The reasons for choosing this material is that exposing it to ultraviolet light causes it to undergo a chemical change that changes its index of refraction and thereby changes the resonance frequency. Hence, this material affords the means to effect the desired slight relative detuning of the two resonators. The second microresonator in each pair was a microsphere of pure silica. The advantage of making one of the resonators a torus instead of a sphere is that its spectrum of whispering-gallery-mode resonances is sparser, as needed to obtain a frequency separation of at least 100 GHz between resonances of the filter as a whole.

  11. Excitonic couplings between molecular crystal pairs by a multistate approximation

    SciTech Connect

    Aragó, Juan Troisi, Alessandro

    2015-04-28

    In this paper, we present a diabatization scheme to compute the excitonic couplings between an arbitrary number of states in molecular pairs. The method is based on an algebraic procedure to find the diabatic states with a desired property as close as possible to that of some reference states. In common with other diabatization schemes, this method captures the physics of the important short-range contributions (exchange, overlap, and charge-transfer mediated terms) but it becomes particularly suitable in presence of more than two states of interest. The method is formulated to be usable with any level of electronic structure calculations and to diabatize different types of states by selecting different molecular properties. These features make the diabatization scheme presented here especially appropriate in the context of organic crystals, where several excitons localized on the same molecular pair may be found close in energy. In this paper, the method is validated on the tetracene crystal dimer, a well characterized case where the charge transfer (CT) states are closer in energy to the Frenkel excitons (FE). The test system was studied as a function of an external electric field (to explore the effect of changing the relative energy of the CT excited state) and as a function of different intermolecular distances (to probe the strength of the coupling between FE and CT states). Additionally, we illustrate how the approximation can be used to include the environment polarization effect.

  12. Implementing Diffie-Hellman key exchange using quantum EPR pairs

    NASA Astrophysics Data System (ADS)

    Mandal, Sayonnha; Parakh, Abhishek

    2015-05-01

    This paper implements the concepts of perfect forward secrecy and the Diffie-Hellman key exchange using EPR pairs to establish and share a secret key between two non-authenticated parties and transfer messages between them without the risk of compromise. Current implementations of quantum cryptography are based on the BB84 protocol, which is susceptible to siphoning attacks on the multiple photons emitted by practical laser sources. This makes BB84-based quantum cryptography protocol unsuitable for network computing environments. Diffie-Hellman does not require the two parties to be mutually authenticated to each other, yet it can provide a basis for a number of authenticated protocols, most notably the concept of perfect forward secrecy. The work proposed in this paper provides a new direction in utilizing quantum EPR pairs in quantum key exchange. Although, classical cryptography boasts of efficient and robust protocols like the Diffie-Hellman key exchange, in the current times, with the advent of quantum computing they are very much vulnerable to eavesdropping and cryptanalytic attacks. Using quantum cryptographic principles, however, these classical encryption algorithms show more promise and a more robust and secure structure for applications. The unique properties of quantum EPR pairs also, on the other hand, go a long way in removing attacks like eavesdropping by their inherent nature of one particle of the pair losing its state if a measurement occurs on the other. The concept of perfect forward secrecy is revisited in this paper to attribute tighter security to the proposed protocol.

  13. Communication: Improved pair approximations in local coupled-cluster methods

    NASA Astrophysics Data System (ADS)

    Schwilk, Max; Usvyat, Denis; Werner, Hans-Joachim

    2015-03-01

    In local coupled cluster treatments the electron pairs can be classified according to the magnitude of their energy contributions or distances into strong, close, weak, and distant pairs. Different approximations are introduced for the latter three classes. In this communication, an improved simplified treatment of close and weak pairs is proposed, which is based on long-range cancellations of individually slowly decaying contributions in the amplitude equations. Benchmark calculations for correlation, reaction, and activation energies demonstrate that these approximations work extremely well, while pair approximations based on local second-order Møller-Plesset theory can lead to errors that are 1-2 orders of magnitude larger.

  14. Matrix Concentration Inequalities via the Method of Exchangeable Pairs

    DTIC Science & Technology

    2012-01-27

    including the time for reviewing instructions, searching existing data sources, gathering and maintaining the data needed, and completing and reviewing...matrix are defined as trB := ∑d j=1 bjj and t̄rB := 1 d ∑d j=1 bjj for B ∈Md. We define the linear space Hd of Hermitian d × d matrices. All matrices...this motivation in mind, let us introduce a special class of exchangeable pairs. 1A topological space is Polish if we can equip it with a metric to

  15. Strongly-coupled high- n Rydberg atom pairs

    NASA Astrophysics Data System (ADS)

    Yoshida, Shuhei; Burgdörfer, Joachim; Zhang, Xinyue; Dunning, F. B.

    2015-05-01

    Creation of pairs of high n, n ~ 300 , Rydberg atoms with well-defined initial separations enables study and control of their mutual interactions. If the atoms are initially well separated, their interactions are weak and they evolve independently. Their interactions can be dramatically increased, however, by transferring them to even higher levels using carefully-tailored sequences of one, or more, short electric field pulses, the degree of coupling being strongly influenced by the final target state. Since both atoms are subject to the same pulse(s), strongly-correlated macroscopic two-electron wave packets can be created whose subsequent dynamics can be monitored by application of further probe fields. Interest focuses on energy exchange and formation of long lived two-electron-excited states in which, due to their correlated motions, the electrons remain far apart. The production and properties of such states, which lie at the classical-quantum interface, are being explored experimentally and through classical and quantum simulations. Research supported by the NSF, the Robert A. Welch Foundation, and the FWF (Austria).

  16. 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.

  17. Long distance coupling of resonant exchange qubits

    NASA Astrophysics Data System (ADS)

    Russ, Maximilian; Burkard, Guido

    We investigate the effectiveness of a microwave cavity as a mediator of interactions between two resonant exchange (RX) qubits in semiconductor quantum dots (QDs) over long distances, limited only by the extension of the cavity. Our interaction model includes the orthonormalized Wannier orbitals constructed from Fock-Darwin states under the assumption of a harmonic QD confinement potential. We calculate the qubit-cavity coupling strength gr in a Jaynes Cummings Hamiltonian, and find that dipole transitions between two states with an asymmetric charge configuration constitute the relevant RX qubit-cavity coupling mechanism. The effective coupling between two RX qubits in a shared cavity yields a universal two-qubit iSWAP-gate with gate times on the order of nanoseconds over distances on the order of up to a millimeter. Funded by ARO through Grant No. W911NF-15-1-0149.

  18. Long distance coupling of resonant exchange qubits

    NASA Astrophysics Data System (ADS)

    Russ, Maximilian; Burkard, Guido

    2015-11-01

    We investigate the effectiveness of a microwave cavity as a mediator of interactions between two resonant exchange (RX) qubits in semiconductor quantum dots (QDs) over long distances, limited only by the extension of the cavity. Our interaction model includes the orthonormalized Wannier orbitals constructed from Fock-Darwin states under the assumption of a harmonic QD confinement potential. We calculate the qubit-cavity coupling strength in a Jaynes-Cummings Hamiltonian and find that dipole transitions between two states with an asymmetric charge configuration constitute the relevant RX qubit-cavity coupling mechanism. The effective coupling between two RX qubits in a shared cavity yields a universal two-qubit iswap gate with gate times on the order of nanoseconds over distances on the order of up to a millimeter.

  19. Paired kidney exchange transplantation: Maximizing the donor pool

    PubMed Central

    Jha, P. K.; Sethi, S.; Bansal, S. B.; Jain, M.; Sharma, R.; Phanish, M. K.; Duggal, R.; Ahlawat, R.; Kher, V.

    2015-01-01

    In the last decade, paired kidney exchange (PKE) transplantation has gained popularity worldwide as a viable alternative for end stage renal disease (ESRD) patients who have incompatible or sensitized donors. This study presents our experience with PKE transplantation and compares outcome between PKE and non-PKE renal transplant recipients. Between February 2010 and November 2013, 742 transplants were performed, of which 26 (3.5%) were PKE transplantations. All were two-way exchanges. PKE recipients were significantly older than non-PKE (46.73 ± 9.71 vs. 40.08 ± 13.36 years; P = 0.012) while donor ages were comparable. PKE patients had significantly higher number of HLA mismatches (5.03 ± 1.14 vs. 3.49 ± 1.57; P < 0.0001). After a median follow-up of 20 months (range: 3–47 months), there was no significant difference in patient survival (PKE 96.16% vs. non-PKE 96.65%; P = 0.596) and death censored graft survival (PKE 96.16% vs. non-PKE 96.37%; P = 1). Mean serum creatinine at 1 month and at last follow-up was lower in PKE versus non-PKE group (0.98 ± 0.33 vs. 1.3 ± 0.61 mg/dl; P = 0.008 and 0.96 ± 0.30 vs. 1.27 ± 0.57 mg/dl, P = 0.006, respectively). Biopsy proven acute rejection rate was 11.5% in PKE group and 16.89% in non-PKE patients (P = 0.6). To conclude, paired kidney donation is an excellent way of increasing the donor pool and needs to be promoted to overcome the shortage of suitable kidney in our country. PMID:26664210

  20. Couples, pairs, and clusters: mechanisms and implications of centromere associations in meiosis.

    PubMed

    Obeso, David; Pezza, Roberto J; Dawson, Dean

    2014-03-01

    Observations of a wide range of organisms show that the centromeres form associations of pairs or small groups at different stages of meiotic prophase. Little is known about the functions or mechanisms of these associations, but in many cases, synaptonemal complex elements seem to play a fundamental role. Two main associations are observed: homology-independent associations very early in the meiotic program-sometimes referred to as centromere coupling-and a later association of homologous centromeres, referred to as centromere pairing or tethering. The later centromere pairing initiates during synaptonemal complex assembly, then persists after the dissolution of the synaptonemal complex. While the function of the homology-independent centromere coupling remains a mystery, centromere pairing appears to have a direct impact on the chromosome segregation fidelity of achiasmatic chromosomes. Recent work in yeast, Drosophila, and mice suggest that centromere pairing is a previously unappreciated, general meiotic feature that may promote meiotic segregation fidelity of the exchange and non-exchange chromosomes.

  1. Oocyte triplet pairing for electrophysiological investigation of gap junctional coupling

    PubMed Central

    Hayar, Abdallah; Charlesworth, Amanda; Garcia-Rill, Edgar

    2010-01-01

    Gap junctions formed by expressing connexin subunits in Xenopus oocytes provide a valuable tool for revealing the gating properties of intercellular gap junctions in electrically coupled cells. We describe a new method that consists of simultaneous triple recordings from 3 apposed oocytes expressing exogenous connexins. The advantages of this method is that in one single experiment, one oocyte serves as control while a pair of oocytes, which have been manipulated differently, may be tested for different gap junctional properties. Moreover, we can study simultaneously the gap junctional coupling of 3 different pairs of oocytes in the same preparation. If the experiment consists of testing the effect of a single drug, this approach will reduce the time required, as background coupling in control pairs of oocytes does not need to be measured separately as with the conventional 2 oocyte pairing. The triplet approach also increases confidence that any changes seen in junctional communication are due to the experimental treatment and not variation in the preparation of oocytes or execution of the experiment. In this study, we show the example of testing the gap junctional properties among three oocytes, two of which are expressing rat connexin36. PMID:20230857

  2. Synergy between pair coupled cluster doubles and pair density functional theory

    SciTech Connect

    Garza, Alejandro J.; Bulik, Ireneusz W.; Henderson, Thomas M.; Scuseria, Gustavo E.

    2015-01-28

    Pair coupled cluster doubles (pCCD) has been recently studied as a method capable of accounting for static correlation with low polynomial cost. We present three combinations of pCCD with Kohn–Sham functionals of the density and on-top pair density (the probability of finding two electrons on top of each other) to add dynamic correlation to pCCD without double counting. With a negligible increase in computational cost, these pCCD+DFT blends greatly improve upon pCCD in the description of typical problems where static and dynamic correlations are both important. We argue that—as a black-box method with low scaling, size-extensivity, size-consistency, and a simple quasidiagonal two-particle density matrix—pCCD is an excellent match for pair density functionals in this type of fusion of multireference wavefunctions with DFT.

  3. Optically induced spin gates in coupled quantum dots using the electron-hole exchange interaction

    NASA Astrophysics Data System (ADS)

    Economou, Sophia E.; Reinecke, T. L.

    2008-09-01

    We propose a fast optically induced two-qubit C-PHASE gate between two resident spins in a pair of coupled quantum dots. An excited bound state which extends over the two dots provides an effective electron-electron exchange interaction. The gate is made possible by the electron-hole exchange interaction, which isolates a single transition in the system. When combined with appropriate single-qubit rotations, this gate generates an entangled state of the two spins.

  4. MRI surface-coil pair with strong inductive coupling.

    PubMed

    Mett, Richard R; Sidabras, Jason W; Hyde, James S

    2016-12-01

    A novel inductively coupled coil pair was used to obtain magnetic resonance phantom images. Rationale for using such a structure is described in R. R. Mett et al. [Rev. Sci. Instrum. 87, 084703 (2016)]. The original rationale was to increase the Q-value of a small diameter surface coil in order to achieve dominant loading by the sample. A significant improvement in the vector reception field (VRF) is also seen. The coil assembly consists of a 3-turn 10 mm tall meta-metallic self-resonant spiral (SRS) of inner diameter 10.4 mm and outer diameter 15.1 mm and a single-loop equalization coil of 25 mm diameter and 2 mm tall. The low-frequency parallel mode was used in which the rf currents on each coil produce magnetic fields that add constructively. The SRS coil assembly was fabricated and data were collected using a tissue-equivalent 30% polyacrylamide phantom. The large inductive coupling of the coils produces phase-coherency of the rf currents and magnetic fields. Finite-element simulations indicate that the VRF of the coil pair is about 4.4 times larger than for a single-loop coil of 15 mm diameter. The mutual coupling between coils influences the current ratio between the coils, which in turn influences the VRF and the signal-to-noise ratio (SNR). Data on a tissue-equivalent phantom at 9.4 T show a total SNR increase of 8.8 over the 15 mm loop averaged over a 25 mm depth and diameter. The experimental results are shown to be consistent with the magnetic resonance theory of the emf induced by spins in a coil, the theory of inductively coupled resonant circuits, and the superposition principle. The methods are general for magnetic resonance and other types of signal detection and can be used over a wide range of operating frequencies.

  5. Feedback in close-coupled axial VCSEL-photodiode pairs

    NASA Astrophysics Data System (ADS)

    Geib, Kent M.; Serkland, Darwin K.; Peake, Gregory M.; Sanchez, Victoria M.

    2011-03-01

    We have been investigating the use of coaxial multimode VCSEL/PD (vertical cavity surface emitting laser/photodiode) pairs for positional sensing with emitter to target mirror distances on the order of 1mm. We have observed large variations in signal levels due to the strong optical feedback in these close-coupled systems, employing either heterogeneously integrated commercial components or our own monolithically integrated devices. The feedback effect is larger than anticipated due to the annular geometry of the photodetector. Even though there is very little change in the measured VCSEL total output power, the optical feedback induces variations in the transverse mode distributions in these multimode VCSELs. The higher order modes have a larger divergence angle resulting in changes in the reflected light power incident upon the active detector area for a large range of emitter/mirror separations. We will review the experimental details and provide strategies for avoiding these variations in detected power.

  6. Exchange coupling and its applications in magnetic data storage.

    PubMed

    Li, Kebin; Wu, Yihong; Guo, Zaibing; Zheng, Yuankai; Han, Guchang; Qiu, Jinjun; Luo, Ping; An, Lihua; Zhou, Tiejun

    2007-01-01

    The continuing scaling of magnetic recording is facing more and more scientific and technological challenges because both the read sensor and recording bit are approaching sub-50 nm regime with the ever increasing areal density in hard disk drives. One of the key and indispensable elements for both high-sensitivity sensors and high-density media is the exchange bias between a ferromagnetic and an antiferromagnetic layer or the exchange coupling between two ferromagnets via a non-magnetic spacer. In the nanometer regime, the exchange coupling between ferromagnet and antiferromagnet or two ferromagnets through a conductive spacer is governed by the intergrain exchange interaction which has its origin in electron spins. Interlayer exchange coupling in multilayer or trilayer essentially originates from the quantum confinement effect. In this paper, we first review the physical origin and various theoretical models of the two types of exchange couplings, followed by a review of the applications of the exchange bias and interlayer exchange coupling in data storage with emphasis on the advanced read sensor and advanced media including perpendicular media and patterned media.

  7. Double quantum dot Cooper-pair splitter at finite couplings

    NASA Astrophysics Data System (ADS)

    Hussein, Robert; Jaurigue, Lina; Governale, Michele; Braggio, Alessandro

    2016-12-01

    We consider the subgap physics of a hybrid double-quantum dot Cooper-pair splitter with large single-level spacings, in the presence of tunneling between the dots and finite Coulomb intra- and interdot Coulomb repulsion. In the limit of a large superconducting gap, we treat the coupling of the dots to the superconductor exactly. We employ a generalized master-equation method, which easily yields currents, noise, and cross-correlators. In particular, for finite inter- and intradot Coulomb interaction, we investigate how the transport properties are determined by the interplay between local and nonlocal tunneling processes between the superconductor and the dots. We examine the effect of interdot tunneling on the particle-hole symmetry of the currents with and without spin-orbit interaction. We show that spin-orbit interaction in combination with finite Coulomb energy opens the possibility to control the nonlocal entanglement and its symmetry (singlet/triplet). We demonstrate that the generation of nonlocal entanglement can be achieved even without any direct nonlocal coupling to the superconducting lead.

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

    NASA Astrophysics Data System (ADS)

    Manna, P. K.; Skoropata, E.; Ting, Y.-W.; Lin, K.-W.; Freeland, J. W.; van Lierop, J.

    2016-12-01

    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 Ni80Fe20/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. However, 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 revealed that (i) interlayer exchange coupling was present between Ni80Fe20 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. We also identified that the interlayer exchange coupling and the exchange bias properties were not interdependent.

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

    PubMed

    Manna, P K; Skoropata, E; Ting, Y-W; Lin, K-W; Freeland, J W; van Lierop, J

    2016-12-07

    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 Ni80Fe20/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. However, 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 revealed that (i) interlayer exchange coupling was present between Ni80Fe20 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. We also identified that the interlayer exchange coupling and the exchange bias properties were not interdependent.

  10. Exchange interactions in coupled quantum dots observed through polarized photoluminescence

    NASA Astrophysics Data System (ADS)

    Wijesundara, Kushal C.; Garrido, Mauricio; Ramanathan, Swati; Stinaff, Eric; Bracker, Allan; Gammon, Dan

    2009-03-01

    Identification and manipulation of the exchange interaction between different spin configurations may be useful for implementing quantum logic operations. Coupled quantum dots offer the possibility of controlling the exchange interaction by continuously tuning between direct and indirect excitonic configurations. The effect of the anisotropic part of the exchange energy was clearly identified from polarization dependent photoluminescence (PL) results arising from the direct and indirect configurations of the neutral exciton. We also observe direct experimental evidence of the isotropic exchange interaction via PL measurements from positive trion configurations. The isotropic exchange interactions observed to be an order of magnitude larger than the anisotropic splitting as expected. High resolution measurements of this charged exciton configurations are expected to reveal additional insight into the details of the exchange interaction.

  11. Heralding efficiency and correlated-mode coupling of near-IR fiber-coupled photon pairs

    DOE PAGES

    Dixon, P. Ben; Rosenberg, Danna; Stelmakh, Veronika; ...

    2014-10-06

    We report on a systematic experimental study of heralding efficiency and generation rate of telecom-band infrared photon pairs generated by spontaneous parametric down-conversion and coupled to single mode optical fibers. We define the correlated-mode coupling efficiency--an inherent source efficiency--and explain its relation to heralding efficiency. For our experiment, we developed a reconfigurable computer controlled pump-beam and collection-mode optical apparatus which we used to measure the generation rate and correlated-mode coupling efficiency. The use of low-noise, high-efficiency superconducting-nanowire single-photon-detectors in this setup allowed us to explore focus configurations with low overall photon flux. The measured data agree well with theory andmore » we demonstrated a correlated-mode coupling efficiency of 97%±2%, which is the highest efficiency yet achieved for this type of system. These results confirm theoretical treatments and demonstrate that very high overall heralding efficiencies can, in principle, be achieved in quantum optical systems. We expect that these results and techniques will be widely incorporated into future systems that require, or benefit from, a high heralding efficiency.« less

  12. Heralding efficiency and correlated-mode coupling of near-IR fiber-coupled photon pairs

    SciTech Connect

    Dixon, P. Ben; Rosenberg, Danna; Stelmakh, Veronika; Grein, Matthew E.; Bennink, Ryan S.; Dauler, Eric A.; Kerman, Andrew J.; Molnar, Richard J.; Wong, Franco N. C.

    2014-10-06

    We report on a systematic experimental study of heralding efficiency and generation rate of telecom-band infrared photon pairs generated by spontaneous parametric down-conversion and coupled to single mode optical fibers. We define the correlated-mode coupling efficiency--an inherent source efficiency--and explain its relation to heralding efficiency. For our experiment, we developed a reconfigurable computer controlled pump-beam and collection-mode optical apparatus which we used to measure the generation rate and correlated-mode coupling efficiency. The use of low-noise, high-efficiency superconducting-nanowire single-photon-detectors in this setup allowed us to explore focus configurations with low overall photon flux. The measured data agree well with theory and we demonstrated a correlated-mode coupling efficiency of 97%±2%, which is the highest efficiency yet achieved for this type of system. These results confirm theoretical treatments and demonstrate that very high overall heralding efficiencies can, in principle, be achieved in quantum optical systems. We expect that these results and techniques will be widely incorporated into future systems that require, or benefit from, a high heralding efficiency.

  13. Experimental study of energy exchanges between two coupled granular gases

    NASA Astrophysics Data System (ADS)

    Chastaing, J.-Y.; Géminard, J.-C.; Naert, A.

    2016-12-01

    We report on the energy exchanges between two granular gases of different densities coupled electromechanically by immersed blades attached to dc motors. Zeroing the energy flux between the two subsystems, we demonstrate that an immersed blade is a convenient way to assess the properties of the granular gases, provided that the dissipation in the motor is properly taken into account. In addition, when the two gases have different densities, the fluctuations of the energy flux are asymmetric, very intermittent, and with most probable zero flux. We show that, for weak coupling, the main features of the energy exchanges can be explained considering the fluctuations of the two subsystems.

  14. Ferromagnetic resonance of exchange-coupled perpendicularly magnetized bilayers

    NASA Astrophysics Data System (ADS)

    Devolder, Thibaut

    2016-04-01

    Strong ferromagnetic interlayer exchange couplings J in perpendicularly magnetized systems are becoming increasingly desirable for applications. We study whether ferromagnetic interlayer exchange couplings can be measured by a combination of broadband ferromagnetic resonance methods and magnetometry hysteresis loops. For this, we model the switching and the eigenexcitations in bilayer systems comprising a soft layer coupled to a thicker harder layer that possesses higher perpendicular magnetic anisotropy. For large J > 0, the switching fields are essentially independent of J but the frequency of the optical eigenmode of the bilayer and the linewidth of the acoustical and optical eigenmode are directly sensitive to the coupling. We derive a corpus of compact analytical expressions to analyze these frequencies, their linewidth and discuss the meaning thereof. We illustrate this corpus on a system mimicking the fixed layers of a magnetic tunnel junction meant for spin torque applications.

  15. Magnetic exchange coupling in actinide-containing molecules.

    PubMed

    Rinehart, Jeffrey D; Harris, T David; Kozimor, Stosh A; Bartlett, Bart M; Long, Jeffrey R

    2009-04-20

    Recent progress in the assembly of actinide-containing coordination clusters has generated systems in which the first glimpses of magnetic exchange coupling can be recognized. Such systems are of interest owing to the prospects for involving 5f electrons in stronger magnetic exchange than has been observed for electrons in the more contracted 4f orbitals of the lanthanide elements. Here, we survey the actinide-containing molecules thought to exhibit magnetic exchange interactions, including multiuranium, uranium-lanthanide, uranium-transition metal, and uranium-radical species. Interpretation of the magnetic susceptibility data for compounds of this type is complicated by the combination of spin-orbit coupling and ligand-field effects arising for actinide ions. Nevertheless, for systems where analogues featuring diamagnetic replacement components for the non-actinide spin centers can be synthesized, a data subtraction approach can be utilized to probe the presence of exchange coupling. In addition, methods have been developed for employing the resulting data to estimate lower and upper bounds for the exchange constant. Emphasis is placed on evaluation of the linear clusters (cyclam)M[(mu-Cl)U(Me(2)Pz)(4)](2) (M = Co, Ni, Cu, Zn; cyclam = 1,4,8,11-tetraazacyclotetradecane; Me(2)Pz(-) = 3,5-dimethylpyrazolate), for which strong ferromagnetic exchange with 15 cm(-1) < or = J < or = 48 cm(-1) is observed for the Co(II)-containing species. Owing to the modular synthetic approach employed, this system in particular offers numerous opportunities for adjusting the strength of the magnetic exchange coupling and the total number of unpaired electrons. To this end, the prospects of such modularity are discussed through the lens of several new related clusters. Ultimately, it is hoped that this research will be of utility in the development of electronic structure models that successfully describe the magnetic behavior of actinide compounds and will perhaps even lead to new

  16. Polarization-coupled polariton pairs in a birefringent microcavity

    NASA Astrophysics Data System (ADS)

    Wang, Yinglei; Hu, Tao; Xie, Wei; Sun, Liaoxin; Zhang, Long; Wang, Jian; Gu, Jie; Wu, Lin; Wang, Jun; Shen, Xuechu; Chen, Zhanghai

    2015-03-01

    We demonstrate a clear anticrossing between two polarization-orthogonal exciton-polariton modes in ZnO microwires. The strong coupling between exciton polaritons with orthogonal polarization is evidenced by using angle-resolved photoluminescence spectroscopy. The evolution of the coupling strength with the detuning between the two coupled polariton modes is studied by scanning the excitation spot on a tapered ZnO microwire. Steady oscillations are established between the two differently polarized polariton modes with resonant wave vectors and frequencies, which is well described by the plane wave coupling model.

  17. Improved media performance in optimally coupled exchange spring layer media

    NASA Astrophysics Data System (ADS)

    Berger, A.; Supper, N.; Ikeda, Y.; Lengsfield, B.; Moser, A.; Fullerton, E. E.

    2008-09-01

    We have studied the recording performance of perpendicular exchange spring layer (ESL)-media for hard disk drive recording. In particular, we investigated the role of interlayer coupling by varying the thickness of a nonmagnetic coupling layer (CL). We demonstrate that not only the media writeability is improved upon optimizing the CL thickness, but also that substantial recording performance improvements can be achieved due to improved media noise properties. The potential of these media structures for high areal density recording is demonstrated by performing areal density measurements, which showed a substantial improvement for optimally coupled ESL-media.

  18. Unconventional Pairing in Excitonic Condensates under Spin-Orbit Coupling

    SciTech Connect

    Can, M. Ali; Hakioglu, T.

    2009-08-21

    It is shown that Rashba and Dresselhaus spin-orbit couplings enhance the conclusive power in the experiments on the excitonic condensate by at least three low temperature effects. First, spin-orbit coupling facilitates the photoluminescence measurements via enhancing the bright contribution in the otherwise dominantly dark ground state. The second is the presence of a low temperature power law dependence of the specific heat and weakening of the second order transition at the critical temperature. The third is the appearance of the nondiagonal elements in the static spin susceptibility.

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

    Technology Transfer Automated Retrieval System (TEKTRAN)

    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...

  20. Tailoring exchange couplings in magnetic topological-insulator/antiferromagnet heterostructures

    NASA Astrophysics Data System (ADS)

    He, Qing Lin; Kou, Xufeng; Grutter, Alexander J.; Yin, Gen; Pan, Lei; Che, Xiaoyu; Liu, Yuxiang; Nie, Tianxiao; Zhang, Bin; Disseler, Steven M.; Kirby, Brian J.; Ratcliff, William, II; Shao, Qiming; Murata, Koichi; Zhu, Xiaodan; Yu, Guoqiang; Fan, Yabin; Montazeri, Mohammad; Han, Xiaodong; Borchers, Julie A.; Wang, Kang L.

    2017-01-01

    Magnetic topological insulators such as Cr-doped (Bi,Sb)2Te3 provide a platform for the realization of versatile time-reversal symmetry-breaking physics. By constructing heterostructures exhibiting Néel order in an antiferromagnetic CrSb and ferromagnetic order in Cr-doped (Bi,Sb)2Te3, we realize emergent interfacial magnetic phenomena which can be tailored through artificial structural engineering. Through deliberate geometrical design of heterostructures and superlattices, we demonstrate the use of antiferromagnetic exchange coupling in manipulating the magnetic properties of magnetic topological insulators. Proximity effects are shown to induce an interfacial spin texture modulation and establish an effective long-range exchange coupling mediated by antiferromagnetism, which significantly enhances the magnetic ordering temperature in the superlattice. This work provides a new framework on integrating topological insulators with antiferromagnetic materials and unveils new avenues towards dissipationless topological antiferromagnetic spintronics.

  1. Confinement and precession of vortex pairs in coherently coupled Bose-Einstein condensates

    NASA Astrophysics Data System (ADS)

    Tylutki, Marek; Pitaevskii, Lev P.; Recati, Alessio; Stringari, Sandro

    2016-04-01

    The dynamic behavior of vortex pairs in two-component coherently (Rabi) coupled Bose-Einstein condensates is investigated in the presence of harmonic trapping. We discuss the role of the surface tension associated with the domain wall connecting two vortices in condensates of atoms occupying different spin states and its effect on the precession of the vortex pair. The results, based on the numerical solution of the Gross-Pitaevskii equations, are compared with the predictions of an analytical macroscopic model and are discussed as a function of the size of the pair, the Rabi coupling, and the intercomponent interaction. We show that the increase of the Rabi coupling results in the disintegration of the domain wall into smaller pieces, connecting vortices of newly created vortex pairs. The resulting scenario is the analog of quark confinement and string breaking in quantum chromodynamics.

  2. Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method

    NASA Astrophysics Data System (ADS)

    Neese, Frank; Wennmohs, Frank; Hansen, Andreas

    2009-03-01

    Coupled-electron pair approximations (CEPAs) and coupled-pair functionals (CPFs) have been popular in the 1970s and 1980s and have yielded excellent results for small molecules. Recently, interest in CEPA and CPF methods has been renewed. It has been shown that these methods lead to competitive thermochemical, kinetic, and structural predictions. They greatly surpass second order Møller-Plesset and popular density functional theory based approaches in accuracy and are intermediate in quality between CCSD and CCSD(T) in extended benchmark studies. In this work an efficient production level implementation of the closed shell CEPA and CPF methods is reported that can be applied to medium sized molecules in the range of 50-100 atoms and up to about 2000 basis functions. The internal space is spanned by localized internal orbitals. The external space is greatly compressed through the method of pair natural orbitals (PNOs) that was also introduced by the pioneers of the CEPA approaches. Our implementation also makes extended use of density fitting (or resolution of the identity) techniques in order to speed up the laborious integral transformations. The method is called local pair natural orbital CEPA (LPNO-CEPA) (LPNO-CPF). The implementation is centered around the concepts of electron pairs and matrix operations. Altogether three cutoff parameters are introduced that control the size of the significant pair list, the average number of PNOs per electron pair, and the number of contributing basis functions per PNO. With the conservatively chosen default values of these thresholds, the method recovers about 99.8% of the canonical correlation energy. This translates to absolute deviations from the canonical result of only a few kcal mol-1. Extended numerical test calculations demonstrate that LPNO-CEPA (LPNO-CPF) has essentially the same accuracy as parent CEPA (CPF) methods for thermochemistry, kinetics, weak interactions, and potential energy surfaces but is up to 500

  3. Driven Nonlinear Dynamics of Two Coupled Exchange-Only Qubits

    NASA Astrophysics Data System (ADS)

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

    2014-01-01

    Inspired by the creation of a fast exchange-only qubit [Medford et al., Phys. Rev. Lett. 111, 050501 (2013)], we develop a theory describing the nonlinear dynamics of two such qubits that are capacitively coupled, when one of them is driven resonantly at a frequency equal to its level splitting. We include conditions of strong driving, where the Rabi frequency is a significant fraction of the level splitting, and we consider situations where the splitting for the second qubit may be the same as or different than the first. We demonstrate that coupling between qubits can be detected by reading the response of the second qubit, even when the coupling between them is only of about 1% of their level splittings, and we calculate entanglement between qubits. Patterns of nonlinear dynamics of coupled qubits and their entanglement are strongly dependent on the geometry of the system, and the specific mechanism of interqubit coupling deeply influences dynamics of both qubits. In particular, we describe the development of irregular dynamics in a two-qubit system, explore approaches for inhibiting it, and demonstrate the existence of an optimal range of coupling strength maintaining stability during the operational time.

  4. Manipulation by exchange coupling in layered magnetic structures

    SciTech Connect

    Moskalenko, M. A.; Uzdin, V. M.; Zabel, H.

    2014-02-07

    Exchange coupling in magnetic heterostructures can be modified via introduction of additional magnetic spacer layers at the interfaces. The magnetic characteristics and the spacer layer thickness determine the functional properties of the whole system. We show that the hysteresis loop area of trilayer spring magnets with two different soft magnetic layers (s1, s2) and one hard magnetic layer (h) with the sequence s1/s2/h can be increased as compared to both bilayer structures s1/h and s2/h with the same total thickness of the soft layers and for definite thickness ratios of the soft layers and their sequences. For ferrimagnetic spin valves, the perpendicular exchange bias effect can be tuned via the thickness of non-magnetic spacer layers at the interface, which determine the exchange coupling between ferrimagnets. A simple quasi one-dimensional phenomenological model is able to describe the magnetic hysteresis of even complex layered structures and to predict optimal geometrical and magnetic parameters of such heterostructures.

  5. Stabilization of magnetic helix in exchange-coupled thin films

    PubMed Central

    Dzemiantsova, L. V.; Meier, G.; Röhlsberger, R.

    2015-01-01

    Based on micromagnetic simulations, we report on a novel magnetic helix in a soft magnetic film that is sandwiched between and exchange-coupled to two hard magnetic layers with different anisotropies. We show that such a confined helix stays stable without the presence of an external magnetic field. The magnetic stability is determined by the energy minimization and is a result of an internal magnetic field created by the exchange interaction. We show that this internal field stores a magnetic energy density of a few kJ/m3. We also find that it dramatically modifies ferromagnetic resonances, such that the helix can be used as a ferromagnetic resonance filter and a fast acting attenuator. PMID:26537574

  6. Effect of ionophores on the rate of intramolecular cation exchange in durosemiquinone ion pairs

    NASA Technical Reports Server (NTRS)

    Eastman, M. P.; Bruno, G. V.; Mcguyer, C. A.; Gutierrez, A. R.; Shannon, J. M.

    1979-01-01

    The effects of the ionophores 15-crown-5 (15C5), 18-crown-6 (18C6), dibenzo-18-crown-6 (DBC) and cryptand 222 (C222) on intramolecular cation exchange in ion pairs of the sodium salt of the durosemiquinone anion in benzene solution are investigated. Electron paramagnetic resonance spectra of the 18C6 and 15C5 complexes with durosemiquinone reduced by contact with a sodium mirror show an alternating line width which indicates that the sodium ion is being exchanged between equivalent sites near the oxygens of the semiquinone with activation energies of 8.7 and 6.0 kcal/mole and Arrhenius preexponential factors of 9 x 10 to the 12th/sec and 10 to the 12th/sec, respectively. Spectra obtained for the DBC complexes show no evidence of exchange, while those of C222 indicate rapid exchange. It is also noted that the hyperfine splitting constants measured do not change over the 50-K temperature interval studied.

  7. Magnon softening in exchange-coupled hard-soft nanocomposites

    NASA Astrophysics Data System (ADS)

    Belemuk, A. M.; Chui, S. T.

    2013-03-01

    We study spin excitations of the fully aligned state for three-dimensional nanocomposites of exchange coupled hard (SmFeN) and soft (FeCo) phases. The dipolar interaction lowers the magnon energy and controls the spin wave gap at k = 0, which closes when the amount of soft phase exceeds a critical value. With the addition of soft phase or increasing temperature the system moves to another ground state characterized by a tilting of the magnetization at the boundaries between spins of the hard and the soft phases.

  8. Statistical exchange-coupling errors and the practicality of scalable silicon donor qubits

    NASA Astrophysics Data System (ADS)

    Song, Yang; Das Sarma, S.

    2016-12-01

    Recent experimental efforts have led to considerable interest in donor-based localized electron spins in Si as viable qubits for a scalable silicon quantum computer. With the use of isotopically purified 28Si and the realization of extremely long spin coherence time in single-donor electrons, the recent experimental focus is on two-coupled donors with the eventual goal of a scaled-up quantum circuit. Motivated by this development, we simulate the statistical distribution of the exchange coupling J between a pair of donors under realistic donor placement straggles, and quantify the errors relative to the intended J value. With J values in a broad range of donor-pair separation ( 5 <|R |<60 nm), we work out various cases systematically, for a target donor separation R0 along the [001], [110] and [111] Si crystallographic directions, with |R0|=10 ,20 or 30 nm and standard deviation σR=1 ,2 ,5 or 10 nm. Our extensive theoretical results demonstrate the great challenge for a prescribed J gate even with just a donor pair, a first step for any scalable Si-donor-based quantum computer.

  9. Common Coupled Fixed Point Theorems for Two Hybrid Pairs of Mappings under φ-ψ Contraction

    PubMed Central

    Handa, Amrish

    2014-01-01

    We introduce the concept of (EA) property and occasional w-compatibility for hybrid pair F : X × X → 2X and f : X → X. We also introduce common (EA) property for two hybrid pairs F, G : X → 2X and f, g : X → X. We establish some common coupled fixed point theorems for two hybrid pairs of mappings under φ-ψ contraction on noncomplete metric spaces. An example is also given to validate our results. We improve, extend and generalize several known results. The results of this paper generalize the common fixed point theorems for hybrid pairs of mappings and essentially contain fixed point theorems for hybrid pair of mappings. PMID:27340688

  10. Dynamic coupling of magnetic resonance modes in pairs of mesoscopic rectangles

    NASA Astrophysics Data System (ADS)

    Swoboda, Christian; Kuhlmann, Nils; Martens, Michael; Vogel, Andreas; Meier, Guido

    2013-07-01

    We investigate the magnetization dynamics in pairs of mesoscopic permalloy (Ni80Fe20) rectangles by means of broadband-ferromagnetic resonance measurements and micromagnetic simulations. Each pair consists of two rectangles that differ in their geometry. The local effective field at each element is significantly affected by the stray field of its neighbor for small center-to-center distances between the rectangles. In antiparallel magnetization alignment, this dynamic dipolar coupling becomes prominent and anticrossing between ferromagnetic resonance modes and higher-order spin-wave modes is observed. Combination of the experimental and the simulational findings provides a comprehensive understanding of dynamically coupled rectangles.

  11. Vortex-Antivortex-Pair Lattices in Spin-Orbit Coupled Bose-Einstein Condensates

    NASA Astrophysics Data System (ADS)

    Li, Ben; Sakaguchi, Hidetsugu

    2014-04-01

    We investigate theoretically the ground states of Bose-Einstein condensates with Rashba spin-orbit coupling in optical lattices within mean-field framework. We obtain numerically the Bloch states and energy spectrum for the single particle Hamiltonian, meanwhile the analytical solution of Bloch states is also presented. For a spin-orbit coupling Bose-Einstein condensates with a weak interaction, we show the existence of the vortex-antivortex-pair lattices state by simulating the Gross-Pitaevskii equation.

  12. Pair counting, pion-exchange forces and the structure of light nuclei

    SciTech Connect

    Wiringa, R.B.

    2006-03-15

    A simple but useful guide for understanding the structure of light nuclei is presented. It is based on counting the number of interacting pairs in different spin-isospin (S,T) states for a given spatial symmetry and estimating the overall binding according to the sum of {sigma}{sub i}{center_dot}{sigma}{sub j}{tau}{sub i}{center_dot}{tau}{sub j} expectation values, as suggested by one-pion exchange. Applied to s- and p-shell nuclei, this simple picture accounts for the relative stability of nuclei as A increases and as T changes across isobars, the saturation of nuclear binding in the p shell, and the tendency to form d,t, or {alpha} subclusters there. With allowance for pairwise tensor and spin-orbit forces, which are also generated or boosted by pion exchange, the model explains why mixing of different spatial symmetries in ground states increases as T increases across isobars and why, for states of the same spatial symmetry, the ones with greater S are lower in the spectrum. The ordering of some sd-shell intruder levels can also be understood. The success of this simple model supports the idea that one-pion exchange is the dominant force controlling the structure of light nuclei.

  13. Exchange-Coupled FePt Nanoparticle Assembly

    NASA Astrophysics Data System (ADS)

    Zeng, Hao; Vedantam, T.; Dai, Z. R.; Wang, Z. L.; Liu, J. P.; Sun, Shouheng

    2002-03-01

    High-performance permanent magnetic materials for energy-related applications need large energy-products. A permanent magnet with large (BH) products should exhibit both a high saturation magnetization , M_s, and a large coercive field, H_c. L10 ordered FePt has high Ms ( ~ 1100 emu/cm^3) and large magnetocrystalline anisotropy constant Ku (> 5e10^7 erg/cm^3), therefore may be a suitable candidates for permanent magnetic materials. We report synthesis of exchange-coupled FePt nanoparticle assemblies via solution phase deposition and controlled thermal annealing. FePt nanoparticles are prepared by high temperature solution phase decomposition of Fe(CO)_5and reduction of Pt(acac)2 in the presence of oleic acid and oleyl amine. The Fe and Pt composition of the nanoparticles is tuned by adjusting the molar ratio of Fe(CO)5 to Pt(acac)_2. The nanoparticles are easily dispersed into alkane solvent. Depositing particle dispersion on a solid substrate and controlling solvent evaporation yield self-organized magnetic nanoparticle assemblies. Magnetic hysteresis loops, remanence curves, and δM measurements show that annealing for short time under nitrogen yields isolated particle assemblies with random crystalline orientations. Prolonged annealing under reducing atmosphere leads to the evaporation of the organic surfactants, and results in grain agglomeration and inter grain exchange coupling. The degree of coupling can be readily controlled by annealing conditions. Changes in the magnetization reversal behavior have also been observed.This work is supported by DARPA No. DAAD 19-01-1-0546.

  14. Integrable pair-transition-coupled nonlinear Schrödinger equations.

    PubMed

    Ling, Liming; Zhao, Li-Chen

    2015-08-01

    We study integrable coupled nonlinear Schrödinger equations with pair particle transition between components. Based on exact solutions of the coupled model with attractive or repulsive interaction, we predict that some new dynamics of nonlinear excitations can exist, such as the striking transition dynamics of breathers, new excitation patterns for rogue waves, topological kink excitations, and other new stable excitation structures. In particular, we find that nonlinear wave solutions of this coupled system can be written as a linear superposition of solutions for the simplest scalar nonlinear Schrödinger equation. Possibilities to observe them are discussed in a cigar-shaped Bose-Einstein condensate with two hyperfine states. The results would enrich our knowledge on nonlinear excitations in many coupled nonlinear systems with transition coupling effects, such as multimode nonlinear fibers, coupled waveguides, and a multicomponent Bose-Einstein condensate system.

  15. Crosstalk-insensitive method for simultaneously coupling multiple pairs of resonators

    NASA Astrophysics Data System (ADS)

    Yang, Chui-Ping; Su, Qi-Ping; Zheng, Shi-Biao; Nori, Franco

    2016-04-01

    In a circuit consisting of two or more resonators, the intercavity crosstalk is inevitable, which could create some problems, such as degrading the performance of quantum operations and the fidelity of various quantum states. The focus of this work is to propose a crosstalk-insensitive method for simultaneously coupling multiple pairs of resonators, which is important in large-scale quantum information processing and communication in a network consisting of resonators or cavities. In this work, we consider 2 N resonators of different frequencies, which are coupled to a three-level quantum system (qutrit). By applying a strong pulse to the coupler qutrit, we show that an effective Hamiltonian can be constructed for simultaneously coupling multiple pairs of resonators. The main advantage of this proposal is that the effect of inter-resonator crosstalks is greatly suppressed by using resonators of different frequencies. In addition, by employing the qutrit-resonator dispersive interaction, the intermediate higher-energy level of the qutrit is virtually excited and thus decoherence from this level is suppressed. This effective Hamiltonian can be applied to implement quantum operations with photonic qubits distributed in different resonators. As one application of this Hamiltonian, we show how to simultaneously generate multiple Einstein-Podolsky-Rosen pairs of photonic qubits distributed in 2 N resonators. Numerical simulations show that it is feasible to prepare two high-fidelity EPR photonic pairs using a setup of four one-dimensional transmission line resonators coupled to a superconducting flux qutrit with current circuit QED technology.

  16. Scaling properties of the pairing problem in the strong coupling limit

    SciTech Connect

    Barbaro, M.B.; Cenni, R.; Molinari, A.; Quaglia, M.R.

    2013-10-15

    We study the excited states of the pairing Hamiltonian providing an expansion for their energy in the strong coupling limit. To assess the role of the pairing interaction we apply the formalism to the case of a heavy atomic nucleus. We show that only a few statistical moments of the level distribution are sufficient to yield an accurate estimate of the energy for not too small values of the coupling G and we give the analytic expressions of the first four terms of the series. Further, we discuss the convergence radius G{sub sing} of the expansion showing that it strongly depends upon the details of the level distribution. Furthermore G{sub sing} is not related to the critical values of the coupling G{sub crit}, which characterize the physics of the pairing Hamiltonian, since it can exist even in the absence of these critical points. -- Highlights: •We study the excitation spectrum of the pairing Hamiltonian. •We provide an analytic expansion around the strong coupling limit. •We discuss the convergence radius of the expansion. •We connect the radius with the critical points of H.

  17. CO2 exchange following peat extraction - a comparison of two paired restored/unrestored peatlands

    NASA Astrophysics Data System (ADS)

    Strachan, Ian; Strack, Maria; Pelletier, Luc; Nugent, Kelly; Rankin, Tracy

    2016-04-01

    Peat extraction is an important industry in parts of Canada and elsewhere globally. The resulting disturbance from drainage and vacuum-harvesting is mitigated through best practices which now incorporate restoration intended to return the peatland's biodiversity and greenhouse gas (GHG) exchange to that resembling the pre-disturbance state. We examine the net ecosystem exchange of CO2 (NEE) in two sets of paired peatlands. Within each pair, the extraction year was the same and the sites were treated identically post-extraction in terms of management (blocking drains or leveling as applicable). The first pair is located in the vicinity of Rivière-du-Loup, Québec, Canada and were harvested in 1980. The Bois-des-Bel (BDB) site was restored in 1999 following the methods of Quinty and Rochefort (2003). GHG fluxes have been studied at various points since restoration (e.g. Strack and Zuback, 2013) largely using chamber measurements. The site now hosts a thriving bog ecosystem with Sphagnum, Eriophorum and shrub communities. A site 30 km away near Saint-Alexandre de Kamouraska (SAK) was managed post-harvest as BDB with drains blocked but was left unrestored and now has only sparse Eriophorum with invasive species. The second pair of peatlands represents a newly extracted site near Seba Beach, Alberta, Canada. One field was restored (SBR) in autumn 2012 as per the Québec sites but with ditches infilled when the fields were levelled while the other (SBU) was left unrestored. In the summer of 2013, eddy covariance towers were installed at each location and measured NEE continuously at 10Hz throughout the subsequent periods. BDB and SBR remain operational today while SBU was removed in fall 2014 and SAK in fall 2015. In this presentation, we will focus on the coincident years of operation. After 15 years, BDB has measured NEE in the range of that observed at natural peatlands. A summer sink and winter release lead to annual uptake of CO2. At SAK, the lack of establishment

  18. Room temperature skyrmion ground state stabilized through interlayer exchange coupling

    SciTech Connect

    Chen, Gong Schmid, Andreas K.; Mascaraque, Arantzazu; N'Diaye, Alpha T.

    2015-06-15

    Possible magnetic skyrmion device applications motivate the search for structures that extend the stability of skyrmion spin textures to ambient temperature. Here, we demonstrate an experimental approach to stabilize a room temperature skyrmion ground state in chiral magnetic films via exchange coupling across non-magnetic spacer layers. Using spin polarized low-energy electron microscopy to measure all three Cartesian components of the magnetization vector, we image the spin textures in Fe/Ni films. We show how tuning the thickness of a copper spacer layer between chiral Fe/Ni films and perpendicularly magnetized Ni layers permits stabilization of a chiral stripe phase, a skyrmion phase, and a single domain phase. This strategy to stabilize skyrmion ground states can be extended to other magnetic thin film systems and may be useful for designing skyrmion based spintronics devices.

  19. Segregation parameters and pair-exchange mixing models for turbulent nonpremixed flames

    NASA Technical Reports Server (NTRS)

    Chen, J.-Y.; Kollman, W.

    1991-01-01

    The progress of chemical reactions in nonpremixed turbulent flows depends on the coexistence of reactants, which are brought together by mixing. The degree of mixing can strongly influence the chemical reactions and it can be quantified by segregation parameters. In this paper, the relevance of segregation parameters to turbulent mixing and chemical reactions is explored. An analysis of the pair-exchange mixing models is performed and an explanation is given for the peculiar behavior of such models in homogeneous turbulence. The nature of segregation parameters in a H2/Ar-air nonpremixed jet flame is investigated. The results show that Monte Carlo simulation with the modified Curl's mixing model predicts segregation parameters in close agreement with the experimental values, providing an indirect validation for the theoretical model.

  20. Energy exchange in strongly coupled plasmas with electron drift

    SciTech Connect

    Akbari-Moghanjoughi, M.; Ghorbanalilu, M.

    2015-11-15

    In this paper, the generalized viscoelastic collisional quantum hydrodynamic model is employed in order to investigate the linear dielectric response of a quantum plasma in the presence of strong electron-beam plasma interactions. The generalized Chandrasekhar's relativistic degeneracy pressure together with the electron-exchange and Coulomb interaction effects are taken into account in order to extend current research to a wide range of plasma number density relevant to big planetary cores and astrophysical compact objects. The previously calculated shear viscosity and the electron-ion collision frequencies are used for strongly coupled ion fluid. The effect of the electron-beam velocity on complex linear dielectric function is found to be profound. This effect is clearly interpreted in terms of the wave-particle interactions and their energy-exchange according to the sign of the imaginary dielectric function, which is closely related to the wave attenuation coefficient in plasmas. Such kinetic effect is also shown to be in close connection with the stopping power of a charged-particle beam in a quantum plasma. The effect of many independent plasma parameters, such as the ion charge-state, electron beam-velocity, and relativistic degeneracy, is shown to be significant on the growing/damping of plasma instability or energy loss/gain of the electron-beam.

  1. Wealth distribution of simple exchange models coupled with extremal dynamics

    NASA Astrophysics Data System (ADS)

    Bagatella-Flores, N.; Rodríguez-Achach, M.; Coronel-Brizio, H. F.; Hernández-Montoya, A. R.

    2015-01-01

    Punctuated Equilibrium (PE) states that after long periods of evolutionary quiescence, species evolution can take place in short time intervals, where sudden differentiation makes new species emerge and some species extinct. In this paper, we introduce and study the effect of punctuated equilibrium on two different asset exchange models: the yard sale model (YS, winner gets a random fraction of a poorer player's wealth) and the theft and fraud model (TF, winner gets a random fraction of the loser's wealth). The resulting wealth distribution is characterized using the Gini index. In order to do this, we consider PE as a perturbation with probability ρ of being applied. We compare the resulting values of the Gini index at different increasing values of ρ in both models. We found that in the case of the TF model, the Gini index reduces as the perturbation ρ increases, not showing dependence with the agents number. While for YS we observe a phase transition which happens around ρc = 0.79. For perturbations ρ <ρc the Gini index reaches the value of one as time increases (an extreme wealth condensation state), whereas for perturbations greater than or equal to ρc the Gini index becomes different to one, avoiding the system reaches this extreme state. We show that both simple exchange models coupled with PE dynamics give more realistic results. In particular for YS, we observe a power low decay of wealth distribution.

  2. Calculation of exchange interaction for modified Gaussian coupled quantum dots

    NASA Astrophysics Data System (ADS)

    Khordad, R.

    2017-03-01

    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.

  3. Tunable coupled states of a pair of Tamm plasmon polaritons and a microcavity mode

    NASA Astrophysics Data System (ADS)

    Fang, Yun-tuan; Yang, Li-xia; Kong, Wa; Zhu, Na

    2013-12-01

    The coupled states of a pair of Tamm plasmon polaritons and a microcavity mode are studied through the transfer matrix method in a metal-Bragg reflectors-cavity-Bragg reflectors-metal configuration. The properties of coupled states can be adjusted through the cavity thickness, but there is one coupled state for which the frequency remains the same as for the uncoupled Tamm plasmon polariton and independent of the cavity thickness. When the frequency of the uncoupled cavity mode is equal to that of the bare Tamm plasmon polariton, an anticrossing behavior with the most intense coupling occurs. There are three coupled modes with antisymmetry coupling and symmetry coupling in the anticrossing region. As cavity thickness increases, two coupled modes are degenerated into one state with frequency equal to that of the bare Tamm plasmon polariton. The third lower coupled mode and the uncoupled cavity mode are merged into one frequency by steps, but a huge amplification of field occurs in the cavity with the coupled mode. An analytical description is in good agreement with the numerical results.

  4. Thermally Activated Site Exchange and Quantum Exchange Coupling Processes in Unsymmetrical Trihydride Osmium Compounds.

    PubMed

    Castillo, Amaya; Barea, Guada; Esteruelas, Miguel A.; Lahoz, Fernando J.; LLedós, Agustí; Maseras, Feliu; Modrego, Javier; Oñate, Enrique; Oro, Luis A.; Ruiz, Natividad; Sola, Eduardo

    1999-04-19

    Reaction of the hexahydride complex OsH(6)(P(i)Pr(3))(2) (1) with pyridine-2-thiol leads to the trihydride derivative OsH(3){kappa-N,kappa-S-(2-Spy)}(P(i)Pr(3))(2) (2). The structure of 2 has been determined by X-ray diffraction. The geometry around the osmium atom can be described as a distorted pentagonal bipyramid with the phosphine ligands occupying axial positions. The equatorial plane contains the pyridine-2-thiolato group, attached through a bite angle of 65.7(1) degrees, and the three hydride ligands. The theoretical structure determination of the model complex OsH(3){kappa-N,kappa-S-(2-Spy)}(PH(3))(2) (2a) reveals that the hydride ligands form a triangle with sides of 1.623, 1.714, and 2.873 Å, respectively. A topological analysis of the electron density of 2a indicates that there is no significant electron density connecting the hydrogen atoms of the OsH(3) unit. In solution, the hydride ligands of 2 undergo two different thermally activated site exchange processes, which involve the central hydride with each hydride ligand situated close to the donor atoms of the chelate group. The activation barriers of both processes are similar. Theoretical calculations suggest that the transition states have a cis-hydride-dihydrogen nature. In addition to the thermally activated exchange processes, complex 2 shows quantum exchange coupling between the central hydride and the one situated close to the sulfur atom of the pyridine-2-thiolato group. The reactions of 1 with L-valine and 2-hydroxypyridine afford OsH(3){kappa-N,kappa-O-OC(O)CH[CH(CH(3))(2)]NH(2)}(P(i)Pr(3))(2) (3) and OsH(3){kappa-N,kappa-O-(2-Opy)}(P(i)Pr(3))(2) (4) respectively, which according to their spectroscopic data have a similar structure to that of 2. In solution, the hydride ligands of 3 and 4 also undergo two different thermally activated site exchange processes. However, they do not show quantum exchange coupling. The tetranuclear complexes [(P(i)Pr(3))(2)H(3)Os(&mgr;-biim)M(TFB)](2) [M = Rh

  5. Phase diagram of a cyclic predator-prey model with neutral-pair exchange.

    PubMed

    Guisoni, Nara C; Loscar, Ernesto S; Girardi, Mauricio

    2013-08-01

    In this paper we obtain the phase diagram of a four-species predator-prey lattice model by using the proposed gradient method. We consider cyclic transitions between consecutive states, representing invasion or predation, and allowed the exchange between neighboring neutral pairs. By applying a gradient in the invasion rate parameter one can see, in the same simulation, the presence of two symmetric absorbing phases, composed by neutral pairs, and an active phase that includes all four species. In this sense, the study of a single-valued interface and its fluctuations give the critical point of the irreversible phase transition and the corresponding universality classes. Also, the consideration of a multivalued interface and its fluctuations bring the percolation threshold. We show that the model presents two lines of irreversible first-order phase transition between the two absorbing phases and the active phase. Depending on the value of the system parameters, these lines can converge into a triple point, which is the beginning of a first-order irreversible line between the two absorbing phases, or end in two critical points belonging to the directed percolation universality class. Standard simulations for some characteristic values of the parameters confirm the order of the transitions as determined by the gradient method. Besides, below the triple point the model presents two standard percolation lines in the active phase and above a first-order percolation transition as already found in other similar models.

  6. Slow light enhanced correlated photon pair generation in photonic-crystal coupled-resonator optical waveguides.

    PubMed

    Matsuda, Nobuyuki; Takesue, Hiroki; Shimizu, Kaoru; Tokura, Yasuhiro; Kuramochi, Eiichi; Notomi, Masaya

    2013-04-08

    We demonstrate the generation of quantum-correlated photon pairs from a Si photonic-crystal coupled-resonator optical waveguide. A slow-light supermode realized by the collective resonance of high-Q and small-mode-volume photonic-crystal cavities successfully enhanced the efficiency of the spontaneous four-wave mixing process. The generation rate of photon pairs was improved by two orders of magnitude compared with that of a photonic-crystal line defect waveguide without a slow-light effect.

  7. Emission of neutron-proton and proton-proton pairs in electron scattering induced by meson-exchange currents

    NASA Astrophysics Data System (ADS)

    Simo, I. Ruiz; Amaro, J. E.; Barbaro, M. B.; De Pace, A.; Caballero, J. A.; Megias, G. D.; Donnelly, T. W.

    2016-11-01

    We use a relativistic model of meson-exchange currents to compute the proton-neutron and proton-proton yields in (e ,e') scattering from 12C in the 2p-2h channel. We compute the response functions and cross section with the relativistic Fermi gas model for a range of kinematics from intermediate- to high-momentum transfers. We find a large contribution of neutron-proton configurations in the initial state, as compared to proton-proton pairs. The different emission probabilities of distinct species of nucleon pairs are produced in our model only by meson-exchange currents, mainly by the Δ isobar current. We also analyze the effect of the exchange contribution and show that the direct-exchange interference strongly affects the determination of the n p /p p ratio.

  8. 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...

  9. Rate theory of solvent exchange and kinetics of Li+ - BF4-/PF6- ion pairs in acetonitrile

    NASA Astrophysics Data System (ADS)

    Dang, Liem X.; Chang, Tsun-Mei

    2016-09-01

    In this paper, we describe our efforts to apply rate theories in studies of solvent exchange around Li+ and the kinetics of ion pairings in lithium-ion batteries (LIBs). We report one of the first computer simulations of the exchange dynamics around solvated Li+ in acetonitrile (ACN), which is a common solvent used in LIBs. We also provide details of the ion-pairing kinetics of Li+-[BF4] and Li+-[PF6] in ACN. Using our polarizable force-field models and employing classical rate theories of chemical reactions, we examine the ACN exchange process between the first and second solvation shells around Li+. We calculate exchange rates using transition state theory and weighted them with the transmission coefficients determined by the reactive flux, Impey, Madden, and McDonald approaches, and Grote-Hynes theory. We found the relaxation times changed from 180 ps to 4600 ps and from 30 ps to 280 ps for Li+-[BF4] and Li+-[PF6] ion pairs, respectively. These results confirm that the solvent response to the kinetics of ion pairing is significant. Our results also show that, in addition to affecting the free energy of solvation into ACN, the anion type also should significantly influence the kinetics of ion pairing. These results will increase our understanding of the thermodynamic and kinetic properties of LIB systems.

  10. Rate theory of solvent exchange and kinetics of Li(+) - BF4 (-)/PF6 (-) ion pairs in acetonitrile.

    PubMed

    Dang, Liem X; Chang, Tsun-Mei

    2016-09-07

    In this paper, we describe our efforts to apply rate theories in studies of solvent exchange around Li(+) and the kinetics of ion pairings in lithium-ion batteries (LIBs). We report one of the first computer simulations of the exchange dynamics around solvated Li(+) in acetonitrile (ACN), which is a common solvent used in LIBs. We also provide details of the ion-pairing kinetics of Li(+)-[BF4] and Li(+)-[PF6] in ACN. Using our polarizable force-field models and employing classical rate theories of chemical reactions, we examine the ACN exchange process between the first and second solvation shells around Li(+). We calculate exchange rates using transition state theory and weighted them with the transmission coefficients determined by the reactive flux, Impey, Madden, and McDonald approaches, and Grote-Hynes theory. We found the relaxation times changed from 180 ps to 4600 ps and from 30 ps to 280 ps for Li(+)-[BF4] and Li(+)-[PF6] ion pairs, respectively. These results confirm that the solvent response to the kinetics of ion pairing is significant. Our results also show that, in addition to affecting the free energy of solvation into ACN, the anion type also should significantly influence the kinetics of ion pairing. These results will increase our understanding of the thermodynamic and kinetic properties of LIB systems.

  11. Extended Bose-Hubbard model with pair hopping induced by a quadratically coupled optomechanical system

    NASA Astrophysics Data System (ADS)

    Huang, Yue-Xin; Zhou, Xiang-Fa; Guo, Guang-Can; Zhang, Yong-Sheng

    2016-10-01

    We present a scheme to realize the (extended) Bose-Hubbard model in an N -coupled optomechanical system. By treating the cavities as intermediary and eliminating them adiabatically with the condition of large detuning or fast decay, we can obtain the effective Hamiltonian for the N oscillators, with the regular terms in the Bose-Hubbard model, i.e., the pair tunnelings and the density-density interactions. Then we verify and provide the condition for our approximation with numerical results. Due to the existence of the pair tunnelings and the density-density interactions, we can investigate the density wave and supersolid phases in our model. Moreover, we also discuss the competition between the regular tunneling and the pair tunneling.

  12. Analysis of and remedies for unphysical ground states of the multireference averaged coupled-pair functional

    SciTech Connect

    Krisiloff, David B.; Oyeyemi, Victor B.; Libisch, Florian; Carter, Emily A.

    2014-01-14

    A Multireference Configuration Interaction (MRCI) wavefunction includes both static and dynamic electron correlation. MRCI's well-known flaw, a lack of size extensivity, can be ameliorated with the Multireference Averaged Coupled-Pair Functional (MRACPF). However, the original MRACPF is frequently unstable, sometimes producing unphysical results. The more Multireference Averaged Quadratic Coupled-Cluster and MRACPF2 functionals also occasionally exhibit unphysical behavior. We find that these instabilities are avoided crossings with unphysical solutions to the MRACPF equations. We present two approaches to avoid the undesirable unphysical solutions.

  13. Engineering the interlayer exchange coupling in magnetic trilayers

    PubMed Central

    Chang, Ching-Hao; Dou, Kun-Peng; Chen, Ying-Chin; Hong, Tzay-Ming; Kaun, Chao-Cheng

    2015-01-01

    When the thickness of metal film approaches the nanoscale, itinerant carriers resonate between its boundaries and form quantum well states (QWSs), which are crucial to account for the film’s electrical, transport and magnetic properties. Besides the classic origin of particle-in-a-box, the QWSs are also susceptible to the crystal structures that affect the quantum resonance. Here we investigate the QWSs and the magnetic interlayer exchange coupling (IEC) in the Fe/Ag/Fe (001) trilayer from first-principles calculations. We find that the carriers at the Brillouin-zone center (belly) and edge (neck) separately form electron- and hole-like QWSs that give rise to an oscillatory feature for the IEC as a function of the Ag-layer thickness with long and short periods. Since the QWS formation sensitively depends on boundary conditions, one can switch between these two IEC periods by changing the Fe-layer thickness. These features, which also occur in the magnetic trilayers with other noble-metal spacers, open a new degree of freedom to engineer the IEC in magnetoresistance devices. PMID:26596253

  14. Engineering the interlayer exchange coupling in magnetic trilayers

    NASA Astrophysics Data System (ADS)

    Chang, Ching-Hao; Dou, Kun-Peng; Chen, Ying-Chin; Hong, Tzay-Ming; Kaun, Chao-Cheng

    2015-11-01

    When the thickness of metal film approaches the nanoscale, itinerant carriers resonate between its boundaries and form quantum well states (QWSs), which are crucial to account for the film’s electrical, transport and magnetic properties. Besides the classic origin of particle-in-a-box, the QWSs are also susceptible to the crystal structures that affect the quantum resonance. Here we investigate the QWSs and the magnetic interlayer exchange coupling (IEC) in the Fe/Ag/Fe (001) trilayer from first-principles calculations. We find that the carriers at the Brillouin-zone center (belly) and edge (neck) separately form electron- and hole-like QWSs that give rise to an oscillatory feature for the IEC as a function of the Ag-layer thickness with long and short periods. Since the QWS formation sensitively depends on boundary conditions, one can switch between these two IEC periods by changing the Fe-layer thickness. These features, which also occur in the magnetic trilayers with other noble-metal spacers, open a new degree of freedom to engineer the IEC in magnetoresistance devices.

  15. Engineering the interlayer exchange coupling in magnetic trilayers.

    PubMed

    Chang, Ching-Hao; Dou, Kun-Peng; Chen, Ying-Chin; Hong, Tzay-Ming; Kaun, Chao-Cheng

    2015-11-24

    When the thickness of metal film approaches the nanoscale, itinerant carriers resonate between its boundaries and form quantum well states (QWSs), which are crucial to account for the film's electrical, transport and magnetic properties. Besides the classic origin of particle-in-a-box, the QWSs are also susceptible to the crystal structures that affect the quantum resonance. Here we investigate the QWSs and the magnetic interlayer exchange coupling (IEC) in the Fe/Ag/Fe (001) trilayer from first-principles calculations. We find that the carriers at the Brillouin-zone center (belly) and edge (neck) separately form electron- and hole-like QWSs that give rise to an oscillatory feature for the IEC as a function of the Ag-layer thickness with long and short periods. Since the QWS formation sensitively depends on boundary conditions, one can switch between these two IEC periods by changing the Fe-layer thickness. These features, which also occur in the magnetic trilayers with other noble-metal spacers, open a new degree of freedom to engineer the IEC in magnetoresistance devices.

  16. DIFFERENTIAL TRACER COUPLING BETWEEN PAIRS OF IDENTIFIED NEURONES OF THE MOLLUSC LYMNAEA STAGNALIS

    PubMed

    Ewadinger; Syed; Lukowiak; Bulloch

    1994-07-01

    Electrical coupling is a common means of cell-to-cell communication in both neuronal and non-neuronal tissues (Lowenstein, 1985). Within the nervous system, many electrically coupled neurones exhibit dye coupling (Bennett, 1973; Stewart, 1978; Glantz and Kirk, 1980; Spencer and Satterlie, 1980; Fraser and Heitler, 1993); however, some electrically coupled cells do not dye-couple (Audesirk et al. 1982; Murphy et al. 1983; Berdan, 1987; Robinson et al. 1993; Veenstra et al. 1993). Electrical coupling and dye coupling, often considered in parallel, are in fact two different parameters that can vary independently (e.g. Audesirk et al. 1982; Perez-Armendariz et al. 1991). The giant identified neurones of pulmonate and opisthobranch molluscs have frequently been used for studies of neuronal communication and its plasticity (Winlow and McCrohan, 1987; Bulloch, 1989). In the present study, we explored the relationship between electrical and tracer coupling in both strongly and weakly coupled pairs of molluscan neurones. Specifically, we examined electrically coupled, identified neurones in a freshwater pond snail, Lymnaea stagnalis L., and tested for tracer coupling with Lucifer Yellow CH and biocytin. The cells examined were the strongly electrically coupled neurones, visceral dorsal 1 (VD1) and right parietal dorsal 2 (RPD2) (Boer et al. 1979; Benjamin and Pilkington, 1986), and the weakly coupled neurones, left buccal 1 (LB1) and right buccal 1 (RB1) (Benjamin and Rose, 1979). The use of these particular neurones made it possible to compare electrical coupling with tracer coupling in the molluscan central nervous system (CNS). All experiments were performed on laboratory-bred Lymnaea stagnalis (Mollusca, Pulmonata), maintained as previously described (Ridgway et al. 1991). The CNS was dissected from mature animals (16­18 mm shell length) and pinned to the silicone rubber (RTV 616 GE) base of a recording dish in normal saline (51.3 mmol l-1 NaCl, 1.7 mmol l-1 KCl, 4

  17. Electronic coupling between Watson-Crick pairs for hole transfer and transport in desoxyribonucleic acid

    NASA Astrophysics Data System (ADS)

    Voityuk, Alexander A.; Jortner, Joshua; Bixon, M.; Rösch, Notker

    2001-04-01

    Electronic matrix elements for hole transfer between Watson-Crick pairs in desoxyribonucleic acid (DNA) of regular structure, calculated at the Hartree-Fock level, are compared with the corresponding intrastrand and interstrand matrix elements estimated for models comprised of just two nucleobases. The hole transfer matrix element of the GAG trimer duplex is calculated to be larger than that of the GTG duplex. "Through-space" interaction between two guanines in the trimer duplexes is comparable with the coupling through an intervening Watson-Crick pair. The gross features of bridge specificity and directional asymmetry of the electronic matrix elements for hole transfer between purine nucleobases in superstructures of dimer and trimer duplexes have been discussed on the basis of the quantum chemical calculations. These results have also been analyzed with a semiempirical superexchange model for the electronic coupling in DNA duplexes of donor (nuclobases)-acceptor, which incorporates adjacent base-base electronic couplings and empirical energy gaps corrected for solvation effects; this perturbation-theory-based model interpretation allows a theoretical evaluation of experimental observables, i.e., the absolute values of donor-acceptor electronic couplings, their distance dependence, and the reduction factors for the intrastrand hole hopping or trapping rates upon increasing the size of the nucleobases bridge. The quantum chemical results point towards some limitations of the perturbation-theory-based modeling.

  18. Exchange couplings for Mn ions in CdTe: Validity of spin models for dilute magnetic II-VI semiconductors

    NASA Astrophysics Data System (ADS)

    Linneweber, Thorben; Bünemann, Jörg; Löw, Ute; Gebhard, Florian; Anders, Frithjof

    2017-01-01

    We employ density-functional theory (DFT) in the generalized gradient approximation (GGA) and its extensions GGA +U and GGA+Gutzwiller to calculate the magnetic exchange couplings between pairs of Mn ions substituting Cd in a CdTe crystal at very small doping. DFT(GGA) overestimates the exchange couplings by a factor of 3 because it underestimates the charge-transfer gap in Mn-doped II-VI semiconductors. Fixing the nearest-neighbor coupling J1 to its experimental value in GGA +U , in GGA+Gutzwiller, or by a simple scaling of the DFT(GGA) results provides acceptable values for the exchange couplings at second-, third-, and fourth-neighbor distances in Cd(Mn)Te, Zn(Mn)Te, Zn(Mn)Se, and Zn(Mn)S. In particular, we recover the experimentally observed relation J4>J2,J3 . The filling of the Mn 3 d shell is not integer, which puts the underlying Heisenberg description into question. However, using a few-ion toy model the picture of a slightly extended local moment emerges so that an integer 3 d -shell filling is not a prerequisite for equidistant magnetization plateaus, as seen in experiment.

  19. Enhanced interlayer exchange coupling in antiferromagnetically coupled ultrathin (Co70Fe30/Pd) multilayers

    NASA Astrophysics Data System (ADS)

    Meng, Zhaoliang; Qiu, Jinjun; Han, Guchang; Teo, Kie Leong

    2015-12-01

    We report the studies of magnetization reversal and magnetic interlayer coupling in synthetic antiferromagnetic (SAF) [Pd/Co70Fe30]9/Ru(tRu)/Pd(tPd)/[Co70Fe30/Pd]9 structure as functions of inserted Pd layer (tPd) and Ru layer (tRu) thicknesses. We found the exchange coupling field (Hex) and perpendicular magnetic anisotropy (PMA) can be controlled by both the tPd and tRu, The Hex shows a Ruderman-Kittel-Kasuya-Yosida-type oscillatory decay dependence on tRu and a maximum interlayer coupling strength Jex = 0.522 erg/cm2 is achieved at tPd + tRu ≈ 0.8 nm in the as-deposited sample. As it is known that a high post-annealing stability of SAF structure is required for magnetic random access memory applications, the dependence of Hex and PMA on the post-annealing temperature (Ta) is also investigated. We found that both high PMA of the top Co70Fe30/Pd multilayer is maintained and Hex is enhanced with increasing Ta up to 350 °C for tRu > 0.7 nm in our SAF structure.

  20. Odd-Parity Pairing and Topological Superconductivity in a Strongly Spin-Orbit Coupled Semiconductor

    NASA Astrophysics Data System (ADS)

    Sasaki, Satoshi; Ren, Zhi; Taskin, A. A.; Segawa, Kouji; Fu, Liang; Ando, Yoichi

    2012-11-01

    The existence of topological superconductors preserving time-reversal symmetry was recently predicted, and they are expected to provide a solid-state realization of itinerant massless Majorana fermions and a route to topological quantum computation. Their first likely example, CuxBi2Se3, was discovered last year, but the search for new materials has so far been hindered by the lack of a guiding principle. Here, we report point-contact spectroscopy experiments suggesting that the low-carrier-density superconductor Sn1-xInxTe is accompanied by surface Andreev bound states which, with the help of theoretical analysis, would give evidence for odd-parity pairing and topological superconductivity. The present and previous finding of possible topological superconductivity in Sn1-xInxTe and CuxBi2Se3 suggests that odd-parity pairing favored by strong spin-orbit coupling is likely to be a common underlying mechanism for materializing topological superconductivity.

  1. Electronic coupling between base pair dimers of LNA:DNA oligomers.

    PubMed

    Ivanova, Anela; Jezierski, Grzegorz; Rösch, Notker

    2008-01-21

    We calculated ab initio electronic coupling elements between neighboring base-pair dimers in a set of LNA:DNA oligomers with different numbers of locked nucleotides and compared them by averaging the values over ensembles of snapshots from molecular dynamics trajectories. Averaging was based on coupling elements for various ensembles comprising of 33,000 structures. The known pronounced variations of coupling elements on the nanosecond timescale due to thermal fluctuations of the DNA structure were confirmed. We found significant differences in electronic coupling at the dimer level between a non-modified DNA:DNA duplex and the corresponding duplex containing one fully LNA-substituted strand. We rationalized these differences by very dissimilar overlap in the pi-stack as a consequence of the LNA-modified system approximating an A-DNA-type helix. The calculated coupling elements for the non-modified reference duplex were similar to those of standard B-DNA and those for the fully modified oligomer resembled the matrix elements estimated for standard A-DNA.

  2. Competing exchange couplings in Sr2CrReO6 Double Perovskite

    NASA Astrophysics Data System (ADS)

    El Rhazouani, O.; Slassi, A.; Ziat, Y.; Benyoussef, A.

    2017-04-01

    Super Exchange (SE) coupling and Double Exchange (DE) couplings in the Double Perovskite (DP) Sr2CrReO6 have been calculated by using a new approximation method, proposed in this paper, based on a relation between internal energy per site and magnetization per site. Monte Carlo simulation has been performed, as computational method in the framework of Ising model, to find the exchange couplings that verify the experimental Curie temperature measured under an external field h = 1 T. SE exchange coupling has been found equal to -19.992 meV and the DE couplings corresponding respectively to Cr and Re sublattices have been found equal to 18.334 meV and 18.741 meV. Internal energy per site has been calculated.

  3. Lengthscale effects on exchange coupling in Co-Pt L10 + L12 nanochessboards

    NASA Astrophysics Data System (ADS)

    Vetter, Eric P.; Geng, Liwei; Ghatwai, Priya; Gilbert, Dustin A.; Jin, Yongmei; Soffa, William A.; Floro, Jerrold A.

    2016-09-01

    The Co-Pt nanochessboard is a quasi-periodic, nanocomposite tiling of L10 and L12 magnetic phases that offers a novel structure for the investigation of exchange coupling, relevant to permanent magnet applications. Periodicity of the tiling is controlled by the rate of cooling through the eutectoid isotherm, resulting in control over the L10-L12 exchange coupling. First order reversal curve analysis reveals a transition from partial coupling to nearly complete exchange-coupling in a Co40.2Pt59.8 nanochessboard structured alloy as the periodicity is reduced below the critical correlation length. Micromagnetic simulations give insights into how exchange coupling manifests in the tiling, and its impact on microscopic magnetization reversal mechanisms.

  4. A modified coupled pair functional approach. [for dipole moment calculation of metal hydride ground states

    NASA Technical Reports Server (NTRS)

    Chong, D. P.; Langhoff, S. R.

    1986-01-01

    A modified coupled pair functional (CPF) method is presented for the configuration interaction problem that dramatically improves properties for cases where the Hartree-Fock reference configuration is not a good zeroth-order wave function description. It is shown that the tendency for CPF to overestimate the effect of higher excitations arises from the choice of the geometric mean for the partial normalization denominator. The modified method is demonstrated for ground state dipole moment calculations of the NiH, CuH, and ZnH transition metal hydrides, and compared to singles-plus-doubles configuration interaction and the Ahlrichs et al. (1984) CPF method.

  5. Mass spectrometry based on a coupled Cooper-pair box and nanomechanical resonator system

    NASA Astrophysics Data System (ADS)

    Jiang, Cheng; Chen, Bin; Li, Jin-Jin; Zhu, Ka-Di

    2011-10-01

    Nanomechanical resonators (NRs) with very high frequency have a great potential for mass sensing with unprecedented sensitivity. In this study, we propose a scheme for mass sensing based on the NR capacitively coupled to a Cooper-pair box (CPB) driven by two microwave currents. The accreted mass landing on the resonator can be measured conveniently by tracking the resonance frequency shifts because of mass changes in the signal absorption spectrum. We demonstrate that frequency shifts induced by adsorption of ten 1587 bp DNA molecules can be well resolved in the absorption spectrum. Integration with the CPB enables capacitive readout of the mechanical resonance directly on the chip.

  6. Introducing single Mn2+ ions into spontaneously coupled quantum dot pairs

    NASA Astrophysics Data System (ADS)

    Koperski, M.; Goryca, M.; Kazimierczuk, T.; Smoleński, T.; Golnik, A.; Wojnar, P.; Kossacki, P.

    2014-02-01

    We present the photoluminescence excitation study of the self-assembled CdTe/ZnTe quantum dots doped with manganese ions. We demonstrate the identification method of spontaneously coupled quantum dots pairs containing single Mn2+ ions. As the result of the coupling, the resonant absorption of the photon in one quantum dot is followed by the exciton transfer into a neighboring dot. It is shown that the Mn2+ ion might be present in the absorbing, emitting, or both quantum dots. The magnetic properties of the Mn2+ spin are revealed by a characteristic sixfold splitting of the excitonic line. The statistics of the value of this splitting is analyzed for the large number of the dots and gives the information on the maximum density of the neutral exciton wave function.

  7. Correlation-induced suppression of decoherence in capacitively coupled Cooper-pair boxes

    NASA Astrophysics Data System (ADS)

    Hu, Xuedong; You, J. Q.; Nori, Franco

    2005-03-01

    Charge fluctuations from gate bias and background traps severely limit the performance of a charge qubit in a Cooper-pair box (CPB). Here we discuss an encoding approachootnotetextJ.Q. You, X.Hu, and F. Nori, cond-mat/0407423. to control the decoherence effects of these charge fluctuations using two strongly capacitively coupled CPBs. This coupled-box system has a low-decoherence subspace of two states, for which we calculate the dephasing and relaxation rates using a master equation approach. Our results show that the inter-box Coulomb correlation can significantly suppress decoherence of this two-level system by reducing the strength of the system-environment interaction, making it a promising candidate as a logical qubit, encoded using two CPBs.

  8. Study of the tryptophan-terbium FRET pair coupled to silver nanoprisms for biosensing applications.

    PubMed

    di Gennaro, Ane K; Gurevich, Leonid; Skovsen, Esben; Overgaard, Michael T; Fojan, Peter

    2013-06-14

    Plasmonic coupling between fluorophores and metal surfaces has become a focal point of optical research during the last two decades, however, the interactions of FRET couples with metal surfaces remain relatively unexplored. In this study, interactions of the tryptophan-Tb(3+) FRET pair with silver nanoprisms for potential biosensor development have been investigated. For this purpose an engineered lanthanide binding peptide (LBTtrp) containing tryptophan as the sensitizer for bound lanthanide ions (Tb(3+)) as well as a trypsin cleavage site was synthesized. The modified LBTtrp peptide contained two N-terminal cysteine residues to provide a stronger coupling to the silver nanoprisms (~6 nm high, ~50 nm wide). This study investigated the interaction between tryptophan, chelated Tb(3+) ions, and silver nanoprisms in solution using fluorescence and transient absorption spectroscopy. We have found that Tb(3+) luminescence decreases upon binding of the LBTtrp-Tb(3+) to silver nanoprisms and increases upon trypsin cleavage. The transient absorption spectroscopy measurements showed a significant decrease in the lifetime of the excited singlet state of tryptophan upon Tb(3+) chelation, while coupling to the silver nanoprisms did not show a significant effect on tryptophan. The results obtained in this work demonstrate a first proof of concept for a new sensitive optical biosensor in solution.

  9. Tunable anomalous Andreev reflection and triplet pairings in spin-orbit-coupled graphene

    NASA Astrophysics Data System (ADS)

    Beiranvand, Razieh; Hamzehpour, Hossein; Alidoust, Mohammad

    2016-09-01

    We theoretically study scattering process and superconducting triplet correlations in a graphene junction comprised of ferromagnet-RSO-superconductor in which RSO stands for a region with Rashba spin-orbit interaction. Our results reveal spin-polarized subgap transport through the system due to an anomalous equal-spin Andreev reflection in addition to conventional backscatterings. We calculate equal- and opposite-spin pair correlations near the F-RSO interface and demonstrate direct link of the anomalous Andreev reflection and equal-spin pairings arisen due to the proximity effect in the presence of RSO interaction. Moreover, we show that the amplitude of anomalous Andreev reflection, and thus the triplet pairings, are experimentally controllable when incorporating the influences of both tunable strain and Fermi level in the nonsuperconducting region. Our findings can be confirmed by a conductance spectroscopy experiment and may provide more insights into the proximity-induced RSO coupling in graphene layers reported recently in experiments [A. Avsar et al., Nat. Commun. 5, 4875 (2014), 10.1038/ncomms5875; Z. Wang et al., Phys. Rev. Lett. 114, 016603 (2015), 10.1103/PhysRevLett.114.016603; J. B. S. Mendes et al., Phys. Rev. Lett. 115, 226601 (2015), 10.1103/PhysRevLett.115.226601; S. Dushenko et al., Phys. Rev. Lett. 116, 166102 (2016), 10.1103/PhysRevLett.116.166102].

  10. Topology of spin meron pairs in coupled Ni/Fe/Co/Cu(001) disks

    NASA Astrophysics Data System (ADS)

    Tan, A.; Li, J.; Scholl, A.; Arenholz, E.; Young, A. T.; Li, Q.; Hwang, C.; Qiu, Z. Q.

    2016-07-01

    The meron is a special topological object that carries only one-half of the topological charge unit. In condensed matter physics, a spin meron corresponds to one-half of a spin skyrmion. As compared to the many fascinating topological properties of skyrmion materials, little is known of the properties of spin merons especially about their formation. It was confirmed only recently that hedgehog merons could exist in pairs with opposite helicities via a spin flux closure. However, it is unclear whether a single hedgehog meron could ever exist by pairing with another type of meron. Using element-resolved magnetic imaging measurements on epitaxial trilayer disks, we show that a spin meron with a full range of helicity, including the hedgehog meron, can be stabilized by pairing with another vortex meron with a fine tuning of the magnetic coupling between the two merons. Furthermore, the meron divergence is fully controlled by the polarity of the vortex meron, independent of the vortex helicity.

  11. Natural triple excitations in local coupled cluster calculations with pair natural orbitals

    NASA Astrophysics Data System (ADS)

    Riplinger, Christoph; Sandhoefer, Barbara; Hansen, Andreas; Neese, Frank

    2013-10-01

    In this work, the extension of the previously developed domain based local pair-natural orbital (DLPNO) based singles- and doubles coupled cluster (DLPNO-CCSD) method to perturbatively include connected triple excitations is reported. The development is based on the concept of triples-natural orbitals that span the joint space of the three pair natural orbital (PNO) spaces of the three electron pairs that are involved in the calculation of a given triple-excitation contribution. The truncation error is very smooth and can be significantly reduced through extrapolation to the zero threshold. However, the extrapolation procedure does not improve relative energies. The overall computational effort of the method is asymptotically linear with the system size O(N). Actual linear scaling has been confirmed in test calculations on alkane chains. The accuracy of the DLPNO-CCSD(T) approximation relative to semicanonical CCSD(T0) is comparable to the previously developed DLPNO-CCSD method relative to canonical CCSD. Relative energies are predicted with an average error of approximately 0.5 kcal/mol for a challenging test set of medium sized organic molecules. The triples correction typically adds 30%-50% to the overall computation time. Thus, very large systems can be treated on the basis of the current implementation. In addition to the linear C150H302 (452 atoms, >8800 basis functions) we demonstrate the first CCSD(T) level calculation on an entire protein, Crambin with 644 atoms, and more than 6400 basis functions.

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

    SciTech Connect

    Gilbert, Dustin A.; Ye, Li; Varea, Aïda; Agramunt-Puig, Sebastià; del Valle, Nuria; Navau, Carles; López-Barbera, José Francisco; Buchanan, Kristen S.; Hoffmann, Axel; Sánchez, Alvar; Sort, Jordi; Liu, Kai; Nogués, Josep

    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 Ir20Mn80/Fe20Ni80 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, which leads to unexpected asymmetries in the annihilation and nucleation fields. 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.

  13. 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 Ir20Mn80/Fe20Ni80 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, which leads to unexpectedmore » asymmetries in the annihilation and nucleation fields. 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

  14. Exact solutions for a type of electron pairing model with spin-orbit interactions and Zeeman coupling.

    PubMed

    Liu, Jia; Han, Qiang; Shao, L B; Wang, Z D

    2011-07-08

    A type of electron pairing model with spin-orbit interactions or Zeeman coupling is solved exactly in the framework of the Richardson ansatz. Based on the exact solutions for the case with spin-orbit interactions, it is shown rigorously that the pairing symmetry is of the p + ip wave and the ground state possesses time-reversal symmetry, regardless of the strength of the pairing interaction. Intriguingly, how Majorana fermions can emerge in the system is also elaborated. Exact results are illustrated for two systems, respectively, with spin-orbit interactions and Zeeman coupling.

  15. Exchange coupled CoPd/TbCo magneto-optic storage films

    SciTech Connect

    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.

  16. Paramagnetic molecule induced strong antiferromagnetic exchange coupling on a magnetic tunnel junction based molecular spintronics device.

    PubMed

    Tyagi, Pawan; Baker, Collin; D'Angelo, Christopher

    2015-07-31

    This paper reports our Monte Carlo (MC) studies aiming to explain the experimentally observed paramagnetic molecule induced antiferromagnetic coupling between ferromagnetic (FM) electrodes. Recently developed magnetic tunnel junction based molecular spintronics devices (MTJMSDs) were prepared by chemically bonding the paramagnetic molecules between the FM electrodes along the tunnel junction's perimeter. These MTJMSDs exhibited molecule-induced strong antiferromagnetic coupling. We simulated the 3D atomic model analogous to the MTJMSD and studied the effect of molecule's magnetic couplings with the two FM electrodes. Simulations show that when a molecule established ferromagnetic coupling with one electrode and antiferromagnetic coupling with the other electrode, then theoretical results effectively explained the experimental findings. Our studies suggest that in order to align MTJMSDs' electrodes antiparallel to each other, the exchange coupling strength between a molecule and FM electrodes should be ∼50% of the interatomic exchange coupling for the FM electrodes.

  17. 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.

  18. Influence of ion bombardment induced patterning of exchange bias in pinned artificial ferrimagnets on the interlayer exchange coupling

    SciTech Connect

    Hoeink, V.; Schmalhorst, J.; Reiss, G.; Weis, T.; Lengemann, D.; Engel, D.; Ehresmann, A.

    2008-06-15

    Artificial ferrimagnets have many applications as, e.g., pinned reference electrodes in magnetic tunnel junctions. It is known that the application of ion bombardment (IB) induced patterning of the exchange bias coupling of a single layer reference electrode in magnetic tunnel junctions with He ions is possible. For applications as, e.g., special types of magnetic logic, a combination of the IB induced patterning of the exchange bias coupling and the implementation of an artificial ferrimagnet as reference electrode is desirable. Here, investigations for a pinned artificial ferrimagnet with a Ru interlayer, which is frequently used in magnetic tunnel junctions, are presented. It is shown that in this kind of samples the exchange bias can be increased or rotated by IB induced magnetic patterning with 10 keV He ions without a destruction of the antiferromagnetic interlayer exchange coupling. An IrMn/Py/Co/Cu/Co stack turned out to be more sensitive to the influence of IB than the Ru based artificial ferrimagnet.

  19. A molecular dynamics study of phase transition in strongly coupled pair-ion plasmas

    SciTech Connect

    Baruah, Swati; Ganesh, R.; Avinash, K.

    2015-08-15

    Existence of phase transition in strongly coupled pair-ion plasmas with soft core is investigated. Extensive Molecular Dynamics (MD) simulations are performed in the canonical ensemble, for such plasmas, at different temperatures, to analyze phase stability. Our studies show interesting phase co-existence between liquid-like and vapor-like phases. The different phases are identified by calculating the ensemble averaged density. This and the corresponding critical properties are calculated directly from MD simulation. The critical temperature of vapor-liquid coexistence is obtained, and the corresponding critical value of density is also estimated for different sizes of the soft core. We have used a novel method that allows the location of phase coexistence through a constant density simulation in which the temperature is changed in a single time-step (quenching) in order to place the system in a thermodynamically and mechanically unstable state, resulting in spontaneous separation of two coexisting phases. The results obtained from this temperature quench MD method also show the coexistence of vapor-liquid phase in pair-ion plasmas. The critical exponents obtained directly from MD simulation are found to be in close agreement with the values predicted by a mean-field theory.

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

    NASA Astrophysics Data System (ADS)

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

    2017-04-01

    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.

  1. Magnetic susceptibility and exchange coupling in the mineral ardennite

    USGS Publications Warehouse

    Thorpe, A.N.; Senftle, F.E.; Donnay, G.

    1969-01-01

    Ardennite, a rare silicate mineral, contains about 19 wt.% manganese. Some of the manganese atoms are in positions which are close enough to allow negative exchange and hence a reduction of the total magnetic susceptibility. It is shown that the susceptibility can be accounted for approximately by the treatment of Earnshaw and Lewis (1958) for S = 5 2 and a Hamiltonian H = -2g??Hb-2JS1??S2. ?? 1969.

  2. An efficient and near linear scaling pair natural orbital based local coupled cluster method

    NASA Astrophysics Data System (ADS)

    Riplinger, Christoph; Neese, Frank

    2013-01-01

    In previous publications, it was shown that an efficient local coupled cluster method with single- and double excitations can be based on the concept of pair natural orbitals (PNOs) [F. Neese, A. Hansen, and D. G. Liakos, J. Chem. Phys. 131, 064103 (2009), 10.1063/1.3173827]. The resulting local pair natural orbital-coupled-cluster single double (LPNO-CCSD) method has since been proven to be highly reliable and efficient. For large molecules, the number of amplitudes to be determined is reduced by a factor of 105-106 relative to a canonical CCSD calculation on the same system with the same basis set. In the original method, the PNOs were expanded in the set of canonical virtual orbitals and single excitations were not truncated. This led to a number of fifth order scaling steps that eventually rendered the method computationally expensive for large molecules (e.g., >100 atoms). In the present work, these limitations are overcome by a complete redesign of the LPNO-CCSD method. The new method is based on the combination of the concepts of PNOs and projected atomic orbitals (PAOs). Thus, each PNO is expanded in a set of PAOs that in turn belong to a given electron pair specific domain. In this way, it is possible to fully exploit locality while maintaining the extremely high compactness of the original LPNO-CCSD wavefunction. No terms are dropped from the CCSD equations and domains are chosen conservatively. The correlation energy loss due to the domains remains below <0.05%, which implies typically 15-20 but occasionally up to 30 atoms per domain on average. The new method has been given the acronym DLPNO-CCSD ("domain based LPNO-CCSD"). The method is nearly linear scaling with respect to system size. The original LPNO-CCSD method had three adjustable truncation thresholds that were chosen conservatively and do not need to be changed for actual applications. In the present treatment, no additional truncation parameters have been introduced. Any additional truncation

  3. Time to Go Beyond Triple-Gauge-Boson-Coupling Interpretation of W Pair Production

    NASA Astrophysics Data System (ADS)

    Zhang, Zhengkang

    2017-01-01

    W boson pair production processes at e+e- and p p colliders have been conventionally interpreted as measurements of W W Z and W W γ triple gauge couplings (TGCs). Such an interpretation is based on the assumption that new physics effects other than anomalous TGCs are negligible. While this "TGC dominance assumption" was well motivated and useful at LEP2 thanks to precision electroweak constraints, it is already challenged by recent LHC data. In fact, contributions from anomalous Z boson couplings that are allowed by electroweak precision data but neglected in LHC analyses, which are enhanced at high energy, can even dominate over those from the anomalous TGCs considered. This limits the generality of the anomalous TGC constraints derived in current analyses and necessitates extension of the analysis framework and a change of physics interpretation. The issue will persist as we continue to explore the high-energy frontier. We clarify and analyze the situation in the effective field theory framework, which provides a useful organizing principle for understanding standard model deviations in the high-energy regime.

  4. Inter-strand coupling and base pairing sequences in DNA charge transport.

    NASA Astrophysics Data System (ADS)

    Yudiarsah, Efta; Ulloa, Sergio

    2006-03-01

    The electronic transport properties of double-stranded DNA are studied using a tight-binding Hamiltonian. Transfer and scattering matrix methods for double strands are employed simultaneously in the calculation, guaranteeing numerical stability. Realistic on-site energies [1] and hopping constants are used in the model [2]. The role of inter-strand coupling is shown to be extremely important for random sequences typical of genetic DNA. In contrast, inter-strand coupling only changes slightly the charge transport properties for more periodic sequences. The effect of base-pairing across strands and details of the sequences were investigated. Our model shows that the resistance of DNA depends on the sequences and the ratio of the bases. This agrees with previous results by Roche [3]. The resistance is also shown to increase with the concentration of different bases in a homogenous strand, and we find that for certain sequences only short-range electronic transport is possible.[1] H. Sugiyama and I. Saito, J. Am. Chem. Soc. 118, 7063 (1996).[2] A. A. Voityuk, J. Jortner, M. Bixon, and N. Rosch, J. Chem. Phys. 114, 5614 (2001).[3] S. Roche, Phys. Rev. Lett. 91, 108101 (2003).

  5. Radical-pair model of magnetoreception with spin-orbit coupling

    NASA Astrophysics Data System (ADS)

    Lambert, Neill; De Liberato, Simone; Emary, Clive; Nori, Franco

    2013-08-01

    The mechanism used by migratory birds to orientate themselves using the geomagnetic field is still a mystery in many species. The radical pair mechanism, in which very weak magnetic fields can influence certain types of spin-dependent chemical reactions, leading to biologically observable signals, has recently imposed itself as one of the most promising candidates for certain species. This is thanks both to its extreme sensitivity and its capacity to reproduce results from behavioral studies. Still, in order to gain a directional sensitivity, an anisotropic mechanism is needed. Recent proposals have explored the possibility that such an anisotropy is due to the electron-nucleus hyperfine interaction. In this work we explore a different possibility, in which the anisotropy is due to spin-orbit coupling between the electron spin and its angular momentum. We will show how a spin-orbit coupling-based magnetic compass can have performances comparable with the usually studied nuclear hyperfine based mechanism. Our results could thus help researchers actively looking for candidate biological molecules which may host magnetoreceptive functions, both to describe magnetoreception in birds as well as to develop artificial chemical compass systems.

  6. Robust conversion of singlet spin order in coupled spin-1/2 pairs by adiabatically ramped RF-fields.

    PubMed

    Pravdivtsev, Andrey N; Kiryutin, Alexey S; Yurkovskaya, Alexandra V; Vieth, Hans-Martin; Ivanov, Konstantin L

    2016-12-01

    We propose a robust and highly efficient NMR technique to create singlet spin order from longitudinal spin magnetization in coupled spin-½ pairs and to perform backward conversion (singlet order)→magnetization. In this method we exploit adiabatic ramping of an RF-field in order to drive transitions between the singlet state and the T± triplet states of a spin pair under study. We demonstrate that the method works perfectly for both strongly and weakly coupled spin pairs, providing a conversion efficiency between the singlet spin order and magnetization, which is equal to the theoretical maximum. We anticipate that the proposed technique is useful for generating long-lived singlet order, for preserving spin hyperpolarization and for analyzing singlet spin order in nearly equivalent spin pairs in specially designed molecules and in low-field NMR studies.

  7. Synthetic dimensions in the strong-coupling limit: Supersolids and pair superfluids

    NASA Astrophysics Data System (ADS)

    Bilitewski, Thomas; Cooper, Nigel R.

    2016-08-01

    We study the many-body phases of bosonic atoms with N internal states confined to a one-dimensional (1D) optical lattice under the influence of a synthetic magnetic field and strong repulsive interactions. The N internal states of the atoms are coupled via Raman transitions creating the synthetic magnetic field in the space of internal spin states corresponding to recent experimental realizations. We focus on the case of strong SU(N ) invariant local density-density interactions in which each site of the 1D lattice is at most singly occupied, and strong Raman coupling, in distinction to previous work which has focused on the weak Raman coupling case. This allows us to keep only a single state per site and derive a low-energy effective spin-1 /2 model. The effective model contains first-order nearest-neighbor tunneling terms, second-order nearest-neighbor interactions, and correlated next-nearest-neighbor tunneling terms. By adjusting the flux ϕ , one can tune the relative importance of first-order and second-order terms in the effective Hamiltonian. In particular, first-order terms can be set to zero, realizing a model with dominant second-order terms. We show that the resulting competition between density-dependent tunneling and repulsive density-density interaction leads to an interesting phase diagram including a phase with long-range pair-superfluid correlations. The method can be straightforwardly extended to higher dimensions and lattices of arbitrary geometry, including geometrically frustrated lattices where the interplay of frustration, interactions, and kinetic terms is expected to lead to even richer physics.

  8. Positive exchange bias observed in Pt-inserted Cr{sub 2}O{sub 3}/Co exchange coupled bilayers

    SciTech Connect

    Nozaki, T. Oida, M.; Ashida, T.; Shimomura, N.; Sahashi, M.; Shibata, T.

    2014-11-24

    We investigated the effect of Pt insertion on a Cr{sub 2}O{sub 3}/Co exchange coupling system. The perpendicular exchange bias μ{sub 0}H{sub ex} decreased with increasing Pt insertion layer thickness, and we observed positive μ{sub 0}H{sub ex} for samples with relatively thick Pt insertion layers. We also examined the cooling field μ{sub 0}H{sub fc} dependence of μ{sub 0}H{sub ex} for the samples. At small μ{sub 0}H{sub fc}, all samples exhibited negative μ{sub 0}H{sub ex}. With increasing μ{sub 0}H{sub fc}, a shift of μ{sub 0}H{sub ex} from negative to positive was observed. In the past, similar behaviors were observed for FeF{sub 2}/Fe systems exhibiting positive μ{sub 0}H{sub ex}. In addition, the μ{sub 0}H{sub fc} dependence of μ{sub 0}H{sub ex} was well fitted by an equation taking into account the Zeeman energy at the surface of an antiferromagnet as well as an antiferromagnetic exchange coupling. The results strongly suggest that (1) Cr{sub 2}O{sub 3} surface spin is affected by the external magnetic field and (2) the coupling at the Cr{sub 2}O{sub 3}/Pt/Co interface is antiferromagnetic.

  9. Microscopic theory of the Coulomb based exchange coupling in magnetic tunnel junctions.

    PubMed

    Udalov, O G; Beloborodov, I S

    2017-05-04

    We study interlayer exchange coupling based on the many-body Coulomb interaction between conduction electrons in magnetic tunnel junction. This mechanism complements the known interaction between magnetic layers based on virtual electron hopping (or spin currents). We find that these two mechanisms have different behavior on system parameters. The Coulomb based coupling may exceed the hopping based exchange. We show that the Coulomb based exchange interaction, in contrast to the hopping based coupling, depends strongly on the dielectric constant of the insulating layer. The dependence of the interlayer exchange interaction on the dielectric properties of the insulating layer in magnetic tunnel junction is similar to magneto-electric effect where electric and magnetic degrees of freedom are coupled. We calculate the interlayer coupling as a function of temperature and electric field for magnetic tunnel junction with ferroelectric layer and show that the exchange interaction between magnetic leads has a sharp decrease in the vicinity of the ferroelectric phase transition and varies strongly with external electric field.

  10. Energy Exchange in Driven Open Quantum Systems at Strong Coupling

    NASA Astrophysics Data System (ADS)

    Carrega, Matteo; Solinas, Paolo; Sassetti, Maura; Weiss, Ulrich

    2016-06-01

    The time-dependent energy transfer in a driven quantum system strongly coupled to a heat bath is studied within an influence functional approach. Exact formal expressions for the statistics of energy dissipation into the different channels are derived. The general method is applied to the driven dissipative two-state system. It is shown that the energy flows obey a balance relation, and that, for strong coupling, the interaction may constitute the major dissipative channel. Results in analytic form are presented for the particular value K =1/2 of strong Ohmic dissipation. The energy flows show interesting behaviors including driving-induced coherences and quantum stochastic resonances. It is found that the general characteristics persists for K near 1/2 .

  11. Magnetic patterning: local manipulation of the intergranular exchange coupling via grain boundary engineering

    PubMed Central

    Huang, Kuo-Feng; Liao, Jung-Wei; Hsieh, Cheng-Yu; Wang, Liang-Wei; Huang, Yen-Chun; Wen, Wei-Chih; Chang, Mu-Tung; Lo, Shen-Chuan; Yuan, Jun; Lin, Hsiu-Hau; Lai, Chih-Huang

    2015-01-01

    Magnetic patterning, with designed spatial profile of the desired magnetic properties, has been a rising challenge for developing magnetic devices at nanoscale. Most existing methods rely on locally modifying magnetic anisotropy energy or saturation magnetization, and thus post stringent constraints on the adaptability in diverse applications. We propose an alternative route for magnetic patterning: by manipulating the local intergranular exchange coupling to tune lateral magnetic properties. As demonstration, the grain boundary structure of Co/Pt multilayers is engineered by thermal treatment, where the stress state of the multilayers and thus the intergranular exchange coupling can be modified. With Ag passivation layers on top of the Co/Pt multilayers, we can hinder the stress relaxation and grain boundary modification. Combining the pre-patterned Ag passivation layer with thermal treatment, we can design spatial variations of the magnetic properties by tuning the intergranular exchange coupling, which diversifies the magnetic patterning process and extends its feasibility for varieties of new devices. PMID:26156786

  12. Separation of intermediates of iron-catalyzed dopamine oxidation reactions using reversed-phase ion-pairing chromatography coupled in tandem with UV-visible and ESI-MS detections.

    PubMed

    Zhang, Lin; Yagnik, Gargey; Jiang, Dianlu; Shi, Shuyun; Chang, Peter; Zhou, Feimeng

    2012-12-12

    Reversed-phase ion-pairing chromatography (RP-IPC) is coupled on-line with electrospray ionization-mass spectrometry (ESI-MS) through an interface comprising a four-way switch valve and an anion exchange column. Regeneration of the anion exchange column can be accomplished on-line by switching the four-way switch valve to interconnect the column to a regeneration solution. Positioning the anion exchange column between the RP-IPC and ESI-MS instruments allows the ion-pairing reagent (IPR) sodium octane sulfonate to be removed. The IPC-ESI-MS method enabled us to separate and detect four intermediates of the Fe(III)-catalyzed dopamine oxidation. In particular, 6-hydroxydopamine, which is short-lived and highly neurotoxic, was detected and quantified. Together with the separation of other intermediates, gaining insight into the mechanism and kinetics of the Fe(III)-catalyzed dopamine oxidation becomes possible.

  13. DNA pairing is an important step in the process of targeted nucleotide exchange.

    PubMed

    Drury, Miya D; Kmiec, Eric B

    2003-02-01

    Modified single-stranded DNA oligonucleotides can direct the repair of genetic mutations in yeast, plant and mammalian cells. The mechanism by which these molecules exert their effect is being elucidated, but the first phase is likely to involve the homologous alignment of the single strand with its complementary sequence in the target gene. In this study, we establish the importance of such DNA pairing in facilitating the gene repair event. Oligonucleotide-directed repair occurs at a low frequency in an Escherichia coli strain (DH10B) lacking the RECA DNA pairing function. Repair activity can be rescued by using purified RecA protein to catalyze the assimilation of oligonucleotide vectors into a plasmid containing a mutant kanamycin resistance gene in vitro. Electroporation of the preformed complex into DH10B cells results in high levels of gene repair activity, evidenced by the appearance of kanamycin-resistant colonies. Gene repair is dependent on the formation of a double-displacement loop (double-D-loop), a recombination intermediate containing two single-stranded oligonucleotides hybridized to opposite strands of the plasmid at the site of the point mutation. The heightened level of stability of the double-D-loop enables it to serve as an active template for the DNA repair events. The data establish DNA pairing and the formation of the double-D-loop as important first steps in the process of gene repair.

  14. Micromagnetic simulation of ferrimagnetic TbFeCo films with exchange coupled nanophases

    NASA Astrophysics Data System (ADS)

    Ma, Chung T.; Li, Xiaopu; Poon, S. Joseph

    2016-11-01

    Amorphous ferrimagnetic TbFeCo thin films are found to exhibit exchange bias effect near the compensation temperature by magnetic hysteresis loop measurement. The observed exchange anisotropy is believed to originate from the exchange interaction between the two nanoscale amorphous phases distributed within the films. Here, we present a computational model of phase-separated TbFeCo using micromagnetic simulation. Two types of cells with different Tb concentration are distributed within the simulated space to obtain a heterogeneous structure consisting of two nanoscale amorphous phases. Each cell contains separated Tb and FeCo components, forming two antiferromagnetically coupled sublattices. Using this model, we are able to show the existence of exchange bias effect, and the shift in hysteresis loops is in agreement with experiment. The micromagnetic model developed herein for a heterogeneous magnetic material may also account for some recent measurements of exchange bias effect in crystalline films.

  15. Impact of orthogonal exchange coupling on magnetic anisotropy in antiferromagnetic oxides/ferromagnetic systems

    NASA Astrophysics Data System (ADS)

    Kuświk, Piotr; Lana Gastelois, Pedro; Głowiński, Hubert; Przybylski, Marek; Kirschner, Jürgen

    2016-10-01

    The influence of interface exchange coupling on magnetic anisotropy in the antiferromagnetic oxide/Ni system is investigated. We show how interfacial exchange coupling can be employed not only to pin the magnetization of the ferromagnetic layer but also to support magnetic anisotropy to orient the easy magnetization axis perpendicular to the film plane. The fact that this effect is only observed below the Néel temperature of all investigated antiferromagnetic oxides with significantly different magnetocrystalline anisotropies gives evidence that antiferromagnetic ordering is a source of the additional contribution to the perpendicular effective magnetic anisotropy.

  16. Impact of orthogonal exchange coupling on magnetic anisotropy in antiferromagnetic oxides/ferromagnetic systems.

    PubMed

    Kuświk, Piotr; Gastelois, Pedro Lana; Głowiński, Hubert; Przybylski, Marek; Kirschner, Jürgen

    2016-10-26

    The influence of interface exchange coupling on magnetic anisotropy in the antiferromagnetic oxide/Ni system is investigated. We show how interfacial exchange coupling can be employed not only to pin the magnetization of the ferromagnetic layer but also to support magnetic anisotropy to orient the easy magnetization axis perpendicular to the film plane. The fact that this effect is only observed below the Néel temperature of all investigated antiferromagnetic oxides with significantly different magnetocrystalline anisotropies gives evidence that antiferromagnetic ordering is a source of the additional contribution to the perpendicular effective magnetic anisotropy.

  17. A facile way to realize exchange coupling interaction in hard/soft magnetic composites

    NASA Astrophysics Data System (ADS)

    Li, Dongyun; Wang, Fan; Xia, Ailin; Zhang, Lijiao; Li, Tingting; Jin, Chuangui; Liu, Xianguo

    2016-11-01

    SrFe12O19/CoFe2O4 and SrFe12O19/Fe-B hard/soft magnetic composites were obtained by using powders synthesized via a hydrothermal and a molten salt method, respectively. The exchange coupling interaction was found to exist in the composites after a facile grinding according to the results of magnetic hysteresis loops and irreversible sloping recoil loops. It can be found that different grinding time affects their magnetic properties slightly. Our study proves that the conditions of realizing exchange coupling interaction may not be so stringent.

  18. Homoclinic orbits and chaos in a pair of parametrically driven coupled nonlinear resonators

    NASA Astrophysics Data System (ADS)

    Kenig, Eyal; Tsarin, Yuriy A.; Lifshitz, Ron

    2011-07-01

    We study the dynamics of a pair of parametrically driven coupled nonlinear mechanical resonators of the kind that is typically encountered in applications involving microelectromechanical systems (MEMS) and nanoelectromechanical systems (NEMS). We take advantage of the weak damping that characterizes these systems to perform a multiple-scales analysis and obtain amplitude equations, describing the slow dynamics of the system. This picture allows us to expose the existence of homoclinic orbits in the dynamics of the integrable part of the slow equations of motion. Using a version of the high-dimensional Melnikov approach, developed by G. Kovačič and S. Wiggins [Physica DPDNPDT0167-278910.1016/0167-2789(92)90092-2 57, 185 (1992)], we are able to obtain explicit parameter values for which these orbits persist in the full system, consisting of both Hamiltonian and non-Hamiltonian perturbations, to form so-called Šilnikov orbits, indicating a loss of integrability and the existence of chaos. Our analytical calculations of Šilnikov orbits are confirmed numerically.

  19. HLA Matching Trumps Donor Age: Donor-Recipient Pairing Characteristics That Impact Long-Term Success in Living Donor Kidney Transplantation in the Era of Paired Kidney Exchange

    PubMed Central

    Milner, John; Melcher, Marc L.; Lee, Brian; Veale, Jeff; Ronin, Matthew; D'Alessandro, Tom; Hil, Garet; Fry, Phillip C.; Shannon, Patrick W.

    2016-01-01

    Background We sought to identify donor characteristics influencing long-term graft survival, expressed by a novel measure, kidney life years (KLYs), in living donor kidney transplantation (LDKT). Methods Cox and multiple regression analyses were applied to data from the Scientific Registry for Transplant Research from 1987 to 2015. Dependent variable was KLYs. Results Living donor kidney transplantation (129 273) were performed from 1987 to 2013 in the United States. To allow sufficient time to assess long-term results, outcomes of LDKTs between 1987 and 2001 were analyzed. After excluding cases where a patient died with a functioning graft (8301) or those missing HLA data (9), 40 371 cases were analyzed. Of 18 independent variables, the focus became the 4 variables that were the most statistically and clinically significant in that they are potentially modifiable in donor selection (P <0.0001; ie, HLA match points, donor sex, donor biological sibling and donor age). HLA match points had the strongest relationship with KLYs, was associated with the greatest tendency toward graft longevity on Cox regression, and had the largest increase in KLYs (2.0 year increase per 50 antigen Match Points) based on multiple regression. Conclusions In cases when a patient has multiple potential donors, such as through paired exchange, graft life might be extended when a donor with favorable matching characteristics is selected. PMID:27830179

  20. Thermodynamics of information exchange between two coupled quantum dots

    NASA Astrophysics Data System (ADS)

    Kutvonen, Aki; Sagawa, Takahiro; Ala-Nissila, Tapio

    2016-03-01

    We propose a setup based on two coupled quantum dots where thermodynamics of a measurement can be quantitatively characterized. The information obtained in the measurement can be utilized by performing feedback in a manner apparently breaking the second law of thermodynamics. In this way the setup can be operated as a Maxwell's demon, where both the measurement and feedback are performed separately by controlling an external parameter. This is analogous to the case of the original Szilard engine. Since the setup contains both the microscopic demon and the engine itself, the operation of the whole measurement-feedback cycle can be explained in detail at the level of single realizations. In addition, we derive integral fluctuation relations for both the bare and coarse-grained entropy productions in the setup.

  1. Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation.

    PubMed

    van Aggelen, Helen; Yang, Yang; Yang, Weitao

    2014-05-14

    Despite their unmatched success for many applications, commonly used local, semi-local, and hybrid density functionals still face challenges when it comes to describing long-range interactions, static correlation, and electron delocalization. Density functionals of both the occupied and virtual orbitals are able to address these problems. The particle-hole (ph-) Random Phase Approximation (RPA), a functional of occupied and virtual orbitals, has recently known a revival within the density functional theory community. Following up on an idea introduced in our recent communication [H. van Aggelen, Y. Yang, and W. Yang, Phys. Rev. A 88, 030501 (2013)], we formulate more general adiabatic connections for the correlation energy in terms of pairing matrix fluctuations described by the particle-particle (pp-) propagator. With numerical examples of the pp-RPA, the lowest-order approximation to the pp-propagator, we illustrate the potential of density functional approximations based on pairing matrix fluctuations. The pp-RPA is size-extensive, self-interaction free, fully anti-symmetric, describes the strong static correlation limit in H2, and eliminates delocalization errors in H2(+) and other single-bond systems. It gives surprisingly good non-bonded interaction energies--competitive with the ph-RPA--with the correct R(-6) asymptotic decay as a function of the separation R, which we argue is mainly attributable to its correct second-order energy term. While the pp-RPA tends to underestimate absolute correlation energies, it gives good relative energies: much better atomization energies than the ph-RPA, as it has no tendency to underbind, and reaction energies of similar quality. The adiabatic connection in terms of pairing matrix fluctuation paves the way for promising new density functional approximations.

  2. O2 activation by binuclear Cu sites: Noncoupled versus exchange coupled reaction mechanisms

    NASA Astrophysics Data System (ADS)

    Chen, Peng; Solomon, Edward I.

    2004-09-01

    Binuclear Cu proteins play vital roles in O2 binding and activation in biology and can be classified into coupled and noncoupled binuclear sites based on the magnetic interaction between the two Cu centers. Coupled binuclear Cu proteins include hemocyanin, tyrosinase, and catechol oxidase. These proteins have two Cu centers strongly magnetically coupled through direct bridging ligands that provide a mechanism for the 2-electron reduction of O2 to a µ-2:2 side-on peroxide bridged species. This side-on bridged peroxo-CuII2 species is activated for electrophilic attack on the phenolic ring of substrates. Noncoupled binuclear Cu proteins include peptidylglycine -hydroxylating monooxygenase and dopamine -monooxygenase. These proteins have binuclear Cu active sites that are distant, that exhibit no exchange interaction, and that activate O2 at a single Cu center to generate a reactive CuII/O2 species for H-atom abstraction from the C-H bond of substrates. O2 intermediates in the coupled binuclear Cu enzymes can be trapped and studied spectroscopically. Possible intermediates in noncoupled binuclear Cu proteins can be defined through correlation to mononuclear CuII/O2 model complexes. The different intermediates in these two classes of binuclear Cu proteins exhibit different reactivities that correlate with their different electronic structures and exchange coupling interactions between the binuclear Cu centers. These studies provide insight into the role of exchange coupling between the Cu centers in their reaction mechanisms.

  3. Detection of intermolecular homonuclear dipolar coupling in organic rich shale by transverse relaxation exchange.

    PubMed

    Washburn, Kathryn E; Cheng, Yuesheng

    2017-03-04

    The mechanism behind surface relaxivity within organic porosity in shales has been an unanswered question. Here, we present results that confirm the existence of intermolecular homonuclear dipolar coupling between solid and liquid phases in sedimentary organic matter. Transverse magnetization exchange measurements were performed on an organic-rich shale saturated with liquid hydrocarbon. Liquid and solid constituents were identified through both sample resaturation and through their T1/T2 ratios. Extensive cross peaks are observed in the T2-T2 exchange spectra between the solid and liquid constituents, indicating an exchange of magnetization between the two phases. This result cannot arise from physical molecular diffusion, and the dissolution energies are too high for chemical exchange, such that the magnetization exchange must arise from intermolecular homonuclear dipolar coupling. These results both confirm a possible source of surface relaxivity in organic matter and emphasize caution in the use of standard porous media interpretations of relaxation results in shales because of coupling between different magnetization environments.

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

    SciTech Connect

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

    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 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.

  5. 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

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

    PubMed Central

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

    2015-01-01

    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. PMID:26508587

  7. Effects of Exchange Energy and Spin-Orbit Coupling on Bond Energies

    ERIC Educational Resources Information Center

    Smith, Derek W.

    2004-01-01

    Since chemical reactions involve the breaking and making of bonds, understanding the relative strengths of bonds is of paramount importance in the study, teaching, and practice of chemistry. Further, it is showed that free atoms having p(super n) configuration with n = 2,3, or 4 are stabilized by exchange energy, and by spin-orbit coupling for n =…

  8. Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain-Based Local Pair Natural Orbital Coupled Cluster Study.

    PubMed

    Bistoni, Giovanni; Auer, Alexander A; Neese, Frank

    2017-01-18

    The interaction of Lewis acids and bases in both classical Lewis adducts and frustrated Lewis pairs (FLPs) is investigated to elucidate the role that London dispersion plays in different situations. The analysis comprises 14 different adducts between tris(pentafluorophenyl)borane and a series of phosphines, carbenes, and amines with various substituents, differing in both steric and electronic properties. The domain-based local pair natural orbital coupled-cluster (DLPNO-CCSD(T)) method is used in conjunction with the recently introduced local energy decomposition (LED) analysis to obtain state-of-the-art dissociation energies and, at the same time, a clear-cut definition of the London dispersion component of the interaction, with the ultimate goal of aiding in the development of designing principles for acid/base pairs with well-defined bonding features and reactivity. In agreement with previous DFT investigations, it is found that the London dispersion dominates the interaction energy in FLPs, and is also remarkably strong in Lewis adducts. In these latter systems, its magnitude can be easily modulated by modifying the polarizability of the substituents on the basic center, which is consistent with the recently introduced concept of dispersion energy donors. By counteracting the destabilizing energy contribution associated with the deformation of the monomers, the London dispersion drives the stability of many Lewis adducts.

  9. Exchange coupling in hybrid anisotropy magnetic multilayers quantified by vector magnetometry

    SciTech Connect

    Morrison, C. Miles, J. J.; Thomson, T.; Anh Nguyen, T. N.; Fang, Y.; Dumas, R. K.; Åkerman, J.

    2015-05-07

    Hybrid anisotropy thin film heterostructures, where layers with perpendicular and in-plane anisotropy are separated by a thin spacer, are novel materials for zero/low field spin torque oscillators and bit patterned media. Here, we report on magnetization reversal and exchange coupling in a archetypal Co/Pd (perpendicular)-NiFe (in-plane) hybrid anisotropy system studied using vector vibrating sample magnetometry. This technique allows us to quantify the magnetization reversal in each individual magnetic layer, and measure of the interlayer exchange as a function of non-magnetic spacer thickness. At large (>1 nm) spacer thicknesses Ruderman-Kittel-Kasuya-Yosida-like exchange dominates, with orange-peel coupling providing a significant contribution only for sub-nm spacer thickness.

  10. Accurate bond energies of biodiesel methyl esters from multireference averaged coupled-pair functional calculations.

    PubMed

    Oyeyemi, Victor B; Keith, John A; Carter, Emily A

    2014-09-04

    Accurate bond dissociation energies (BDEs) are important for characterizing combustion chemistry, particularly the initial stages of pyrolysis. Here we contribute to evaluating the thermochemistry of biodiesel methyl ester molecules using ab initio BDEs derived from a multireference averaged coupled-pair functional (MRACPF2)-based scheme. Having previously validated this approach for hydrocarbons and a variety of oxygenates, herein we provide further validation for bonds within carboxylic acids and methyl esters, finding our scheme predicts BDEs within chemical accuracy (i.e., within 1 kcal/mol) for these molecules. Insights into BDE trends with ester size are then analyzed for methyl formate through methyl crotonate. We find that the carbonyl group in the ester moiety has only a local effect on BDEs. C═C double bonds in ester alkyl chains are found to increase the strengths of bonds adjacent to the double bond. An important exception are bonds beta to C═C or C═O bonds, which produce allylic-like radicals upon dissociation. The observed trends arise from different degrees of geometric relaxation and resonance stabilization in the radicals produced. We also compute BDEs in various small alkanes and alkenes as models for the long hydrocarbon chain of actual biodiesel methyl esters. We again show that allylic bonds in the alkenes are much weaker than those in the small methyl esters, indicating that hydrogen abstractions are more likely at the allylic site and even more likely at bis-allylic sites of alkyl chains due to more electrons involved in π-resonance in the latter. Lastly, we use the BDEs in small surrogates to estimate heretofore unknown BDEs in large methyl esters of biodiesel fuels.

  11. A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies.

    PubMed

    Helmich, Benjamin; Hättig, Christof

    2013-08-28

    We demonstrate how to extend the pair natural orbital (PNO) methodology for excited states, presented in a previous work for the perturbative doubles correction to configuration interaction singles (CIS(D)), to iterative coupled cluster methods such as the approximate singles and doubles model CC2. The original O(N(5)) scaling of the PNO construction is reduced by using orbital-specific virtuals (OSVs) as an intermediate step without spoiling the initial accuracy of the PNO method. Furthermore, a slower error convergence for charge-transfer states is analyzed and resolved by a numerical Laplace transformation during the PNO construction, so that an equally accurate treatment of local and charge-transfer excitations is achieved. With state-specific truncated PNO expansions, the eigenvalue problem is solved by combining the Davidson algorithm with deflation to project out roots that have already been determined and an automated refresh with a generation of new PNOs to achieve self-consistency of the PNO space. For a large test set, we found that truncation errors for PNO-CC2 excitation energies are only slightly larger than for PNO-CIS(D). The computational efficiency of PNO-CC2 is demonstrated for a large organic dye, where a reduction of the doubles space by a factor of more than 1000 is obtained compared to the canonical calculation. A compression of the doubles space by a factor 30 is achieved by a unified OSV space only. Moreover, calculations with the still preliminary PNO-CC2 implementation on a series of glycine oligomers revealed an early break even point with a canonical RI-CC2 implementation between 100 and 300 basis functions.

  12. A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies

    NASA Astrophysics Data System (ADS)

    Helmich, Benjamin; Hättig, Christof

    2013-08-01

    We demonstrate how to extend the pair natural orbital (PNO) methodology for excited states, presented in a previous work for the perturbative doubles correction to configuration interaction singles (CIS(D)), to iterative coupled cluster methods such as the approximate singles and doubles model CC2. The original O(N^5) scaling of the PNO construction is reduced by using orbital-specific virtuals (OSVs) as an intermediate step without spoiling the initial accuracy of the PNO method. Furthermore, a slower error convergence for charge-transfer states is analyzed and resolved by a numerical Laplace transformation during the PNO construction, so that an equally accurate treatment of local and charge-transfer excitations is achieved. With state-specific truncated PNO expansions, the eigenvalue problem is solved by combining the Davidson algorithm with deflation to project out roots that have already been determined and an automated refresh with a generation of new PNOs to achieve self-consistency of the PNO space. For a large test set, we found that truncation errors for PNO-CC2 excitation energies are only slightly larger than for PNO-CIS(D). The computational efficiency of PNO-CC2 is demonstrated for a large organic dye, where a reduction of the doubles space by a factor of more than 1000 is obtained compared to the canonical calculation. A compression of the doubles space by a factor 30 is achieved by a unified OSV space only. Moreover, calculations with the still preliminary PNO-CC2 implementation on a series of glycine oligomers revealed an early break even point with a canonical RI-CC2 implementation between 100 and 300 basis functions.

  13. Modulation of interlayer exchange coupling strength in magnetic tunnel junctions via strain effect

    SciTech Connect

    Jiang, Xin Li, Zhipeng; Zheng, Yuankai; Kaiser, Christian; Diao, Zhitao; Fang, Jason; Leng, Qunwen

    2015-09-15

    Interlayer exchange coupling of two ferromagnetic electrodes separated by a thin MgO tunnel barrier is investigated using magneto-optical Kerr effect. We find that the coupling field can be reduced by more than 40% as the thickness of a top Ta capping layer increases from 0.5 to 1.2 nm. In contrast, a similar film stack with an additional 3 nm Ru capping layer displays no such dependence on Ta thickness. Transmission electron microscopy study shows that the oxidation of the exposed Ta capping layer induces changes in the crystalline structures of the underlying films, giving rise to the observed reduction of the interlayer coupling field.

  14. On the use of a weak-coupling thermostat in replica-exchange molecular dynamics simulations.

    PubMed

    Lin, Zhixiong; van Gunsteren, Wilfred F

    2015-07-21

    In a molecular dynamics (MD) simulation, various thermostat algorithms, including Langevin dynamics (LD), Nosé-Hoover (NH), and weak-coupling (WC) thermostats, can be used to keep the simulation temperature constant. A canonical ensemble is generated by the use of LD and NH, while the nature of the ensemble produced by WC has not yet been identified. A few years ago, it was shown that when using a WC thermostat with particular values of the temperature coupling time for liquid water at ambient temperature and pressure, the distribution of the potential energy is less wide than the canonical one. This led to an artifact in temperature replica-exchange molecular dynamics (T-REMD) simulations in which the potential energy distributions appear not to be equal to the ones of standard MD simulations. In this paper, we re-investigate this problem. We show that this artifact is probably due to the ensemble generated by WC being incompatible with the T-REMD replica-exchange criterion, which assumes a canonical configurational ensemble. We also show, however, that this artifact can be reduced or even eliminated by particular choices of the temperature coupling time of WC and the replica-exchange time period of T-REMD, i.e., when the temperature coupling time is chosen very close to the MD time step or when the exchange time period is chosen large enough. An attempt to develop a T-REMD replica-exchange criterion which is likely to be more compatible with the WC configurational ensemble is reported. Furthermore, an exchange criterion which is compatible with a microcanonical ensemble is used in total energy REMD simulations.

  15. Substituent effects on the vibronic coupling for the phenoxyl/phenol self-exchange reaction.

    PubMed

    Ludlow, Michelle K; Skone, Jonathan H; Hammes-Schiffer, Sharon

    2008-01-17

    The impact of substituents on the vibronic coupling for the phenoxyl/phenol self-exchange reaction, which occurs by a proton-coupled electron transfer mechanism, is investigated. The vibronic couplings are calculated with a grid-based nonadiabatic method and a nuclear-electronic orbital nonorthogonal configuration interaction method. The quantitative agreement between these two methods for the unsubstituted phenoxyl/phenol system and the qualitative agreement in the predicted trends for the substituted phenoxyl/phenol systems provides a level of validation for both methods. Analysis of the results indicates that electron-donating groups enhance the vibronic coupling, while electron-withdrawing groups attenuate the vibronic coupling. Thus, if all other aspects of the reaction are the same, then electron-donating groups will increase the rate, while electron-withdrawing groups will decrease the rate. Correlations between the vibronic coupling and physical properties of the phenol are also analyzed. Negative Hammett constants correspond to higher vibronic couplings, while positive Hammett constants correspond to similar or slightly lower vibronic couplings relative to the unsubstituted phenoxyl/phenol system. In addition, lower bond dissociation enthalpies, ionization potentials, and redox potentials, as well as higher pKa values, tend to correspond to higher vibronic couplings relative to the unsubstituted phenoxyl/phenol system. The observed trends enable the prediction of the impact of general substituents on the vibronic coupling, and hence the rate, for the phenoxyl/phenol self-exchange reaction. The fundamental physical insights obtained from these studies are applicable to other proton-coupled electron transfer systems.

  16. Exchange biasing single molecule magnets: coupling of TbPc2 to antiferromagnetic layers.

    PubMed

    Lodi Rizzini, A; Krull, C; Balashov, T; Mugarza, A; Nistor, C; Yakhou, F; Sessi, V; Klyatskaya, S; Ruben, M; Stepanow, S; Gambardella, P

    2012-11-14

    We investigate the possibility to induce exchange bias between single molecule magnets (SMM) and metallic or oxide antiferromagnetic substrates. Element-resolved X-ray magnetic circular dichroism measurements reveal, respectively, the presence and absence of unidirectional exchange anisotropy for TbPc(2) SMM deposited on antiferromagnetic Mn and CoO layers. TbPc(2) deposited on Mn thin films present magnetic hysteresis and a negative horizontal shift of the Tb magnetization loop after field cooling, consistent with the observation of pinned spins in the Mn layer coupled parallel to the Tb magnetic moment. Conversely, molecules deposited on CoO substrates present paramagnetic magnetization loops with no indication of exchange bias. These experiments demonstrate the ability of SMM to polarize the pinned uncompensated spins of an antiferromagnet during field-cooling and realize metal-organic exchange-biased heterostructures using antiferromagnetic pinning layers.

  17. Ferromagnetic resonance studies of exchange coupled ultrathin Py/Cr/Py trilayers

    NASA Astrophysics Data System (ADS)

    Topkaya, R.; Erkovan, M.; Öztürk, A.; Öztürk, O.; Aktaş, B.; Özdemir, M.

    2010-07-01

    Magnetic properties of ultrathin Py/Cr/Py trilayers have been investigated as a function of Cr spacer layer thickness by using ferromagnetic resonance (FMR) and vibrating sample magnetometer (VSM) techniques. The Cr spacer layer thickness was increased from 4 to 40 Å with 1 Å steps to determine the dependence of interlayer exchange coupling between ferromagnetic layers on the spacer layer thickness. Two strong and well resolved peaks were observed which correspond to a strong (acoustic) and weak (optic) modes of magnetization precession in the effective dc field due to the exciting external microwave field as the external dc field orientation comes close to the film normal. The separation of the two modes in the field axis depends on the thickness of Cr spacer layer. An interchange in the relative positions of the acoustic and optic modes has been observed for a particular thickness of Cr spacer layer as well. A computer program for magnetically exchange coupled N magnetic layers was written to simulate the experimental FMR spectra and to obtain the magnetic parameters of ultrathin Py/Cr/Py trilayers. FMR data have been analyzed from every aspect by using this program and interlayer exchange coupling constant was calculated for the prepared structures. It was found that the relative position of the peaks depends on the nature (sign) of the interlayer exchange coupling between ferromagnetic layers through Cr spacer layer. In Py/Cr/Py trilayers, strength of the interlayer exchange coupling constant oscillates and changes its sign with Cr spacer layer thickness with a period of about 11 Å.

  18. Ionic Hamiltonians for transition metal atoms: effective exchange coupling and Kondo temperature

    NASA Astrophysics Data System (ADS)

    Flores, F.; Goldberg, E. C.

    2017-02-01

    An ionic Hamiltonian for describing the interaction between a metal and a d-shell transition metal atom having an orbital singlet state is introduced and its properties analyzed using the Schrieffer-Wolf transformation (exchange coupling) and the poor man’s scaling method (Kondo temperature). We find that the effective exchange coupling between the metal and the atom has an antiferromagnetic or a ferromagnetic interaction depending on the kind of atomic fluctuations, either S\\to S-1/2 or S\\to S+1/2 , associated with the metal-atom coupling. We present a general scheme for all those processes and calculate, for the antiferromagnetic interaction, the corresponding Kondo-temperature.

  19. Magnetic Exchange Couplings in Heterodinuclear Complexes Based on Differential Local Spin Rotations.

    PubMed

    Joshi, Rajendra P; Phillips, Jordan J; Peralta, Juan E

    2016-04-12

    We analyze the performance of a new method for the calculation of magnetic exchange coupling parameters for the particular case of heterodinuclear transition metals complexes of Cu, Ni, and V. This method is based on a generalized perturbative approach which uses differential local spin rotations via formal Lagrange multipiers (Phillips, J. J.; Peralta, J. E. J. Chem. Phys. 2013, 138, 174115). The reliability of the calculated couplings has been assessed by comparing with results from traditional energy differences with different density functional approximations and with experimental values. Our results show that this method to calculate magnetic exchange couplings can be reliably used for heteronuclear transition metal complexes, and at the same time, that it is independent from the different mapping schemes used in energy difference methods.

  20. Unconventional pairings of spin-orbit coupled attractive degenerate Fermi gas in a one-dimensional optical lattice

    PubMed Central

    Liang, Junjun; Zhou, Xiaofan; Chui, Pak Hong; Zhang, Kuang; Gu, Shi-jian; Gong, Ming; Chen, Gang; Jia, Suotang

    2015-01-01

    Understanding novel pairings in attractive degenerate Fermi gases is crucial for exploring rich superfluid physics. In this report, we reveal unconventional pairings induced by spin-orbit coupling (SOC) in a one-dimensional optical lattice, using a state-of-the-art density-matrix renormalization group method. When both bands are partially occupied, we find a strong competition between the interband Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) and intraband Bardeen-Cooper-Schrieffer (BCS) pairings. In particular, for the weak and moderate SOC strengths, these two pairings can coexist, giving rise to a new phase called the FFLO-BCS phase, which exhibits a unique three-peak structure in pairing momentum distribution. For the strong SOC strength, the intraband BCS pairing always dominates in the whole parameter regime, including the half filling. We figure out the whole phase diagrams as functions of filling factor, SOC strength, and Zeeman field. Our results are qualitatively different from recent mean-field predictions. Finally, we address that our predictions could be observed in a weaker trapped potential. PMID:26443006

  1. Anisotropic magnetization relaxation in ferromagnetic multilayers with variable interlayer exchange coupling

    NASA Astrophysics Data System (ADS)

    Kravets, A. F.; Polishchuk, D. M.; Dzhezherya, Yu. I.; Tovstolytkin, A. I.; Golub, V. O.; Korenivski, V.

    2016-08-01

    The ferromagnetic resonance (FMR) linewidth and its anisotropy in F1/f /F2 /AF multilayers, where spacer f has a low Curie point compared to the strongly ferromagnetic F1 and F2, is investigated. The role of the interlayer exchange coupling in magnetization relaxation is determined experimentally by varying the thickness of the spacer. It is shown that stronger interlayer coupling via thinner spacers enhances the microwave energy exchange between the outer ferromagnetic layers, with the magnetization of F2 exchange dragged by the resonance precession in F1. A weaker mirror effect is also observed: the magnetization of F1 can be exchange dragged by the precession in F2, which leads to antidamping and narrower FMR linewidths. A theory is developed to model the measured data, which allows separating various contributions to the magnetic relaxation in the system. Key physical parameters, such as the interlayer coupling constant, in-plane anisotropy of the FMR linewidth, and dispersion of the magnetic anisotropy fields, are quantified. These results should be useful for designing high-speed magnetic nanodevices based on thermally assisted switching.

  2. Environmental noise effects on entanglement fidelity of exchange-coupled semiconductor spin qubits

    NASA Astrophysics Data System (ADS)

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

    2017-02-01

    We investigate the effect of magnetic field and charge noise on the generation of entanglement between two Heisenberg exchange-coupled electron spins in a double quantum dot. We focus on exchange-driven evolution that would ideally take an initial unentangled tensor product state to a maximally entangled state in the absence of noise. The presence of noise obviously adversely affects the attainment of maximal entanglement, which we study quantitatively and exactly. To quantify the effects of noise, we calculate two-qubit coherence times and entanglement fidelity, both of which can be extracted from simulations or measurements of the return probability as a function of interaction time, i.e., the time period during which the exchange coupling remains effective between the two spins. We perform these calculations for a broad range of noise strengths that includes the regime of recent experiments. We find that the two types of noise reduce the amount of entanglement in qualitatively distinct ways and that, although charge noise generally leads to faster decoherence, the relative importance of the two types of noise in entanglement creation depends sensitively on the strength of the exchange coupling. Our results can be used to determine the level of noise suppression needed to reach quantum error correction thresholds. We provide quantitative guidance for the requisite noise constraints necessary to eventually reach the >99 % fidelity consistent with the quantum error correction threshold.

  3. Interlayer exchange coupling between layers with perpendicular and easy-plane magnetic anisotropies

    NASA Astrophysics Data System (ADS)

    Fallarino, Lorenzo; Sluka, Volker; Kardasz, Bartek; Pinarbasi, Mustafa; Berger, Andreas; Kent, Andrew D.

    2016-08-01

    Interlayer exchange coupling between layers with perpendicular and easy-plane magnetic anisotropies separated by a non-magnetic spacer is studied using ferromagnetic resonance. The samples consist of a Co/Ni multilayer with perpendicular magnetic anisotropy and a CoFeB layer with easy-plane anisotropy separated by a variable thickness Ru layer. At a fixed frequency, we show that there is an avoided crossing of layer ferromagnetic resonance modes providing direct evidence for interlayer coupling. The mode dispersions for different Ru thicknesses are fit to a Heisenberg-type model to determine the interlayer exchange coupling strength and layer properties. The resulting interlayer exchange coupling varies continuously from antiferromagnetic to ferromagnetic as a function of the Ru interlayer thickness. These results show that the magnetic layer single domain ground state consists of magnetizations that can be significantly canted with respect to the layer planes and the canting can be tuned by varying the Ru thickness and the layer magnetic characteristics, a capability of interest for applications in spin-transfer torque devices.

  4. Coupled folding and binding with 2D Window-Exchange Umbrella Sampling

    PubMed Central

    Dickson, Alex; Ahlstrom, Logan S.

    2015-01-01

    Intrinsically disordered regions of proteins can gain structure by binding to a partner. This process, of coupled folding and binding, is a fundamental part of many important biological processes. Structure-based models have proven themselves capable of revealing fundamental aspects of how coupled folding and binding occurs, however typical methods to enhance the sampling of these transitions, such as replica exchange, do not adequately sample the transition state region of this extremely rare process. Here we use a variant of Umbrella Sampling to enforce sampling of the transition states of coupled folding and binding of HdeA monomers at neutral pH, an extremely rare process that occurs over timescales ranging from seconds to hours. Using high resolution sampling in the transition state region we cluster states along the principal transition path to obtain a detailed description of coupled binding and folding for the HdeA dimer, revealing new insight into the ensemble of states that are accessible to client recognition. We then demonstrate that exchanges between umbrella sampling windows, as done in previous work, significantly improve relaxation in variables orthogonal to the restraints used. Altogether, these results show that Window Exchange Umbrella Sampling (WEUS) is a promising approach for systems that exhibit flexible binding, and can reveal transition state ensembles of these systems in high detail. PMID:26250657

  5. The Relationship Between Torsion and Anisotropic Exchange Coupling in a Tb(III)-Radical Complex

    NASA Astrophysics Data System (ADS)

    Baker, Michael L.; Tanaka, Takuya; Kawamura, Seiko; Nakajima, Kenji; Ishida, Takayuki; Nojiri, Hiroyuki

    2015-03-01

    The incorporation of paramagnetic ligands within anisotropic rare earth ion clusters has provided significant advance to the design of single molecule magnets with large blocking temperatures. The exchange interaction in such systems is complex, difficult to probe, and little is known about structural relations. Inelastic neutron scattering and sub-THz electron paramagnetic resonance are used complimentary to investigate the large exchange interaction between a rare earth - radical pair in the Tb(hfac)3(2pyNO) complex. Two molecular species exhibiting different Tb-O-N-C torsion angles of the paramagnetic 2pyNO ligand are compared. Antiferromagnetic Ising type 2 p - 4 f exchange is determined for a low torsion angle (3.8 degrees) species. A different species with a larger torsion angle (15.8 degrees) is found to have weaker antiferromagnetic exchange and a non-degenerate ground state doublet. The origin of degeneracy lifting is due to an in-plane ferromagnetic component to the exchange matrix originating from 2 p - 5 d charge transfer rather than a Dzyaloshinski-Moriya interaction. Supported by the Japanese society for the promotion of science and J-PARC.

  6. Coupling analysis of a matched piezoelectric sensor and actuator pair for vibration control of a smart beam.

    PubMed

    Lee, Young-Sup; Gardonio, Paolo; Elliott, Stephen J

    2002-06-01

    This paper presents a theoretical and experimental study of the in-plane and out-of-plane coupling of a matched piezoelectric sensor/actuator pair bonded on a beam. Both the sensor and actuator are triangularly shaped polyvinylidene fluoride (PVDF) transducers and are intended to provide a compact sensor/actuator system for beam vibration control. The measured sensor-actuator frequency response function has shown an unpredicted increase in magnitude with frequency, which was found, to be due to in-plane vibration coupling. An analytical model has been developed to decompose the sensor-actuator response function into an in-plane contribution and an out-of-plane contribution. This in-plane coupling can limit the feedback control gains when a direct velocity feedback control is applied. A method called the j omega s compensation method is proposed to identify the effect of the in-plane vibration coupling at low frequencies. Even after this compensation, however, there was unexpected strong out-of-plane coupling at even modes, which may have been caused by a lack of accuracy in the shaping of the PVDF sensor and actuator. Numerical simulations have confirmed the sensitivity of the matched sensor/actuator pair with shaping errors.

  7. Evidence for concerted pathways in ion-pairing coupled electron transfers.

    PubMed

    Savéant, Jean-Michel

    2008-04-09

    Ion-pairing with electro-inactive metal ions may change drastically the thermodynamic and kinetic reactivity of electron transfer in chemical and biochemical processes. Besides the classical stepwise pathways (electron-transfer first, followed by ion-pairing or vice versa), ion-pairing may also occur concertedly with electron transfer. The latter pathway avoids high-energy intermediates but a key issue is that of the kinetic price to pay to benefit from this thermodynamic advantage. A model is proposed leading to activation/driving force relationships characterizing such concerted associative electron transfers for intermolecular and intramolecular homogeneous reactions and for electrochemical reactions. Contrary to previous assertions, the driving force of the reaction (defined as the opposite of the reaction standard free energy), as well as the intrinsic barrier, does not depend on the concentration of the ion-pairing agent, which simply plays the role of one of the reactants. Besides solvent and intramolecular reorganization, the energy of the bond being formed is the main component of the intrinsic barrier. Application of these considerations to reactions reported in recent literature illustrates how concerted ion-pairing electron-transfer reactions can be diagnosed and how competition between stepwise and concerted pathways can be analyzed. It provided the first experimental evidence of the viability of concerted ion-pairing electron-transfer reactions.

  8. Spin pumping and inverse spin Hall effect in antiferromagnetic exchange coupled [Co/Ru/Co]/Pt heterostructures

    NASA Astrophysics Data System (ADS)

    Avilés-Félix, L.; Butera, A.; Gómez, J. E.

    2017-01-01

    We report the observation of spin pumping and inverse spin Hall effects in antiferromagnetically coupled [Co/Ru/Co]/Pt heterostructures. The "spin-flop" magnetization process observed in antiferromagnetically exchange coupled Co layers combined with spin pumping and inverse spin Hall effects allowed us to detect both transversal and longitudinal charge accumulations. By controlling the exchange coupling strength and the spin flop transition in the magnetization process, it was possible to produce spin currents polarized in different directions.

  9. The role of range-separated Hartree-Fock exchange in the calculation of magnetic exchange couplings in transition metal complexes.

    PubMed

    Phillips, Jordan J; Peralta, Juan E

    2011-01-21

    We assess the dependence of magnetic exchange couplings on the variation of Hartree-Fock exchange (HFX) admixture in global hybrid functionals and the range-separation parameter ω in range-separated hybrid functionals in a set of 12 spin-1/2 binuclear transition metal complexes. The global hybrid PBEh (hybrid Perdew-Burke-Ernzerhof) and range-separated hybrids HSE (Heyd-Scuseria-Ernzerhof) and LC-ωPBE (long-range corrected hybrid PBE) are employed for this assessment, and exchange couplings are calculated from energy differences within the framework of the spin-projected approach. It is found that these functionals perform optimally for magnetic exchange couplings with 35% HFX admixture for PBEh, ω = 0.50 a.u.(-1) for LC-ωPBE, and ω at or near 0.0 a.u.(-1) for HSE (which corresponds to PBEh). We find that in their standard respective forms, LC-ωPBE slightly outperforms PBEh, while PBEh with 35% HFX yields exchange couplings closer to experiment than those of LC-ωPBE with ω = 0.50 a.u.(-1). Additionally, we show that the profile of exchange couplings with respect to ω in HSE is appreciably flat from 0 to 0.2 a.u.(-1). This combined with the fact that HSE is computationally more tractable than global hybrids makes HSE an attractive alternative for the evaluation of exchange couplings in extended systems. These results are rationalized with respect to how varying the parameters within these functionals affects the delocalization of the magnetic orbitals, and conclusions are made regarding the relative importance of range separation versus global mixing of HFX for the calculation of exchange couplings.

  10. Exchange coupling in MnBi/Fe-Co thin film bilayers

    NASA Astrophysics Data System (ADS)

    Fang, Lei; Gao, Tieren; Fackler, Sean; Maruyama, Shingo; Takeuchi, Ichiro; Cui, Jun; Krammer, M. J.; Johnson, Duane; Arenholz, Elke; Borchers, Julie; Kirby, Brian; Ratcliff, William; Skomski, Ralph; Lofland, Samuel

    2014-03-01

    To achieve enhanced energy products of MnBi for rare-earth free permanent magnet applications, we studied the exchange coupled soft/hard bilayers based on MnBi films. By using DC magnetron sputtering, we fabricated pure MnBi films with magnetization of 500 emu/cc and coercivity of 1.6 T. A (BH)max of 6.2 MGOe is obtained for pure MnBi films. A large enhancement in (BH)max due to exchange coupling in MnBi/Fe-Co bilayers is observed with Fe-Co thicknesses between 2 and 5 nm. The highest (BH)max obtained is 14.0 MGOe at room temperature with a single phase magnetization curve for a MnBi (20 nm)/Co (2 nm) bilayer. TEM and XPS studies indicate there is no oxidation between soft/hard interface. The XMCD results show that the soft moments of Fe/Co at a thickness of 2 nm are perpendicular to the MnBi plane, indicating nearly perfect hard-soft coupling. Moreover, a micromagnetic calculation on perpendicularly-coupled MnBi/Fe-Co bilayers suggests a critical coupling thickness of 4 nm of the soft layer. We will also discuss results from polarized neutron reflectometry measurements performed on the bilayers. This work is funded by ARPA-E.

  11. Spin-Wave Modes in Exchange-Coupled FePt/FeNi Bilayer Films

    NASA Astrophysics Data System (ADS)

    Li, Shu-Fa; He, Pan; Cheng, Chu-Yuan; Zhou, Shi-Ming; Lai, Tian-Shu

    2014-01-01

    A simple magnetic modulation structure of the exchange-coupling FePt/FeNi bilayer film is fabricated and studied for its magnetization dynamics using time-resolved magneto-optical polar Kerr spectroscopy. It is found that two spin-wave modes can be excited. One is fixed at ~3.2 GHz in frequency for any external field and may serve as a frequency-stabilized spin-wave filter, while the other is external field dependent. In contrast, only the external field-dependent mode is excited in single-layer FeNi, supporting the localized origin of the mode at ~3.2 GHz, which is confined to a thin exchange-coupling region. The other external field-dependent mode in frequency is attributed to the Kittel mode.

  12. Magnetotransport signatures of the proximity exchange and spin-orbit couplings in graphene

    NASA Astrophysics Data System (ADS)

    Lee, Jeongsu; Fabian, Jaroslav

    2016-11-01

    Graphene on an insulating ferromagnetic substrate—ferromagnetic insulator or ferromagnetic metal with a tunnel barrier—is expected to exhibit large exchange and spin-orbit couplings due to proximity effects. We use a realistic transport model of charge-disorder scattering and solve the linearized Boltzmann equation numerically exactly for the anisotropic Fermi contours of modified Dirac electrons to find magnetotransport signatures of these proximity effects: proximity anisotropic magnetoresistance, inverse spin-galvanic effect, and the planar Hall resistivity. We establish the corresponding anisotropies due to the exchange and spin-orbit couplings, with respect to the magnetization orientation. We also present parameter maps guiding towards optimal regimes for observing transport magnetoanisotropies in proximity graphene.

  13. 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).

  14. Switching field distribution of exchange coupled ferri-/ferromagnetic composite bit patterned media

    NASA Astrophysics Data System (ADS)

    Oezelt, Harald; Kovacs, Alexander; Fischbacher, Johann; Matthes, Patrick; Kirk, Eugenie; Wohlhüter, Phillip; Heyderman, Laura Jane; Albrecht, Manfred; Schrefl, Thomas

    2016-09-01

    We investigate the switching field distribution and the resulting bit error rate of exchange coupled ferri-/ferromagnetic bilayer island arrays by micromagnetic simulations. Using islands with varying microstructure and anisotropic properties, the intrinsic switching field distribution is computed. The dipolar contribution to the switching field distribution is obtained separately by using a model of a triangular patterned island array resembling 1.4 Tb/in2 bit patterned media. Both contributions are computed for different thicknesses of the soft exchange coupled ferrimagnet and also for ferromagnetic single phase FePt islands. A bit patterned media with a bilayer structure of FeGd( 5 nm )/FePt( 5 nm ) shows a bit error rate of 10-4 with a write field of 1.16 T .

  15. Tm(iii) complexes undergoing slow relaxation of magnetization: exchange coupling and aging effects.

    PubMed

    Amjad, A; Figuerola, A; Sorace, L

    2017-03-21

    The present study focuses on the dynamic magnetic behaviour of exchange coupled 3d-4f complexes containing the scarcely investigated non-Kramers Tm(3+) center, the 3d metal ions being either the low-spin Fe(3+) (1) or the diamagnetic Co(3+) (2) ion. Both complexes display field-induced slow relaxation of magnetization. The field and temperature dependences of the relaxation rate provided indication of relevant contributions from quantum tunnelling, direct, Orbach and Raman processes, with only minor effects from exchange coupling interactions. Furthermore, the aged sample of 2 exhibited an additional relaxation process, possibly due to structural modifications accompanied by solvent loss, highlighting the importance of a careful consideration of this factor when analysing the magnetization dynamics in solvated systems.

  16. Spin orbital torque driven magnetization switching in magnetic tunnel junction with inter-layer exchange coupling

    SciTech Connect

    Xu, Lei; Ma, Zhongshui; Wei, Dan

    2015-01-14

    The switching processes of elliptically shaped magnetic tunnel junction bits with the structure Ta/CoFeB/MgO/CoFeB have been studied by the micromagnetic models. By comparing the tunneling magneto-resistance minor and major loops calculated by our model with related experimental results, we found that the inter-layer exchange coupling between the two CoFeB layers and a reduced saturation magnetization M{sub s} distribution at the edge of the elliptical bit should be included. The chosen strength of the inter-layer exchange coupling also matches well with experimental observations. The current induced magnetization switching is generated from the spin Hall effect in the Ta layer. The critical switching currents calculated by our model are coincident with experiment. This shows the reliability of our micromagnetic model with the spin orbital torque term.

  17. Ferromagnetic resonance of an heterogeneous multilayer system with interlayer exchange coupling: an accessible model

    NASA Astrophysics Data System (ADS)

    Franco, A. F.; Landeros, P.

    2016-09-01

    We present a general model for the coupled magnetic resonances of an exchange interacting multilayer system, which can be implemented without complex analytical calculations or numerical simulations. The model allows one to study the spin wave modes of a multilayer structure with any number of layers, accounting for individual uniaxial and cubic anisotropies, and (static and dynamic) demagnetizing and external fields as well, assuming that only the interlayer exchange coupling mechanism is relevant between such magnetic layers. This scheme is applied to recent measurements of a NiFe/CoFe bilayer, and to studying the influence of the strength of ferromagnetic and antiferromagnetic exchange interactions and the applied field orientation on the spin wave modes and intensities of the ferromagnetic resonance response. We find that the acoustic oscillation mode tends to stabilize in frequency if the magnetizations of the layers are parallel to each other, while the optical mode stabilizes when the magnetizations are antiparallel. Furthermore, we find that each oscillation mode is governed by either the NiFe or the CoFe. The modes swap the governing layer as the perpendicular field increases, inducing a gap between their frequencies, which appears to be proportional to the exchange coupling. Finally, we find that the field linewidth of the bilayer due to Gilbert damping has a dependence on the frequency very similar to the linear dependence of the linewidth in single layers. The theoretical scheme presented here can be further used to explore magnetization dynamics in different multilayer architectures—such as exchange springs, structures with perpendicular magnetic anisotropy, and complex compositions of layer stacks—and can be useful as a basis to study multilayers with chiral and dipolar interactions.

  18. Exchange coupling driven omnidirectional rotatable anisotropy in ferrite doped CoFe thin film.

    PubMed

    Chai, Guozhi; Phuoc, Nguyen N; Ong, C K

    2012-01-01

    Isotropic magnetic materials with high resonant frequencies are useful for applications in microwave devices. Undoped CoFe thin films, as common soft magnetic materials with high saturation magnetization, show isotropic characteristics but no high frequency response. Here, we use ferrite doped CoFe thin film to realize a resonant frequency higher than 4.5 GHz at all orientations. The exchange coupling between ferrimagnet and ferromagnet is assumed to play a key role on the omnidirectional rotatable anisotropy.

  19. Exchange coupling driven omnidirectional rotatable anisotropy in ferrite doped CoFe thin film

    PubMed Central

    Chai, Guozhi; Phuoc, Nguyen N.; Ong, C. K.

    2012-01-01

    Isotropic magnetic materials with high resonant frequencies are useful for applications in microwave devices. Undoped CoFe thin films, as common soft magnetic materials with high saturation magnetization, show isotropic characteristics but no high frequency response. Here, we use ferrite doped CoFe thin film to realize a resonant frequency higher than 4.5 GHz at all orientations. The exchange coupling between ferrimagnet and ferromagnet is assumed to play a key role on the omnidirectional rotatable anisotropy. PMID:23145323

  20. A cavity-Cooper pair transistor scheme for investigating quantum optomechanics in the ultra-strong coupling regime

    NASA Astrophysics Data System (ADS)

    Rimberg, A. J.; Blencowe, M. P.; Armour, A. D.; Nation, P. D.

    2014-05-01

    We propose a scheme involving a Cooper pair transistor (CPT) embedded in a superconducting microwave cavity, where the CPT serves as a charge tunable quantum inductor to facilitate ultra-strong coupling between photons in the cavity and a nano- to meso-scale mechanical resonator. The mechanical resonator is capacitively coupled to the CPT, such that mechanical displacements of the resonator cause a shift in the CPT inductance and hence the cavity's resonant frequency. The amplification provided by the CPT is sufficient for the zero point motion of the mechanical resonator alone to cause a significant change in the cavity resonance. Conversely, a single photon in the cavity causes a shift in the mechanical resonator position on the order of its zero point motion. As a result, the cavity-Cooper pair transistor coupled to a mechanical resonator will be able to access a regime in which single photons can affect single phonons and vice versa. Realizing this ultra-strong coupling regime will facilitate the creation of non-classical states of the mechanical resonator, as well as the means to accurately characterize such states by measuring the cavity photon field.

  1. Quantum interference and correlations in single dopants and exchange-coupled dopants in silicon

    NASA Astrophysics Data System (ADS)

    Salfi, Joe

    2015-03-01

    Quantum electronics exploiting the highly coherent states of single dopants in silicon invariably requires interactions between states and interfaces, and inter-dopant coupling by exchange interactions. We have developed a low temperature STM scheme for spatially resolved single-electron transport in a device-like environment, providing the first wave-function measurements of single donors and exchange-coupled acceptors in silicon. For single donors, we directly observed valley quantum interference due to linear superpositions of the valleys, and found that valley degrees of freedom are highly robust to the symmetry-breaking perturbation of nearby (3 nm) surfaces. For exchange-coupled acceptors, we measured the singlet-triplet splitting, and from the spatial tunneling probability, extracted enough information about the 2-body wavefunction amplitudes to determine the entanglement entropy, a measure of the quantum inseparability (quantum correlations) generated by the interactions between indistinguishable particles. Entanglement entropy of the J=3/2 holes was found to increase with increasing dopant distance, as Coulomb interactions overcome tunneling, coherently localizing spin towards a Heitler-London singlet, mimicing S=1/2 particles. In the future these capabilities will be exploited to peer into the inner workings of few-dopant quantum devices and shed new light on multi-dopant correlated states, engineered atom-by-atom. Work done collaboratively with J. A. Mol, R. Rahman, G. Klimeck, M. Y. Simmons, L. C. L. Hollenberg, and S. Rogge. Primary financial support from the ARC.

  2. Advanced Reactors-Intermediate Heat Exchanger (IHX) Coupling: Theoretical Modeling and Experimental Validation

    SciTech Connect

    Utgikar, Vivek; Sun, Xiaodong; Christensen, Richard; Sabharwall, Piyush

    2016-12-29

    The overall goal of the research project was to model the behavior of the advanced reactorintermediate heat exchange system and to develop advanced control techniques for off-normal conditions. The specific objectives defined for the project were: 1. To develop the steady-state thermal hydraulic design of the intermediate heat exchanger (IHX); 2. To develop mathematical models to describe the advanced nuclear reactor-IHX-chemical process/power generation coupling during normal and off-normal operations, and to simulate models using multiphysics software; 3. To develop control strategies using genetic algorithm or neural network techniques and couple these techniques with the multiphysics software; 4. To validate the models experimentally The project objectives were accomplished by defining and executing four different tasks corresponding to these specific objectives. The first task involved selection of IHX candidates and developing steady state designs for those. The second task involved modeling of the transient and offnormal operation of the reactor-IHX system. The subsequent task dealt with the development of control strategies and involved algorithm development and simulation. The last task involved experimental validation of the thermal hydraulic performances of the two prototype heat exchangers designed and fabricated for the project at steady state and transient conditions to simulate the coupling of the reactor- IHX-process plant system. The experimental work utilized the two test facilities at The Ohio State University (OSU) including one existing High-Temperature Helium Test Facility (HTHF) and the newly developed high-temperature molten salt facility.

  3. Speciation of trace elements in human serum by micro anion exchange chromatography coupled with inductively coupled plasma mass spectrometry.

    PubMed

    Malavolta, Marco; Piacenza, Francesco; Basso, Andrea; Giacconi, Robertina; Costarelli, Laura; Pierpaoli, Sara; Mocchegiani, Eugenio

    2012-02-01

    Speciation analysis of essential trace elements in human serum provides important information on nutritional status and homeostatic mechanisms regulating transport processes, acute phase reactions, and protection against oxidative damage. Anion exchange high-performance liquid chromatography (HPLC) combined with inductively coupled plasma mass spectrometry (ICP-MS) has proved to be a useful tool in speciation. Here we describe a fast method that can be applied to carry out the speciation of Fe, Cu, Zn, and Se in as little as 1 microl [corrected] of serum. The method employs monolithic anion exchange micro columns installed on a tandem HPLC system coupled on-line with an ICP-MS detector. The chromatographic separation is similar to those reported previously but with considerable gain in terms of time and sample requirement. Reproducibility is acceptable for most species. Using our method, we were able to find species-specific differences between different commercially available trace element reference materials. Because the method chosen to collect blood might interfere with speciation, the proposed methodology was used to compare heparinized plasma, ethylenediaminetetraacetic acid (EDTA) plasma, and serum from adult healthy volunteers. As expected, EDTA strongly affects speciation analysis (especially for Fe and Zn), whereas changes due to the use of lithium-heparin (Li-He) as anticoagulant appear to be minimized.

  4. Virtual Antiparticle Pairs, the Unit of Charge Epsilon and the QCD Coupling Alpha(sub s)

    NASA Technical Reports Server (NTRS)

    Batchelor, David

    2001-01-01

    New semi-classical models of virtual antiparticle pairs are used to compute the pair lifetimes, and good agreement with the Heisenberg lifetimes from quantum field theory (QFT) is found. When the results of the new models and QFT are combined, formulae for e and alpha(sub s)(q) are derived in terms of only h and c. The modeling method applies to both the electromagnetic and color forces. Evaluation of the action integral of potential field fluctuation for each interaction potential yields approx. = h/2 for both electromagnetic and color fluctuations, in agreement with QFT. Thus each model is a quantized semiclassical representation for such virtual antiparticle pairs, to good approximation. This work reduces the number of arbitrary parameters of the Standard Model by two from 18 to 16. These are remarkable, unexpected results from a basically classical method.

  5. 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

  6. 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.

  7. The effects of rice canopy on the air-soil exchange of polycyclic aromatic hydrocarbons and organochlorine pesticides using paired passive air samplers.

    PubMed

    Wang, Yan; Wang, Shaorui; Luo, Chunling; Li, Jun; Ming, Lili; Zhang, Gan; Li, Xiangdong

    2015-05-01

    The rice canopy in paddy fields can influence the air-soil exchange of organic chemicals. We used paired passive air samplers to assess the exchange of polycyclic aromatic hydrocarbons (PAHs) and organochlorine pesticides (OCPs) in a paddy field, South China. Levels of OCPs and light PAHs were generally higher under the canopy than above it. We found that the rice canopy can physically obstruct the evaporation of most OCPs and light PAHs, and can also act as a barrier to the gaseous deposition of p,p'-DDT and heavy PAHs. Paddy fields can behave as a secondary source of OCPs and light PAHs. The homolog patterns of these two types of chemical varied slightly between the air below and above the rice canopy, implying contributions of different sources. Paired passive air samplers can be used effectively to assess the in situ air-soil exchange of PAHs and OCPs in subtropical paddy fields.

  8. Element Specific Observation of Ferromagnetic Interlayer Exchange Coupled Dual Vortex Core Nano Systems

    NASA Astrophysics Data System (ADS)

    Pulecio, Javier; Arena, Dario; Warnicke, Peter; Im, Mi-Young; Pollard, Shawn; Fischer, Peter; Zhu, Yimei

    2013-03-01

    We report on the magnetic evolution of magnetic vortices in nanoscale and multilayer disk structures. The tri-layer structure consists of Co and Permalloy (Py) layers, coupled across a thin (1nm) Cu spacer that provides strong coupling between the Co and Py layers. Element-resolved full-field XMCD microscopy is combined with ultra-high resolution Lorentz transmission electron microscopy, permitting measurement of both layer-resolved domain patterns and the vortex structure averaged across the tri-layer. We examine the evolution of the vortex structure while the nanostructure is cycled through the M-H hysteresis loop. In particular we will discuss the effects of strong interlayer exchanged coupling on a dual vortex core system, including analysis of the layer-resolved coercivity, and the evolution, deformation, annihilation, and nucleation of the vortices.

  9. Non-collinear magnetization configuration in interlayer exchange coupled magnetic thin films

    NASA Astrophysics Data System (ADS)

    Choi, J.; Min, B.-C.; Kim, J.-Y.; Park, B.-G.; Park, J. H.; Lee, Y. S.; Shin, K.-H.

    2011-09-01

    Element specific magnetic hysteresis loops of the interlayer exchange coupled CoFeB/Ru/[Co/Ni]4 structure were measured utilizing x-ray magnetic circular dichroism. It was found that the Co/Ni multilayer and the CoFeB layer have Ru thickness dependent oscillatory interlayer coupling. Due to its interlayer coupling with the perpendicularly magnetized Co/Ni multilayer, the CoFeB magnetization direction is slightly tilted out-of-plane from its in-plane magnetic easy axis. Quantitative measurements show that the tilting angle is small (<12°) and that a small in-plane magnetic field (˜50 Oe) applied to this structure will result in a completely in-plane CoFeB magnetization.

  10. Magnetic proximity effect and interlayer exchange coupling of ferromagnetic/topological insulator/ferromagnetic trilayer

    NASA Astrophysics Data System (ADS)

    Li, Mingda; Cui, Wenping; Yu, Jin; Dai, Zuyang; Wang, Zhe; Katmis, Ferhat; Guo, Wanlin; Moodera, Jagadeesh

    2015-01-01

    The magnetic proximity effect between the topological insulator (TI) and ferromagnetic insulator (FMI) is considered to have great potential in spintronics. However, a complete determination of interfacial magnetic structure has been highly challenging. We theoretically investigate the interlayer exchange coupling of two FMIs separated by a TI thin film, and show that the particular electronic states of the TI contributing to the proximity effect can be directly identified through the coupling behavior between two FMIs, together with a tunability of the coupling constant. Such an FMI/TI/FMI structure not only serves as a platform to clarify the magnetic structure of the FMI/TI interface, but also provides insights in designing the magnetic storage devices with ultrafast response.

  11. Heat transfer from earth-coupled heat exchangers-Experimental and analytical results

    SciTech Connect

    Edwards, J.A.; Vitta, P.K.

    1985-01-01

    Experimental heat transfer results obtained with tubular heat transfer coils buried in soil are presented along with a finite difference simulation model that predicts the heat transfer to or from the buried pipes and the temperature distribution in the soil surrounding the buried pipes. The results were obtained with two different earth-coupled coils. Each coil was fabricated from 2.2 in. (5.6 cm) ID nominal 2 in. diameter cast iron pipe. The length of the heat exchanger for each earth-coupled system was 90 ft. (27.4 m). The earth-coupled coils were buried at a depth of 2.75 ft. (0.84 m) below the surface of the earth. The experimental data cover a time span of seven months and represent operation of the earth-coupled coils at various heat rates. Some of the prime quantities measured on a continuous basis are the earth's temperature at several locations in the vicinity of the buried coils, the far earth temperature, the solar insolation, moisture content of the soil, and the heat transferred to or from the buried coils to the surrounding soil. The finite difference model tracks the temperature distribution in the earth surrounding the coils on a continuous basis and predicts the earth's temperature at many locations adjacent to the earth-coupled coil with a maximum error of 4/sup 0/F (2.2/sup 0/C) during the seven month test. As parameters, the finite difference model included the moisture content of the soil, convection at the surface of the earth, emissivity of the soil, radiation exchange at the air-soil interface, as well as all of the pertinent parameters related to the flow of the heat transfer fluid through the buried pipes. The results presented, both experimental and simulated, have direct application in the design of earth-coupled water-source heat pump systems.

  12. Monte Carlo investigation of how interfacial magnetic couplings affect blocking temperature distributions in exchange bias bilayers

    NASA Astrophysics Data System (ADS)

    Lhoutellier, G.; Ledue, D.; Patte, R.; Baltz, V.

    2016-11-01

    Exchange bias in ferromagnetic (F)/antiferromagnetic (AF) bilayers is a function of both the bulk properties of the AF layer and the interfacial properties determining the effective interfacial couplings between the F and AF layers. The distinction between bulk and interface can be clearly revealed in blocking temperature distributions, where AF grain volume distribution results in a high-temperature peak while disordered interfacial magnetic phases produce a low-temperature contribution. However, the coupling conditions producing such bimodal blocking temperature distributions remain to be specified. In this article, we use a granular model which accounts for the disordered interfacial phases by considering small magnetic grains (SGs) with weaker anisotropy and coupling with the F grains at the F/AF interface. The SG are included in the AF material. The coupling conditions producing bimodal blocking temperature distributions were determined. Then, using Monte Carlo simulations, these conditions were validated and the effect of interfacial F-SG coupling on distributions was investigated. We next determined how the ratio between F-SG and F-AF couplings could be used to estimate the surface coverage of the disordered interfacial phases from experimental data.

  13. Quantum beats in the recombination fluorescence of radical ion pairs caused by the hyperfine coupling in radical anions

    NASA Astrophysics Data System (ADS)

    Bagryansky, V. A.; Borovkov, V. I.; Molin, Yu. N.; Egorov, M. P.; Nefedov, O. M.

    1998-10-01

    The ratios of the radiofluorescence decay curves for n-decane solutions of 1,2,3,4-tetraphenylcyclopenta-1,3-diene and its silicon and germanium analogs (siloles and germoles) in high and zero magnetic fields have an oscillating component caused by singlet-triplet evolution of the pair S +/A -, where S + is the solvent hole and A - is the radical anion of the acceptor (a compound added). It is shown that the beats are due to the hyperfine couplings (hfc) with either the protons of CH 2, SiH 2 and GeH 2 moieties or chlorine atoms in the GeCl 2 and GeClMe moieties of radical anions. The hfc constants in the anions and spin relaxation times of radical ion pairs were obtained by fitting the experimental curves.

  14. Ledge-type Co/L10-FePt exchange-coupled composites

    NASA Astrophysics Data System (ADS)

    Speliotis, Th.; Giannopoulos, G.; Niarchos, D.; Li, W. F.; Hadjipanayis, G.; Barucca, G.; Agostinelli, E.; Laureti, S.; Peddis, D.; Testa, A. M.; Varvaro, G.

    2016-06-01

    FePt-based exchange-coupled composites consisting of a magnetically hard L10-FePt phase exchange-coupled with a soft ferromagnetic material are promising candidates for future ultra-high density (>1 Tbit/in2) 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 < thCo < 20 nm) on the magnetic behavior of ledge-type fcc(100)-Co/L10(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 L10(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 thCo ˜ 9.5 nm and a significant reduction in the coercivity (about 50% for thCo ˜ 3 nm) with the increase in thCo 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.

  15. Longitudinal plasmon modes of Ag nanorod coupled with a pair of quantum dots.

    PubMed

    Liaw, Jiunn-Woei; Huang, Chun-Hui; Kuo, Mao-Kuen

    2013-10-01

    The longitudinal plasmon modes of an elongated Ag nanorod induced by an obliquely incident plane wave were analyzed theoretically. Our results show that the proximities at the two apexes of the nanorod are the hotspots at the dipole (m = 1), quadrupole (m = 2), sextupole (m = 3), octupole (m = 4), decapole (m = 5) and duodecapole (m = 6) modes. This phenomenon implies that a pair of quantum dots (QDs) located at these hotspots might be excited simultaneously through these plasmon modes. Consequently, the coherent spontaneous emission of the paired QDs could be induced through these modes. Furthermore, the coherent emission of the pair of excited QDs was studied, where these QDs were modeled as two electric dipoles (bi-dipole) oscillating with anti-symmetric or symmetric configurations. The radiative and nonradiative powers show that the maximum Purcell factors occur at these modes; the odd modes enhance the emission of the anti-symmetric configuration, and the even modes the symmetric one. However, only those bi-dipoles emitting at the lower-order (e.g., dipole, quadrupole and sextupole) modes of Ag nanorod are with high apparent quantum yields. In addition, the correlation of these plasmon modes of Ag nanorod with the dispersion relation of Ag nanowire was discussed.

  16. Chemical trend of exchange coupling in II-VI diluted magnetic semiconductors

    NASA Astrophysics Data System (ADS)

    Chanier, Thomas; Hayn, Roland; Virot, François

    2010-03-01

    We present an ab-initio study of the magnetic couplings in Mn- and Co-doped II-VI DMS ZnA (A=O,S,Se,Te). We show the necessity of taking into account the strong electron correlation on the transition metal (TM) 3d level to reproduce correctly the experimental chemical trend. Within the LSDA+U (local spin density approximation with a Hubbard-type correction to TM 3d electrons), we find (i) the d-d exchange couplings between nearest-neighbor magnetic ions to be antiferromagnetic (AFM) of the order of -1 meV and (ii) the sp-d exchange constants between magnetic ions and conduction (valence) band electrons (holes) Nα (Nβ) to be FM (AFM) of the order of 0.1 eV (-1 eV). In ZnMnO and ZnCoO, the strong p-d hybridisation leads to the presence of a bound state above the valence band, the failure of the commonly-used Larson perturbation theory formulae for p-d and d-d exchange interactions [1] and prevents high-Tc ferromagnetism [2]. [1] B. Larson et al. , PRB 37, 4137 (1988) [2] T. Chanier et al. , PRB 79, 205204 (2009)

  17. Exchange-bias-like coupling in a Cu-diluted-Fe/Tb multilayer

    NASA Astrophysics Data System (ADS)

    Mukherjee, Saumya; Kreuzpaintner, Wolfgang; Stahn, Jochen; Zheng, Jian-Guo; Bauer, Andreas; Böni, Peter; Paul, Amitesh

    2015-03-01

    Transition metal-rare earth (TM-RE) Fe/Tb-multilayer systems have been known to show exchange-bias-like shifts in the form of double hysteresis loop (DHL) along and opposite to the field cooling axis. Planar domain walls, with opposite handedness at the interfaces, are held responsible for such DHL. Here, we report on the formation of nanoparticulated Fe layers in the Cu-matrix within a Fe-Cu/Tb multilayer and their eventual low-temperature characteristics. AC susceptibility measurements indicate that these diluted magnetic clusters have a superspin-glass-type of freezing behavior. Eventually, this Fe-cluster/Tb interlayer interaction, which is conjectured to be mediated by the pinned moments within the individual clusters, has helped in increasing the exchange bias field in the system to a high value of ≈1.3 kOe, which gradually vanishes around 50 K. Polarized neutron reflectivity confirms a very strong antiferromagnetic (AF) coupling between the individual layers. The magnitude of the magnetic moment of each of the individual Tb or Fe-Cu layer remains similar, but due to the strong AF-coupling at the interfaces, the entire ferrimagnetic Fe-Cu/Tb entity flips its direction at a compensation field of around 3.7 kOe. This study shows that magnetic dilution can be an effective way to manipulate the possible domain walls or the clusters in TM and thereby the exchange bias in TM-RE systems.

  18. Defect-induced magnon scattering mechanisms in exchange-coupled bilayers

    NASA Astrophysics Data System (ADS)

    Gallardo, R. A.; Rodríguez-Suárez, R. L.; Landeros, P.

    2016-12-01

    The influence of two-magnon scattering mechanisms, which may be activated by different sorts of defects, is theoretically studied in ferromagnetic/antiferromagnetic exchange-biased bilayers. The spin-wave based model considers the influence of geometrical defects in the ferromagnetic (FM) layer as well as small domains in the antiferromagnetic (AFM) sub-lattice of the FM/AFM interface in such a way that both kinds of defects are randomly distributed over their respective surfaces. The in-plane angular dependence of the ferromagnetic resonance (FMR) linewidth allows detection of the relevant influence of such defects in the relaxation mechanisms, where the role of the exchange-bias field is clearly identified. Typical experimental findings, such as quadratic dependence of the linewidth with the exchange-bias field and the in-plane angular dependence, are well explained within the proposed model. This lends confidence in the model's utility and leads to a better understanding of the role of the magnon-magnon scattering in the magnetization dynamics of exchange-coupled antiferromagnetic/ferromagnetic bilayers.

  19. Joint perpendicular anisotropy and strong interlayer exchange coupling in systems with thin vanadium spacers

    SciTech Connect

    Devolder, T. Le Goff, A.; Eimer, S.; Adam, J.-P.

    2015-04-28

    We study the influence of the insertion of a vanadium spacer layer between an FeCoB layer and a [Co/Ni] multilayer in an MgO substrate-based system mimicking the reference system of a perpendicular anisotropy magnetic tunnel junction. The anisotropy of the [Co/Ni] multilayer gradually improves with the vanadium thicknesses t, up to an optimized state for t = 8 Å, with little influence of the thermal annealing. The interlayer exchange coupling is ferromagnetic and very strong for t≤6 Å. It can be adjusted by thermal treatment at t = 8 Å from no coupling in the as-grown state to more than 2 mJ/m{sup 2} after 250 °C annealing. For this spacer thickness, the magnetic properties are consistent with the occurrence of a bcc (001) to an fcc (111) crystalline structure transition at the vanadium spacer. The remaining interlayer exchange coupling at t = 8 Å is still substantially higher than the one formerly obtained with a Tantalum spacer, which holds promise for further optimization of the reference layers of tunnel junctions meant for magnetic random access memories.

  20. Tailoring interfacial exchange coupling with low-energy ion beam bombardment: Tuning the interface roughness

    SciTech Connect

    Lin, K.-W.; Shueh, C.; Huang, H.-R.; Hsu, H.-F.; Mirza, M.; Lierop, J. van

    2012-03-19

    By ascertaining NiO surface roughness in a Ni{sub 80}Fe{sub 20}/NiO film system, we were able to correlate the effects of altered interface roughness from low-energy ion-beam bombardment of the NiO layer and the different thermal instabilities in the NiO nanocrystallites. From experiment and by modelling the temperature dependence of the exchange bias field and coercivity, we have found that reducing the interface roughness and changing the interface texture from an irregular to striped conformation enhanced the exchange coupling strength. Our results were in good agreement with recent simulations using the domain state model that incorporated interface mixing.

  1. Exchange coupling in metallic multilayers with a top FeRh layer

    NASA Astrophysics Data System (ADS)

    Yamada, S.; Tanikawa, K.; Hirayama, J.; Kanashima, T.; Taniyama, T.; Hamaya, K.

    2016-05-01

    We study magnetic properties of metallic multilayers with FeRh/ferromagnet interfaces grown by low-temperature molecular beam epitaxy. Room-temperature coercivity of the ferromagnetic layers is significantly enhanced after the growth of FeRh, proving the existence of the exchange coupling between the antiferromagnetic FeRh layer and the ferromagnetic layer. However, exchange bias is not clearly observed probably due to the presence of disordered structures, which result from the lattice strain at the FeRh/ferromagnet interfaces due to the lattice mismatch. We infer that the lattice matched interface between FeRh and ferromagnetic layers is a key parameter for controlling magnetic switching fields in such multilayer systems.

  2. Dynamical behavior and peak power reduction in a pair of energy storage oscillators coupled by delayed power price.

    PubMed

    Fukunaga, Tomohiro; Imasaka, Tomoaki; Ito, Akira; Sugitani, Yoshiki; Konishi, Keiji; Hara, Naoyuki

    2016-02-01

    This paper investigates dynamics of a management system for controlling a pair of energy storages. The system involves the following two characteristics: each storage behaves in a manner that reduces the number of charge noncharge cycles and begins to be charged when the price of power is lower than a particular price threshold. The price is proportional to the past total power flow from a power grid to all storages. A peak of the total power flow occurs when these storages are charged simultaneously. From the viewpoint of nonlinear dynamics, the energy storages can be considered as relaxation oscillators coupled by a delay connection. Our analytical results suggest that the peak can be reduced by inducing an antiphase synchronization in coupled oscillators. We confirm these analytical results through numerical simulations. In addition, we numerically investigate the dynamical behavior in 10 storages and find that time delay in the connection is important in reducing the peak.

  3. Effect of exchange coupling on magnetic property in Sm-Co/α-Fe layered system

    NASA Astrophysics Data System (ADS)

    C, X. Sang; G, P. Zhao; W, X. Xia; X, L. Wan; F, J. Morvan; X, C. Zhang; L, H. Xie; J, Zhang; J, Du; A, R. Yan; P, Liu

    2016-03-01

    The hysteresis loops as well as the spin distributions of Sm-Co/α-Fe bilayers have been investigated by both three-dimensional (3D) and one-dimensional (1D) micromagnetic calculations, focusing on the effect of the interface exchange coupling under various soft layer thicknesses ts. The exchange coupling coefficient Ahs between the hard and soft layers varies from 1.8 × 10-6 erg/cm to 0.45 × 10-6 erg/cm, while the soft layer thickness increases from 2 nm to 10 nm. As the exchange coupling decreases, the squareness of the loop gradually deteriorates, both pinning and coercive fields rise up monotonically, and the nucleation field goes down. On the other hand, an increment of the soft layer thickness leads to a significant drop of the nucleation field, the deterioration of the hysteresis loop squareness, and an increase of the remanence. The simulated loops based on the 3D and 1D methods are consistent with each other and in good agreement with the measured loops for Sm-Co/α-Fe multilayers. Project supported by the National Natural Science Foundation of China (Grant Nos. 11074179 and 10747007), the National Basic Research Program of China (Grant No. 2014CB643702), the Zhejiang Provincial Natural Science Foundation of China (Grant No. LY14E010006), the Construction Plan for Scientific Research Innovation Teams of Universities in Sichuan Province, China (Grant No. 12TD008), the Scientific Research Foundation for the Returned Overseas Chinese Scholars of the Education Ministry, China, and the Program for Key Science and Technology Innovation Team of Zhejiang Province, China (Grant No. 2013TD08).

  4. Magnetoimpedance exchange coupling in different magnetic strength thin layers electrodeposited on Co-based magnetic ribbons

    NASA Astrophysics Data System (ADS)

    Jamilpanah, L.; Hajiali, M. R.; Morteza Mohseni, S.; Erfanifam, S.; Majid Mohseni, S.; Houshiar, M.; Ehsan Roozmeh, S.

    2017-04-01

    A systematic study of the effect of the deposition of cobalt (Co) and nickel (Ni) layers of various thicknesses on the magnetoimpedance (MI) response of a soft ferromagnetic amorphous ribbon (Co68.15Fe4.35Si12.5B15) is performed. The Co and Ni layers with thicknesses of 5, 10, 20 and 40 nm were grown on both sides of the amorphous ribbons by the electrodeposition technique. Microstrutures determined by x-ray diffraction (XRD) and field emission scanning electron microscopy (FESEM) showed higher crystallinity of Ni-deposited layers and the amorphous ferromagnetic nature of Co-deposited. The vibrating sample magnetometry (VSM) does not represent significant changes between samples because of the small contribution of such a thin layer deposited on thick ribbons, but the MI response dictates that the magnetic coupling effect occurred at the interface of such bilayers, which is sensitive to the skin effect. The MI response of Co-deposited ribbons showed MI hysteretic behavior depending on the deposited layer thicknesses with an optimum response for the thickness of 20 nm whereas no hysteretic behavior was measured for Ni-deposited ribbons. This behavior is explained according to the exchange coupling between magnetization of electrodeposited layers and magnetic ribbons with respect to different magnetic properties of Co and Ni at different thicknesses. Also the MI response of Ni- and Co-deposited ribbons enhanced significantly at low thicknesses relative to bare ribbon. By increasing the thickness of deposited layers, MI response decreases considerably. Differences in MI ratios of Co- and Ni-deposited ribbons are explained according to exchange length, crystallinity and roughness of deposited layers. Our results could address a simple way to achieve a higher MI response, and explains physical aspects of exchange coupling in MI response all towards a better performance of magnetic field sensors.

  5. Magnetic and microstructural properties of nanocrystalline exchange coupled PrFeB permanent magnets

    NASA Astrophysics Data System (ADS)

    Goll, D.; Seeger, M.; Kronmüller, H.

    1998-05-01

    Nanocrystalline exchange coupled Pr 2Fe 14B single-phase and Pr 2Fe 14B+α-Fe two-phase magnets with grain sizes of about 20 nm were produced using the melt-spinning procedure. In the stoichiometric Pr 2Fe 14B composition a significantly enhanced remanence of JR=0.95 T was achieved in comparison with conventional Pr-rich and therefore decoupled isotropic PrFeB magnets ( JR⩽0.5 JS=0.78 T). In the composite magnets with overstoichiometric Fe a further enhancement of the remanence is possible. Values up to JR=1.42 T and ( BH) max=180.7 kJ/m 3 were obtained. As there exists no spin reorientation in PrFeB magnets, our attention was not only directed to the magnetic behaviour at room temperature but also to the magnetic properties in the whole ferromagnetic temperature range. The microstructural parameters Neff, αK and αex describing the influence of the non-ideal microstructure and the effect of the exchange coupling on the coercive field were determined within the framework of the nucleation model from the temperature dependence of the coercive field. Furthermore, reversibility measurements of the demagnetization curves in the second quadrant give important information about the magnetization processes in exchange coupled magnets. Moreover, we have investigated the law of approach to ferromagnetic saturation of the single-phase magnet in comparison with the decoupled one. The magnetic results are correlated with TEM investigations of the real microstructure.

  6. Quantum transport through a multi-quantum-dot-pair chain side-coupled with Majorana bound states

    NASA Astrophysics Data System (ADS)

    Zhao-Tan, Jiang; Cheng-Cheng, Zhong

    2016-06-01

    We investigate the quantum transport properties through a special kind of quantum dot (QD) system composed of a serially coupled multi-QD-pair (multi-QDP) chain and side-coupled Majorana bound states (MBSs) by using the Green functions method, where the conductance can be classified into two kinds: the electron tunneling (ET) conductance and the Andreev reflection (AR) one. First we find that for the nonzero MBS-QDP coupling a sharp AR-induced zero-bias conductance peak with the height of e 2/h is present (or absent) when the MBS is coupled to the far left (or the other) QDP. Moreover, the MBS-QDP coupling can suppress the ET conductance and strengthen the AR one, and further split into two sub-peaks each of the total conductance peaks of the isolated multi-QDPs, indicating that the MBS will make obvious influences on the competition between the ET and AR processes. Then we find that the tunneling rate Γ L is able to affect the conductances of leads L and R in different ways, demonstrating that there exists a Γ L-related competition between the AR and ET processes. Finally we consider the effect of the inter-MBS coupling on the conductances of the multi-QDP chains and it is shown that the inter-MBS coupling will split the zero-bias conductance peak with the height of e 2/h into two sub-peaks. As the inter-MBS coupling becomes stronger, the two sub-peaks are pushed away from each other and simultaneously become lower, which is opposite to that of the single QDP chain where the two sub-peaks with the height of about e 2/2h become higher. Also, the decay of the conductance sub-peaks with the increase of the MBS-QDP coupling becomes slower as the number of the QDPs becomes larger. This research should be an important extension in studying the transport properties in the kind of QD systems coupled with the side MBSs, which is helpful for understanding the nature of the MBSs, as well as the MBS-related QD transport properties. Project supported by the National Natural

  7. Exchanging ligand-binding specificity between a pair of mouse olfactory receptor paralogs reveals odorant recognition principles

    PubMed Central

    Baud, Olivia; Yuan, Shuguang; Veya, Luc; Filipek, Slawomir; Vogel, Horst; Pick, Horst

    2015-01-01

    A multi-gene family of ~1000 G protein-coupled olfactory receptors (ORs) constitutes the molecular basis of mammalian olfaction. Due to the lack of structural data its remarkable capacity to detect and discriminate thousands of odorants remains poorly understood on the structural level of the receptor. Using site-directed mutagenesis we transferred ligand specificity between two functionally related ORs and thereby revealed amino acid residues of central importance for odorant recognition and discrimination of the two receptors. By exchanging two of three residues, differing at equivalent positions of the putative odorant binding site between the mouse OR paralogs Olfr73 (mOR-EG) and Olfr74 (mOR-EV), we selectively changed ligand preference but remarkably also signaling activation strength in both ORs. Computer modeling proposed structural details at atomic resolution how the very same odorant molecule might interact with different contact residues to induce different functional responses in two related receptors. Our findings provide a mechanistic explanation of how the olfactory system distinguishes different molecular aspects of a given odorant molecule, and unravel important molecular details of the combinatorial encoding of odorant identity at the OR level. PMID:26449412

  8. Long range coupling between defect centres in inorganic nanostructures: Valence alternation pairs in nanoscale silica

    NASA Astrophysics Data System (ADS)

    Zwijnenburg, M. A.; Illas, F.; Bromley, S. T.

    2012-10-01

    Valence alternation pair (VAP) states are formed by a closed-shell combination of two space- and charge-separated topological defect centres. These pairs of defects, although historically invoked to explain the electronic properties of bulk inorganic glassy materials (e.g., amorphous silicon dioxide) via the concept of negative-U defects, have more recently been found in a number of theoretical studies of silica surfaces and nanoscale silica clusters. Using density functional theory we systematically probe the structure and internal stability of VAPs in a number of silica nanoclusters with respect to the separation of the two constituent defect centres. We find that VAP states in nanosilica are strongly stabilised by the attractive electrostatic interaction between their separated oppositely charged component defects such that VAPs can persist up to an internal separation of a least 1.5 nanometres. Beyond this distance VAPs become unstable with respect to an open-shell combination of topological defects, virtually indistinguishable from two isolated open-shell defect centres. Finally, we theoretically analyse the possibility of experimental observation of VAP states through their infra-red vibrational spectra.

  9. Photoregenerative I-/I3- couple as a liquid cathode for proton exchange membrane fuel cell

    NASA Astrophysics Data System (ADS)

    Liu, Zhen; Wang, Yadong; Ai, Xinping; Tu, Wenmao; Pan, Mu

    2014-10-01

    A photoassisted oxygen reduction reaction (ORR) through I-/I3- redox couple was investigated for proton exchange membrane (PEM) fuel cell cathode reaction. The I-/I3--based liquid cathode was used to replace conventional oxygen cathode, and its discharge product I- was regenerated to I3- by photocatalytic oxidation with the participation of oxygen. This new and innovative approach may provide a strategy to eliminate the usage of challenging ORR electrocatalysts, resulting in an avenue for developing low-cost and high-efficiency PEM fuel cells.

  10. Calculation of the exchange coupling in Si:P donor systems

    NASA Astrophysics Data System (ADS)

    Starling, Timothy R.; Wellard, Cameron J.; Quiney, Harry M.; Haig, Wayne; Hollenberg, Lloyd C. L.

    2005-02-01

    We examine exchange coupling in the Kate quantum computer, which consists of isolated spin-1/2 31P donors in a pure Si lattice. A calculation is made using full configuration interaction, a reasonably large basis set, and a simple physical model. Basis set convergence was not obtained, and increasing the size of the matrix further appears to be computationally impractical. We therefore consider a Gaussian basis set approach. A brief description of the McMurchie-Davidson algorithm for the expansion of SGTF functions into Hermite polynomials is given. We also give the results of a single-donor computation in this basis.

  11. Interfacial exchange-coupling induced chiral symmetry breaking of spin-orbit effects

    NASA Astrophysics Data System (ADS)

    Perna, P.; Ajejas, F.; Maccariello, D.; Fernandez Cuñado, J. L.; Guerrero, R.; Niño, M. A.; Bollero, A.; Miranda, R.; Camarero, J.

    2015-12-01

    We demonstrate that the interfacial exchange coupling in ferromagnetic/antiferromagnetic (FM/AFM) systems induces symmetry breaking of the spin-orbit (SO) effects. This has been done by studying the field and angle dependencies of anisotropic magnetoresistance and vectorial-resolved magnetization hysteresis loops, measured simultaneously and reproduced with numerical simulations. We show how the induced unidirectional magnetic anisotropy at the FM/AFM interface results in strong asymmetric transport behaviors, which are chiral around the magnetization hard-axis direction. Similar asymmetric features are anticipated in other SO-driven phenomena.

  12. Oxygen isotope exchange kinetics of mineral pairs in closed and open systems: Applications to problems of hydrothermal alteration of igneous rocks and Precambrian iron formations

    USGS Publications Warehouse

    Gregory, R.T.; Criss, R.E.; Taylor, H.P.

    1989-01-01

    The systematics of stable-isotope exchange between minerals and fluids are examined in the context of modal mineralogical variations and mass-balance considerations, both in closed and in open systems. On mineral-pair ??18O plots, samples from terranes that have exchanged with large amounts of fluid typically map out steep positively-sloped non-equilibrium arrays. Analytical models are derived to explain these effects; these models allow for different exchange rates between the various minerals and the external fluids, as well as different fluid fluxes. The steep arrays are adequately modelled by calculated isochron lines that involve the whole family of possible exchange trajectories. These isochrons have initially-steep near-vertical positive slopes that rotate toward a 45?? equilibrium slope as the exchange process proceeds to completion. The actual data-point array is thus analogous to the hand of an "isotopic clock" that measures the duration of the hydrothermal episode. The dimensionless ratio of the volumetric fluid flux to the kinetic rate parameter ( u k) determines the shape of each individual exchange trajectory. In a fluid-buffered system ( u k ??? 1), the solutions to the equations: (1) are independent of the mole fractions of the solid phases; (2) correspond to Taylor's open-system water/rock equation; and (3) yield straight-line isochrons that have slopes that approach 1 f, where f is the fraction reacted of the more sluggishly exchanging mineral. The isochrons for this simple exchange model are closely congruent with the isochrons calculated for all of the more complex models, thereby simplifying the application of theory to actual hydrothermal systems in nature. In all of the models an order of magnitude of time (in units of kt) separates steep non-equilibrium arrays (e.g., slope ??? 10) from arrays approaching an equilibrium slope of unity on a ??-?? diagram. Because we know the approximate lifetimes of many hydrothermal systems from geologic and

  13. Long-range coupling of electron-hole pairs in spatially separated organic donor-acceptor layers

    PubMed Central

    Nakanotani, Hajime; Furukawa, Taro; Morimoto, Kei; Adachi, Chihaya

    2016-01-01

    Understanding exciton behavior in organic semiconductor molecules is crucial for the development of organic semiconductor-based excitonic devices such as organic light-emitting diodes and organic solar cells, and the tightly bound electron-hole pair forming an exciton is normally assumed to be localized on an organic semiconducting molecule. We report the observation of long-range coupling of electron-hole pairs in spatially separated electron-donating and electron-accepting molecules across a 10-nanometers-thick spacer layer. We found that the exciton energy can be tuned over 100 megaelectron volts and the fraction of delayed fluorescence can be increased by adjusting the spacer-layer thickness. Furthermore, increasing the spacer-layer thickness produced an organic light-emitting diode with an electroluminescence efficiency nearly eight times higher than that of a device without a spacer layer. Our results demonstrate the first example of a long-range coupled charge-transfer state between electron-donating and electron-accepting molecules in a working device. PMID:26933691

  14. Paired suicide in a young refugee couple on the Thai-Myanmar border

    PubMed Central

    Fellmeth, Gracia; Oo, May May; Lay, Billion; McGready, Rose

    2016-01-01

    A young refugee woman attended antenatal clinic on the Thai-Myanmar border at 9 weeks' gestation. As part of an ongoing study of perinatal mental health, she underwent a structured psychiatric interview during which she described occasional depressed mood, anhedonia and passive suicidal ideation. Her husband was a young refugee known to use alcohol and drugs. 2 days later, the couple committed suicide together by herbicide ingestion. Refugee populations are at risk of developing mental disorders as a result of their marginalised status, socioeconomic disadvantage and exposures to trauma. Pregnancy may have exacerbated feelings of hopelessness in this couple. The prevalence of mental disorders such as depression is increased in the perinatal period and suicide is the second leading cause of death in young women globally. Prevention programmes and early recognition of mental disorders may improve detection and lead to better support for vulnerable individuals. PMID:27635059

  15. Coupled multiple-mode theory for s± pairing mechanism in iron based superconductors.

    PubMed

    Kiselev, M N; Efremov, D V; Drechsler, S L; van den Brink, Jeroen; Kikoin, K

    2016-11-29

    We investigate the interplay between the magnetic and the superconducting degrees of freedom in unconventional multi-band superconductors such as iron pnictides. For this purpose a dynamical mode-mode coupling theory is developed based on the coupled Bethe-Salpeter equations. In order to investigate the region of the phase diagram not too far from the tetracritical point where the magnetic spin density wave, (SDW) and superconducting (SC) transition temperatures coincide, we also construct a Ginzburg-Landau functional including both SC and SDW fluctuations in a critical region above the transition temperatures. The fluctuation corrections tend to suppress the magnetic transition, but in the superconducting channel the intraband and interband contribution of the fluctuations nearly compensate each other.

  16. Coupled multiple-mode theory for s± pairing mechanism in iron based superconductors

    PubMed Central

    Kiselev, M. N.; Efremov, D. V.; Drechsler, S. L.; van den Brink, Jeroen; Kikoin, K.

    2016-01-01

    We investigate the interplay between the magnetic and the superconducting degrees of freedom in unconventional multi-band superconductors such as iron pnictides. For this purpose a dynamical mode-mode coupling theory is developed based on the coupled Bethe-Salpeter equations. In order to investigate the region of the phase diagram not too far from the tetracritical point where the magnetic spin density wave, (SDW) and superconducting (SC) transition temperatures coincide, we also construct a Ginzburg-Landau functional including both SC and SDW fluctuations in a critical region above the transition temperatures. The fluctuation corrections tend to suppress the magnetic transition, but in the superconducting channel the intraband and interband contribution of the fluctuations nearly compensate each other. PMID:27897177

  17. Influence of interface exchange coupling in perpendicular anisotropy [Pt/Co]50/TbFe bilayers

    SciTech Connect

    Mangin, S.; Hauet, T.; Fischer, P.; Kim, D.H.; Kortright, J.B.; Chesnel, K.; Arenholz, E.; Fullerton, Eric E.

    2007-10-10

    We present the magnetization evolution of perpendicular anisotropy TbFe and [Co/Pt]{sub 50} thin films either in direct contact resulting in antiferromagnetic interfacial coupling or separated by a thick Pt layer. Magnetometry and x-ray magnetic circular dichroism spectroscopy determine the spatially averaged magnetic properties. Resonant magnetic x-ray small-angle scattering and magnetic soft X-ray transmission microscopy probed the domain configurations and correlations in the reversal processes. While the Co/Pt multilayer reverses by domain propagation, the TbFe magnetization reversal is found to be dominated either by coherent magnetization reversal processes or by lateral domain formation depending on the interface exchange coupling. In the presence of lateral domains, dipolar field induced domain replication phenomena are observed.

  18. Sexual Satisfaction in Spanish Heterosexual Couples: Testing the Interpersonal Exchange Model of Sexual Satisfaction.

    PubMed

    Sánchez-Fuentes, María del Mar; Santos-Iglesias, Pablo

    2016-01-01

    The study of sexual satisfaction in Spain is scarce and has proceeded atheoretically. This study aimed at examining sexual satisfaction in 197 Spanish heterosexual couples based on the Interpersonal Exchange Model of Sexual Satisfaction. Men and women reported equal satisfaction. Men's sexual satisfaction was predicted by their own relationship satisfaction, balance of sexual rewards and costs, and comparison level of sexual rewards and costs. Women's sexual satisfaction was predicted by their own relationship satisfaction, balance of sexual rewards and costs, comparison level of sexual rewards and costs, equality of sexual costs, and their partner's balance of sexual rewards and costs. These results provide with a better understanding of the mechanisms that explain sexual satisfaction in Spanish couples. Implications for research and therapy are discussed.

  19. Very strong antiferromagnetic interlayer exchange coupling with iridium spacer layer for perpendicular magnetic tunnel junctions

    NASA Astrophysics Data System (ADS)

    Yakushiji, Kay; Sugihara, Atsushi; Fukushima, Akio; Kubota, Hitoshi; Yuasa, Shinji

    2017-02-01

    We systematically studied the interlayer exchange coupling (IEC) in a perpendicular synthetic antiferromagnetically coupled structure having an Ir spacer layer for perpendicular magnetic tunnel junctions (p-MTJs). We found a broader peak in IEC energy density (Jex) versus spacer thickness (tIr) compared with the case of using a Ru spacer. The highest IEC energy density was 2.6 erg/cm2 at a tIr of about 5 nm. The p-MTJ nanopillars had a high magnetoresistance ratio (131%) as well as a high spin-transfer torque (STT) switching efficiency (about 2). An Ir spacer can be used to make a stable reference layer for STT magnetoresistive random access memory.

  20. Microphysics of mass-transport in coupled droplet-pairs at low Reynolds number and the role of convective dynamics

    NASA Astrophysics Data System (ADS)

    Dong, Qingming; Sau, Amalendu

    2016-06-01

    Interfacial mass-transport and redistribution in the micro-scale liquid droplets are important in diverse fields of research interest. The role of the "inflow" and the "outflow" type convective eddy-pairs in the entrainment of outer solute and internal relocation are examined for different homogeneous and heterogeneous water droplet pairs appearing in a tandem arrangement. Two micro-droplets of pure (rain) water interact with an oncoming outer air stream (Re ≤ 100) contaminated by uniformly distributed SO2. By virtue of separation/attachment induced non-uniform interfacial shear-stress gradient, the well-defined inflow/outflow type pairs of recirculating eddy-based convective motion quickly develops, and the eddies effectively attract/repel the accumulated outer solute and control the physical process of mass-transport in the droplet-pair. The non-uniformly shear-driven flow interaction and bifurcation of the circulatory internal flow lead to growth of important micro-scale "secondary" eddies which suitably regroup with the adjacent "primary" one to create the sustained inflow/outflow type convective dynamics. The presently derived flow characteristics and in-depth analysis help to significantly improve our understanding of the micro-droplet based transport phenomena in a wider context. By tuning "Re" (defined in terms of the droplet diameter and the average oncoming velocity of the outer air) and gap-ratio "α," the internal convective forcing and the solute entrainment efficiency could be considerably enhanced. The quantitative estimates for mass entrainment, convective strength, and saturation characteristics for different coupled micro-droplet pairs are extensively examined here for 0.2 ≤ α ≤ 2.0 and 30 ≤ Re ≤ 100. Interestingly, for the compound droplets, with suitably tuned radius-ratio "B" (of upstream droplet with respect to downstream one) the generated "inflow" type coherent convective dynamics helped to significantly augment the centre

  1. Spin-orbit coupling and paramagnetic relaxation in micellized triplet radical pairs. Determination of relaxation parameters from magnetic field dependences of the decay kinetics

    NASA Astrophysics Data System (ADS)

    Levin, P. P.; Kuzmin, V. A.

    1990-01-01

    The geminate recombination kinetics of the radical pairs produced by quenching of triplet benzophenone or 4-bromobenzophenone by 4-phenylphenol and 4-phenylaniline in aqueous micellar solutions of sodium dodecyl sulfate has been examined using the laser flash technique. Application of an external magnetic field results in the retardation of geminate recombination up to 20 times. The magnetic field dependences are considered in terms of a simple kinetic scheme, which includes the singlet-triplet evolution in the separated states of a pair due to hyperfine coupling and relaxation mechanisms as well as intersystem recombination process due to the spin-orbit coupling in the contact states of a pair.

  2. An investigation of the liquid to glass transition using integral equations for the pair structure of coupled replicae

    SciTech Connect

    Bomont, Jean-Marc; Hansen, Jean-Pierre; Pastore, Giorgio

    2014-11-07

    Extensive numerical solutions of the hypernetted-chain (HNC) and Rogers-Young (RY) integral equations are presented for the pair structure of a system of two coupled replicae (1 and 2) of a “soft-sphere” fluid of atoms interacting via an inverse-12 pair potential. In the limit of vanishing inter-replica coupling ε{sub 12}, both integral equations predict the existence of three branches of solutions: (1) A high temperature liquid branch (L), which extends to a supercooled regime upon cooling when the two replicae are kept at ε{sub 12} = 0 throughout; upon separating the configurational and vibrational contributions to the free energy and entropy of the L branch, the Kauzmann temperature is located where the configurational entropy vanishes. (2) Starting with an initial finite coupling ε{sub 12}, two “glass” branches G{sub 1} and G{sub 2} are found below some critical temperature, which are characterized by a strong remnant spatial inter-replica correlation upon taking the limit ε{sub 12} → 0. Branch G{sub 2} is characterized by an increasing overlap order parameter upon cooling, and may hence be identified with the hypothetical “ideal glass” phase. Branch G{sub 1} exhibits the opposite trend of increasing order parameter upon heating; its free energy lies consistently below that of the L branch and above that of the G{sub 2} branch. The free energies of the L and G{sub 2} branches are found to intersect at an alleged “random first-order transition” (RFOT) characterized by weak discontinuities of the volume and entropy. The Kauzmann and RFOT temperatures predicted by RY differ significantly from their HNC counterparts.

  3. Coupling of phytoplankton uptake and air-water exchange of persistent organic pollutants

    SciTech Connect

    Dachs, J.; Eisenreich, S.J.; Baker, J.E.; Ko, F.C.; Jeremiason, J.D.

    1999-10-15

    A dynamic model that couples air-water exchange and phytoplankton uptake of persistent organic pollutants has been developed and then applied to PCB data from a small experimental lake. A sensitivity analysis of the model, taking into account the influence of physical environmental conditions such as temperature, wind speed, and mixing depth as well as plankton-related parameters such as biomass and growth rate was carried out for a number of PCBs with different physical-chemical properties. The results indicate that air-water exchange dynamics are influenced not only by physical parameters but also by phytoplankton biomass and growth rate. New phytoplankton production results in substantially longer times to reach equilibrium. Phytoplankton uptake-induced depletion of the dissolved phase concentration maintains air and water phases out of equilibrium. Furthermore, PCBs in phytoplankton also take longer times to reach equilibrium with the dissolved water phase when the latter is supported by diffusive air-water exchange. However, both model analysis and model application to the Experimental Lakes Area of northwestern Ontario (Canada) suggest that the gas phase supports the concentrations of persistent organic pollutants, such as PCBs, in atmospherically driven aquatic environments.

  4. Spin-orbit torque switching without an external field using interlayer exchange coupling

    NASA Astrophysics Data System (ADS)

    Lau, Yong-Chang; Betto, Davide; Rode, Karsten; Coey, J. M. D.; Stamenov, Plamen

    2016-09-01

    Manipulation of the magnetization of a perpendicular ferromagnetic free layer by spin-orbit torque (SOT) is an attractive alternative to spin-transfer torque (STT) in oscillators and switches such as magnetic random-access memory (MRAM) where a high current is passed across an ultrathin tunnel barrier. A small symmetry-breaking bias field is usually needed for deterministic SOT switching but it is impractical to generate the field externally for spintronic applications. Here, we demonstrate robust zero-field SOT switching of a perpendicular CoFe free layer where the symmetry is broken by magnetic coupling to a second in-plane exchange-biased CoFe layer via a nonmagnetic Ru or Pt spacer. The preferred magnetic state of the free layer is determined by the current polarity and the sign of the interlayer exchange coupling (IEC). Our strategy offers a potentially scalable solution to realize bias-field-free switching that can lead to a generation of SOT devices, combining a high storage density and endurance with a low power consumption.

  5. Local instability driving extreme events in a pair of coupled chaotic electronic circuits

    NASA Astrophysics Data System (ADS)

    de Oliveira, Gilson F.; Di Lorenzo, Orlando; de Silans, Thierry Passerat; Chevrollier, Martine; Oriá, Marcos; Cavalcante, Hugo L. D. de Souza

    2016-06-01

    For a long time, extreme events happening in complex systems, such as financial markets, earthquakes, and neurological networks, were thought to follow power-law size distributions. More recently, evidence suggests that in many systems the largest and rarest events differ from the other ones. They are dragon kings, outliers that make the distribution deviate from a power law in the tail. Understanding the processes of formation of extreme events and what circumstances lead to dragon kings or to a power-law distribution is an open question and it is a very important one to assess whether extreme events will occur too often in a specific system. In the particular system studied in this paper, we show that the rate of occurrence of dragon kings is controlled by the value of a parameter. The system under study here is composed of two nearly identical chaotic oscillators which fail to remain in a permanently synchronized state when coupled. We analyze the statistics of the desynchronization events in this specific example of two coupled chaotic electronic circuits and find that modifying a parameter associated to the local instability responsible for the loss of synchronization reduces the occurrence of dragon kings, while preserving the power-law distribution of small- to intermediate-size events with the same scaling exponent. Our results support the hypothesis that the dragon kings are caused by local instabilities in the phase space.

  6. Entamoeba histolytica Dmc1 Catalyzes Homologous DNA Pairing and Strand Exchange That Is Stimulated by Calcium and Hop2-Mnd1

    PubMed Central

    Kelso, Andrew A.; Say, Amanda F.; Sharma, Deepti; Ledford, LeAnna L.; Turchick, Audrey; Saski, Christopher A.; King, Ada V.; Attaway, Christopher C.; Temesvari, Lesly A.; Sehorn, Michael G.

    2015-01-01

    Meiosis depends on homologous recombination (HR) in most sexually reproducing organisms. Efficient meiotic HR requires the activity of the meiosis-specific recombinase, Dmc1. Previous work shows Dmc1 is expressed in Entamoeba histolytica, a eukaryotic parasite responsible for amoebiasis throughout the world, suggesting this organism undergoes meiosis. Here, we demonstrate Dmc1 protein is expressed in E. histolytica. We show that purified ehDmc1 forms presynaptic filaments and catalyzes ATP-dependent homologous DNA pairing and DNA strand exchange over at least several thousand base pairs. The DNA pairing and strand exchange activities are enhanced by the presence of calcium and the meiosis-specific recombination accessory factor, Hop2-Mnd1. In combination, calcium and Hop2-Mnd1 dramatically increase the rate of DNA strand exchange activity of ehDmc1. The biochemical system described herein provides a basis on which to better understand the role of ehDmc1 and other HR proteins in E. histolytica. PMID:26422142

  7. Simulation of land-atmosphere gaseous exchange using a coupled land surface-biogeochemical model

    NASA Astrophysics Data System (ADS)

    Gu, C.; Riley, W. J.; Perez, T. J.; Pan, L.

    2009-12-01

    It is important to develop and evaluate biogeochemical models that on the one hand represent vegetation and soil dynamics and on the other hand provide energy and water fluxes in a temporal resolution suitable for biogeochemical processes. In this study, we present a consistent coupling between a common land surface model (CLM3.0) and a recently developed biogeochemical model (TOUGHREACT-N). The model TOUGHREACT-N (TR-N) is one of the few process-based models that simulate green house gases fluxes by using an implicit scheme to solve the diffusion equations governing soil heat and water fluxes. By coupling with CLM3.0, we have significantly improved TR-N by including realistic representations of surface water, energy, and momentum exchanges, through the use of improved formulations for soil evaporation, plant transpiration, vegetation growth, and plant nitrogen uptake embedded in CLM3.0. The coupled CLMTR-N model is a first step for a full coupling of land surface and biogeochemical processes. The model is evaluated with measurements of soil temperature, soil water content, and N2O and N2 gaseous emission data from fallow, corn, and forest sites in Venezuela. The results demonstrate that the CLMTR-N model simulates realistic diurnal variation of soil temperature, soil water content, and N gaseous fluxes. For example, mean differences between predicted and observed midday near-surface soil water content were 8, 11, and 4 % in July, August, and September. The sensitivity of the biogeochemical processes and resulting N emissions to variation in environmental drivers is high, which indicates the need to calculate biogeochemical processes in, at least, two hourly time steps using dynamically updated (rather than daily averaged) soil environmental conditions. The development in CLMTR-N of such a complex representation of processes will allow us to characterize relevant processes and simplifications appropriate for regional to global-scale coupled biogeochemical and

  8. EXCHANGE

    SciTech Connect

    Boltz, J.C.

    1992-09-01

    EXCHANGE is published monthly by the Idaho National Engineering Laboratory (INEL), a multidisciplinary facility operated for the US Department of Energy (DOE). The purpose of EXCHANGE is to inform computer users about about recent changes and innovations in both the mainframe and personal computer environments and how these changes can affect work being performed at DOE facilities.

  9. Optical conditional gates in laterally coupled quantum dots: the role of electron-hole exchange interaction

    NASA Astrophysics Data System (ADS)

    Economou, Sophia; Reinecke, Thomas

    2008-03-01

    We propose a fast, optically induced two-qubit C-PHASE gate in laterally coupled quantum dots. We use a model potential with two asymmetric local minima to account for the difference in size and composition of the two dots. By making use of the excited bound states of the total potential, which extend over both dots and which gives rise to an effective coupling between the two resident electron spins, we avoid the need for an external bias, such as that typically used in vertically coupled dots. The electron-hole exchange interaction is shown to play an important role in our proposal. By lowering the symmetry of the eigenstates, it allows for a simple design of a fast (about 50 ps) C-PHASE gate. The dissipative dynamics of the excited states have been taken into account in our numerical simulation of the fidelity. The calculated fidelity depends on the values of the decay rates. Our proposal is consistent with the single qubit rotations we proposed [Phys. Rev. Lett. 99, 217401 (2007)], and the combination of the two allows for universal quantum gates.

  10. Mechanisms of perpendicular magnetic anisotropy and interlayer exchange coupling in MgO-based tunnel junctions

    NASA Astrophysics Data System (ADS)

    Chshiev, Mairbek

    2013-03-01

    Magnetic tunnel junctions (MTJ) comprising ferromagnetic (FM) electrodes with MgO spacer have been an object of high interest for spintronics due to Bloch states symmetry spin filtering leading to high tunnel magnetoresistance (TMR) and due to observation of antiferromagnetic (AF) coupling between FM electrodes across MgO spacer. This attention have been strongly reinforced in a view of a huge interest in MTJs with perpendicularly magnetized magnetic layers (p-MTJs) originating from large values of interfacial perpendicular magnetic anisotropy (PMA) first observed at Pt|Co|MOx interfaces (M =Ta, Mg, Al, Ru...) and later reported for Co|MgO and CoFeB|MgO p-MTJs. In this talk we will elucidate mechanisms responsible for the PMA from first-principles and report the effect of interfacial oxidation conditions on the PMA in Fe(Co)|MgO p-MTJs. In particular, we found very large PMA values for MTJs with pure interfaces in agreement with recent experiments. Furthermore, it will be demonstrated that oxidation conditions strongly affect the PMA which strongly correlates with TMR in agreement with experiments. Finally, we will discuss the origin of AF coupling in Co|MgO p-MTJs which oscillates as a function of FM layer thickness in agreement with theories of interlayer exchange coupling in MTJ. We acknowledge support of Grenoble Nanosciences Foundation.

  11. NMR study of the exchange coupling in the trinuclear cluster of the multicopper oxidase Fet3p

    PubMed Central

    Zaballa, María-Eugenia; Ziegler, Lynn; Kosman, Daniel J.; Vila, Alejandro J.

    2010-01-01

    Fet3p from Saccharomyces cerevisiae is a multicopper oxidase (MCO) which oxidizes Fe2+ to Fe3+. The electronic structure of the different copper centers in this family of enzymes has been extensively studied and discussed for years with a particular focus on the exchange coupling regime in the trinuclear cluster (TNC). Using NMR spectroscopy we have quantified the exchange coupling constant in the type 3 center in a fully metallated oxidase; this value in Fet3p is significantly higher than that reported for proteins containing isolated type 3 centers as in tyrosinase. We also provide evidence of exchange coupling between the type 2 and the type 3 Cu2+ ions, which supports the crystallographic evidence of dioxygen binding to the TNC. This work provides the foundation for the application of NMR to these complex systems. PMID:20698686

  12. Origin of anomalously high exchange field in antiferromagnetically coupled magnetic structures: Spin reorientation versus interface anisotropy

    NASA Astrophysics Data System (ADS)

    Ranjbar, M.; Piramanayagam, S. N.; Wong, S. K.; Sbiaa, R.; Song, W.; Tan, H. K.; Gonzaga, L.; Chong, T. C.

    2011-11-01

    Magnetization reorientation from in-plane to perpendicular direction, observed in Co thin film coupled antiferromagnetically to high perpendicular magnetic anisotropy (Co/Pd) multilayers, is studied systematically for Co thickness ranging from 0 to 2.4 nm. The sample with 0.75 nm thick Co showed an exchange coupling field (Hex) exceeding 15 kOe at room temperature and 17.2 kOe at 5 K. With an increase of Co thickness, Hex decreased as expected and beyond certain thickness, magnetization reorientation was not observed. Indeed, three regions were observed in the thickness dependence of magnetization of the thin layer; one in which the thin layer (in the thickness range up to 0.8 nm) had a perpendicular magnetic anisotropy due to interface effects and antiferromagnetic coupling, another in which the thin layer (0.9-1.2 nm) magnetization had no interface or crystallographic anisotropy but was reoriented in the perpendicular direction due to antiferromagnetic coupling, and the third (above 1.2 nm) in which the magnetization was in-plane. In addition, Hall effect measurements were carried out to observe the anomalous and planar Hall voltages and to quantify the perpendicular and in-plane components of magnetization. The sample with thicker Co layer (2.4 nm) showed an in-plane component of magnetization, whereas the sample with 0.75 nm Co showed no in-plane component. The high value of Hex observed in 0.75 nm Co samples can have important implications in spintronics and bit patterned media.

  13. New avenues to efficient chemical synthesis of exchange coupled hard/soft nanocomposite magnet.

    PubMed

    Lee, Don Keun; Cha, Hyun Gil; Kim, Young Hwan; Kim, Chang Woo; Ji, Eun Sun; Kang, Young Soo

    2009-07-01

    Nd-Fe-B ultrafine amorphous alloy particles were prepared by reaction of metal ions with borohydride in aqueous solution. Monodispersed Fe nanoparticles were synthesized under an argon atmosphere via thermal decomposition of Fe(2+)-oleate2. Exchange coupled Nd2Fe14B/Fe nanocomposite magnets have been prepared by self-assembly using surfactant. The crystal structure of the synthesized nanoparticles was identified by using X-ray powder diffraction (XRD). The size and shape of nanoparticles were obtained by transmission electron microscope (TEM). Thermogravimetry using a microbalance with magnetic field gradient positioned below the sample was used for the measurement of a thermomagnetic analysis (TMA) curve showing the downward magnetic force versus temperature.

  14. Resonant magnetization switching conditions of an exchange-coupled bilayer under spin wave excitation

    NASA Astrophysics Data System (ADS)

    Zhou, W.; Yamaji, T.; Seki, T.; Imamura, H.; Takanashi, K.

    2017-02-01

    We systematically investigated spin wave-assisted magnetization switching (SWAS) of a L10-FePt/Ni81Fe19 (permalloy; Py) exchange-coupled bilayer by using a pulse-like rf field (hrf) and mapped the switching events in the magnetic field (H)-hrf frequency (f) plane in order to reveal the switching conditions. Switching occurred only in a limited region followed by the dispersion relationship of the perpendicular standing spin wave modes in the Py. The results indicate that SWAS is a resonant magnetization switching process, which is different from the conventional microwave assisted switching and has the potential to be used for selective switching in multilevel recording media.

  15. Asymmetric kinetics of magnetization reversal of thin exchange-coupled ferromagnetic films

    NASA Astrophysics Data System (ADS)

    Uspenskaya, L. S.

    2010-11-01

    This paper reports on the results of the investigation of the kinetics of magnetization reversal in FeNi-FeMn ferromagnet-antiferromagnet thin hybrid films grown by magnetron sputtering on silicon substrates in the presence of in-plane magnetic field, which provided unidirectional in-plane magnetic anisotropy in the ferromagnetic layer and a single-domain structure of the ferromagnet in the absence of an external magnetic field. The constructed hysteresis loops and magnetization loci have made it possible to reveal the specific features of the magnetization reversal process of an exchange-coupled ferromagnet, to establish new types of asymmetry, and to obtain new proofs for the existence of a spin spring at the ferromagnet-antiferromagnet interface. The visualization of the magnetization reversal process has allowed one to establish a one-to-one correspondence between the macrocharacteristics of the material and the real processes occurring in ferromagnet-antiferromagnet hybrid structures.

  16. Characterization of L10-FePt/Fe based exchange coupled composite bit pattern media

    NASA Astrophysics Data System (ADS)

    Wang, Hao; Li, Weimin; Rahman, M. Tofizur; Zhao, Haibao; Ding, Jun; Chen, Yunjie; Wang, Jian-Ping

    2012-04-01

    L10-FePt exchange coupled composite (ECC) bit patterned media has been considered as a potential candidate to achieve high thermal stability and writability for future high density magnetic recording. In this paper, FePt based ECC bit patterned structures with 31 nm bit size and 37 nm pitch size were fabricated using di-block copolymer lithography on 3 inch wafer. Remanant states were tracked using magnetic force microscopy (MFM). DC demagnetization (DCD) curves were plotted by counting the reversed bits in the MFM images. Magnetic domains in which the magnetizations of the neighboring bits were aligned to the same direction were observed in the MFM patterns. Thermal decay measurement was performed for the samples to obtain the thermal stability and gain factor. The thermal barrier was found around 210 kBT with a gain factor up to 1.57 for the bit patterned structure FePt(4 nm)/Fe(4 nm).

  17. Exchange-coupled nanoscale SmCo/NdFeB hybrid magnets

    SciTech Connect

    Wang, Dapeng; Poudyal, Narayan; Rong, Chuanbing; Zhang, Ying; Kramer, Matthew J.; Liu, J. Ping

    2012-05-11

    Nanoscalehybridmagnets containing SmCo5 and Nd2Fe14B hard magnetic phases have been produced via a novel “in-one-pot” processing route. The grain size of the processed bulk composite materials is controlled below 20 nm. The refinement of the nanoscale morphology leads to effective inter-phase exchange coupling that results in single-phase like magnetic properties. Energy product of 14 MGOe was obtained in the isotropic nanocomposite magnets at room temperature. At elevated temperatures, the hybridmagnets have greatly improved thermal stability compared to the Nd2Fe14B single-phase counterpart and have substantially increased magnetization and energy products compared to the single-phase SmCo5 counterpart.

  18. Exchange coupling and noncollinear magnetic states in Ni/Fen/Ni(1 0 0) multilayers

    NASA Astrophysics Data System (ADS)

    Malonda-Boungou, B. R.; Stojić, N.; Binggeli, N.; M'Passi-Mabiala, B.

    2015-01-01

    The Ni interlayer exchange coupling (IEC) and the atomic-scale magnetic configurations in fcc Ni /Fen /Ni (1 0 0) multilayers, with ultrathin Fe spacers, are investigated using first-principles density-functional theory including the noncollinear spin formalism. The trends with changing Fe thickness (n) between 3 and 5 monolayers (MLs) are examined. For n = 3 and 4 MLs, we find the ground state to display antiferromagnetic IEC between the Ni films, while for the 5-ML Fe spacer, the IEC changes into ferromagnetic. Upon reversal of the magnetization alignment, from antiparallel to parallel, between the Ni films with 3- and 4-ML thick Fe spacer, we find noncollinear magnetic configurations in the Fe layer as the lowest-energy states, which are related to the magnetic instability towards noncollinear solutions in bulk γ -Fe.

  19. Indirect exchange interaction in Rashba-spin-orbit-coupled graphene nanoflakes

    NASA Astrophysics Data System (ADS)

    Nikoofard, Hossein; Semiromi, Ebrahim Heidari

    2016-10-01

    We study the indirect exchange interaction, named Ruderman-Kittel-Kasuya-Yosida (RKKY) coupling, between localized magnetic impurities in graphene nanoflakes with zig-zag edges in the presence of the Rashba spin-orbit interaction (RSOI). We calculate the isotropic and anisotropic RKKY amplitudes by utilizing the tight-binding (TB) model. The RSOI, as a gate tunable variable, is responsible for changes of the RKKY amplitude. We conclude that there is not any switching of the magnetic order (from ferro- to antiferro-magnetic and vice versa) in such a system through the RSOI. The dependence of the RKKY amplitude on the positions of the magnetic impurities and the size of the system is studied. The symmetry breaking, which can occur due to the Rashba interaction, leads to spatial anisotropy in the RKKY amplitude and manifests as collinear and noncollinear terms. Our results show the possibility of control and manipulation of spin correlations in carbon spin-based nanodevices.

  20. Neutral Higgs Boson Pair-Production and Trilinear Self-Couplings in the Mssm at Ilc and Clic Energies

    NASA Astrophysics Data System (ADS)

    Gutiérrez-Rodríguez, A.; Hernández-Ruíz, M. A.; Sampayo, O. A.

    We study pair-production as well as the triple self-couplings of the neutral Higgs bosons of the Minimal Supersymmetric Standard Model (MSSM) at the future International Linear e+e- Collider (ILC) and Compact Linear Collider (CLIC). The analysis is based on the reactions e+e--> b bar b hih_i, t bar t hih_i with hi = h, H, A. We evaluate the total cross-section for both bbar bhih_i, tbar thih_i and calculate the total number of events considering the complete set of Feynman diagrams at tree-level. We vary the triple couplings κλhhh, κλHhh, κλhAA, κλHAA, κλhHH and κλHHH within the range κ = -1 and +2. The numerical computation is done for the energies expected at the ILC with a center-of-mass energy 500, 1000, 1600 GeV and a luminosity 1000 fb-1. The channels e+e--> b bar b hih_i and e+e--> t bar t hih_i are also discussed to a center-of-mass energy of 3 TeV and luminosities of 1000 fb-1 and 5000 fb-1.

  1. Controlled Under Pressure: Understanding Spin Orbit Coupling and Exchange Anisotropy in Organic Magnets

    NASA Astrophysics Data System (ADS)

    Hill, Stephen

    2015-03-01

    The application of high pressure in the study of molecule-based materials has gained considerable interest, in part due to their high compressibilities, but also because the relevant electronic/magnetic degrees of freedom are often very sensitive to pressure. For example, small changes in the coordination environment around a magnetic transition metal ion can produce quite dramatic variations in both the on-site spin-orbit anisotropy as well as the exchange interactions between such ions when assembled into clusters or 3D networks. This has spurred the development of sophisticated spectroscopic tools that can be integrated with high-pressure instrumentation. The study of magnetic structure/property relations requires not only precise crystallographic data, but also detailed spectroscopic information concerning the unpaired electrons that give rise to the magnetic properties. This invited talk will begin with a brief description of the development and application of methods enabling EPR studies of oriented single-crystal samples subjected to hydrostatic pressures of up to 3.5 GPa. After an introductory example, the remainder of the talk will focus on a family of heavy atom organic radical ferromagnets (containing S and Se heteroatoms) that hold records for both the highest transition temperature and coercivity (for organic magnets). The latter is the result of an unexpectedly high magnetic anisotropy, attributable to spin-orbit-mediated exchange (hopping) processes., Ferromagnetic resonance (FMR) measurements reveal a continuous increase in the magnetic anisotropy with increasing pressure in the all Se compound, in excellent agreement with ab initio calculations based on the known pressure-dependence of its structure. The large value of anisotropic exchange terms in this heavy atom organic ferromagnet emphasizes the important role of spin-orbit coupling in a wide range of organics where this effect is usually considered to be small. This work was supported by the

  2. Ionosphere-exosphere coupling through charge exchange and momentum transfer in hydrogen-proton collisions

    NASA Technical Reports Server (NTRS)

    Hodges, R. R., Jr.; Breig, E. L.

    1991-01-01

    The implications of a traditional assumption of exospheric physics, that collisions of hydrogen atoms and protons preferentially result in charge exchange with negligible momentum transfer are examined. Initially adopted as a necessary convenience to accommodate limited computer resources in exosphere model calculations, this approximation results in a direct transformation of the proton velocity distribution into a hot component of neutral hydrogen. With expanding computational facilities, the need for the approximation has passed. As the first step toward its replacement with a realistic, quantum mechanical model of the H - H(+) collision process, differential and cumulative cross sections were calculated for quantum elastic scattering of indistinguishable nuclei for a fine grid of encounter energies and scattering angles. These data are used to study the nature of ionosphere-exosphere coupling through H - H(+) collisions, and to demonstrate that the distribution of velocities of scattered H produced in the traditional exospheric charge exchange approximation, as well as that arising from an alternative, fluid dynamic approach, leads to unacceptable abundances of coronal atoms in long-term, highly elliptic trajectories.

  3. Role of interface coupling inhomogeneity in domain evolution in exchange bias

    PubMed Central

    Benassi, Andrea; Marioni, Miguel A.; Passerone, Daniele; Hug, Hans J.

    2014-01-01

    Models of exchange-bias in thin films have been able to describe various aspects of this technologically relevant effect. Through appropriate choices of free parameters the modelled hysteresis loops adequately match experiment, and typical domain structures can be simulated. However, the use of these parameters, notably the coupling strength between the systems' ferromagnetic (F) and antiferromagnetic (AF) layers, obscures conclusions about their influence on the magnetization reversal processes. Here we develop a 2D phase-field model of the magnetization process in exchange-biased CoO/(Co/Pt)×n that incorporates the 10 nm-resolved measured local biasing characteristics of the antiferromagnet. Just three interrelated parameters set to measured physical quantities of the ferromagnet and the measured density of uncompensated spins thus suffice to match the experiment in microscopic and macroscopic detail. We use the model to study changes in bias and coercivity caused by different distributions of pinned uncompensated spins of the antiferromagnet, in application-relevant situations where domain wall motion dominates the ferromagnetic reversal. We show the excess coercivity can arise solely from inhomogeneity in the density of biasing- and anti-biasing pinned uncompensated spins in the antiferromagnet. Counter to conventional wisdom, irreversible processes in the latter are not essential. PMID:24676050

  4. Coupling groundwater modeling and biological indicators for identifying river/aquifer exchanges.

    PubMed

    Graillot, Didier; Paran, Frédéric; Bornette, Gudrun; Marmonier, Pierre; Piscart, Christophe; Cadilhac, Laurent

    2014-01-01

    Future climate changes and the resulting modifications in anthropogenic activities will alter the interactions between rivers and groundwater. The quantification of these hydraulic interactions is absolutely necessary for achieving sustainable water use and requires accurate analytical methodologies. This report proposes an interdisciplinary approach to the quantitative and qualitative characterization of hydraulic interactions between rivers and shallow aquifers, wherein it outlines the advantages of coupling groundwater modeling with biological markers. As a first step, we built independent diagnostic maps of hydrological exchanges at the sector scale on the basis of hydrogeological modeling and biological indicators. In a second step, these maps were compared to provide a quantitative and qualitative understanding of exchanges between groundwater and surface water. This comparison significantly improved the calibration of groundwater models through a better assessment of boundary zones. Our approach enabled us to identify the conditions under which it could be possible to use biological indicators instead of a large set of piezometric measures. The integration of such combined tools in a future decision support system will assist governmental authorities in proposing appropriate long-term water policies for the preservation of groundwater resources, such as for supplying potable water and/or mitigating pollution risks.

  5. Magnetization reversal mechanism in perpendicular exchange-coupled Fe/L10-FePt bilayers

    NASA Astrophysics Data System (ADS)

    Varvaro, G.; Albertini, F.; Agostinelli, E.; Casoli, F.; Fiorani, D.; Laureti, S.; Lupo, P.; Ranzieri, P.; Astinchap, B.; Testa, A. M.

    2012-07-01

    The magnetization reversal mechanism in perpendicular soft/hard Fe/FePt exchange-coupled bilayers has been investigated as a function of the soft layer thickness (tFe = 2, 3.5, 5 nm) combining magnetization loops at variable angle, magnetic domain analysis by magnetic force microscopy and numerical micromagnetic simulations. The analytical model proposed in the literature can properly account for some features of the reversal mechanism, such as positive nucleation fields and the reduction of the perpendicular coercive field and remanence by increasing the soft layer thickness, but cannot satisfactorily describe the magnetization process of real systems. We showed that for a thickness of the soft layer exceeding the FePt exchange length (˜2 nm), numerical micromagnetic calculations are needed to reproduce experimental observations. Indeed, just above the coercive field, the magnetization reversal does not proceed in single step switching, as predicted by the analytical model, but according to a more complex process: evolution of nucleated magnetic domains whose magnetization is approximately along the surface normal in the hard layer and slightly out of the film plane in the soft layer, followed by rotation of Fe moments along the field direction.

  6. Influence of the Fe-Co ratio on the exchange coupling in TbFeCo/[Co/Pt] heterostructures

    NASA Astrophysics Data System (ADS)

    Hebler, B.; Böttger, S.; Nissen, D.; Abrudan, R.; Radu, F.; Albrecht, M.

    2016-05-01

    We report on a systematic study of exchange coupled heterostructures, consisting of ferromagnetic [Co/Pt] multilayers and ferrimagnetic (FI) T bxF e100 -x -yC oy (20 nm) alloy thin films with varying composition exhibiting strong perpendicular magnetic anisotropy. In particular, the impact of the Tb content and ratio of Fe and Co of the amorphous FI alloy on the exchange interaction at the interface was investigated. In this paper, the magnetic properties of single ternary TbFeCo thin films were analyzed in a broad composition range and compared to coupled TbFeCo/[Co/Pt] heterostructures. While a rather linear dependence of the exchange coupling strength was observed for Fe/Co-dominated ferrimagnets with increasing amount of Co, a nonlinear behavior is observed for Tb-dominated alloys. The latter behavior is governed by the variation of the exchange stiffness of the ferrimagnet. Additionally, by using element-specific x-ray magnetic circular dichroism measurements, the thickness of the interface domain wall (IDW) in the ferrimagnet, which is formed during the reversal of the ferromagnet, can be extracted. An inverse correlation between the IDW thickness and the exchange coupling strength at the interface was deduced.

  7. Magnetoresistance and planar Hall effects in submicron exchange-coupled NiO/Fe19Ni81 wires

    NASA Astrophysics Data System (ADS)

    Nemoto, A.; Otani, Y.; Kim, S. G.; Fukamichi, K.; Kitakami, O.; Shimada, Y.

    1999-06-01

    Magnetization reversal processes of submicron NiO/Fe19Ni81 exchange-coupled Hall cross with a variable width in the range from 0.2 to 0.4 μm were studied by the magnetoresistivity and the planar Hall effect measurements. The magnetization reversal was found to take place via a coherent rotation in the Hall cross, suggesting that the size of the antiferromagnetic domain is regulated by the wire width. The magnitude of the exchange coupling field Hex varied in proportion to the inverse wire width.

  8. Fast computation of close-coupling exchange integrals using polynomials in a tree representation

    NASA Astrophysics Data System (ADS)

    Wallerberger, Markus; Igenbergs, Katharina; Schweinzer, Josef; Aumayr, Friedrich

    2011-03-01

    The semi-classical atomic-orbital close-coupling method is a well-known approach for the calculation of cross sections in ion-atom collisions. It strongly relies on the fast and stable computation of exchange integrals. We present an upgrade to earlier implementations of the Fourier-transform method. For this purpose, we implement an extensive library for symbolic storage of polynomials, relying on sophisticated tree structures to allow fast manipulation and numerically stable evaluation. Using this library, we considerably speed up creation and computation of exchange integrals. This enables us to compute cross sections for more complex collision systems. Program summaryProgram title: TXINT Catalogue identifier: AEHS_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHS_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 12 332 No. of bytes in distributed program, including test data, etc.: 157 086 Distribution format: tar.gz Programming language: Fortran 95 Computer: All with a Fortran 95 compiler Operating system: All with a Fortran 95 compiler RAM: Depends heavily on input, usually less than 100 MiB Classification: 16.10 Nature of problem: Analytical calculation of one- and two-center exchange matrix elements for the close-coupling method in the impact parameter model. Solution method: Similar to the code of Hansen and Dubois [1], we use the Fourier-transform method suggested by Shakeshaft [2] to compute the integrals. However, we heavily speed up the calculation using a library for symbolic manipulation of polynomials. Restrictions: We restrict ourselves to a defined collision system in the impact parameter model. Unusual features: A library for symbolic manipulation of polynomials, where polynomials are stored in a space-saving left-child right

  9. Effect of hydrogen on the interlayer exchange coupling in Fe/V superlattices

    SciTech Connect

    Ostanin, S.; Uzdin, V. M.; Demangeat, C.; Wills, J. M.; Alouani, M.; Dreysse, H.

    2000-02-15

    Electronic and magnetic structures of Fe/V superlattices with and without hydrogen in the vanadium spacer are investigated using a relativistic full-potential linear muffin-tin orbital method. We obtained short-range induced spin polarization in V as well as reduced Fe polarization at the Fe/V interface. The value of the magnetic moment induced on the vanadium atoms depends strongly on the distortion caused by the lattice mismatch and hydrogen loading whereas the total moment of the Fe and V interface layers remains almost unchanged. Hydrogenation of the V spacer leads to the decrease of the interface magnetic moment on the V atoms and to a reduction of the density of states (DOS) at the Fermi level. A low DOS could be one of the reasons for the experimental increase of the resistivity of the samples under hydrogen loading and leads to the disappearance of the antiferromagnetic exchange coupling in the Fe/(VH) superlattices for large hydrogen concentration. Doping the V film by a gold monolayer increases the DOS at the Fermi level and could recover the antiferromagnetic coupling. (c) 2000 The American Physical Society.

  10. Exchange coupling between ferromagnetic and antiferromagnetic layers via Ru and application for a linear magnetic field sensor

    NASA Astrophysics Data System (ADS)

    Wang, Dexin; Daughton, Jim; Nordman, Cathy; Eames, Pete; Fink, Jon

    2006-04-01

    Exchange coupling is observed in a trilayer structure of ferromagnet-Ru-antiferromagnet and the coupling strength is found to be a function of the thickness of the Ru spacer layer. This is the first observation for such a trilayer structure and may help to shed light on the illusive mechanism of exchange coupling in these systems. This unique coupling is used to bias the sense layer in a magnetic tunnel junction structure so that the magnetization orientations of the sense layer and the pinned layer can be independently controlled. Sensor devices are fabricated with a bipolar output, a medium sensitivity, and a wide field range. The results show that this biasing scheme is well suited for magnetic tunnel junctions used in magnetic field sensors.

  11. Spin polarization transfer by the radical pair mechanism.

    PubMed

    Zarea, Mehdi; 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, 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.

  12. Spin polarization transfer by the radical pair mechanism

    SciTech Connect

    Zarea, Mehdi 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, 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.

  13. The tolerance to exchanges of the Watson Crick base pair in the hammerhead ribozyme core is determined by surrounding elements.

    PubMed

    Przybilski, Rita; Hammann, Christian

    2007-10-01

    Tertiary interacting elements are important features of functional RNA molecules, for example, in all small nucleolytic ribozymes. The recent crystal structure of a tertiary stabilized type I hammerhead ribozyme revealed a conventional Watson-Crick base pair in the catalytic core, formed between nucleotides C3 and G8. We show that any Watson-Crick base pair between these positions retains cleavage competence in two type III ribozymes. In the Arabidopsis thaliana sequence, only moderate differences in cleavage rates are observed for the different base pairs, while the peach latent mosaic viroid (PLMVd) ribozyme exhibits a preference for a pyrimidine at position 3 and a purine at position 8. To understand these differences, we created a series of chimeric ribozymes in which we swapped sequence elements that surround the catalytic core. The kinetic characterization of the resulting ribozymes revealed that the tertiary interacting loop sequences of the PLMVd ribozyme are sufficient to induce the preference for Y3-R8 base pairs in the A. thaliana hammerhead ribozyme. In contrast to this, only when the entire stem-loops I and II of the A. thaliana sequences are grafted on the PLMVd ribozyme is any Watson-Crick base pair similarly tolerated. The data provide evidence for a complex interplay of secondary and tertiary structure elements that lead, mediated by long-range effects, to an individual modulation of the local structure in the catalytic core of different hammerhead ribozymes.

  14. Pulsed electron spin nutation spectroscopy for weakly exchange-coupled multi-spin molecular systems with nuclear hyperfine couplings: a general approach to bi- and triradicals and determination of their spin dipolar and exchange interactions

    NASA Astrophysics Data System (ADS)

    Ayabe, Kazuki; Sato, Kazunobu; Nakazawa, Shigeaki; Nishida, Shinsuke; Sugisaki, Kenji; Ise, Tomoaki; Morita, Yasushi; Toyota, Kazuo; Shiomi, Daisuke; Kitagawa, Masahiro; Suzuki, Shuichi; Okada, Keiji; Takui, Takeji

    2013-10-01

    Weakly exchange-coupled biradicals have attracted much attention in terms of their dynamic nuclear polarisation application in NMR spectroscopy for biological systems or the use of synthetic electron-spin qubits in quantum information processing/quantum-computing technology. Analogues multi-partite molecular systems are important in entering a new phase of the relevant fields. Many stable organic biradicals known so far have nitrogen nuclei at their electron spin sites, where singly occupied molecular orbitals are dominating and large hyperfine couplings occur. A salient feature of such weakly exchange-coupled molecular systems in terms of electronic spin structures is underlain by small zero-field splitting (ZFS) parameters comparable with nuclear hyperfine and/or exchange interactions. Pulse-based electron spin nutation (ESN) spectroscopy of weakly exchange-coupled biradicals, applicable to oriented or non-oriented media, has proven to be a useful and facile approach to the determination of ZFS parameters, which reflect relatively short distances between unpaired electron spins. In the present study, we first treat two-dimensional single-crystal ESN spectroscopy (Q-band) of a 15N-labelled weakly exchange-coupled biradical, showing the nuclear hyperfine effects on the ESN phenomena from both the experimental and theoretical side. ESN spectroscopy is transition moment spectroscopy, in which the nutation frequency as a function of the microwave irradiation strength ω1 (angular frequency) for any cases of weakly exchange-coupled systems can be treated. The results provide a testing ground for the simplified but general approach to the ESN analysis. In this study, we have invoked single-crystal electron-electron double resonance measurements on a typical biradical well incorporated in a diamagnetic host lattice and checked the accuracy of our ESN analysis for the spin dipolar tensor and exchange interaction. Next, we extend the general approach to analogues multi

  15. γδTCR immunoglobulin constant region domain exchange in human αβTCRs improves TCR pairing without altering TCR gene-modified T cell function.

    PubMed

    Tao, Changli; Shao, Hongwei; Zhang, Wenfeng; Bo, Huaben; Wu, Fenglin; Shen, Han; Huang, Shulin

    2017-02-15

    The adoptive genetic transfer of T cell receptors (TCRs) has been shown to be overall feasible and offer clinical potential as a treatment for different types of cancer. However, this promising clinical approach is limited by the serious potential consequence that exogenous TCR mispairing with endogenous TCR chains may lead to the risk of self-reactivity. In the present study, domain‑exchange and three‑dimensional modeling strategies were used to create a set of chimeric TCR variants, which were used to exchange the partial or complete constant region of αβTCR with corresponding γδTCR domains. The expression, assembly and function of the chimeric TCR variants were examined in Jurkat T cells and peripheral mononuclear blood cells (PBMCs). Genetically‑encoded chimeras were fused with a pair of fluorescent proteins (ECFP/EYFP) to monitor expression and the pairing between chimeric TCRα chains and TCRβ chains. The fluorescence energy transfer based on confocal laser scanning microscopy showed that the introduction of γδTCR constant sequences into the αβTCR did not result in a global reduction of mispairing with endogenous TCR. However, the TCR harboring the immunoglobulin‑like domain of the γδTCR constant region (i.e., TCR∆IgC), showed a higher expression and preferential pairing, compared with wild‑type (wt)TCR. The function analysis showed that TCR∆IgC exhibited the same levels of interferon-γ production and cytotoxic activity, compared with wtTCR. Furthermore, these modified TCR-transduced T cells retained the classic human leukocyte antigen restriction of the original TCR. The other two chimeric TCRs, had either exchange of the cp+tm+ic domain or exchange of the whole C domain (Fig. 1). Ultimately, exchange of these domains demonstrated defective function in the transduced T cells. Taken together, these findings may provide further understanding of the γδTCR constant domain with implications for the improvement of TCR gene transfer

  16. Ion-pair chromatography coupled to inductively coupled plasma-mass spectrometry (IPC-ICP-MS) as a method for thiomolybdate speciation in natural waters.

    PubMed

    Lohmayer, Regina; Reithmaier, Gloria Maria Susanne; Bura-Nakić, Elvira; Planer-Friedrich, Britta

    2015-03-17

    Molybdenum precipitates preferentially under reducing conditions; therefore, its occurrence in sediment records is used as an indicator of paleoredox conditions. Although thiomolybdates (MoO4-xSx(2-) with x = 1-4) supposedly are necessary intermediates in the process of molybdenum precipitation under anoxic conditions, there is no information about their abundance in natural environments, because of a lack of element-specific methods with sufficiently low detection limits. Here, we optimized ion-pair chromatographic separation for coupling to an inductively coupled plasma-mass spectrometry detector (IPC-ICP-MS). 2-Propanol (10%-25% gradient) replaced the previously used acetonitrile (25%-75%) as the solvent, to reduce the carbon load into the plasma. In synthetic solutions, formation of thiomolybdates was found to occur spontaneously in the presence of excess sulfide and the degree of thiolation was highest at pH 7. Excess hydroxyl led to a transformation of thiomolybdates to molybdate. Under acidic to neutral conditions, precipitation of molybdenum and hydrolysis of tetrathiomolybdate were observed. Flash-freezing was found to be suitable to stabilize tetrathiomolybdate, with <4% transformation over more than two months. High ionic strengths matrices (>2 mM) negatively affected the detection of molybdate, which eluted mainly in the dead volume, but had no negative effect on higher thiolated molybdates. Detection limits were ∼10 nM. With the newly developed IPC-ICP-MS method, thiomolybdates were found to form spontaneously in euxinic marine waters after adding a molybdate spike and occur naturally in sulfidic geothermal waters.

  17. Towards quantifying the role of exact exchange in the prediction hydrogen bond spin-spin coupling constants involving fluorine

    NASA Astrophysics Data System (ADS)

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

    2016-08-01

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

  18. Ex situ synthesis of magnetically exchange coupled SrFe12O19/Fe-Co composites

    NASA Astrophysics Data System (ADS)

    Xu, Xia; Hong, Yang-Ki; Park, Jihoon; Lee, Woncheol; Lane, Alan M.

    2016-05-01

    Magnetically exchange coupled SrFe12O19/Fe-Co composites with different mass percentage of Fe-Co were synthesized through an ex situ process. The morphology, magnetic properties, and crystallization of SrFe12O19/Fe-Co composites were investigated. Lower mass percentage of Fe-Co presented an even distribution of Fe-Co nanoparticles on the surface of SrFe12O19, and effective magnetic exchange coupling between Fe-Co and SrFe12O19. Higher mass percentage of Fe-Co leads to an agglomeration of Fe-Co nanoparticles on SrFe12O19 surface, and a weak magnetic exchange coupling between Fe-Co and SrFe12O19. This ex situ process proposed a new method to synthesize magnetically exchange coupled SrFe12O19/Fe-Co core/shell composites with precise control of the magnetic properties. This method can also be potentially used for other hard/soft magnetic composite synthesis.

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

    SciTech Connect

    Xu, Xia; Hong, Yang-Ki; Park, Jihoon; Lee, Woncheol; Lane, Alan M.; Cui, Jun

    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 the 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.

  20. Effect of lattice deformation on exchange coupling constants in Cr{sub 2}O{sub 3}

    SciTech Connect

    Kota, Yohei; Imamura, Hiroshi; Sasaki, Munetaka

    2014-05-07

    We studied lattice deformation effect on exchange interaction in the corundum-type Cr{sub 2}O{sub 3} theoretically. First-principles electronic structure calculations were performed to evaluate the total energy and exchange coupling constants of Cr{sub 2}O{sub 3} under lattice deformation. We found that a few percent elastic deformation is expected via misfit strain and that the first- and second-nearest neighbor exchange coupling constants of Cr{sub 2}O{sub 3} strongly depend on the lattice deformation. These results imply a possibility for improving the thermal stability of Cr{sub 2}O{sub 3} based magnetoelectric devices by lattice deformation.

  1. Exchange coupling in P(VDF-TrFE) copolymer based all-organic composites with giant electrostriction.

    PubMed

    Li, JiangYu

    2003-05-30

    In this Letter, we discuss the dramatically enhanced electrostriction and dielectric constant in an all-organic composite consisting of polyvinylidene fluoride trifluoroethylene [P(VDF-TrFE)] copolymer matrix and copper-phthalocyanine (CuPc) particles, which could not be explained by traditional composite theory. Using a Landau-type potential energy combined with energy minimization, we demonstrate that the dramatic property enhancement is due to the exchange coupling between the dielectrically hard P(VDF-TrFE) and dielectrically soft CuPc, which becomes dominant when the heterogeneity size of the composite is comparable to the exchange length. The exchange coupling is a very effective mechanism for the enhancement of functional properties in ferroelectric and dielectric systems, and its variation with various material parameters is demonstrated and discussed.

  2. Cell-to-cell coupling in engineered pairs of rat ventricular cardiomyocytes: relation between Cx43 immunofluorescence and intercellular electrical conductance

    PubMed Central

    McCain, Megan L.; Desplantez, Thomas; Geisse, Nicholas A.; Rothen-Rutishauser, Barbara; Oberer, Helene; Parker, Kevin Kit

    2012-01-01

    Gap junctions are composed of connexin (Cx) proteins, which mediate intercellular communication. Cx43 is the dominant Cx in ventricular myocardium, and Cx45 is present in trace amounts. Cx43 immunosignal has been associated with cell-to-cell coupling and electrical propagation, but no studies have directly correlated Cx43 immunosignal to electrical cell-to-cell conductance, gj, in ventricular cardiomyocyte pairs. To assess the correlation between Cx43 immunosignal and gj, we developed a method to determine both parameters from the same cell pair. Neonatal rat ventricular cardiomyocytes were seeded on micropatterned islands of fibronectin. This allowed formation of cell pairs with reproducible shapes and facilitated tracking of cell pair locations. Moreover, cell spreading was limited by the fibronectin pattern, which allowed us to increase cell height by reducing the surface area of the pattern. Whole cell dual voltage clamp was used to record gj of cell pairs after 3–5 days in culture. Fixation of cell pairs before removal of patch electrodes enabled preservation of cell morphology and offline identification of patched pairs. Subsequently, pairs were immunostained, and the volume of junctional Cx43 was quantified using confocal microscopy, image deconvolution, and three-dimensional reconstruction. Our results show a linear correlation between gj and Cx43 immunosignal within a range of 8–50 nS. PMID:22081700

  3. 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.

  4. Scrutinizing the double superconducting gaps and strong coupling pairing in (Li1−xFex)OHFeSe

    PubMed Central

    Du, Zengyi; Yang, Xiong; Lin, Hai; Fang, Delong; Du, Guan; Xing, Jie; Yang, Huan; Zhu, Xiyu; Wen, Hai-Hu

    2016-01-01

    In the field of iron-based superconductors, one of the frontier studies is about the pairing mechanism. The recently discovered (Li1−xFex)OHFeSe superconductor with the transition temperature of about 40 K provides a good platform to check the origin of double superconducting gaps and high transition temperature in the monolayer FeSe thin film. Here we report a scanning tunnelling spectroscopy study on the (Li1−xFex)OHFeSe single crystals. The tunnelling spectrum mimics that of the monolayer FeSe thin film and shows double gaps at about 14.3 and 8.6 meV. Further analysis based on the quasiparticle interference allows us to rule out the d-wave gap, and for the first time assign the larger (smaller) gap to the outer (inner) Fermi pockets (after folding) associating with the dxy (dxz/dyz) orbitals, respectively. The gap ratio amounts to 8.7, which demonstrates the strong coupling mechanism in the present superconducting system. PMID:26822281

  5. Mechanism of Olefin Asymmetric Hydrogenation Catalyzed by Iridium Phosphino-Oxazoline: A Pair Natural Orbital Coupled Cluster Study.

    PubMed

    Sparta, Manuel; Riplinger, Christoph; Neese, Frank

    2014-03-11

    Since the development of chiral phosphino-oxazoline iridium catalysts, which hydrogenate unfunctionalized alkenes enantioselectively, the asymmetric hydrogenation of prochiral olefins has become important in the production of chiral compounds. For the last 10 years, details of the mechanism, including formal oxidation state assignment of the metal center and the nature of intermediates and transition states have been debated. Various contributions have been given from a theoretical point of view, but due to the size of the structures, these have been forced to rely on density functional theory (DFT) methods. In our investigation of the catalytic cycle, we employ both DFT and a correlated ab initio method, namely, the newly implemented domain-based local pair natural orbital coupled-cluster theory with single and double excitations and the inclusion of perturbative triples correction (DLPNO-CCSD(T)). Our results show that the most likely active paths involve the formation of an intermediate Ir(V) species. Furthermore, we have been able to predict the absolute configuration of the major products, and where comparison to experiment is possible, the results of our calculations agree with the enantiomeric excess obtained from hydrogenating five prochiral substrates. This work also shows that it is now possible to study catalytic reactions with untruncated models (having up to 88 atoms) at the CCSD(T) level of theory.

  6. Detection of the dynamic magnetic behavior of the antiferromagnet in exchange-coupled NiFe/IrMn bilayers.

    PubMed

    Spizzo, F; Tamisari, M; Bonfiglioli, E; Del Bianco, L

    2013-09-25

    The magnetothermal behavior of antiferromagnetic IrMn layers of different thickness (3, 6, 10 nm) has been studied by exploiting the exchange coupling with a ferromagnetic 5 nm-thick NiFe layer. A procedure has been devised for the measurement of the magnetization of the NiFe/IrMn bilayers as a function of temperature and time at different values of an external magnetic field, Hinv, antiparallel to the unidirectional exchange anisotropy. This analysis allows one to probe the effective distribution of anisotropy energy barriers of the antiferromagnetic phase, as sensed by the ferromagnetic layer. Two magnetic regimes have been distinguished. At temperature T < 100 K, the interfacial IrMn spins are frozen in a glassy state and are collectively involved in the exchange coupling with the NiFe spins. At T ∼ 100 K the collective state breaks up; thus, above this temperature, only the interfacial IrMn spins which are tightly polarized by the IrMn nanograins, forming the bulk of the layer, are effectively involved in the exchange coupling mechanism. Due to that, for T > 100 K the exchange coupling is ruled by the anisotropy energy barriers of the bulk IrMn nanograins, namely by the layer thickness. The thermal evolution of the exchange field and of the coercivity in the three samples is coherently explained in the framework of this description of the dynamic magnetic behavior of the IrMn phase.

  7. Selenium speciation in dill (Anethum graveolens L.) by ion pairing reversed phase and cation exchange HPLC with ICP-MS detection.

    PubMed

    Cankur, Oktay; Yathavakilla, Santha K V; Caruso, Joseph A

    2006-11-15

    In the present work, speciation of selenium in dill (Anethum graveolens L.), supplemented with sodium selenite during its growth, was performed using ion pairing reversed phase and cation exchange chromatography. Heptafluorobutyric acid (HFBA) was used as the ion-pairing agent in reversed phase chromatography. In cation exchange chromatography, two different gradient programs were employed for the identification of selenospecies using pyridinium formate as the mobile phase. Low molecular weight selenocompounds were extracted from root, stem and dill leaf with 0.1M HCl. Enzymatic digestion was used for the extraction of selenospecies related to high molecular weight compounds. The chromatograms obtained from different parts of the plant revealed major differences in the type of selenospecies as well as their concentrations. The major selenospecies found in different parts of the plant is Se-methyl-selenocysteine (MeSeCys). Another major Se species identified is Se-methyl-selenomethionine (MeSeMet), which has the highest relative concentration in the root indicating possible Se volatilization from that part of the plant. Selenomethionine (SeMet) is present in minor quantities in all parts of the plant.

  8. Calculation of vibronic couplings for phenoxyl/phenol and benzyl/toluene self-exchange reactions: implications for proton-coupled electron transfer mechanisms.

    PubMed

    Skone, Jonathan H; Soudackov, Alexander V; Hammes-Schiffer, Sharon

    2006-12-27

    The vibronic couplings for the phenoxyl/phenol and the benzyl/toluene self-exchange reactions are calculated with a semiclassical approach, in which all electrons and the transferring hydrogen nucleus are treated quantum mechanically. In this formulation, the vibronic coupling is the Hamiltonian matrix element between the reactant and product mixed electronic-proton vibrational wavefunctions. The magnitude of the vibronic coupling and its dependence on the proton donor-acceptor distance can significantly impact the rates and kinetic isotope effects, as well as the temperature dependences, of proton-coupled electron transfer reactions. Both of these self-exchange reactions are vibronically nonadiabatic with respect to a solvent environment at room temperature, but the proton tunneling is electronically nonadiabatic for the phenoxyl/phenol reaction and electronically adiabatic for the benzyl/toluene reaction. For the phenoxyl/phenol system, the electrons are unable to rearrange fast enough to follow the proton motion on the electronically adiabatic ground state, and the excited electronic state is involved in the reaction. For the benzyl/toluene system, the electrons can respond virtually instantaneously to the proton motion, and the proton moves on the electronically adiabatic ground state. For both systems, the vibronic coupling decreases exponentially with the proton donor-acceptor distance for the range of distances studied. When the transferring hydrogen is replaced with deuterium, the magnitude of the vibronic coupling decreases and the exponential decay with distance becomes faster. Previous studies designated the phenoxyl/phenol reaction as proton-coupled electron transfer and the benzyl/toluene reaction as hydrogen atom transfer. In addition to providing insights into the fundamental physical differences between these two types of reactions, the present analysis provides a new diagnostic for differentiating between the conventionally defined hydrogen atom

  9. Note: Magnetic targeting for enhancement of the activation efficiency of G protein-coupled receptor with a two-pair coil system.

    PubMed

    Cao, Quanliang; Han, Xiaotao; Chun, Lei; Liu, Jianfeng; Li, Liang

    2016-01-01

    Insufficient contact of drug with target cells is a primary reason for limited efficiency of G protein-coupled receptor activation. To overcome this limitation, a simple approach based on magnetic targeting for enhancing drug delivery towards the cell surfaces using magnetic nanoparticles and a two-pair coil system consisting of Helmholtz and Maxwell coils was reported. As a proof of the concept, comparative experiments on G protein-coupled receptor activation process were carried out and results show that the efficiency of G protein-coupled receptor activation can be increased about 6 times in the experiments with the aid of the proposed magnetic targeting system.

  10. Interlayer exchange coupling dependence of thermal stability parameters in synthetic antiferromagnetic free layers

    NASA Astrophysics Data System (ADS)

    Saito, Y.; Sugiyama, H.; Inokuchi, T.; Inomata, K.

    2006-08-01

    We conducted a detailed comparative study of thermal stability properties over a thermal excitation of switching of the free layer in a magnetic tunnel junction (MTJ) with Ni 81Fe 19, Co 90Fe 10, and synthetic antiferromagnetic (Syn-AF) free layers with several strengths of interlayer exchange coupling ( JEX). The thermal stability properties were investigated using the junction magnetoresistance of current-perpendicular MTJ devices with a word line as probes. The observed sweep-rate-dependent coercivities were analyzed using the Sharrock formula. The results confirmed strong JEX dependence on thermal stability parameters (KV/kT) in Syn-AF free layers. The values of KV/kT for MTJs with Syn-AF free layers decreased with a decrease in the strength of JEX, and the increase in the effective volume of the Syn-AF free layer disappeared at J⩽0.52 erg/cm. The Syn-AF free layer with JEX>0.52 erg/cm 2 is relevant for high-density spin electronic nanodevices with a low aspect ratio.

  11. Recovery and nonrecovery of the untrained state in an exchange-coupled system

    NASA Astrophysics Data System (ADS)

    Jutimoosik, Jaru; Yimnirun, Rattikorn; Setzer, Annette; Esquinazi, Pablo; Stahn, Jochen; Paul, Amitesh

    2015-06-01

    We report depth sensitive investigations of the magnetic interaction between exchange-coupled stacked CoO and ferromagnetic Co bilayers (separated by thick Au layers) as we explore the degree of recovery of the untrained state after the first two field cycles. Such a recovery is expected by field cycling a reorientation field (HRE) along a direction (ΩRE) away from the initial field cooling direction. Measurements as a function of ΩRE and the strength of HRE (along each direction) map the influence of ΩRE on the reversal mechanism in the layers and thereby the degree of recovery. Our results are consistent with the earlier observations in similar systems that was realized with ΩRE=90∘ . We ascribe these partial and/or significant recoveries to the unchanged sense of rotation after initial field cooling of the ferromagnetic magnetization upon each field cycling. Furthermore, in our system, we find that this recovery can be regulated by choosing various other HRE and ΩRE values without changing the rotational sense. The best recipe for recovery is identified for ΩRE=45∘ , that can be achieved partially with HRE=3.0 kOe and remain significant even with HRE=10.0 kOe. In this study we not only understand the fundamental mechanism in the recovery of training, but also instigate its technological prospects by lifting the directional restrictions of the reorientation field.

  12. Shaping nanoscale magnetic domain memory in exchange-coupled ferromagnets by field cooling

    DOE PAGES

    Chesnel, Karine; Safsten, Alex; Rytting, Matthew; ...

    2016-06-01

    The advance of magnetic nanotechnologies relies on detailed understanding of nanoscale magnetic mechanisms in materials. Magnetic domain memory (MDM), that is, the tendency for magnetic domains to repeat the same pattern during field cycling, is important for magnetic recording technologies. Here we demonstrate MDM in [Co/Pd]/IrMn films, using coherent X-ray scattering. Under illumination, the magnetic domains in [Co/Pd] produce a speckle pattern, a unique fingerprint of their nanoscale configuration. We measure MDM by cross-correlating speckle patterns throughout magnetization processes. When cooled below its blocking temperature, the film exhibits up to 100% MDM, induced by exchange-coupling with the underlying IrMn layer.more » The degree of MDM drastically depends on cooling conditions. If the film is cooled under moderate fields, MDM is high throughout the entire magnetization loop. Lastly, if the film is cooled under nearly saturating field, MDM vanishes, except at nucleation and saturation. Our findings show how to fully control the occurrence of MDM by field cooling.« less

  13. Online deuterium hydrogen exchange and protein digestion coupled with ion mobility spectrometry and tandem mass spectrometry.

    PubMed

    Donohoe, Gregory C; Arndt, James R; Valentine, Stephen J

    2015-05-19

    Online deuterium hydrogen exchange (DHX) and pepsin digestion (PD) is demonstrated using drift tube ion mobility spectrometry (DTIMS) coupled with linear ion trap (LTQ) mass spectrometry (MS) with electron transfer dissociation (ETD) capabilities. DHX of deuterated ubiquitin, followed by subsequent quenching and digestion, is performed within ∼60 s, yielding 100% peptide sequence coverage. The high reproducibility of the IMS separation allows spectral feature matching between two-dimensional IMS-MS datasets (undeuterated and deuterated) without the need for dataset alignment. Extracted ion drift time distributions (XIDTDs) of deuterated peptic peptides are mobility-matched to corresponding XIDTDs of undeuterated peptic peptides that were identified using collision-induced dissociation (CID). Matching XIDTDs allows a straightforward identification and deuterium retention evaluation for labeled peptides. Aside from the mobility separation, the ion trapping capabilities of the LTQ, combined with ETD, are demonstrated to provide single-residue resolution. Deuterium retention for the c- series ions across residues M(1)-L(15) and N(25)-R(42) are in good agreement with the known secondary structural elements within ubiquitin.

  14. Shaping nanoscale magnetic domain memory in exchange-coupled ferromagnets by field cooling

    PubMed Central

    Chesnel, Karine; Safsten, Alex; Rytting, Matthew; Fullerton, Eric E.

    2016-01-01

    The advance of magnetic nanotechnologies relies on detailed understanding of nanoscale magnetic mechanisms in materials. Magnetic domain memory (MDM), that is, the tendency for magnetic domains to repeat the same pattern during field cycling, is important for magnetic recording technologies. Here we demonstrate MDM in [Co/Pd]/IrMn films, using coherent X-ray scattering. Under illumination, the magnetic domains in [Co/Pd] produce a speckle pattern, a unique fingerprint of their nanoscale configuration. We measure MDM by cross-correlating speckle patterns throughout magnetization processes. When cooled below its blocking temperature, the film exhibits up to 100% MDM, induced by exchange-coupling with the underlying IrMn layer. The degree of MDM drastically depends on cooling conditions. If the film is cooled under moderate fields, MDM is high throughout the entire magnetization loop. If the film is cooled under nearly saturating field, MDM vanishes, except at nucleation and saturation. Our findings show how to fully control the occurrence of MDM by field cooling. PMID:27248368

  15. Characterisation of brewpub beer carbohydrates using high performance anion exchange chromatography coupled with pulsed amperometric detection.

    PubMed

    Arfelli, Giuseppe; Sartini, Elisa

    2014-01-01

    High performance anion exchange chromatography (HPAEC) coupled with pulsed amperometric detection (PAD) was optimised in order to quantify mannose, maltose, maltotriose, maltotetraose, maltopentaose, maltohexaose and maltoheptaose content of beer. The method allows the determination of above mentioned oligosaccharides, in a single chromatographic run, without any pre-treatment. Limit of detection and limit of quantification were suitable for beer. Accuracy and repeatability were good for the entire amount considered. Once optimised HPAEC PAD for the specific matrix, the second goal of this research was to verify the possibility to discriminate beers, depending on their style. The carbohydrates content of brewpub commercial beers was very variable, ranging from 19.3 to 1469mg/L (mannose), 34.5 to 2882mg/L (maltose), 141.9 to 20731mg/L (maltotriose), 168.5 to 7650mg/L (maltotetraose), 20.1 to 2537mg/L (maltopentaose), 22.9 to 3295mg/L (maltohexaose), 8.5 to 2492mg/L (maltoeptaose), even in the same style of beer. However, the carbohydrates content was useful, jointed with other compounds amount, to discriminate different styles of beer. As a matter of fact, principal component analysis put in evidence beer differences considering some fermentation conditions and colour.

  16. Shaping nanoscale magnetic domain memory in exchange-coupled ferromagnets by field cooling

    SciTech Connect

    Chesnel, Karine; Safsten, Alex; Rytting, Matthew; Fullerton, Eric E.

    2016-06-01

    The advance of magnetic nanotechnologies relies on detailed understanding of nanoscale magnetic mechanisms in materials. Magnetic domain memory (MDM), that is, the tendency for magnetic domains to repeat the same pattern during field cycling, is important for magnetic recording technologies. Here we demonstrate MDM in [Co/Pd]/IrMn films, using coherent X-ray scattering. Under illumination, the magnetic domains in [Co/Pd] produce a speckle pattern, a unique fingerprint of their nanoscale configuration. We measure MDM by cross-correlating speckle patterns throughout magnetization processes. When cooled below its blocking temperature, the film exhibits up to 100% MDM, induced by exchange-coupling with the underlying IrMn layer. The degree of MDM drastically depends on cooling conditions. If the film is cooled under moderate fields, MDM is high throughout the entire magnetization loop. Lastly, if the film is cooled under nearly saturating field, MDM vanishes, except at nucleation and saturation. Our findings show how to fully control the occurrence of MDM by field cooling.

  17. Micromagnetic finite element study for magnetic properties of nanocomposite exchange coupled Nd2Fe14B/α-Fe multilayer systems

    NASA Astrophysics Data System (ADS)

    Ryo, Hyok-Su; Hu, Lian-Xi; Kim, Jin-Guk; Yang, Yu-Lin

    2017-03-01

    In this study, magnetic properties of exchange coupled nanocomposite multilayer thin films constructed alternately with magnetic hard Nd2Fe14B layers and soft α-Fe layers have been studied by micromagnetic finite element method (FEM). According to the results, effects of the thicknesses of layers and the magneto-crystalline anisotropy on the magnetic properties of the Nd2Fe14B/α-Fe multilayer systems have been estimated. On the other hand, the results have been analyzed by means of efficiency of interphase exchange coupling, which can be estimated by volume ratios of exchange coupled areas between magnetically hard Nd2Fe14B and soft α-Fe phase layers. The results show that the magnetic properties of exchange coupled Nd2Fe14B/α-Fe multilayer systems can be enhanced by efficient interphase exchange coupling between magnetically hard Nd2Fe14B layers and soft α-Fe layers.

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

    SciTech Connect

    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(t{sub AF})/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.

  19. Ion-pairing dynamics of Li{sup +} and SCN{sup -} in dimethylformamide solution: Chemical exchange two-dimensional infrared spectroscopy

    SciTech Connect

    Lee, Kyung-Koo; Park, Kwang-Hee; Kwon, Donghyun; Choi, Jun-Ho; Son, Hyewon; Park, Sungnam; Cho, Minhaeng

    2011-02-14

    Ultrafast two-dimensional infrared (2DIR) spectroscopy has been proven to be an exceptionally useful method to study chemical exchange processes between different vibrational chromophores under thermal equilibria. Here, we present experimental results on the thermal equilibrium ion pairing dynamics of Li{sup +} and SCN{sup -} ions in N,N-dimethylformamide. Li{sup +} and SCN{sup -} ions can form a contact ion pair (CIP). Varying the relative concentration of Li{sup +} in solution, we could control the equilibrium CIP and free SCN{sup -} concentrations. Since the CN stretch frequency of Li-SCN CIP is blue-shifted by about 16 cm{sup -1} from that of free SCN{sup -} ion, the CN stretch IR spectrum is a doublet. The temperature-dependent IR absorption spectra reveal that the CIP formation is an endothermic (0.57 kJ/mol) process and the CIP state has larger entropy by 3.12 J/(K mol) than the free ion states. Since the two ionic configurations are spectrally distinguishable, this salt solution is ideally suited for nonlinear IR spectroscopic investigations to study ion pair association and dissociation dynamics. Using polarization-controlled IR pump-probe methods, we first measured the lifetimes and orientational relaxation times of these two forms of ionic configurations. The vibrational population relaxation times of both the free ion and CIP are about 32 ps. However, the orientational relaxation time of the CIP, which is {approx}47 ps, is significantly longer than that of the free SCN{sup -}, which is {approx}7.7 ps. This clearly indicates that the effective moment of inertia of the CIP is much larger than that of the free SCN{sup -}. Then, using chemical exchange 2DIR spectroscopy and analyzing the diagonal peak and cross-peak amplitude changes with increasing the waiting time, we determined the contact ion pair association and dissociation time constants that are found to be 165 and 190 ps, respectively. The results presented and discussed in this paper are believed

  20. Patterns of variation in the intergenic spacers of ribosomal DNA in Drosophila melanogaster support a model for genetic exchanges during X-Y pairing.

    PubMed Central

    Polanco, C; González, A I; Dover, G A

    2000-01-01

    Detailed analysis of variation in intergenic spacer (IGS) and internal transcribed spacer (ITS) regions of rDNA drawn from natural populations of Drosophila melanogaster has revealed contrasting patterns of homogenization although both spacers are located in the same rDNA unit. On the basis of the role of IGS regions in X-Y chromosome pairing, we proposed a mechanism of single-strand exchanges at the IGS regions, which can explain the different evolutionary trajectories followed by the IGS and the ITS regions. Here, we provide data from the chromosomal distribution of selected IGS length variants, as well as the detailed internal structure of a large number of IGS regions obtained from specific X and Y chromosomes. The variability found in the different internal subrepeat regions of IGS regions isolated from X and Y chromosomes supports the proposed mechanism of genetic exchanges and suggests that only the "240" subrepeats are involved. The presence of a putative site for topoisomerase I at the 5' end of the 18S rRNA gene would allow for the exchange between X and Y chromosomes of some 240 subrepeats, the promoter, and the ETS region, leaving the rest of the rDNA unit to evolve along separate chromosomal lineages. The phenomenon of localized units (modules) of homogenization has implications for multigene family evolution in general. PMID:10880483

  1. Interface effects on the magnetic properties of exchange coupled Co/Fe multilayers studied by Brillouin light scattering

    NASA Astrophysics Data System (ADS)

    D'Orazio, F.; Lucari, F.; Carlotti, G.; Gubbiotti, G.; Carbucicchio, M.; Ruggiero, G.

    2001-05-01

    Exchange-coupled 5[Co ( x) /Fe (3 x) ]/Co ( x) with x=5, 10, 15 nm multilayers were grown by UHV electron-beam evaporation. The influence of the interface magnetic anisotropy and interlayer exchange interaction on the magnetic properties was studied by means of Brillouin light scattering from thermally excited spin waves. Both the Damon-Eshbach surface mode of the total multilayer and bulk standing modes are present in the BLS spectra. A careful study of spin waves frequency dependence on the applied magnetic field allowed the determination of the magnetic parameters of the Co/Fe multilayers.

  2. Off-easy-plane antiferromagnetic spin canting in coupled FePt/NiO bilayer structure with perpendicular exchange bias

    NASA Astrophysics Data System (ADS)

    Gao, Tenghua; Itokawa, Nobuhide; Wang, Jian; Yu, Youxing; Harumoto, Takashi; Nakamura, Yoshio; Shi, Ji

    2016-08-01

    We report on the investigation of perpendicular exchange bias in FePt (001 ) /NiO (1 ¯1 ¯1 ) orthogonal exchange couple with FePt partially L 10 ordered. From initial magnetization curve measurement and magnetic domain imaging, we find that, for the as-grown bilayer structure, the FePt layer experiences a small-angle magnetization rotation when it is magnetized near to saturation in film normal direction. After field cooling, the bilayer structure shows a significant enhancement of perpendicular magnetic anisotropy, indicating the field mediated coupling between the spins across the FePt/NiO interface. According to Koon's theoretical calculation on the basis of lowest energy ferromagnetic/antiferromagnetic coupling configuration for compensated spins at antiferromagnetic side, we consider slightly slanted Ni spins at the interface off the (1 ¯1 ¯1 ) easy plane can stabilize the spin coupling between FePt and NiO and result in the observed exchange bias in this paper. This consideration was further confirmed by stripe domain width calculation.

  3. A density functional theory study of the magnetic exchange coupling in dinuclear manganese(II) inverse crown structures.

    PubMed

    Vélez, Ederley; Alberola, Antonio; Polo, Víctor

    2009-12-17

    The magnetic exchange coupling constants between two Mn(II) centers for a set of five inverse crown structures have been investigated by means of a methodology based on broken-symmetry unrestricted density functional theory. These novel and highly unstable compounds present superexchange interactions between two Mn centers, each one with S = 5/2 through anionic "guests" such as oxygen, benzene, or hydrides or through the cationic ring formed by amide ligands and alkali metals (Na, Li). Magnetic exchange couplings calculated at B3LYP/6-31G(d,p) level yield strong antiferromagnetic couplings for compounds linked via an oxygen atom or hydride and very small antiferromagnetic couplings for those linked via a benzene molecule, deprotonated in either 1,4- or 1,3- positions. Analysis of the magnetic orbitals and spin polarization maps provide an understanding of the exchange mechanism between the Mn centers. The dependence of J with respect to 10 different density functional theory potentials employed and the basis set has been analyzed.

  4. Exchange coupling controlled ferrite with dual magnetic resonance and broad frequency bandwidth in microwave absorption.

    PubMed

    Jia, Jingguo; Liu, Chuyang; Ma, Ning; Han, Gaorong; Weng, Wenjian; Du, Piyi

    2013-08-01

    Ti-doped barium ferrite powders BaFe12-x Ti x O19 (x = 0, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7 and 0.8) were synthesized by the sol-gel method. The phase structure and morphology were analyzed by x-ray diffraction (XRD) and scanning electron microscopy, respectively. The powders were also studied for their magnetic properties and microwave absorption. Results show that the Ti-doped barium ferrites (BFTO) exist in single phase and exhibit hexagonal plate-like structure. The anisotropy field Ha of the BFTO decreases almost linearly with the increase in Ti concentration, which leads to a shift of the natural resonance peak toward low frequency. Two natural resonance peaks appear, which can be assigned to the double values of the Landé factor g that are found to be ∼2.0 and ∼2.3 in the system and can be essentially attributed to the existence of Fe(3+) ions and the exchange coupling effect between Fe(3+) and Fe(2+) ions, respectively. Such a dual resonance effect contributes a broad magnetic loss peak and thus a high attenuation constant, and leads to a dual reflection loss (RL) peak over the frequency range between 26.5 and 40 GHz. The high attenuation constants are between 350 and 500 at peak position. The optimal RL reaches around -45 dB and the practicable frequency bandwidth is beyond 11 GHz. This suggests that the BFTO powders could be used as microwave absorbing materials with extraordinary properties.

  5. Exchange coupling controlled ferrite with dual magnetic resonance and broad frequency bandwidth in microwave absorption

    PubMed Central

    Jia, Jingguo; Liu, Chuyang; Ma, Ning; Han, Gaorong; Weng, Wenjian; Du, Piyi

    2013-01-01

    Ti-doped barium ferrite powders BaFe12−xTixO19 (x = 0, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7 and 0.8) were synthesized by the sol–gel method. The phase structure and morphology were analyzed by x-ray diffraction (XRD) and scanning electron microscopy, respectively. The powders were also studied for their magnetic properties and microwave absorption. Results show that the Ti-doped barium ferrites (BFTO) exist in single phase and exhibit hexagonal plate-like structure. The anisotropy field Ha of the BFTO decreases almost linearly with the increase in Ti concentration, which leads to a shift of the natural resonance peak toward low frequency. Two natural resonance peaks appear, which can be assigned to the double values of the Landé factor g that are found to be ∼2.0 and ∼2.3 in the system and can be essentially attributed to the existence of Fe3+ ions and the exchange coupling effect between Fe3+ and Fe2+ ions, respectively. Such a dual resonance effect contributes a broad magnetic loss peak and thus a high attenuation constant, and leads to a dual reflection loss (RL) peak over the frequency range between 26.5 and 40 GHz. The high attenuation constants are between 350 and 500 at peak position. The optimal RL reaches around −45 dB and the practicable frequency bandwidth is beyond 11 GHz. This suggests that the BFTO powders could be used as microwave absorbing materials with extraordinary properties. PMID:27877595

  6. Spin-wave excitations: the main source of the temperature dependence of interlayer exchange coupling in nanostructures.

    PubMed

    Schwieger, S; Kienert, J; Lenz, K; Lindner, J; Baberschke, K; Nolting, W

    2007-02-02

    Quantum mechanical calculations based on an extended Heisenberg model are compared with ferromagnetic resonance experiments on prototype trilayer systems Ni(7)/Cu(n)/Co(2)/Cu(001) in order to determine and separate for the first time quantitatively the sources of the temperature dependence of interlayer exchange coupling. Magnon excitations are responsible for about 75% of the reduction of the coupling strength from zero to room temperature. The remaining 25% are due to temperature effects in the effective quantum well and the spacer-magnet interfaces.

  7. Microscopic nature of ferro- and antiferromagnetic interface coupling of uncompensated magnetic moments in exchange bias systems.

    PubMed

    Gruyters, M; Schmitz, D

    2008-02-22

    Exchange bias in layered CoO/Fe structures is investigated by x-ray resonant magnetic reflectivity (XRMR) measurements. Element-specific hysteresis loops are obtained from x-ray magnetic circular dichroism effects in the XRMR spectra. Evidence is provided for the existence of different types of uncompensated moments in the antiferromagnetic material. Explanations are given for the microscopic nature of these moments and the complex exchange interactions that determine the magnetization reversal in exchange bias systems.

  8. On the Importance of Exchangeable NH Protons in Creatine for the Magnetic Coupling of Creatine Methyl Protons in Skeletal Muscle

    NASA Astrophysics Data System (ADS)

    Kruiskamp, M. J.; Nicolay, K.

    2001-03-01

    The methyl protons of creatine in skeletal muscle exhibit a strong off-resonance magnetization transfer effect. The mechanism of this process is unknown. We previously hypothesized that the exchangeable amide/amino protons of creatine might be involved. To test this the characteristics of the creatine magnetization transfer effect were investigated in excised rat hindleg skeletal muscle that was equilibrated in either H2O or D2O solutions containing creatine. The efficiency of off-resonance magnetization transfer to the protons of mobile creatine in excised muscle was similar to that previously reported in intact muscle in vivo. Equilibrating the isolated muscle in D2O solution had no effect on the magnetic coupling to the immobile protons. It is concluded that exchangeable protons play a negligible role in the magnetic coupling of creatine methyl protons in muscle.

  9. Direct manipulation of the uncompensated antiferromagnetic spins in exchange coupled system by GeV ion irradiation

    SciTech Connect

    Paul, Amitesh; Boeni, P.; Paul, N.; Hoepfner, Britta; Lauermann, Iver; Lux-Steiner, M.; Trautmann, C.; Mattauch, S.

    2012-06-18

    Incident ion energy to matrix electrons of a material is dissipated within a narrow cylinder surrounding the swift heavy ion path. The temperature of the lattice exceeds the melting point and upon quenching causes nanometric modifications. We present here a unique ex situ approach in manipulating the uncompensated spins in antiferromagnetic layers of ferro-/antiferromagnetic exchange coupled systems on a nanometric scale. We use the impact of relativistic heavy ion (1-2 GeV) irradiation on such systems. We find an increase in the bias field and a restoration of the reversal via domain nucleation in the trained state. These are identified as plausible results of ion-induced antiferromagnetic ordering with little or no effect on the layer structure. This study demonstrates, therefore, the possibility of nanoscale tailoring of exchange coupled systems that survive even in the trained state.

  10. Giant Exchange Coupling Evidenced with a Magnetization Jump at 52 T for a Gadolinium-Nitroxide Chelate.

    PubMed

    Kanetomo, Takuya; Kihara, Takumi; Miyake, Atsushi; Matsuo, Akira; Tokunaga, Masashi; Kindo, Koichi; Nojiri, Hiroyuki; Ishida, Takayuki

    2017-03-20

    The Gd-radical complex [Gd(III)(hfac)3(6bpyNO)] (6bpyNO = 2,2'-bipyridin-6-yl tert-butyl nitroxide; Hhfac = 1,1,1,5,5,5-hexafluoropentane-2,4-dione) showed a magnetization jump at 52 T observed in a pulsed-field facility, corresponding to an exchange coupling constant of -17.4 K. Furthermore, hysteretic behavior due to a relatively slow magnetization reversal was recorded around 2 T. From the high-frequency EPR study, the exchange coupling between Gd and radical spins accompanies an anisotropic character, which is responsible for both the broad jump and the slow magnetization reversal.

  11. Exchange coupling interaction in L10-FePd/α-Fe nanocomposite magnets with large maximum energy products.

    PubMed

    Sakuma, Noritsugu; Ohshima, Tsubasa; Shoji, Tetsuya; Suzuki, Yoshihito; Sato, Ryota; Wachi, Ayako; Kato, Akira; Kawai, Yoichiro; Manabe, Akira; Teranishi, Toshiharu

    2011-04-26

    Nanocomposite magnets (NCMs) consisting of hard and soft magnetic phases are expected to be instrumental in overcoming the current theoretical limit of magnet performance. In this study, structural analyses were performed on L1(0)-FePd/α-Fe NCMs with various hard/soft volume fractions, which were formed by annealing Pd/γ-Fe(2)O(3) heterostructured nanoparticles and pure Pd nanoparticles. The sample with a hard/soft volume ratio of 82/18 formed by annealing at 773 K had the largest maximum energy product (BH(max) = 10.3 MGOe). In such a sample, the interface between the hard and soft phases was coherent and the phase sizes were optimized, both of which effectively induced exchange coupling. This exchange coupling was directly observed by visualizing the magnetic interaction between the hard and soft phases using a first-order reversal curve diagram, which is a valuable tool to improve the magnetic properties of NCMs.

  12. Tuning of interlayer exchange coupling in Ni80Fe20/Ru/Ni80Fe20 nanowires

    NASA Astrophysics Data System (ADS)

    Liu, X. M.; Lupo, P.; Cottam, M. G.; Adeyeye, A. O.

    2015-09-01

    In this work, we demonstrate how the static and dynamic properties of Ni80Fe20/Ru/Ni80Fe20 nanowires can be tuned by varying the Ru spacer layer thickness. Specifically, changing the Ru thickness we have tuned the Ruderman-Kittel-Kasuya-Yosida exchange interaction, and thus the antiferromagnetic (AFM) strength between the Ni80Fe20 layers. We show that there is a strong correlation between the interlayer coupling and features in ferromagnetic resonance (FMR) modes. We found different mode-softening degree of the FMR curves as function of the strength of AFM coupling, together with a clear frequency gap at around zero field. These experimental results are in qualitative agreement with presented micromagnetic simulations that also include biquadratic interface exchange. Understanding these characteristics may offer insights for reconfigurable vertical magnetic logic devices and microwave filters.

  13. The influence of interlayer exchange coupling in giant-magnetoresistive devices on spin diode effect in wide frequency range

    SciTech Connect

    Ziętek, Sławomir Skowroński, Witold; Wiśniowski, Piotr; Czapkiewicz, Maciej; Stobiecki, Tomasz; Ogrodnik, Piotr; Barnaś, Józef

    2015-09-21

    Spin diode effect in a giant magnetoresistive strip is measured in a broad frequency range, including resonance and off-resonance frequencies. The off-resonance dc signal is relatively strong and also significantly dependent on the exchange coupling between magnetic films through the spacer layer. The measured dc signal is described theoretically by taking into account magnetic dynamics induced by Oersted field created by an ac current flowing through the system.

  14. Strong Exchange Coupling Between the Lanthanide Ions and Phthalocyaniato Ligand Radical in Bis(phthalocyaninato)Lanthanide Sandwich Compounds

    DTIC Science & Technology

    1992-07-06

    trstonQeai n Report ~1 ,fero 4. TITLE AND SUBTITLE 5. FUNDING NUMBERS Strong Exchange Coupling Between the Lanthanide Ions and Phthalocyaniato Ligand...Radical in N00014-92-J-1637 Bis(phthalocyaninato) lanthanide Sandwich Compoun s 6. AUTHOR(S) Kathleen L. Trojan, Jonathan L. Kendall, Keith Kepler and...200 words) A series of lanthanide phthalocyanine sandwich compounds with the formula [ (Pc 2")Ln 1 (Pc ’ ) ] have been synthesized and characterized

  15. Investigation of the separation of heterocyclic aromatic amines by reversed phase ion-pair liquid chromatography coupled with tandem mass spectrometry: the role of ion pair reagents on LC-MS/MS sensitivity.

    PubMed

    Bianchi, F; Careri, M; Corradini, C; Elviri, L; Mangia, A; Zagnoni, I

    2005-10-25

    Reversed phase ion-pair chromatography (RP-IPC) of seven heterocyclic aromatic amines encompassing quinoline (IQ, MeIQ), quinoxaline (MeIQx), pyridine (PhIP) and carboline derivatives (AalphaC, Harman, Norharman) was carried out with formate as counter ion in an aqueous eluent with acetonitrile as organic modifier. TSKgel ODS-80TS was used as the stationary phase. With the aim of acquiring a better insight into the mutual influence of ion-pair reagent and the organic modifier upon solute retention, the study was performed by using an experimental design approach able to evidencing the effect of the simultaneous variation of the two factors. A model for the chromatographic behavior of the amines is proposed that includes classical ion-pair mechanism involving formate in the case of MeIQx, PhIP, Harman and Norharman. A competitive ion-exchange mechanism was hypothesized to govern retention of quinoline compounds, whereas electrostatic interactions and hydrogen bond formation with the silanols of the stationary phase were judged to be responsible for the retention of AalphaC. Further, the chromatographic behavior of the analytes using the formic acid-ammonium formate buffer in the mobile phase was compared with that observed using acetic acid-ammonium acetate buffer. The method based on the use of RP IPC with tandem mass spectrometry when the eluent contained formate buffer at pH 2.8 exhibited higher detectability with respect to that achieved using the acetate buffer.

  16. Internucleotide J-couplings and chemical shifts of the N-H···N hydrogen-bonds in the radiation-damaged guanine-cytosine base pairs.

    PubMed

    Li, Huifang; Zhang, Laibin; Han, Li; Sun, Wenming; Bu, Yuxiang

    2011-04-30

    Internucleotide (2h)J(NN) spin-spin couplings and chemical shifts (δ((1)H) and Δδ((15)N)) of N-H···N H-bond units in the natural and radiation-damaged G-C base pairs were predicted using the appropriate density functional theory calculations with a large basis set. Four possible series of the damaged G-C pairs (viz., dehydrogenated and deprotonated G-C pairs, GC(•-) and GC(•+) radicals) were discussed carefully in this work. Computational NMR results show that radicalization and anionization of the base pairs can yield strong effect on their (2h)J(NN) spin scalar coupling constants and the corresponding chemical shifts. Thus, variations of the NMR parameters associated with the N-H···N H-bonds may be taken as an important criterion for prejudging whether the natural G-C pair is radiation-damaged or not. Analysis shows that (2h)J(NN) couplings are strongly interrelated with the energy gaps (ΔE(LP→σ*)) and the second-order interaction energies (E(2)) between the donor N lone-pair (LP(N)) and the acceptor σ*(N-H) localized NBO orbitals, and also are sensitive to the electron density distributions over the σ*(N-H) orbital, indicating that (2h)J(NN) couplings across the N-H···N H-bonds are charge-transfer-controlled. This is well supported by variation of the electrostatic potential surfaces and corresponding charge transfer amount between G and C moieties. It should be noted that although the NMR spectra for the damaged G-C pair radicals are unavailable now and the states of the radicals are usually detected by the electron spin resonance, this study provides a correlation of the properties of the damaged DNA species with some of the electronic parameters associated with the NMR spectra for the understanding of the different state character of the damaged DNA bases.

  17. Analysis of ligand-protein exchange by Clustering of Ligand Diffusion Coefficient Pairs (CoLD-CoP).

    PubMed

    Snyder, David A; Chantova, Mihaela; Chaudhry, Saadia

    2015-06-01

    NMR spectroscopy is a powerful tool in describing protein structures and protein activity for pharmaceutical and biochemical development. This study describes a method to determine weak binding ligands in biological systems by using hierarchic diffusion coefficient clustering of multidimensional data obtained with a 400 MHz Bruker NMR. Comparison of DOSY spectrums of ligands of the chemical library in the presence and absence of target proteins show translational diffusion rates for small molecules upon interaction with macromolecules. For weak binders such as compounds found in fragment libraries, changes in diffusion rates upon macromolecular binding are on the order of the precision of DOSY diffusion measurements, and identifying such subtle shifts in diffusion requires careful statistical analysis. The "CoLD-CoP" (Clustering of Ligand Diffusion Coefficient Pairs) method presented here uses SAHN clustering to identify protein-binders in a chemical library or even a not fully characterized metabolite mixture. We will show how DOSY NMR and the "CoLD-CoP" method complement each other in identifying the most suitable candidates for lysozyme and wheat germ acid phosphatase.

  18. Analysis of ligand-protein exchange by Clustering of Ligand Diffusion Coefficient Pairs (CoLD-CoP)

    NASA Astrophysics Data System (ADS)

    Snyder, David A.; Chantova, Mihaela; Chaudhry, Saadia

    2015-06-01

    NMR spectroscopy is a powerful tool in describing protein structures and protein activity for pharmaceutical and biochemical development. This study describes a method to determine weak binding ligands in biological systems by using hierarchic diffusion coefficient clustering of multidimensional data obtained with a 400 MHz Bruker NMR. Comparison of DOSY spectrums of ligands of the chemical library in the presence and absence of target proteins show translational diffusion rates for small molecules upon interaction with macromolecules. For weak binders such as compounds found in fragment libraries, changes in diffusion rates upon macromolecular binding are on the order of the precision of DOSY diffusion measurements, and identifying such subtle shifts in diffusion requires careful statistical analysis. The "CoLD-CoP" (Clustering of Ligand Diffusion Coefficient Pairs) method presented here uses SAHN clustering to identify protein-binders in a chemical library or even a not fully characterized metabolite mixture. We will show how DOSY NMR and the "CoLD-CoP" method complement each other in identifying the most suitable candidates for lysozyme and wheat germ acid phosphatase.

  19. Fluorescence intensity ratio thermometer methodology of eliminating the "decoupling" effect of a pair of thermally coupled energy levels of rare-earth ions.

    PubMed

    Qin, Feng; Zhao, Hua; Lv, Moyang; Cai, Wei; Zhang, Zhiguo; Cao, Wenwu

    2017-04-01

    By separating the thermal and nonradiative relaxation population, the fluorescence intensity ratio (FIR) of a pair of thermally coupled energy levels of rare-earth ion is reformulated. For a pair of thermally coupled levels, if the ratio of the thermal population in the upper level to the total population of the lower level abides by the Boltzmann distribution law, the general FIR would be modulated by the proportion of the total population to the thermal population in the upper level. By defining the reciprocal of the proportion as the thermal population degree (η), the product ηFIR will follow the pure Boltzmann distribution law. Considering the fluorescent transient process, the η values may be obtained from the weights of the fluorescent dynamic components of the upper level. A method to calculate this η factor is presented.

  20. Characterization of synthetic dyes by comprehensive two-dimensional liquid chromatography combining ion-exchange chromatography and fast ion-pair reversed-phase chromatography.

    PubMed

    Pirok, Bob W J; Knip, Jitske; van Bommel, Maarten R; Schoenmakers, Peter J

    2016-03-04

    In the late 19th century, newly invented synthetic dyes rapidly replaced the natural dyes on the market. The characterization of mixtures of these so-called early synthetic dyes is complicated through the occurrence of many impurities and degradation products. Conventional one-dimensional liquid chromatography does not suffice to obtain fingerprints with sufficient resolution and baseline integrity. Comprehensive two-dimensional liquid chromatography (LC×LC) is employed in this study, with ion-exchange chromatography in the first dimension and fast ion-pair liquid chromatography in the second. Retention in the first dimension is largely determined by the number of charges, while the selection of a small ion-pair reagent (tetramethylammonium hydroxide) in the second dimension causes retention to be largely determined by the molecular structure of the dye. As a result, there is a high degree of orthogonality of the two dimensions, similar to the values typically encountered in GC×GC. The proposed LC×LC method shows a theroretical peak capacity of about 2000 in an analysis time of about three hours. Clear, informative fingerprints are obtained that open a way to a more efficient characterization of dyes used in objects of cultural heritage.

  1. Interlayer exchange coupling, dipolar coupling and magnetoresistance in Fe/MgO/Fe trilayers with a subnanometer MgO barrier

    NASA Astrophysics Data System (ADS)

    Kozioł-Rachwał, A.; Skowroński, W.; Frankowski, M.; Chęciński, J.; Ziętek, S.; Rzeszut, P.; Ślęzak, M.; Matlak, K.; Ślęzak, T.; Stobiecki, T.; Korecki, J.

    2017-02-01

    Fe/MgO/Fe trilayers with a subnanometer MgO tunnel barrier were grown by molecular beam epitaxy. Longitudinal magnetooptic Kerr effect measurements confirmed the existence of the antiferromagnetic interlayer exchange coupling (IEC) between the Fe layers for 2 Åcoupling was enhanced for the trilayer grown on a homoepitaxial MgO buffer layer, and its IEC constant was estimated to be -3.3 erg/cm2 at a MgO thickness of 2.7 Å. After magnetic characterization, the sample was patterned into circular-shaped pillars with diameters ranging from 200 nm to 520 nm. We showed that the dipolar coupling that appeared after the nanofabrication process modified the effective coupling between layers, and we determined dependence of the dipolar coupling on the pillar diameter. Finally, magnetoresistance (MR) was measured as a function of MgO thickness (dMgO), and a non-zero MR was found for the MgO as thin as 3.4 Å. Extrapolation of the MR (dMgO) dependence to MR=0 allowed us to determine the length of the pinholes in our sample, which was estimated to be (3.2±0.5) Å.

  2. Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems.

    PubMed

    Huntington, Lee M J; Hansen, Andreas; Neese, Frank; Nooijen, Marcel

    2012-02-14

    We have recently introduced a parameterized coupled-cluster singles and doubles model (pCCSD(α, β)) that consists of a bivariate parameterization of the CCSD equations and is inspired by the coupled electron pair approximations. In our previous work, it was demonstrated that the pCCSD(-1, 1) method is an improvement over CCSD for the calculation of geometries, harmonic frequencies, and potential energy surfaces for single bond-breaking. In this paper, we find suitable pCCSD parameters for applications in reaction thermochemistry and thermochemical kinetics. The motivation is to develop an accurate and economical methodology that, when coupled with a robust local correlation framework based on localized pair natural orbitals, is suitable for large-scale thermochemical applications for sizeable molecular systems. It is demonstrated that the original pCCSD(-1, 1) method and several other pCCSD methods are a significant improvement upon the standard CCSD approach and that these methods often approach the accuracy of CCSD(T) for the calculation of reaction energies and barrier heights. We also show that a local version of the pCCSD methodology, implemented within the local pair natural orbital (LPNO) based CCSD code in ORCA, is sufficiently accurate for wide-scale chemical applications. The LPNO based methodology allows us for routine applications to intermediate sized (20-100 atoms) molecular systems and is a significantly more accurate alternative to MP2 and density functional theory for the prediction of reaction energies and barrier heights.

  3. Exchange coupling and anisotropy effects on the low temperature magnetization dynamics in rare-earth dioxolene complexes

    NASA Astrophysics Data System (ADS)

    Amjad, Asma; Poneti, Giordano; Sottini, Silvia; Dei, Andrea; Sorace, Lorenzo

    The prelude of relevant magnetic coupling in f-element based complexes is actively pursued to improve the single-molecule magnetic features. However, a quantitative analysis of magnetic properties of exchange-coupled anisotropic rare-earth based complexes is often hampered owing to the comparable magnitude of the crystal field with the magnetic coupling. In this study, we investigated the properties of complexes containing different ligands with comparable molecular structures and ligand field strengths. Comparative low-temperature magnetic and EPR study of homologous LnIIISemiquinonate (LnSQ) and LnIIITropolonate (LnTrp) complexes, where Ln = Dy, Tb is investigated. Single-crystal EPR revealed that the direct exchange coupling in DySQ resulted in a highly anisotropic pseudo-triplet state. An out-of-phase susceptibility signal was observed for TbTrp only in the presence of an external magnetic field. Furthermore, the dynamics revealed slow relaxation of magnetization in the DySQ at low temperature which upon comparative study with the dynamics of the related DyTrp revealed a not so simple dependence on the crystal field effects of the coordination sphere of the lanthanide.

  4. Proton-coupled electron transfer versus hydrogen atom transfer in benzyl/toluene, methoxyl/methanol, and phenoxyl/phenol self-exchange reactions.

    PubMed

    Mayer, James M; Hrovat, David A; Thomas, Jennie L; Borden, Weston Thatcher

    2002-09-18

    Degenerate hydrogen atom exchange reactions have been studied using calculations, based on density functional theory (DFT), for (i) benzyl radical plus toluene, (ii) phenoxyl radical plus phenol, and (iii) methoxyl radical plus methanol. The first and third reactions occur via hydrogen atom transfer (HAT) mechanisms. The transition structure (TS) for benzyl/toluene hydrogen exchange has C(2)(h)() symmetry and corresponds to the approach of the 2p-pi orbital on the benzylic carbon of the radical to a benzylic hydrogen of toluene. In this TS, and in the similar C(2) TS for methoxyl/methanol hydrogen exchange, the SOMO has significant density in atomic orbitals that lie along the C-H vectors in the former reaction and nearly along the O-H vectors in the latter. In contrast, the SOMO at the phenoxyl/phenol TS is a pi symmetry orbital within each of the C(6)H(5)O units, involving 2p atomic orbitals on the oxygen atoms that are essentially orthogonal to the O.H.O vector. The transferring hydrogen in this reaction is a proton that is part of a typical hydrogen bond, involving a sigma lone pair on the oxygen of the phenoxyl radical and the O-H bond of phenol. Because the proton is transferred between oxygen sigma orbitals, and the electron is transferred between oxygen pi orbitals, this reaction should be described as a proton-coupled electron transfer (PCET). The PCET mechanism requires the formation of a hydrogen bond, and so is not available for benzyl/toluene exchange. The preference for phenoxyl/phenol to occur by PCET while methoxyl/methanol exchange occurs by HAT is traced to the greater pi donating ability of phenyl over methyl. This results in greater electron density on the oxygens in the PCET transition structure for phenoxyl/phenol, as compared to the PCET hilltop for methoxyl/methanol, and the greater electron density on the oxygens selectively stabilizes the phenoxyl/phenol TS by providing a larger binding energy of the transferring proton.

  5. The Exchange Coupling of Gd3+- and Cr3+-Ions in Paramagnetic GdCrO3 (In German)

    NASA Astrophysics Data System (ADS)

    Dräger, K.

    1986-03-01

    Polycrystalline samples of stoichiometric GdCrO3 have been investigated by ESR at 9.4 GHz. In the temperature range between 175 K and 520 K one broad absorption with a Lorentzian line shape and a g-factor of 2.024 has been observed. Attributing the absorption exclusively to the Gd -ion it can be shown that the temperature dependence of the ESR-intensity follows the predictions of a cluster-model. The energy describing the coupling of a single Gd3+-ion to the surrounding Cr3+-ions is found to be ΔE(Gd) = 170 cm-1. Taking advantage of the similarity within the orthochromites it is possible to determine at the same time the exchange - coupling of Cr3+-ions to their identical nearest neighbours as ΔE(Cr) = 293 cm-1. The relative strength of these couplings given by 0.60 is compatible with other experimental issues.

  6. Rate theory of solvent exchange and kinetics of Li+ - BF4-/PF6- ion pairs in acetonitrile

    SciTech Connect

    Dang, Liem X.; Chang, Tsun-Mei

    2016-09-02

    In this paper, we describe our efforts to apply rate theories in studies of solvent exchange around Li+(aq) and the kinetics of ion pairings in lithium-ion batteries (LIB). We report one of the first computer simulations of the exchange dynamics around hydrated Li+ in acetonitrile (ACN), which is common solvent used in LIBs. We also provide details of the ion-pairing kinetics of Li+-[BF4] and Li+-[PF6] in ACN. Using our polarizable force-field models and employing classical rate theories of chemical reactions, we examine the ACN exchange process between the first and second solvation shells around Li+(aq). We calculate exchange rates using transition state theory and weighted them with transmission coefficients determined by the reactive flux and Impey, Madden, and McDonald approaches and Grote-Hynes theory. We found the relaxation times changed from 180 ps to 4600 ps and from 30 ps to 280 ps for Li+-[BF4] and Li+-[PF6] ion pairs, respectively. These results confirm that the solvent response to the kinetics of ion pairing is significant. Our results also show that, in addition to affecting the free energy of solvation into ACN, the anion type also should significantly influence the kinetics of ion pairing. These results will increase our understanding of the thermodynamic and kinetic properties of LIB systems.

  7. Kinetics and stoichiometry of coupled Na efflux and Ca influx (Na/Ca exchange) in barnacle muscle cells

    PubMed Central

    1989-01-01

    Coupled Na+ exit/Ca2+ entry (Na/Ca exchange operating in the Ca2+ influx mode) was studied in giant barnacle muscle cells by measuring 22Na+ efflux and 45Ca2+ influx in internally perfused, ATP-fueled cells in which the Na+ pump was poisoned by 0.1 mM ouabain. Internal free Ca2+, [Ca2+]i, was controlled with a Ca-EGTA buffering system containing 8 mM EGTA and varying amounts of Ca2+. Ca2+ sequestration in internal stores was inhibited with caffeine and a mitochondrial uncoupler (FCCP). To maximize conditions for Ca2+ influx mode Na/Ca exchange, and to eliminate tracer Na/Na exchange, all of the external Na+ in the standard Na+ sea water (NaSW) was replaced by Tris or Li+ (Tris-SW or LiSW, respectively). In both Na-free solutions an external Ca2+ (Cao)-dependent Na+ efflux was observed when [Ca2+]i was increased above 10(-8) M; this efflux was half-maximally activated by [Ca2+]i = 0.3 microM (LiSW) to 0.7 microM (Tris-SW). The Cao-dependent Na+ efflux was half-maximally activated by [Ca2+]o = 2.0 mM in LiSW and 7.2 mM in Tris-SW; at saturating [Ca2+]o, [Ca2+]i, and [Na+]i the maximal (calculated) Cao-dependent Na+ efflux was approximately 75 pmol#cm2.s. This efflux was inhibited by external Na+ and La3+ with IC50's of approximately 125 and 0.4 mM, respectively. A Nai-dependent Ca2+ influx was also observed in Tris-SW. This Ca2+ influx also required [Ca2+]i greater than 10(-8) M. Internal Ca2+ activated a Nai-independent Ca2+ influx from LiSW (tracer Ca/Ca exchange), but in Tris-SW virtually all of the Cai-activated Ca2+ influx was Nai-dependent (Na/Ca exchange). Half-maximal activation was observed with [Na+]i = 30 mM. The fact that internal Ca2+ activates both a Cao-dependent Na+ efflux and a Nai- dependent Ca2+ influx in Tris-SW implies that these two fluxes are coupled; the activating (intracellular) Ca2+ does not appear to be transported by the exchanger. The maximal (calculated) Nai-dependent Ca2+ influx was -25 pmol/cm2.s. At various [Na+]i between 6 and 106 m

  8. Realizing topological stability of magnetic helices in exchange-coupled multilayers for all-spin-based system

    PubMed Central

    Fust, Sergej; Mukherjee, Saumya; Paul, Neelima; Stahn, Jochen; Kreuzpaintner, Wolfgang; Böni, Peter; Paul, Amitesh

    2016-01-01

    Topologically stabilized spin configurations like helices in the form of planar domain walls (DWs) or vortex-like structures with magnetic functionalities are more often a theoretical prediction rather than experimental realization. In this paper we report on the exchange coupling and helical phase characteristics within Dy-Fe multilayers. The magnetic hysteresis loops with temperature show an exchange bias field of around 1.0 kOe at 10 K. Polarized neutron reflectivity reveal (i) ferrimagnetic alignment of the layers at low fields forming twisted magnetic helices and a more complicated but stable continuous helical arrangement at higher fields (ii) direct evidence of helices in the form of planar 2π-DWs within both layers of Fe and Dy. The helices within the Fe layers are topologically stabilized by the reasonably strong induced in-plane magnetocrystalline anisotropy of Dy and the exchange coupling at the Fe-Dy interfaces. The helices in Dy are plausibly reminiscent of the helical ordering at higher temperatures induced by the field history and interfacial strain. Stability of the helical order even at large fields have resulted in an effective modulation of the periodicity of the spin-density like waves and subsequent increase in storage energy. This opens broad perspectives for future scientific and technological applications in increasing the energy density for systems in the field of all-spin-based engineering which has the potential for energy-storing elements on nanometer length scales. PMID:27677227

  9. Realizing topological stability of magnetic helices in exchange-coupled multilayers for all-spin-based system

    NASA Astrophysics Data System (ADS)

    Fust, Sergej; Mukherjee, Saumya; Paul, Neelima; Stahn, Jochen; Kreuzpaintner, Wolfgang; Böni, Peter; Paul, Amitesh

    2016-09-01

    Topologically stabilized spin configurations like helices in the form of planar domain walls (DWs) or vortex-like structures with magnetic functionalities are more often a theoretical prediction rather than experimental realization. In this paper we report on the exchange coupling and helical phase characteristics within Dy-Fe multilayers. The magnetic hysteresis loops with temperature show an exchange bias field of around 1.0 kOe at 10 K. Polarized neutron reflectivity reveal (i) ferrimagnetic alignment of the layers at low fields forming twisted magnetic helices and a more complicated but stable continuous helical arrangement at higher fields (ii) direct evidence of helices in the form of planar 2π-DWs within both layers of Fe and Dy. The helices within the Fe layers are topologically stabilized by the reasonably strong induced in-plane magnetocrystalline anisotropy of Dy and the exchange coupling at the Fe-Dy interfaces. The helices in Dy are plausibly reminiscent of the helical ordering at higher temperatures induced by the field history and interfacial strain. Stability of the helical order even at large fields have resulted in an effective modulation of the periodicity of the spin-density like waves and subsequent increase in storage energy. This opens broad perspectives for future scientific and technological applications in increasing the energy density for systems in the field of all-spin-based engineering which has the potential for energy-storing elements on nanometer length scales.

  10. Realizing topological stability of magnetic helices in exchange-coupled multilayers for all-spin-based system.

    PubMed

    Fust, Sergej; Mukherjee, Saumya; Paul, Neelima; Stahn, Jochen; Kreuzpaintner, Wolfgang; Böni, Peter; Paul, Amitesh

    2016-09-28

    Topologically stabilized spin configurations like helices in the form of planar domain walls (DWs) or vortex-like structures with magnetic functionalities are more often a theoretical prediction rather than experimental realization. In this paper we report on the exchange coupling and helical phase characteristics within Dy-Fe multilayers. The magnetic hysteresis loops with temperature show an exchange bias field of around 1.0 kOe at 10 K. Polarized neutron reflectivity reveal (i) ferrimagnetic alignment of the layers at low fields forming twisted magnetic helices and a more complicated but stable continuous helical arrangement at higher fields (ii) direct evidence of helices in the form of planar 2π-DWs within both layers of Fe and Dy. The helices within the Fe layers are topologically stabilized by the reasonably strong induced in-plane magnetocrystalline anisotropy of Dy and the exchange coupling at the Fe-Dy interfaces. The helices in Dy are plausibly reminiscent of the helical ordering at higher temperatures induced by the field history and interfacial strain. Stability of the helical order even at large fields have resulted in an effective modulation of the periodicity of the spin-density like waves and subsequent increase in storage energy. This opens broad perspectives for future scientific and technological applications in increasing the energy density for systems in the field of all-spin-based engineering which has the potential for energy-storing elements on nanometer length scales.

  11. Semiclassical Models for Virtual Antiparticle Pairs, the Unit of Charge e, and the QCD Coupling alpha(sub s)

    NASA Technical Reports Server (NTRS)

    Batchelor, David; Zukor, Dorothy (Technical Monitor)

    2001-01-01

    New semiclassical models of virtual antiparticle pairs are used to compute the pair lifetimes, and good agreement with the Heisenberg lifetimes from quantum field theory (QFT) is found. The modeling method applies to both the electromagnetic and color forces. Evaluation of the action integral of potential field fluctuation for each interaction potential yields approximately Planck's constant/2 for both electromagnetic and color fluctuations, in agreement with QFT. Thus each model is a quantized semiclassical representation for such virtual antiparticle pairs, to good approximation. When the results of the new models and QFT are combined, formulae for e and alpha(sub s)(q) are derived in terms of only Planck's constant and c.

  12. NOAH-GECROS: A coupled land surface - crop growth model for simulating water and energy exchange between croplands and atmosphere

    NASA Astrophysics Data System (ADS)

    Ingwersen, J.; Streck, T.

    2011-12-01

    The current NOAH land surface model (LSM) describes the vegetation dynamics of croplands in a prescribed and generalized way leading under some conditions to a biased energy partitioning of net radiation and disabling the feedback of atmospheric conditions on land surface properties (LS) in coupled weather and climate simulations. The aim of the present study was to couple the NOAH LSM with the generic crop growth model (CGM) GECROS for improving the description of vegetation dynamics over croplands. We tested two different coupling approaches. In the first approach ("data hand-over"- coupling), the two self-contained models simply exchange data between each time step. GECROS hands over data on plant phenology. NOAH delivers the amount of plant available water in the rooting zone and computes the surface exchange fluxes. In the second approach ("cut and merge"- coupling) we cut from the NOAH code the empirical Jarvis scheme for computing canopy transpiration and merged the remaining code with the GECROS CGM. In this way, we introduced a Penman-Monteith approach, in which the stomatal resistance is a function of photosynthesis, for computing canopy transpiration. The coupled model runs were benchmarked against an uncoupled NOAH simulation based on a field-specific parameterization. All simulations were compared with "sensible heat flux"- corrected eddy covariance (EC) flux measurements, which were collected over a winter wheat stand in Southwest Germany during the vegetation period in 2009. The "cut and merge"- coupling significantly outperformed the field-specific uncoupled NOAH simulation. While, for example, the root mean square error (RMSE) of the latent heat (LE) fluxes of the uncoupled NOAH simulation was on average 73.0 W m-2, the RMSE of the coupled LS-CGM was 16.2 W m-2. The simulation of the sensible heat flux was improved in a similar magnitude. The "data hand-over" approach also slightly improved the simulation (RMSE of LE fluxes = 54.3 W m-2) but showed

  13. The Relationship of Exchange-Orientation to Friendship Intensity, Roommate Compatability, Anxiety, and Friendship.

    ERIC Educational Resources Information Center

    Murstein, Bernard I.; Azar, James A.

    1986-01-01

    The Exchange-Orientation Scale (E) was given to 98 randomly assigned roommate pairs. Interpersonal compatability was higher for nonexchange couples as compared to exchange couples. Anxiety correlated with E for women but not for men, but paranoia was not associated with E for both women and men. (Author/ABB)

  14. Understanding the charge transport and polarities in organic donor-acceptor mixed-stack crystals: molecular insights from the super-exchange couplings.

    PubMed

    Geng, Hua; Zheng, Xiaoyan; Shuai, Zhigang; Zhu, Lingyun; Yi, Yuanping

    2015-02-25

    Charge transport and polarity in organic D-A mixed-stack crystals are examined in terms of super-exchange electronic couplings. When the super-exchange coupling is dominated by the interaction between donor HOMO and acceptor LUMO, ambipolar transport is achieved. Otherwise, involvement of other bridge orbitals can lead to unbalanced, even to unipolar transport in a special case that the HOMO-LUMO interaction vanishes.

  15. AgRuO3 , a Strongly Exchange-Coupled Honeycomb Compound Lacking Long-Range Magnetic Order.

    PubMed

    Prasad, Beluvalli E; Kanungo, Sudipta; Jansen, Martin; Komarek, Alexander C; Yan, Binghai; Manuel, Pascal; Felser, Claudia

    2017-04-03

    Quasi two-dimensional (2D) oxide-based honeycomb lattices have attracted great attention for displaying specific electronic instabilities, which give rise to unconventional bonding patterns and unexpected magnetic exchange couplings. The synthesis of AgRuO3 , another representative exhibiting unique structural properties, is reported here. The stacking sequence of the honeycomb layers (Ru2 O6 ) differs from analogous precedents; in particular, the intercalating silver atoms are shifted from the middle of the interspaces and cap the void octahedral sites of the (□Ru2 O6 ) slabs from both sides. This way, charge neutral, giant 2D "molecules" of Ag/Ru2 O6 /Ag result; a feature that significantly enhances the overall 2D character of AgRuO3 . Measurements of magnetization have revealed extremely strong magnetic exchange coupling to be present, surviving to a temperature as high as 673 K, which is the temperature of thermal decomposition. No indication for long-range magnetic order has, however, been observed. Theoretical analyses confirm the pronounced 2D character of the electronic system, and in particular reveal the inter-honeycomb layer coupling Jc to be distinctly weak.

  16. International Union of Basic and Clinical Pharmacology. LXXXVIII. G Protein-Coupled Receptor List: Recommendations for New Pairings with Cognate Ligands

    PubMed Central

    Alexander, Stephen P. H.; Sharman, Joanna L.; Pawson, Adam J.; Benson, Helen E.; Monaghan, Amy E.; Liew, Wen Chiy; Mpamhanga, Chidochangu P.; Bonner, Tom I.; Neubig, Richard R.; Pin, Jean Philippe; Spedding, Michael; Harmar, Anthony J.

    2013-01-01

    In 2005, the International Union of Basic and Clinical Pharmacology Committee on Receptor Nomenclature and Drug Classification (NC-IUPHAR) published a catalog of all of the human gene sequences known or predicted to encode G protein-coupled receptors (GPCRs), excluding sensory receptors. This review updates the list of orphan GPCRs and describes the criteria used by NC-IUPHAR to recommend the pairing of an orphan receptor with its cognate ligand(s). The following recommendations are made for new receptor names based on 11 pairings for class A GPCRs: hydroxycarboxylic acid receptors [HCA1 (GPR81) with lactate, HCA2 (GPR109A) with 3-hydroxybutyric acid, HCA3 (GPR109B) with 3-hydroxyoctanoic acid]; lysophosphatidic acid receptors [LPA4 (GPR23), LPA5 (GPR92), LPA6 (P2Y5)]; free fatty acid receptors [FFA4 (GPR120) with omega-3 fatty acids]; chemerin receptor (CMKLR1; ChemR23) with chemerin; CXCR7 (CMKOR1) with chemokines CXCL12 (SDF-1) and CXCL11 (ITAC); succinate receptor (SUCNR1) with succinate; and oxoglutarate receptor [OXGR1 with 2-oxoglutarate]. Pairings are highlighted for an additional 30 receptors in class A where further input is needed from the scientific community to validate these findings. Fifty-seven human class A receptors (excluding pseudogenes) are still considered orphans; information has been provided where there is a significant phenotype in genetically modified animals. In class B, six pairings have been reported by a single publication, with 28 (excluding pseudogenes) still classified as orphans. Seven orphan receptors remain in class C, with one pairing described by a single paper. The objective is to stimulate research into confirming pairings of orphan receptors where there is currently limited information and to identify cognate ligands for the remaining GPCRs. Further information can be found on the IUPHAR Database website (http://www.iuphar-db.org). PMID:23686350

  17. Direct analysis of ultra-trace semiconductor gas by inductively coupled plasma mass spectrometry coupled with gas to particle conversion-gas exchange technique.

    PubMed

    Ohata, Masaki; Sakurai, Hiromu; Nishiguchi, Kohei; Utani, Keisuke; Günther, Detlef

    2015-09-03

    An inductively coupled plasma mass spectrometry (ICPMS) coupled with gas to particle conversion-gas exchange technique was applied to the direct analysis of ultra-trace semiconductor gas in ambient air. The ultra-trace semiconductor gases such as arsine (AsH3) and phosphine (PH3) were converted to particles by reaction with ozone (O3) and ammonia (NH3) gases within a gas to particle conversion device (GPD). The converted particles were directly introduced and measured by ICPMS through a gas exchange device (GED), which could penetrate the particles as well as exchange to Ar from either non-reacted gases such as an air or remaining gases of O3 and NH3. The particle size distribution of converted particles was measured by scanning mobility particle sizer (SMPS) and the results supported the elucidation of particle agglomeration between the particle converted from semiconductor gas and the particle of ammonium nitrate (NH4NO3) which was produced as major particle in GPD. Stable time-resolved signals from AsH3 and PH3 in air were obtained by GPD-GED-ICPMS with continuous gas introduction; however, the slightly larger fluctuation, which could be due to the ionization fluctuation of particles in ICP, was observed compared to that of metal carbonyl gas in Ar introduced directly into ICPMS. The linear regression lines were obtained and the limits of detection (LODs) of 1.5 pL L(-1) and 2.4 nL L(-1) for AsH3 and PH3, respectively, were estimated. Since these LODs revealed sufficiently lower values than the measurement concentrations required from semiconductor industry such as 0.5 nL L(-1) and 30 nL L(-1) for AsH3 and PH3, respectively, the GPD-GED-ICPMS could be useful for direct and high sensitive analysis of ultra-trace semiconductor gas in air.

  18. Magnetic field, additive and structural effects on the decay kinetics of micellized triplet radical pairs. Role of diffusion, spin-orbit coupling and paramagnetic relaxation

    NASA Astrophysics Data System (ADS)

    Levin, P. P.; Kuzmin, V. A.

    1992-05-01

    The geminate recombination kinetics of the radical pairs produced by quenching of the triplet aromatic ketones or quinones by 4-phenylphenol and 4-phenylaniline in aqueous micellar solutions of sodium alkyl sulfates in the presence of additives (ethanol, NaCl, bromo- and iodobenzenes, paramagnetic species) has been examined using the laser flash technique. The recombination rates increase as the micellar size in decreased. Application of an external magnetic field (0.45 T) results in the retardation of geminate recombination up to 25 times. The magnetic field effect is quenched by internal or even external heavy atoms as well as by paramagnetic species, including 3O 2. The magnetic field dependences and attendant regularities are considered in terms of a simple kinetic scheme, in which the singlet-triplet evolution in the separated states of a pair due to hyperfine coupling and relaxation mechanisms, as well as intersystem recombination due to the spin-orbit coupling in the contact states of a pair, are included as first-order processes. The corresponding kinetic parameters of the different pathways involved are also discussed.

  19. Bi-quadratic interlayer exchange coupling in Co{sub 2}MnSi/Ag/Co{sub 2}MnSi pseudo spin-valve

    SciTech Connect

    Goripati, Hari S.; Hono, K.; Hayashi, Masamitsu; Furubayashi, T.; Taniguchi, T.; Sukegawa, H.; Takahashi, Y. K.

    2011-12-15

    Bi-quadratic interlayer exchange coupling is found below 100 K in a Co{sub 2}MnSi/Ag/Co{sub 2}MnSi current-perpendicular-to-plane pseudo spin valves. The bi-quadratic coupling constant J{sub 2} was estimated to be {approx}-0.30 erg/cm{sup 2} at 5 K and the strong temperature dependence of the coupling strength points its likely origin to the ''loose spin'' model. Application of current of {approx}2 x 10{sup 7} A/cm{sup 2} below 100 K leads to an increase in the magnetoresistance (MR), indicating current induced antiparallel alignment of the two magnetic layers. These results strongly suggest that the presence of the bi-quadratic interlayer exchange coupling causes the reduction of the magnetoresistance at low temperature and illustrates the importance of understanding the influence of interlayer exchange coupling on magnetization configuration in magnetic nanostructures.

  20. Low-temperature, non-stoichiometric oxygen isotope exchange coupled to Fe(II)-goethite interactions

    SciTech Connect

    Frierdich, Andrew J.; Beard, Brian L.; Rosso, Kevin M.; Scherer, Michelle M.; Spicuzza, Michael J.; Valley, John W.; Johnson, Clark M.

    2015-07-01

    The oxygen isotope composition of natural iron oxide minerals has been widely used as a paleoclimate proxy. Interpretation of their stable isotope compositions, however, requires accurate knowledge of isotopic fractionation factors and an understanding of their isotopic exchange kinetics, the latter of which informs us how diagenetic processes may alter their isotopic compositions. Prior work has demonstrated that crystalline iron oxides do not significantly exchange oxygen isotopes with pure water at low temperature, which has restricted studies of isotopic fractionation factors to precipitation experiments or theoretical calculations. Using a double three-isotope method (¹⁸O-¹⁷O-¹⁶O and ⁵⁷Fe-⁵⁶Fe-⁵⁴Fe) we compare O and Fe isotope exchange kinetics, and demonstrate, for the first time, that O isotope exchange between structural O in crystalline goethite and water occurs in the presence of aqueous Fe(II) (Fe(II)aq) at ambient temperature (i.e., 22–50 °C). The three-isotope method was used to extrapolate partial exchange results to infer the equilibrium, mass-dependent isotope fractionations between goethite and water. In addition, this was combined with a reversal approach to equilibrium by reacting goethite in two unique waters that vary in composition by about 16‰ in ¹⁸O/¹⁶O ratios. Our results show that interactions between Fe(II)aq and goethite catalyzes O isotope exchange between the mineral and bulk fluid; no exchange (within error) is observed when goethite is suspended in ¹⁷O-enriched water in the absence of Fe(II)aq. In contrast, Fe(II)-catalyzed O isotope exchange is accompanied by significant changes in ¹⁸O/¹⁶O ratios. Despite significant O exchange, however, we observed disproportionate amounts of Fe versus O exchange, where Fe isotope exchange in goethite was roughly three times that of O. This disparity provides novel insight into the reactivity of oxide minerals in aqueous

  1. Molecular Basis for Differential Anion Binding and Proton Coupling in the Cl−/H+ Exchanger ClC-ec1

    PubMed Central

    Jiang, Tao; Han, Wei; Maduke, Merritt; Tajkhorshid, Emad

    2016-01-01

    Cl−/H+ transporters of the CLC superfamily form a ubiquitous class of membrane proteins that catalyze stoichiometrically coupled exchange of Cl− and H+ across biological membranes. CLC transporters exchange H+ for halides and certain polyatomic anions, but exclude cations, F−, and larger physiological anions, such as PO43− and SO42−. Despite comparable transport rates of different anions, the H+ coupling in CLC transporters varies significantly depending on the chemical nature of the transported anion. Although the molecular mechanism of exchange remains unknown, studies on bacterial ClC-ec1 transporter revealed that Cl− binding to the central anion-binding site (Scen) is crucial for the anion-coupled H+ transport. Here, we show that Cl−, F−, NO3−, and SCN− display distinct binding coordinations at the Scen site and are hydrated in different manners. Consistent with the observation of differential bindings, ClC-ec1 exhibits markedly variable ability to support the formation of the transient water wires, which are necessary to support the connection of the two H+ transfer sites (Gluin and Gluex), in the presence of different anions. While continuous water wires are frequently observed in the presence of physiologically transported Cl−, binding of F− or NO3− leads to the formation of pseudo-water-wires that are substantially different from the wires formed with Cl−. Binding of SCN−, however, eliminates the water wires altogether. These findings provide structural details of anion binding in ClC-ec1 and reveal a putative atomic-level mechanism for the decoupling of H+ transport to the transport of anions other than Cl−. PMID:26880377

  2. Molecular Basis for Differential Anion Binding and Proton Coupling in the Cl(-)/H(+) Exchanger ClC-ec1.

    PubMed

    Jiang, Tao; Han, Wei; Maduke, Merritt; Tajkhorshid, Emad

    2016-03-09

    Cl–/H+ transporters of the CLC superfamily form a ubiquitous class of membrane proteins that catalyze stoichiometrically coupled exchange of Cl– and H+ across biological membranes. CLC transporters exchange H+ for halides and certain polyatomic anions, but exclude cations, F–, and larger physiological anions, such as PO43– and SO42–. Despite comparable transport rates of different anions, the H+ coupling in CLC transporters varies significantly depending on the chemical nature of the transported anion. Although the molecular mechanism of exchange remains unknown, studies on bacterial ClC-ec1 transporter revealed that Cl– binding to the central anion-binding site (Scen) is crucial for the anion-coupled H+ transport. Here, we show that Cl–, F–, NO3–, and SCN– display distinct binding coordinations at the Scen site and are hydrated in different manners. Consistent with the observation of differential bindings, ClC-ec1 exhibits markedly variable ability to support the formation of the transient water wires, which are necessary to support the connection of the two H+ transfer sites (Gluin and Gluex), in the presence of different anions. While continuous water wires are frequently observed in the presence of physiologically transported Cl–, binding of F– or NO3– leads to the formation of pseudo-water-wires that are substantially different from the wires formed with Cl–. Binding of SCN–, however, eliminates the water wires altogether. These findings provide structural details of anion binding in ClC-ec1 and reveal a putative atomic-level mechanism for the decoupling of H+ transport to the transport of anions other than Cl–.

  3. Spin spring behavior in exchange coupled soft and high-coercivity hard ferromagnets.

    SciTech Connect

    Shull, R. D.; Shapiro, A. J.; Gornakov, V. S.; Nikitenko, V. I.; Jiang, J. S.; Kaper, H.; Leaf, G.; Bader, S. D.

    2000-11-01

    The magnetization reversal processes in an epitaxial Fe/Sm{sub 2}Co{sub 7} structure were investigated using the magneto-optical indicator film technique. The dependence of the magnitude and the orientation of the structure average magnetization have been studied on both cycling and rotating the external magnetic field. It was discovered that the magnetization reversal of the soft ferromagnet can proceed by formation of not only one-dimensional, but also two-dimensional, exchange spin springs. Experimental data is compared with a theoretical estimation of the rotational hysteresis loop for a spin system containing a one-dimensional exchange spring.

  4. Rogue-pair and dark-bright-rogue waves of the coupled nonlinear Schrödinger equations from inhomogeneous femtosecond optical fibers.

    PubMed

    Yomba, Emmanuel; Zakeri, Gholam-Ali

    2016-08-01

    The coupled inhomogeneous Schrödinger equations with a wide range of applications describing a field of pluses with the right and the left polarizations that take into account cross-phase modulations, stimulated Ramani scattering, and absorption effects are investigated. A combination of several different approaches is used in a novel way to obtain the explicit expressions for the rogue-pair and dark-bright-rogue waves. We study the dynamics of these structurally stable rogues and analyze the effects of a parameter that controls the region of stability that intrinsically connects the cross-phase modulation and other Kerr nonlinearity factors. The effects of the right and left polarizations on the shape of the rogue-pair and other solitary rogue waves are graphically analyzed. These rogue-pair waves are studied on periodic and non-periodic settings. We observe that rogue-pair wave from the right and left polarizations has a similar structure while the dark-bright-rogue waves have quite different intensity profiles.

  5. Rogue-pair and dark-bright-rogue waves of the coupled nonlinear Schrödinger equations from inhomogeneous femtosecond optical fibers

    NASA Astrophysics Data System (ADS)

    Yomba, Emmanuel; Zakeri, Gholam-Ali

    2016-08-01

    The coupled inhomogeneous Schrödinger equations with a wide range of applications describing a field of pluses with the right and the left polarizations that take into account cross-phase modulations, stimulated Ramani scattering, and absorption effects are investigated. A combination of several different approaches is used in a novel way to obtain the explicit expressions for the rogue-pair and dark-bright-rogue waves. We study the dynamics of these structurally stable rogues and analyze the effects of a parameter that controls the region of stability that intrinsically connects the cross-phase modulation and other Kerr nonlinearity factors. The effects of the right and left polarizations on the shape of the rogue-pair and other solitary rogue waves are graphically analyzed. These rogue-pair waves are studied on periodic and non-periodic settings. We observe that rogue-pair wave from the right and left polarizations has a similar structure while the dark-bright-rogue waves have quite different intensity profiles.

  6. Influence of intergranular exchange coupling on the magnetization dynamics of CoCrPt:SiO{sub 2} granular media

    SciTech Connect

    Brandt, R.; Schmidt, H.; Tibus, S.; Springer, F.; Fassbender, J.; Rohrmann, H.; Albrecht, M.

    2012-08-01

    We investigate the effect of Co{sup +} irradiation on the magnetization dynamics of CoCrPt:SiO{sub 2} granular media. Increasing irradiation levels reduce the saturation magnetization and effective anisotropy, which decrease the intrinsic magnetization precession frequency. Furthermore, increasing intergranular exchange coupling results in a qualitative change in the behavior of the magnetic material from a collection of individual grains to a homogeneous thin film, as evidenced in both the switching behavior and dynamics. The frequency change cannot be explained by single crystal macrospin modeling, and can only be reproduced by the inclusion of the dipolar effects and anisotropy distribution inherent in a granular medium.

  7. Measurement of the Stochastic Electromagnetic Field Coupling to an Unshielded Twisted Pair Cable with a Matched Termination

    NASA Astrophysics Data System (ADS)

    Magdowski, Mathias; Henning, Gerald; Vick, Ralf

    2016-05-01

    The coupling of stochastic electromagnetic fields into an unshielded twisted double-wire transmission line has been measured in a reverberation chamber. One end of the line features a matched load resistance and is therefore anechoic. With this chosen configuration, the influence of the pitch distance onto the frequency-dependent coupling can be clearly exposed. The measurement results confirm an existing simulation model that is based on transmission line theory and the plane wave integral representation.

  8. Holographic Screening Length on Parallel Motion of Quark-Antiquark Pair in Four Dimensional Strongly Coupled = 4 super-Yang-Mills plasma

    NASA Astrophysics Data System (ADS)

    Nata Atmaja, Ardian

    2014-10-01

    We study the screening length of a quark-antiquark pair moving in a strongly coupled hot plasma of = 4 super-Yang-Mills using AdS/CFT correspondence where the background metric is five dimensional AdS black hole. We take the string solution as such the separation length L of quark-antiquark pair is parallel to the string velocity v. The screening length and the bound energy are computed numerically using Mathematica. We find that the plots are bounded from below by some functions that are related to the momentum flow of the drag force configuration Pc. We compare the result by computing the screening length in the quark-antiquark reference frame by boosting the AdS black hole.

  9. Ultrathin Limit of Exchange Bias Coupling at Oxide Multiferroic/Ferromagnetic Interfaces

    DTIC Science & Technology

    2013-07-12

    control of exchange bias was also shown for an all oxide heterostructure consisting of BFO and La 0.7 Sr 0.3 MnO 3 (LSMO), [ 22 , 23 ] where epitaxial...drastically. This is generally interpreted by considering a strain-induced distortion of MnO 6 octahedra based on the Jahn-Teller distortion theory. [ 39

  10. Correlation between charge transfer and exchange coupling in carbon-based magnetic materials

    SciTech Connect

    Nguyen, Anh Tuan; Nguyen, Van Thanh; Nguyen, Huy Sinh; Pham, Thi Tuan Anh; Do, Viet Thang; Dam, Hieu Chi

    2015-10-15

    Several forms of carbon-based magnetic materials, i.e. single radicals, radical dimers, and alternating stacks of radicals and diamagnetic molecules, have been investigated using density-functional theory with dispersion correction and full geometry optimization. Our calculated results demonstrate that the C{sub 31}H{sub 15} (R{sub 4}) radical has a spin of ½. However, in its [R{sub 4}]{sub 2} dimer structure, the net spin becomes zero due to antiferromagnetic spin-exchange between radicals. To avoid antiferromagnetic spin-exchange of identical face-to-face radicals, eight alternating stacks, R{sub 4}/D{sub 2m}/R{sub 4} (with m = 3-10), were designed. Our calculated results show that charge transfer (Δn) between R{sub 4} radicals and the diamagnetic molecule D{sub 2m} occurs with a mechanism of spin exchange (J) in stacks. The more electrons that transfer from R{sub 4} to D{sub 2m}, the stronger the ferromagnetic spin-exchange in stacks. In addition, our calculated results show that Δn can be tailored by adjusting the electron affinity (E{sub a}) of D{sub 2m}. The correlation between Δn, E{sub a}, m, and J is discussed. These results give some hints for the design of new ferromagnetic carbon-based materials.

  11. Interplay of Rashba and sp-d exchange couplings in magnetic 2DEGs

    NASA Astrophysics Data System (ADS)

    Mireles, Francisco; Freire, Henrique H. P.; Egues, J. Carlos

    2006-03-01

    In diluted magnetic semiconductor (DMS) quantum wells the sp-d exchange interaction between the itinerant conduction electrons in the well and the localized electrons in the d orbitals of the Mn impurities gives rise to interesting spin-dependent physics [1]. Recently, the interplay of the Rashba spin-orbit and the sp-d exchange interactions in Mn-based wells has been recognized via Shubnikov-de-Haas measurements [2]. While the Rashba spin-orbit has been extensively studied in non-magnetic 2DEGs, its role in DMS systems with a competing sp-d exchange interaction has not yet been addressed theoretically. In this work we present a k.p derivation of an effective Hamiltonian for a Mn-based quantum well with competing Rashba and sp-d interactions, and show numerical results for the magnetoresistance ρxx of typical magnetic 2DEGs using our effective Hamiltonian model. Our results shows interesting beating patterns of the ρxx as a function of the temperature and carrier density which suggests a significant interplay between the spin-orbit and sp-d exchange interactions, as a recent experiment observes [2]. [1] J. C. Egues, PRL 78, 4578 (1998); H. J. P. Freire and J. C. Egues, cond-mat/0412491. [2] Y. S. Gui et al. EPL. 65, 393 (2004).

  12. Surface-coupled proton exchange of a membrane-bound proton acceptor.

    PubMed

    Sandén, Tor; Salomonsson, Lina; Brzezinski, Peter; Widengren, Jerker

    2010-03-02

    Proton-transfer reactions across and at the surface of biological membranes are central for maintaining the transmembrane proton electrochemical gradients involved in cellular energy conversion. In this study, fluorescence correlation spectroscopy was used to measure the local protonation and deprotonation rates of single pH-sensitive fluorophores conjugated to liposome membranes, and the dependence of these rates on lipid composition and ion concentration. Measurements of proton exchange rates over a wide proton concentration range, using two different pH-sensitive fluorophores with different pK(a)s, revealed two distinct proton exchange regimes. At high pH (> 8), proton association increases rapidly with increasing proton concentrations, presumably because the whole membrane acts as a proton-collecting antenna for the fluorophore. In contrast, at low pH (< 7), the increase in the proton association rate is slower and comparable to that of direct protonation of the fluorophore from the bulk solution. In the latter case, the proton exchange rates of the two fluorophores are indistinguishable, indicating that their protonation rates are determined by the local membrane environment. Measurements on membranes of different surface charge and at different ion concentrations made it possible to determine surface potentials, as well as the distance between the surface and the fluorophore. The results from this study define the conditions under which biological membranes can act as proton-collecting antennae and provide fundamental information on the relation between the membrane surface charge density and the local proton exchange kinetics.

  13. Stacked Micro Heat Exchange System for Optimized Thermal Coupling of MicroTEGs

    NASA Astrophysics Data System (ADS)

    Wojtas, N.; Grab, M.; Glatz, W.; Hierold, C.

    2013-07-01

    This study presents modeling and experimental results of micro thermoelectric generators (μTEGs) integrated into a multilayer micro heat exchange system. The multilayer configuration benefits from low heat transfer resistances at small fluid flow rates and at the same time from low required pumping powers. The compact stacked power device allows for high net output power per volume, and therefore a reduction in size, weight, and cost compared with conventional large-scale heat exchangers. The influence of the boundary conditions and the system design parameters on the net output power of the micro heat exchange system was investigated by simulation. The theoretical results showed a major impact of the microchannel dimensions and the μTEG thickness on the overall output performance of the system. By adapting the applied fluid flow rate, the system's net power output can be maximized for varying operating temperatures. Experimental measurements of the cross-flow micro heat exchange system were in good agreement with the performed simulations. A net μTEG output power of 62.9 mW/cm2 was measured for a double-layer system at an applied water inlet temperature difference of 60 K with a Bi2Te3 μTEG ( ZT of 0.12), resulting in a net volumetric efficiency factor of 37.2 W/m3/K2.

  14. Dynamics of the β2-adrenergic G-protein coupled receptor revealed by hydrogen-deuterium exchange

    PubMed Central

    Zhang, Xi; Chien, Ellen Y.T.; Chalmers, Michael J.; Pascal, Bruce D.; Gatchalian, Jovylyn; Stevens, Raymond C.; Griffin, Patrick R.

    2010-01-01

    To examine the molecular details of ligand activation of G-protein coupled receptor (GPCRs), emphasis has been placed on structure determination of these receptors with stabilizing ligands. Here we present the methodology for receptor dynamics characterization of the GPCR human β2 adrenergic receptor bound to the inverse agonist carazolol using the technique of amide hydrogen/deuterium exchange coupled with mass spectrometry (HDX MS). The HDX MS profile of receptor bound to carazolol is consistent with thermal parameter observations in the crystal structure and provides additional information in highly dynamic regions of the receptor and chemical modifications demonstrating the highly complementary nature of the techniques. Following optimization of HDX experimental conditions for this membrane protein, better than 89% sequence coverage was obtained for the receptor. The methodology presented paves the way for future analysis of β2AR bound to pharmacologically distinct ligands as well as analysis of other GPCR family members. PMID:20058880

  15. Experimental determination of next-nearest-neighbor interlayer exchange coupling in ferromagnetic GaMnAs/GaAs:Be multilayers

    SciTech Connect

    Lee, Hakjoon; Bac, Seul-Ki; Lee, Sangyeop; Choi, Seonghoon; Yoo, Taehee; Lee, Sanghoon; Liu, Xinyu; Furdyna, Jacek K.

    2015-11-09

    We report direct experimental determination of next-nearest-neighbor (NNN) interlayer exchange coupling (IEC) in antiferromagnetically coupled GaMnAs/GaAs:Be multilayers. Magnetoresistance in such multilayers shows step-like transitions as a function of applied magnetic field that corresponds to abrupt changes of spin configuration. By adjusting the field range, one obtains minor hysteresis loops that allow one to determine spin configurations occurring in the multilayer, which in turn can be used to obtain the ratio of NNN IEC to NN IEC. By using this method on a series of GaMnAs/GaAs:Be with different numbers of GaMnAs layers, we obtain this ratio to be 0.23, in good agreement with theoretical predictions.

  16. Experimental determination of next-nearest-neighbor interlayer exchange coupling in ferromagnetic GaMnAs/GaAs:Be multilayers

    NASA Astrophysics Data System (ADS)

    Lee, Hakjoon; Bac, Seul-Ki; Lee, Sangyeop; Choi, Seonghoon; Yoo, Taehee; Lee, Sanghoon; Liu, Xinyu; Furdyna, Jacek K.

    2015-11-01

    We report direct experimental determination of next-nearest-neighbor (NNN) interlayer exchange coupling (IEC) in antiferromagnetically coupled GaMnAs/GaAs:Be multilayers. Magnetoresistance in such multilayers shows step-like transitions as a function of applied magnetic field that corresponds to abrupt changes of spin configuration. By adjusting the field range, one obtains minor hysteresis loops that allow one to determine spin configurations occurring in the multilayer, which in turn can be used to obtain the ratio of NNN IEC to NN IEC. By using this method on a series of GaMnAs/GaAs:Be with different numbers of GaMnAs layers, we obtain this ratio to be 0.23, in good agreement with theoretical predictions.

  17. The couple that sings together stays together: duetting, aggression and extra-pair paternity in a promiscuous bird species.

    PubMed

    Baldassarre, Daniel T; Greig, Emma I; Webster, Michael S

    2016-02-01

    When individuals mate outside the pair bond, males should employ behaviours such as aggression or vocal displays (e.g. duetting) that help assure paternity of the offspring they care for. We tested whether male paternity was associated with aggression or duetting in the red-backed fairy-wren, a species exhibiting high rates of extra-pair paternity. During simulated territorial intrusions, aggression and duetting were variable among and repeatable within males, suggesting behavioural consistency of individuals. Males with quicker and stronger duet responses were cuckolded less often than males with slower and weaker responses. In contrast, physical aggression was not correlated with male paternity. These results suggest that either acoustic mate guarding or male-female vocal negotiations via duetting lead to increased paternity assurance, whereas physical aggression does not.

  18. The couple that sings together stays together: duetting, aggression and extra-pair paternity in a promiscuous bird species

    PubMed Central

    Greig, Emma I.

    2016-01-01

    When individuals mate outside the pair bond, males should employ behaviours such as aggression or vocal displays (e.g. duetting) that help assure paternity of the offspring they care for. We tested whether male paternity was associated with aggression or duetting in the red-backed fairy-wren, a species exhibiting high rates of extra-pair paternity. During simulated territorial intrusions, aggression and duetting were variable among and repeatable within males, suggesting behavioural consistency of individuals. Males with quicker and stronger duet responses were cuckolded less often than males with slower and weaker responses. In contrast, physical aggression was not correlated with male paternity. These results suggest that either acoustic mate guarding or male–female vocal negotiations via duetting lead to increased paternity assurance, whereas physical aggression does not. PMID:26911342

  19. In situ ion exchange synthesis of strongly coupled Ag@AgCl/g-C₃N₄ porous nanosheets as plasmonic photocatalyst for highly efficient visible-light photocatalysis.

    PubMed

    Zhang, Shouwei; Li, Jiaxing; Wang, Xiangke; Huang, Yongshun; Zeng, Meiyi; Xu, Jinzhang

    2014-12-24

    A novel efficient Ag@AgCl/g-C3N4 plasmonic photocatalyst was synthesized by a rational in situ ion exchange approach between exfoliated g-C3N4 nanosheets with porous 2D morphology and AgNO3. The as-prepared Ag@AgCl-9/g-C3N4 plasmonic photocatalyst exhibited excellent photocatalytic performance under visible light irradiation for rhodamine B degradation with a rate constant of 0.1954 min(-1), which is ∼41.6 and ∼16.8 times higher than those of the g-C3N4 (∼0.0047 min(-1)) and Ag/AgCl (∼0.0116 min(-1)), respectively. The degradation of methylene blue, methyl orange, and colorless phenol further confirmed the broad spectrum photocatalytic degradation abilities of Ag@AgCl-9/g-C3N4. These results suggested that an integration of the synergetic effect of suitable size plasmonic Ag@AgCl and strong coupling effect between the Ag@AgCl nanoparticles and the exfoliated porous g-C3N4 nanosheets was superior for visible-light-responsive and fast separation of photogenerated electron-hole pairs, thus significantly improving the photocatalytic efficiency. This work may provide a novel concept for the rational design of stable and high performance g-C3N4-based plasmonic photocatalysts for unique photochemical reaction.

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

    SciTech Connect

    Morozov, Vitaly A.; Petrova, Marina V.; Lukzen, Nikita N.

    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” 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.

  1. Domain-wall velocities of up to 750 m s(-1) driven by exchange-coupling torque in synthetic antiferromagnets.

    PubMed

    Yang, See-Hun; Ryu, Kwang-Su; Parkin, Stuart

    2015-03-01

    The operation of racetrack memories is based on the motion of domain walls in atomically thin, perpendicularly magnetized nanowires, which are interfaced with adjacent metal layers with high spin-orbit coupling. Such domain walls have a chiral Néel structure and can be moved efficiently by electrical currents. High-capacity racetrack memory requires closely packed domain walls, but their density is limited by dipolar coupling from their fringing magnetic fields. These fields can be eliminated using a synthetic antiferromagnetic structure composed of two magnetic sub-layers, exchange-coupled via an ultrathin antiferromagnetic-coupling spacer layer. Here, we show that nanosecond-long current pulses can move domain walls in synthetic antiferromagnetic racetracks that have almost zero net magnetization. The domain walls can be moved even more efficiently and at much higher speeds (up to ∼750 m s(-1)) compared with similar racetracks in which the sub-layers are coupled ferromagnetically. This is due to a stabilization of the Néel domain wall structure, and an exchange coupling torque that is directly proportional to the strength of the antiferromagnetic exchange coupling between the two sub-layers. Moreover, the dependence of the wall velocity on the magnetic field applied along the nanowire is distinct from that of the single-layer racetrack due to the exchange coupling torque. The high domain wall velocities in racetracks that have no net magnetization allow for densely packed yet highly efficient domain-wall-based spintronics.

  2. Domain-wall velocities of up to 750 m s-1 driven by exchange-coupling torque in synthetic antiferromagnets

    NASA Astrophysics Data System (ADS)

    Yang, See-Hun; Ryu, Kwang-Su; Parkin, Stuart

    2015-03-01

    The operation of racetrack memories is based on the motion of domain walls in atomically thin, perpendicularly magnetized nanowires, which are interfaced with adjacent metal layers with high spin-orbit coupling. Such domain walls have a chiral Néel structure and can be moved efficiently by electrical currents. High-capacity racetrack memory requires closely packed domain walls, but their density is limited by dipolar coupling from their fringing magnetic fields. These fields can be eliminated using a synthetic antiferromagnetic structure composed of two magnetic sub-layers, exchange-coupled via an ultrathin antiferromagnetic-coupling spacer layer. Here, we show that nanosecond-long current pulses can move domain walls in synthetic antiferromagnetic racetracks that have almost zero net magnetization. The domain walls can be moved even more efficiently and at much higher speeds (up to ˜750 m s-1) compared with similar racetracks in which the sub-layers are coupled ferromagnetically. This is due to a stabilization of the Néel domain wall structure, and an exchange coupling torque that is directly proportional to the strength of the antiferromagnetic exchange coupling between the two sub-layers. Moreover, the dependence of the wall velocity on the magnetic field applied along the nanowire is distinct from that of the single-layer racetrack due to the exchange coupling torque. The high domain wall velocities in racetracks that have no net magnetization allow for densely packed yet highly efficient domain-wall-based spintronics.

  3. Origin of the exchange bias training effects in magnetically coupled soft/hard synthetic bilayers at low temperature

    NASA Astrophysics Data System (ADS)

    Yalçın, Orhan; Ünlüer, Şahin; Kazan, Sinan; Şahingöz, Recep

    2015-02-01

    Hysteresis loops of the nanoscale magnetic layer Co90Fe10 and Ni81Fe19 and bilayer Co90Fe10/Ni81Fe19 and Ni81Fe19/Co90Fe10 films were measured as a function of external dc magnetic field and the thickness dependence of these films were plotted as a function of temperature. Time evolution of the minor/middle/major hysteresis loops of 5/5 nm-thick Ni81Fe19/Co90Fe10 monolayer have been observed at 10 K. The spin valve, exchange bias training and Barkhausen effects for magnetic layer and bilayer films have been analysed at various temperatures, thicknesses and different orientations according to the substrate. The exchange-bias training effects have been observed only in positive magnetization region. Origin of the exchange-bias training effects and asymmetric hysteresis loops are related to the relaxation mechanism of a pinning layer in magnetically coupled soft/hard bilayers.

  4. Exchange-coupling interaction in nanocomposite SrFe12O19/gamma- Fe2O3 permanent ferrites

    NASA Astrophysics Data System (ADS)

    Liu, Xiansong; Zhong, Wei; Gu, Benxi; Du, Youwei

    2002-07-01

    Nanocomposite SrFe12O19/gamma-Fe2O3 permanent ferrites have been prepared by the sol-gel method and their structure and magnetic properties have been analyzed by x-ray diffraction, transmission electron microscopy, and vibrating sample magnetometer. When thermal treatment temperature is below 800 degC, the samples pressed into a flake exhibit exchange-coupling interaction between the two nanostructured phases of gamma-Fe2O3 and SrFe12O19. The flake sample treated at 800 degC produces an isotropic nanocomposite with a intrinsic coercivity of 6015 Oe, a maximum magnetization of 75.6 emu/g and a maximum energy product of 1.87 MGOe as compared with the powder sample of 6400 Oe, 75.9 emu/g, and 1.52 MGOe, respectively. The exchange-coupling interaction and the enhancement of isotropic (BH)max in nanocomposite SrFe12O19/gamma-Fe2O3 permanent ferrites have been discussed.

  5. Explicitly-correlated ring-coupled-cluster-doubles theory: Including exchange for computations on closed-shell systems

    NASA Astrophysics Data System (ADS)

    Hehn, Anna-Sophia; Holzer, Christof; Klopper, Wim

    2016-11-01

    Random-phase-approximation (RPA) methods have proven to be powerful tools in electronic-structure theory, being non-empirical, computationally efficient and broadly applicable to a variety of molecular systems including small-gap systems, transition-metal compounds and dispersion-dominated complexes. Applications are however hindered due to the slow basis-set convergence of the electron-correlation energy with the one-electron basis. As a remedy, we present approximate explicitly-correlated RPA approaches based on the ring-coupled-cluster-doubles formulation including exchange contributions. Test calculations demonstrate that the basis-set convergence of correlation energies is drastically accelerated through the explicitly-correlated approach, reaching 99% of the basis-set limit with triple-zeta basis sets. When implemented in close analogy to early work by Szabo and Ostlund [36], the new explicitly-correlated ring-coupled-cluster-doubles approach including exchange has the perspective to become a valuable tool in the framework of symmetry-adapted perturbation theory (SAPT) for the computation of dispersion energies of molecular complexes of weakly interacting closed-shell systems.

  6. Exchange-bias-like coupling in a ferrimagnetic Fe/Tb multilayer

    NASA Astrophysics Data System (ADS)

    Paul, Amitesh; Mukherjee, Saumya; Kreuzpaintner, Wolfgang; Böni, Peter

    2014-04-01

    Field cooling of a transition metal-rare earth (TM-RE) Fe/Tb-multilayer system is shown to form a double hysteresis loop with exchange-bias-like shifts along and opposite to the field cooling axis below the ordering temperature of the RE. The measurement of the polarized neutron reflectivity at various applied fields confirms an antiferromagnetic alignment between the individual layers of Fe and Tb associated with a significant value of the magnetic moment for the Tb layers, even at room temperature. We attribute the shifts of the hysteresis loops to the formation of 2π-domain walls by the interface moments that are pinned by the magnetically hard Tb layers forming bidomainlike states in this layered artificial ferrimagnetic system. We conclude that the exchange bias in Fe/Tb-multilayers, the RE layers being on either sides of the TM layers, is caused by the formation of 2π-domain walls in the Fe layers thus excluding an explanation in terms of π-domain walls, which are believed to be responsible for the exchange bias in other RE-TM bilayer systems.

  7. Relaxation dynamics and coherent energy exchange in coupled vibration-cavity polaritons (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Simpkins, Blake S.; Fears, Kenan P.; Dressick, Walter J.; Dunkelberger, Adam D.; Spann, Bryan T.; Owrutsky, Jeffrey C.

    2016-09-01

    Coherent coupling between an optical transition and confined optical mode have been investigated for electronic-state transitions, however, only very recently have vibrational transitions been considered. Here, we demonstrate both static and dynamic results for vibrational bands strongly coupled to optical cavities. We experimentally and numerically describe strong coupling between a Fabry-Pérot cavity and carbonyl stretch ( 1730 cm 1) in poly-methylmethacrylate and provide evidence that the mixed-states are immune to inhomogeneous broadening. We investigate strong and weak coupling regimes through examination of cavities loaded with varying concentrations of a urethane monomer. Rabi splittings are in excellent agreement with an analytical description using no fitting parameters. Ultrafast pump-probe measurements reveal transient absorption signals over a frequency range well-separated from the vibrational band, as well as drastically modified relaxation rates. We speculate these modified kinetics are a consequence of the energy proximity between the vibration-cavity polariton modes and excited state transitions and that polaritons offer an alternative relaxation path for vibrational excitations. Varying the polariton energies by angle-tuning yields transient results consistent with this hypothesis. Furthermore, Rabi oscillations, or quantum beats, are observed at early times and we see evidence that these coherent vibration-cavity polariton excitations impact excited state population through cavity losses. Together, these results indicate that cavity coupling may be used to influence both excitation and relaxation rates of vibrations. Opening the field of polaritonic coupling to vibrational species promises to be a rich arena amenable to a wide variety of infrared-active bonds that can be studied in steady state and dynamically.

  8. Preliminary Design of a SP-100/Stirling Radiatively Coupled Heat Exchanger

    NASA Technical Reports Server (NTRS)

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

    1995-01-01

    Several methods for coupling the SP-100 space nuclear reactor to the NASA Lewis Research Center's Free Piston Stirling Power Convertor (FPSPC) are presented. A 25 kWe, dual opposed Stirling convertor configuration is used in these designs. The concepts use radiative coupling between the SP-100 lithium loop and the sodium heat pipe of the Stirling convertor to transfer the heat from the reactor to the convertor. Four separate configurations are presented. Masses for the four designs vary from 41 to 176 kgs. Each design's structure, heat transfer characteristics, and heat pipe performance are analytically modeled.

  9. A truncation hierarchy of coupled cluster models of strongly correlated systems based on perfect-pairing references: The singles+doubles models

    NASA Astrophysics Data System (ADS)

    Parkhill, John A.; Head-Gordon, Martin

    2010-09-01

    Paired, active-space treatments of static correlation are augmented with additional amplitudes to produce a hierarchy of parsimonious and efficient cluster truncations that approximate the total energy. The number of parameters introduced in these models grow with system size in a tractable way: two powers larger than the static correlation model it is built upon: for instance cubic for the models built on perfect pairing, fourth order for a perfect quadruples (PQ) reference, and fifth order for the models built on perfect hextuples. These methods are called singles+doubles (SD) corrections to perfect pairing, PQ, perfect hextuples, and two variants are explored. An implementation of the SD methods is compared to benchmark results for F2 and H2O dissociation problems, the H4 and H8 model systems, and the insertion of beryllium into hydrogen. In the cases examined even the quartic number of parameters associated with PQSD is able to provide results which meaningfully improve on coupled-cluster singles doubles (CCSD) (which also has quartic amplitudes) and compete with existing multi-reference alternatives.

  10. Dislocation network with pair-coupling structure in {111} γ/γ′ interface of Ni-based single crystal superalloy

    PubMed Central

    Ru, Yi; Li, Shusuo; Zhou, Jian; Pei, Yanling; Wang, Hui; Gong, Shengkai; Xu, Huibin

    2016-01-01

    The γ/γ′ interface dislocation network is reported to improve the high temperature creep resistance of single crystal superalloys and is usually found to deposit in {001} interface. In this work, a new type of dislocation network was found in {111} γ/γ′ interface at a single crystal model superalloy crept at 1100 °C/100 MPa. The dislocations in the network are screw with Burgers vectors of 1/2 a<110> and most interestingly, they exhibit a pair-coupling structure. Further investigation indicates that the formation of {111} interface dislocation network occurs when the γ′ raft structure begins to degrade by the dislocations cutting into the rafted γ′ through the interface. In this condition, the pair-coupling structure is established by the dislocations gliding in a single {111} plane of γ′, in order to remove the anti-phase boundary in γ′; these dislocations also act as diffusion channels for dissolving of the γ′ particle that is unstable under the interfacial stress from lattice misfit, which leads to the formation of {111}-type zigzag interface. The formation of this network arises as a consequence of more negative misfit, low-alloying γ′ particle and proper test conditions of temperature and stress. PMID:27511822

  11. Modified relaxation dynamics and coherent energy exchange in coupled vibration-cavity polaritons

    PubMed Central

    Dunkelberger, A. D.; Spann, B. T.; Fears, K. P.; Simpkins, B. S.; Owrutsky, J. C.

    2016-01-01

    Coupling vibrational transitions to resonant optical modes creates vibrational polaritons shifted from the uncoupled molecular resonances and provides a convenient way to modify the energetics of molecular vibrations. This approach is a viable method to explore controlling chemical reactivity. In this work, we report pump–probe infrared spectroscopy of the cavity-coupled C–O stretching band of W(CO)6 and the direct measurement of the lifetime of a vibration-cavity polariton. The upper polariton relaxes 10 times more quickly than the uncoupled vibrational mode. Tuning the polariton energy changes the polariton transient spectra and relaxation times. We also observe quantum beats, so-called vacuum Rabi oscillations, between the upper and lower vibration-cavity polaritons. In addition to establishing that coupling to an optical cavity modifies the energy-transfer dynamics of the coupled molecules, this work points out the possibility of systematic and predictive modification of the excited-state kinetics of vibration-cavity polariton systems. PMID:27874010

  12. Properties of easy-plane/perpendicular magnetic anisotropy bilayers with varied interlayer exchange coupling

    NASA Astrophysics Data System (ADS)

    Fallarino, Lorenzo; Sluka, Volker; Kardasz, Bartek; Pinarbasi, Mustafa; Kent, Andrew D.

    We explore the possibility of an easy-cone ground state in coupled easy plane/easy axis magnetic bilayers. The samples consist of a Co/Ni multilayer with perpendicular magnetic anisotropy and a CoFe layer with easy-plane anisotropy separated by a variable thickness Ru layer. Using ferromagnetic resonance spectroscopy, we characterize the magnetic behavior of the coupled thin films for different Ru thicknesses by determining the resonance fields for both the acoustic and optical FMR modes. In particular, we observe a gap in the resonance field opening up between the two modes in angular-dependent FMR, which is direct evidence for the presence of interlayer coupling. Quantitative comparisons with a theoretical model indicate that by varying the Ru thickness the coupling strength can be tuned continuously from ferromagnetic to the anti-ferromagnetic. These results are consistent with a canted magnetic ground state in zero field, a state of interest for applications in spin-torque devices, such as current tunable spin-torque oscillators. Supported by NSF-DMR1309202 and Spin-Transfer Technologies Inc.

  13. Ligation-state hydrogen exchange: coupled binding and folding equilibria in ribonuclease P protein.

    PubMed

    Henkels, Christopher H; Oas, Terrence G

    2006-06-21

    Bacillus subtilis ribonuclease P protein (P protein) is predominantly unfolded (D) at physiological pH and low ionic strength; however, small molecule anionic ligands (e.g., sulfate) directly bind to and stabilize the folded state (NL2). Because the D + 2L <--> NL2 transition is experimentally two-state, high-energy states such as the singly bound, folded species (NL) and the unliganded folded species (N) are generally difficult to detect at equilibrium. To study the conformational properties of these ensembles, NMR-detected amide hydrogen exchange (HX) rates of P protein were measured at four sulfate (i.e., ligand) concentrations, a method we denote "ligation-state hydrogen exchange". The ligand concentration dependence of the HX rate of 47 residues was fit to a model with four possible HX pathways, corresponding to the local and/or global opening reactions from NL2 and NL, the local opening of N, and the global opening of N to D. Data analysis permits the calculation of the residue-specific free energy of opening from each ensemble as well as the fractional amide HX flux through each pathway. Results indicate that the predominant route of HX is through the NL and N states, which represent only 0.45% and 0.0005% of the total protein population in 20 mM sodium sulfate, respectively. Despite the low population of N, a region of protected amides was identified. Therefore, exchange through unliganded forms must be accounted for prior to the interpretation of HX-based protein-interaction studies. We offer a simple test to determine if HX occurs through the liganded or unliganded form.

  14. Orientation-modulated exchange coupling in La0.67Ca0.33MnO3/CaMnO3 bilayer films

    NASA Astrophysics Data System (ADS)

    Wang, F.; Bai, Y.; Liu, W.; Zhang, H. R.; Li, S. K.; Dai, Z. M.; Ma, S.; Zhao, X. G.; Wang, S. C.; Wang, Z. J.; Zhang, Z. D.

    2017-04-01

    Epitaxial La0.67Ca0.33MnO3/CaMnO3 (LCMO/CMO) bilayers and the reference single layers were deposited by pulsed laser deposition on (001)- and (110)-oriented SrTiO3 (STO) substrates, allowing us to perform a detailed study of the dependence of exchange coupling on crystal orientations. It is found that the exchange bias (coercive) field of the (110)-oriented LCMO/CMO bilayer are decreased (increased) compared to that of (001)-oriented bilayer, due to the enhanced (weakened) Mn3+-Mn4+ ferromagnetic double-exchange interaction of LCMO layer. It is clear that the spin flop coupling that leads to the enhanced coercivity and the spin glass state that results in the exchange bias effect can coexist and are determined by the competition between Mn3+-Mn4+ ferromagnetic double-exchange and Mn4+-Mn4+ antiferromagnetic super-exchange interactions at the interface. We propose that strong Mn3+-Mn4+ ferromagnetic double-exchange interaction facilitates the existence of spin flop coupling, not the formation of spin glass state at the LCMO/CMO interface.

  15. 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.

  16. Exchange coupling and switching fields of RE—TM double and triple layer stacks for direct overwrite

    NASA Astrophysics Data System (ADS)

    Raasch, D.; Wierenga, H.

    1997-04-01

    The recording properties of common single layer magneto-optical (MO) disks can be improved by introducing exchange coupled rare-earth (RE) transition-metal (TM) films, both from the point of view of capacity and data transfer rate. Direct overwrite (DOW) is a method to double the data transfer rate during writing, because the write process of new bits and the erase process of old bits is performed simultaneously. MO multilayer stacks must exhibit exchange coupling in order to be suitable for DOW. The switching fields of each layer depend on coercive energy, magnetic field energy and the energy of the interface wall between coupled layers. In this paper we discuss the dependence of switching fields on layer thickness and wall energy σw for several double and triple layer stacks. The memory and reference layers are TbFeCo and DyFeCo, respectively. Triple layer stacks have an intermediate layer (GdFe and GdFeCo) to adjust the wall energy. DOW presupposes a weak coupling at 300 K and a strong coupling at higher temperatures. This requires a very thick reference layer in double layer stacks, causing excessive heat capacities. However, for triple layers the DOW demands are met in much thinner stacks as the wall energy is adjusted through the intermediate layer. The wall energy of the intermediate layer is determined by its anisotropy. We studied the anisotropy of evaporated GdFe, GdCo and GdFeCo films as a function of composition. GdCo showed only in-plane anisotropy, while GdFe was perpendicularly magnetized for Fe contents up to 87 at%. Adding Co to GdFe leads to a layer with a temperature dependent easy axis. The carrier-to-noise ratio (CNR) of a series of magneto-optical disks, both double and triple layer stacks, was determined. The maximum CNR of 51.4 dB is comparable to results on a single layer disk with the same memory layer. On triple layer stacks a CNR > 45 dB could be written at a laser power below 9 mW.

  17. Exchange-coupled fct-FePd/α-Fe nanocomposite magnets converted from Pd/Fe3O4 core/shell nanoparticles.

    PubMed

    Liu, Fei; Dong, Yunhe; Yang, Wenlong; Yu, Jing; Xu, Zhichuan; Hou, Yanglong

    2014-11-10

    We report the controlled synthesis of exchange-coupled face-centered tetragonal (fct) FePd/α-Fe nanocomposite magnets with variable Fe concentration. The composite was converted from Pd/Fe3O4 core/shell nanoparticles through a high-temperature annealing process in a reducing atmosphere. The shell thickness of core/shell Pd/Fe3O4 nanoparticles could be readily tuned, and subsequently the concentration of Fe in nanocomposite magnets was controlled. Upon annealing reduction, the hard magnetic fct-FePd phase was formed by the interdiffusion between reduced α-Fe and face-centered cubic (fcc) Pd, whereas the excessive α-Fe remained around the fct-FePd grains, realizing exchange coupling between the soft magnetic α-Fe and hard magnetic fct-FePd phases. Magnetic measurements showed variation in the magnetic properties of the nanocomposite magnets with different compositions, indicating distinct exchange coupling at the interfaces. The coercivity of the exchange-coupled nanocomposites could be tuned from 0.7 to 2.8 kOe and the saturation magnetization could be controlled from 93 to 160 emu g(-1). This work provides a bottom-up approach using exchange-coupled nanocomposites for engineering advanced permanent magnets with controllable magnetic properties.

  18. On-line cation-exchange preconcentration and capillary electrophoresis coupled by tee joint interface.

    PubMed

    Zhang, Zhao-Xiang; He, You-Zhao

    2005-02-25

    An on-line preconcentration method based on ion exchange solid phase extraction was developed for the determination of cationic analytes in capillary electrophoresis (CE). The preconcentration-separation system consisted of a preconcentration capillary bonded with carboxyl cation-exchange stationary phase, a separation capillary for zone electrophoresis and a tee joint interface of the capillaries. Two capillaries were connected closely inside a 0.3 mm i.d. polytetrafluoroethylene tube with a side opening and fixed together by the interface. The preparations of the preconcentration capillaries and interface were described in detail in this paper. The on-line preconcentration and separation procedure of the analysis system included washing and conditioning the capillaries, loading analytes, filling with buffer solution, eluting analytes and separating by capillary zone electrophoresis (CZE). Several analysis parameters, including sample loading flow rate and time, eluting solution and volume, inner diameter and length of preconcentration capillary etc., were investigated. The proposed method enhanced the detection sensitivity of CE-UV about 5000 times for propranolol and metoprolol compared with normally electrokinetic injection. The detection limits of propranolol and metoprolol were 0.02 and 0.1 microg/L with the proposed method respectively, whereas those were 0.1 and 0.5 mg/L with conventional electrokinetic injection. The experiment results demonstrate that the proposed technique can increase the preconcentration factor evidently.

  19. Hydrated fractions of cellulosics probed by infrared spectroscopy coupled with dynamics of deuterium exchange.

    PubMed

    Driemeier, Carlos; Mendes, Fernanda M; Ling, Liu Yi

    2015-08-20

    This article presents a novel method to selectively probe the non-crystalline, hydrated fractions of cellulosic biomass. The method is based on time-resolved infrared spectra analyzed to provide information on spectral and dynamical features of deuterium exchange (OH → OD) in D2O atmosphere. We assign deuterium exchange spectral regions (700-3800 cm(-1)) and explore changes due to relative humidity, different cellulosic samples, and infrared polarization. Here, two results are highlighted. First, a wide range of celluloses isolated from plants show remarkable spectral similarities whatever the relative amounts of cellulose and xylan. This result supports an inherent type of hydrated disorder which is mostly insensitive to the molecular identities of the associated polysaccharides. Second, polarized infrared analysis of cotton reveals hydrated cellulose having chains preferentially aligned with those of crystals, while the hydroxyls of hydrated cellulose present much more randomized orientation. Our results provide new insights on molecular and group orientation and on hydrogen bonding in hydrated fractions of cellulosic biomass.

  20. The effect of pH on the exchangeability with deuterium of protons coupled to molybdenum(V) in the active and the desulpho forms of xanthine oxidase.

    PubMed Central

    Malthouse, J P; Bray, R C

    1983-01-01

    The effect of pH variation on the exchangeability with deuterium of protons strongly coupled to Mo(V) in the active and desulpho forms of xanthine oxidase was studied by e.p.r. and rapid freezing, in extension of the work of Gutteridge, Tanner & Bray [Biochem. J. (1978) 175, 887-897]. Above neutrality, exchange rates increased with increasing pH. Detailed studies were made on the desulpho enzyme under a variety of conditions, and exchange rate constants at 22 degrees C ranged from 0.16s -1 at pH 6.6 to 1.6s -1 at pH 11.3. The mechanism of proton exchange in the enzyme is discussed. The interpretation by the above workers that the strongly coupled proton of the active enzyme is on sulphur and that of the desulpho enzyme is on oxygen remains valid (and is in agreement with other work), as do their proposals for the structures of the protonated and deprotonated species. However, pK values cannot be calculated from the exchange data. It is likely that the relatively low rates of exchange observed are due to the difference of structure between the protonated and the deprotonated forms. In the case of the desulpho enzyme, an exchange mechanism, which involves the proton exchanging both as such and along with oxygen in the form of a hydroxyl ion, is discussed. PMID:6312970

  1. Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

    NASA Astrophysics Data System (ADS)

    Riplinger, Christoph; Pinski, Peter; Becker, Ute; Valeev, Edward F.; Neese, Frank

    2016-01-01

    Domain based local pair natural orbital coupled cluster theory with single-, double-, and perturbative triple excitations (DLPNO-CCSD(T)) is a highly efficient local correlation method. It is known to be accurate and robust and can be used in a black box fashion in order to obtain coupled cluster quality total energies for large molecules with several hundred atoms. While previous implementations showed near linear scaling up to a few hundred atoms, several nonlinear scaling steps limited the applicability of the method for very large systems. In this work, these limitations are overcome and a linear scaling DLPNO-CCSD(T) method for closed shell systems is reported. The new implementation is based on the concept of sparse maps that was introduced in Part I of this series [P. Pinski, C. Riplinger, E. F. Valeev, and F. Neese, J. Chem. Phys. 143, 034108 (2015)]. Using the sparse map infrastructure, all essential computational steps (integral transformation and storage, initial guess, pair natural orbital construction, amplitude iterations, triples correction) are achieved in a linear scaling fashion. In addition, a number of additional algorithmic improvements are reported that lead to significant speedups of the method. The new, linear-scaling DLPNO-CCSD(T) implementation typically is 7 times faster than the previous implementation and consumes 4 times less disk space for large three-dimensional systems. For linear systems, the performance gains and memory savings are substantially larger. Calculations with more than 20 000 basis functions and 1000 atoms are reported in this work. In all cases, the time required for the coupled cluster step is comparable to or lower than for the preceding Hartree-Fock calculation, even if this is carried out with the efficient resolution-of-the-identity and chain-of-spheres approximations. The new implementation even reduces the error in absolute correlation energies by about a factor of two, compared to the already accurate previous

  2. Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory.

    PubMed

    Riplinger, Christoph; Pinski, Peter; Becker, Ute; Valeev, Edward F; Neese, Frank

    2016-01-14

    Domain based local pair natural orbital coupled cluster theory with single-, double-, and perturbative triple excitations (DLPNO-CCSD(T)) is a highly efficient local correlation method. It is known to be accurate and robust and can be used in a black box fashion in order to obtain coupled cluster quality total energies for large molecules with several hundred atoms. While previous implementations showed near linear scaling up to a few hundred atoms, several nonlinear scaling steps limited the applicability of the method for very large systems. In this work, these limitations are overcome and a linear scaling DLPNO-CCSD(T) method for closed shell systems is reported. The new implementation is based on the concept of sparse maps that was introduced in Part I of this series [P. Pinski, C. Riplinger, E. F. Valeev, and F. Neese, J. Chem. Phys. 143, 034108 (2015)]. Using the sparse map infrastructure, all essential computational steps (integral transformation and storage, initial guess, pair natural orbital construction, amplitude iterations, triples correction) are achieved in a linear scaling fashion. In addition, a number of additional algorithmic improvements are reported that lead to significant speedups of the method. The new, linear-scaling DLPNO-CCSD(T) implementation typically is 7 times faster than the previous implementation and consumes 4 times less disk space for large three-dimensional systems. For linear systems, the performance gains and memory savings are substantially larger. Calculations with more than 20 000 basis functions and 1000 atoms are reported in this work. In all cases, the time required for the coupled cluster step is comparable to or lower than for the preceding Hartree-Fock calculation, even if this is carried out with the efficient resolution-of-the-identity and chain-of-spheres approximations. The new implementation even reduces the error in absolute correlation energies by about a factor of two, compared to the already accurate

  3. Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

    SciTech Connect

    Riplinger, Christoph; Pinski, Peter; Becker, Ute; Neese, Frank E-mail: evaleev@vt.edu; Valeev, Edward F. E-mail: evaleev@vt.edu

    2016-01-14

    Domain based local pair natural orbital coupled cluster theory with single-, double-, and perturbative triple excitations (DLPNO-CCSD(T)) is a highly efficient local correlation method. It is known to be accurate and robust and can be used in a black box fashion in order to obtain coupled cluster quality total energies for large molecules with several hundred atoms. While previous implementations showed near linear scaling up to a few hundred atoms, several nonlinear scaling steps limited the applicability of the method for very large systems. In this work, these limitations are overcome and a linear scaling DLPNO-CCSD(T) method for closed shell systems is reported. The new implementation is based on the concept of sparse maps that was introduced in Part I of this series [P. Pinski, C. Riplinger, E. F. Valeev, and F. Neese, J. Chem. Phys. 143, 034108 (2015)]. Using the sparse map infrastructure, all essential computational steps (integral transformation and storage, initial guess, pair natural orbital construction, amplitude iterations, triples correction) are achieved in a linear scaling fashion. In addition, a number of additional algorithmic improvements are reported that lead to significant speedups of the method. The new, linear-scaling DLPNO-CCSD(T) implementation typically is 7 times faster than the previous implementation and consumes 4 times less disk space for large three-dimensional systems. For linear systems, the performance gains and memory savings are substantially larger. Calculations with more than 20 000 basis functions and 1000 atoms are reported in this work. In all cases, the time required for the coupled cluster step is comparable to or lower than for the preceding Hartree-Fock calculation, even if this is carried out with the efficient resolution-of-the-identity and chain-of-spheres approximations. The new implementation even reduces the error in absolute correlation energies by about a factor of two, compared to the already accurate

  4. G protein-coupled receptor 56 and collagen III, a receptor-ligand pair, regulates cortical development and lamination.

    PubMed

    Luo, Rong; Jeong, Sung-Jin; Jin, Zhaohui; Strokes, Natalie; Li, Shihong; Piao, Xianhua

    2011-08-02

    GPR56, an orphan G protein-coupled receptor (GPCR) from the family of adhesion GPCRs, plays an indispensable role in cortical development and lamination. Mutations in the GPR56 gene cause a malformed cerebral cortex in both humans and mice that resembles cobblestone lissencephaly, which is characterized by overmigration of neurons beyond the pial basement membrane. However, the molecular mechanisms through which GPR56 regulates cortical development remain elusive due to the unknown status of its ligand. Here we identify collagen, type III, alpha-1 (gene symbol Col3a1) as the ligand of GPR56 through an in vitro biotinylation/proteomics approach. Further studies demonstrated that Col3a1 null mutant mice exhibit overmigration of neurons beyond the pial basement membrane and a cobblestone-like cortical malformation similar to the phenotype seen in Gpr56 null mutant mice. Functional studies suggest that the interaction of collagen III with its receptor GPR56 inhibits neural migration in vitro. As for intracellular signaling, GPR56 couples to the Gα(12/13) family of G proteins and activates RhoA pathway upon ligand binding. Thus, collagen III regulates the proper lamination of the cerebral cortex by acting as the major ligand of GPR56 in the developing brain.

  5. High catalytic activity of palladium(II)-exchanged mesoporous sodalite and NaA zeolite for bulky aryl coupling reactions: reusability under aerobic conditions.

    PubMed

    Choi, Minkee; Lee, Dong-Hwan; Na, Kyungsu; Yu, Byung-Woo; Ryoo, Ryong

    2009-01-01

    Exchange for the better: Mesoporous sodalite and NaA zeolite exchanged with Pd(2+) exhibit remarkably high activity and reusability in C-C coupling reactions under aerobic atmosphere. It is proposed that the catalytic reactions are mediated by a molecular Pd(0) species generated in situ within the pores (see picture), which is oxidized back to Pd(2+) by O(2), preventing the formation of catalytically inactive Pd(0) agglomerates.

  6. Enhanced magnetic properties in ZnCoAlO caused by exchange-coupling to Co nanoparticles

    NASA Astrophysics Data System (ADS)

    Feng, Qi; Dizayee, Wala; Li, Xiaoli; Score, David S.; Neal, James R.; Behan, Anthony J.; Mokhtari, Abbas; Alshammari, Marzook S.; Al-Qahtani, Mohammed S.; Blythe, Harry J.; Chantrell, Roy W.; Heald, Steve M.; Xu, Xiao-Hong; Fox, A. Mark; Gehring, Gillian A.

    2016-11-01

    We report the results of a sequence of magnetisation and magneto-optical studies on laser ablated thin films of ZnCoAlO and ZnCoO that contain a small amount of metallic cobalt. The results are compared to those expected when all the magnetization is due to isolated metallic clusters of cobalt and with an oxide sample that is almost free from metallic inclusions. Using a variety of direct magnetic measurements and also magnetic circular dichroism we find that there is ferromagnetism within both the oxide and the metallic inclusions, and furthermore that these magnetic components are exchange-coupled when aluminium is included. This enhances both the coercive field and the remanence. Hence the presence of a controlled quantity of metallic nanoparticles in ZnAlO can improve the magnetic response of the oxide, thus giving great advantages for applications in spintronics.

  7. Magnetic phase transition in coupled spin-lattice systems: A replica-exchange Wang-Landau study.

    PubMed

    Perera, Dilina; Vogel, Thomas; Landau, David P

    2016-10-01

    Coupled, dynamical spin-lattice models provide a unique test ground for simulations investigating the finite-temperature magnetic properties of materials under the direct influence of the lattice vibrations. These models are constructed by combining a coordinate-dependent interatomic potential with a Heisenberg-like spin Hamiltonian, facilitating the treatment of both the atomic coordinates and the spins as explicit phase variables. Using a model parameterized for bcc iron, we study the magnetic phase transition in these complex systems via the recently introduced, massively parallel replica-exchange Wang-Landau Monte Carlo method. Comparison with the results obtained from rigid lattice (spin-only) simulations shows that the transition temperature as well as the amplitude of the peak in the specific heat curve is marginally affected by the lattice vibrations. Moreover, the results were found to be sensitive to the particular choice of interatomic potential.

  8. Magnetic phase transition in coupled spin-lattice systems: A replica-exchange Wang-Landau study

    NASA Astrophysics Data System (ADS)

    Perera, Dilina; Vogel, Thomas; Landau, David P.

    2016-10-01

    Coupled, dynamical spin-lattice models provide a unique test ground for simulations investigating the finite-temperature magnetic properties of materials under the direct influence of the lattice vibrations. These models are constructed by combining a coordinate-dependent interatomic potential with a Heisenberg-like spin Hamiltonian, facilitating the treatment of both the atomic coordinates and the spins as explicit phase variables. Using a model parameterized for bcc iron, we study the magnetic phase transition in these complex systems via the recently introduced, massively parallel replica-exchange Wang-Landau Monte Carlo method. Comparison with the results obtained from rigid lattice (spin-only) simulations shows that the transition temperature as well as the amplitude of the peak in the specific heat curve is marginally affected by the lattice vibrations. Moreover, the results were found to be sensitive to the particular choice of interatomic potential.

  9. Effect of adatom deposition on surface magnetism and exchange coupling parameter in (0001) SmCo{sub 5} slabs

    SciTech Connect

    Selva Chandrasekaran, S.; Murugan, P.; Saravanan, P.; Kamat, S. V.

    2015-04-07

    First principles calculations are performed on 3d-transition metal atom deposited (0001) surface of SmCo{sub 5} to understand the magnetic properties and the improvement of Curie temperature (T{sub c}). Various atomic sites are examined to identify the energetically feasible adsorption of adatom and it is found that the void site of Co-rich (0001) SmCo{sub 5} surface is the most favourable one to deposit. The surface magnetic moments of various adatom deposited SmCo{sub 5} surfaces are larger than the clean surface except for Cu and Zn. Eventually, the surface exchange coupling of clean and adatom deposited surface is found to increase for Mn, Fe, Co, Ni, and Cu deposited surfaces and this improvement results in the increase in T{sub c} of SmCo{sub 5} slab.

  10. The quantum anomalous Hall effect on a star lattice with spin-orbit coupling and an exchange field.

    PubMed

    Chen, Mengsu; Wan, Shaolong

    2012-08-15

    We study a star lattice with Rashba spin-orbit coupling and an exchange field and find that there is a quantum anomalous Hall effect in this system, and that there are five energy gaps at Dirac points and quadratic band crossing points. We calculate the Berry curvature distribution and obtain the Hall conductivity (Chern number ν) quantized as integers, and find that ν =- 1,2,1,1,2 when the Fermi level lies in these five gaps. Our model can be viewed as a general quantum anomalous Hall system and, in limit cases, can give what the honeycomb lattice and kagome lattice give. We also find that there is a nearly flat band with ν = 1 which may provide an opportunity for realizing the fractional quantum anomalous Hall effect. Finally, the chiral edge states on a zigzag star lattice are given numerically, to confirm the topological property of this system.

  11. Strong interlayer exchange coupling and high post-annealing stability in perpendicularly magnetized [Pt/Co]/Ru/[Co/Pt] structures

    NASA Astrophysics Data System (ADS)

    Yun, Seok Jin; Lim, Sang Ho; Lee, Seong-Rae

    2016-02-01

    Strong interlayer exchange coupling (IEC) and high post-annealing stability are demonstrated for perpendicular synthetic ferrimagnets (p-SyFs) with [Pt/Co]6/Ru/[Co/Pt]3 structures. The observed IEC strength was 2.55 ergs/cm2 for a Ru thickness of 0.35 nm, representing the highest value achieved up to date for similar structures. The IEC remained strong even after annealing at 450oC, for the practically important Ru layer thickness of 0.85 nm. The biquadratic IEC, a parameter quantifying the pinhole effects in SyFs, was confirmed by analyzing the experimental results by using the total energy functional, and its strength increased with decreasing the temperature and Ru layer thickness.

  12. Reduction of grain size and exchange coupling strength of Nd2Fe14B thin films by Al addition

    NASA Astrophysics Data System (ADS)

    Ma, Y. G.; Yang, Z.; Wei, F. L.; Matsumoto, M.; Morisako, A.; Takei, S.

    2004-07-01

    NdFeB thin films of good perpendicular magnetic anisotropy have been successfully deposited on W underlayer by DC magnetron sputtering. Cu and Al elements are introduced to improve the structural and magnetic properties of the NdFeB films. The deposition temperature is lowered to 400 °C by the addition of 1.0 at.% Cu. The average grain size is reduced to 10 nm by the introduction of 10.0 at.% Al. With the reduction of the grain size, the exchange coupling interaction between the grains is weakened. The magnetization reversal process of the grains directly depends on the grain size and shape. Before Al addition, most of the grains are demagnetized by magnetization incoherent rotation but in the film doped with 5.0 at.% Al, the magnetization is coherently reversed, as demonstrated by the comparison of the physical grain volume and the thermal switching volume.

  13. Selenium speciation by high-performance anion-exchange chromatography-post-column UV irradiation coupled with atomic fluorescence spectrometry.

    PubMed

    Liang, Lina; Mo, Shumin; Zhang, Ping; Cai, Yaqi; Mou, Shifen; Jiang, Guibin; Wen, Meijuan

    2006-06-16

    A technique for the speciation of selenomethylcysteine (SeMeCys), selenocystine (SeCys), selenite [Se(IV)] and selenomethionine (SeMet) was established in this paper using high-performance anion-exchange chromatography coupled with atomic fluorescence spectrometry (HPAEC-AFS). Analytes were separated on an AminoPac PA10 column and then digested by on-line ultraviolet (UV) irradiation, which destroyed organic compound structure. Hydride generation was used as an available sample introduction technique for atomic fluorescence detection. The detection limits of four compounds were 1-5 microg/L (250 microL injection, 10 times of the baseline noise). The relative standard deviations (RSDs), calculated from seven consecutive injections of 100 microg/L standard mixtures, were from 2 to 4%. Selenious yeast tablet, which had been proposed as selenium supplement, and human urine collected from a volunteer were analyzed. Good spiked recoveries from 86 to 103% were obtained.

  14. Three-dimensional spin-orbit coupled Fermi gases: Fulde-Ferrell pairing, Majorana fermions, Weyl fermions, and gapless topological superfluidity

    NASA Astrophysics Data System (ADS)

    Liu, Xia-Ji; Hu, Hui; Pu, Han

    2015-05-01

    We theoretically investigate a three-dimensional Fermi gas with Rashba spin-orbit coupling in the presence of both out-of-plane and in-plane Zeeman fields. We show that, driven by a sufficiently large Zeeman field, either out-of-plane or in-plane, the superfluid phase of this system exhibits a number of interesting features, including inhomogeneous Fulde-Ferrell pairing, gapped or gapless topological order, and exotic quasi-particle excitations known as Weyl fermions that have linear energy dispersions in momentum space (i.e., massless Dirac fermions). The topological superfluid phase can have either four or two topologically protected Weyl nodes. We present the phase diagrams at both zero and finite temperatures and discuss the possibility of their observation in an atomic Fermi gas with synthetic spin-orbit coupling. In this context, topological superfluid phase with an imperfect Rashba spin-orbit coupling is also studied. Project supported by the ARC Discovery Projects (Grant Nos. FT140100003, FT130100815, DP140103231, and DP140100637), the National Basic Research Program of China (Grant No. 2011CB921502), the US National Science Foundation, and the Welch Foundation (Grant No. C-1669).

  15. Determination of mercurial species in fish by inductively coupled plasma mass spectrometry with anion exchange chromatographic separation.

    PubMed

    Chen, Xiaopan; Han, Chao; Cheng, Heyong; Liu, Jinhua; Xu, Zigang; Yin, Xuefeng

    2013-09-24

    This work demonstrated the feasibility of mercury speciation analysis by anion exchange chromatographic separation with inductively coupled plasma mass spectrometry detection. For the first time, by complexing with the mobile phase containing 3-mercapto-1-propanesulfonate into negatively charged complexes, fast separation of inorganic mercury (Hg(2+)), monomethylmercury (MeHg), ethylmercury (EtHg) and phenylmercury (PhHg) was achieved within 5 min on a 12.5-mm strong anion exchange column. The detection limits for Hg(2+), MeHg, EtHg and PhHg were 0.008, 0.024, 0.029 and 0.034 μg L(-1), respectively. The relative standard deviations of peak height and peak area (5.0 μg L(-1) for each Hg species) were all below 3%. The determined contents of Hg(2+), MeHg and total Hg in a certified reference material of fish tissue by the proposed method were in good accordance with the certified values with satisfactory recoveries. The relative errors for determining MeHg and total mercury were -2.4% and -1.2%, respectively, with an acceptable range for spike recoveries of 94-101%. Mercury speciation in 11 fish samples were then analyzed after the pretreated procedure. The mercury contents in all fish samples analyzed were found compliant with the criteria of the National Standards of China.

  16. [Purification of immunoglobulin and serum albumin from serum via strong anion exchange chromatography coupled with molecular exclusion chromatography].

    PubMed

    Qin, Zonghua; Chen, Ting; Li, Renqiang

    2012-08-01

    The isoelectric points of immunoglobulin (Ig) and serum albumin (SA) in animal serum are about 7.8 and 4.8, respectively. Based on their larger difference of isoelectric points, Q Sepharose-XL strong anion exchange chromatography coupled with molecular exclusion chromatography was used to purify Ig and SA simultaneously from the high immune rabbit serum. After the Q Sepharose-XL strong anion exchange column was equilibrated with 0.02 mol/L Tris-HCl buffer of pH 8.0, a 10-fold dilution sample of rabbit serum was loaded onto the column and the pH gradient elution was performed. With the low flow rate of elution of 0.3 mL/min, the high-purity Ig was obtained when the elution pH was at 6.0. Continuously eluted at pH 4.0 with the same flow rate of elution, the SA was obtained and its purity was greater than 95% after molecular exclusion chromatography through Sephadex G-75. The purified Ig and SA were demonstrated to maintain normal activities by activity analysis. The results of protein content showed that the purification recoveries of Ig and SA were over 95% and 90%, respectively. The method has the advantages of simple operation and rapidity, and the Ig and SA purified simultaneously from the animal serum could maintain normal activities.

  17. Modified ion exchange separation for tungsten isotopic measurements from kimberlite samples using multi-collector inductively coupled plasma mass spectrometry.

    PubMed

    Sahoo, Yu Vin; Nakai, Shun'ichi; Ali, Arshad

    2006-03-01

    Tungsten isotope composition of a sample of deep-seated rock can record the influence of core-mantle interaction of the parent magma. Samples of kimberlite, which is known as a carrier of diamond, from the deep mantle might exhibit effects of core-mantle interaction. Although tungsten isotope anomaly was reported for kimberlites from South Africa, a subsequent investigation did not verify the anomaly. The magnesium-rich and calcium-rich chemical composition of kimberlite might engender difficulty during chemical separation of tungsten for isotope analyses. This paper presents a simple, one-step anion exchange technique for precise and accurate determination of tungsten isotopes in kimberlites using multi-collector inductively coupled plasma mass spectrometry (MC-ICP-MS). Large quantities of Ca and Mg in kimberlite samples were precipitated and removed with aqueous H(2)SO(4). Highly pure fractions of tungsten for isotopic measurements were obtained following an anion exchange chromatographic procedure involving mixed acids. That procedure enabled efficient removal of high field strength elements (HFSE), such as Hf, Zr and Ti, which are small ions that carry strong charges and develop intense electrostatic fields. The tungsten yields were 85%-95%. Advantages of this system include less time and less use of reagents. Precise and accurate isotopic measurements are possible using fractions of tungsten that are obtained using this method. The accuracy and precision of these measurements were confirmed using various silicate standard rock samples, JB-2, JB-3 and AGV-1.

  18. Dynamical Bayesian inference of time-evolving interactions: From a pair of coupled oscillators to networks of oscillators

    NASA Astrophysics Data System (ADS)

    Duggento, Andrea; Stankovski, Tomislav; McClintock, Peter V. E.; Stefanovska, Aneta

    2012-12-01

    Living systems have time-evolving interactions that, until recently, could not be identified accurately from recorded time series in the presence of noise. Stankovski [Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.109.024101 109, 024101 (2012)] introduced a method based on dynamical Bayesian inference that facilitates the simultaneous detection of time-varying synchronization, directionality of influence, and coupling functions. It can distinguish unsynchronized dynamics from noise-induced phase slips. The method is based on phase dynamics, with Bayesian inference of the time-evolving parameters being achieved by shaping the prior densities to incorporate knowledge of previous samples. We now present the method in detail using numerically generated data, data from an analog electronic circuit, and cardiorespiratory data. We also generalize the method to encompass networks of interacting oscillators and thus demonstrate its applicability to small-scale networks.

  19. A Sweet Spot for Molecular Diagnostics: Coupling Isothermal Amplification and Strand Exchange Circuits to Glucometers

    PubMed Central

    Du, Yan; Hughes, Randall A.; Bhadra, Sanchita; Jiang, Yu Sherry; Ellington, Andrew D.; Li, Bingling

    2015-01-01

    Strand exchange nucleic acid circuitry can be used to transduce isothermal nucleic acid amplification products into signals that can be readable on an off-the-shelf glucometer. Loop-mediated isothermal amplification (LAMP) is limited by the accumulation of non-specific products, but nucleic acid circuitry can be used to probe and distinguish specific amplicons. By combining this high temperature isothermal amplification method with a thermostable invertase, we can directly transduce Middle-East respiratory syndrome coronavirus and Zaire Ebolavirus templates into glucose signals, with a sensitivity as low as 20–100 copies/μl, equating to atto-molar (or low zepto-mole). Virus from cell lysates and synthetic templates could be readily amplified and detected even in sputum or saliva. An OR gate that coordinately triggered on viral amplicons further guaranteed fail-safe virus detection. The method describes has potential for accelerating point-of-care applications, in that biological samples could be applied to a transducer that would then directly interface with an off-the-shelf, approved medical device. PMID:26050646

  20. A Sweet Spot for Molecular Diagnostics: Coupling Isothermal Amplification and Strand Exchange Circuits to Glucometers

    NASA Astrophysics Data System (ADS)

    Du, Yan; Hughes, Randall A.; Bhadra, Sanchita; Jiang, Yu Sherry; Ellington, Andrew D.; Li, Bingling

    2015-06-01

    Strand exchange nucleic acid circuitry can be used to transduce isothermal nucleic acid amplification products into signals that can be readable on an off-the-shelf glucometer. Loop-mediated isothermal amplification (LAMP) is limited by the accumulation of non-specific products, but nucleic acid circuitry can be used to probe and distinguish specific amplicons. By combining this high temperature isothermal amplification method with a thermostable invertase, we can directly transduce Middle-East respiratory syndrome coronavirus and Zaire Ebolavirus templates into glucose signals, with a sensitivity as low as 20-100 copies/μl, equating to atto-molar (or low zepto-mole). Virus from cell lysates and synthetic templates could be readily amplified and detected even in sputum or saliva. An OR gate that coordinately triggered on viral amplicons further guaranteed fail-safe virus detection. The method describes has potential for accelerating point-of-care applications, in that biological samples could be applied to a transducer that would then directly interface with an off-the-shelf, approved medical device.

  1. Measurement of the WZ boson pair production cross section at 13 TeV and confidence intervals on anomalous triple gauge couplings with the ATLAS detector

    NASA Astrophysics Data System (ADS)

    Iliadis, Dimitrios

    2017-03-01

    The WZ boson pair production at 13 TeV is measured using the ATLAS detector. Leptonic decays of the W and Z bosons to electrons and muons are considered using 2015 and 2016 data that correspond to a total integrated luminosity of 13.3 fb-1. The differential cross-section as a function of jet multiplicity is also measured along with the charge-dependent W+Z and W-Z cross-sections and their ratio. Also, the integrated fiducial cross-sections ratio, measured at center-of-mass energies of 8 TeV and 13 TeV, is calculated. Finally, limits on anomalous triple gauge couplings are derived.

  2. Determination of nucleosides and nucleotides in baby foods by hydrophilic interaction chromatography coupled to tandem mass spectrometry in the presence of hydrophilic ion-pairing reagents.

    PubMed

    Mateos-Vivas, María; Rodríguez-Gonzalo, Encarnación; Domínguez-Álvarez, Javier; García-Gómez, Diego; Carabias-Martínez, Rita

    2016-11-15

    In this work we propose a rapid and efficient method for the joint determination of nucleosides and nucleotides in dairy and non-dairy baby foods based on hydrophilic interaction chromatography coupled to tandem mass spectrometry in the presence of diethylammonium (DEA) as a hydrophilic ion-pairing reagent (IP-HILIC-MS/MS). Sample treatment of the baby food included dilution with water and centrifugal ultrafiltration (CUF) with an additional washing step that notably improved the global performance of the process. Later dilution of the extract with acetonitrile allowed adequate separation in the HILIC system. With the proposed treatment, we obtained extraction recoveries higher than 80% and, additionally, no matrix effects were observed. The CUF-IP-HILIC-MS/MS method was validated according to the 2002/657/EC decision and was used for the quantification of nucleotides and nucleosides in sixteen samples of commercial baby foods.

  3. Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction

    NASA Astrophysics Data System (ADS)

    Shepherd, James J.; Henderson, Thomas M.; Scuseria, Gustavo E.

    2016-03-01

    Over the past few years, pair coupled cluster doubles (pCCD) has shown promise for the description of strong correlation. This promise is related to its apparent ability to match results from doubly occupied configuration interaction (DOCI), even though the latter method has exponential computational cost. Here, by modifying the full configuration interaction quantum Monte Carlo algorithm to sample only the seniority zero sector of Hilbert space, we show that the DOCI and pCCD energies are in agreement for a variety of 2D Hubbard models, including for systems well out of reach for conventional configuration interaction algorithms. Our calculations are aided by the sign problem being much reduced in the seniority zero space compared with the full space. We present evidence for this and then discuss the sign problem in terms of the wave function of the system which appears to have a simplified sign structure.

  4. Molecular couplings and energy exchange between DNA and water mapped by femtosecond infrared spectroscopy of backbone vibrations

    PubMed Central

    Liu, Yingliang; Guchhait, Biswajit; Siebert, Torsten; Fingerhut, Benjamin P.; Elsaesser, Thomas

    2017-01-01

    Molecular couplings between DNA and water together with the accompanying processes of energy exchange are mapped via the ultrafast response of DNA backbone vibrations after OH stretch excitation of the water shell. Native salmon testes DNA is studied in femtosecond pump-probe experiments under conditions of full hydration and at a reduced hydration level with two water layers around the double helix. Independent of their local hydration patterns, all backbone vibrations in the frequency range from 940 to 1120 cm–1 display a quasi-instantaneous reshaping of the spectral envelopes of their fundamental absorption bands upon excitation of the water shell. The subsequent reshaping kinetics encompass a one-picosecond component, reflecting the formation of a hot ground state of the water shell, and a slower contribution on a time scale of tens of picoseconds. Such results are benchmarked by measurements with resonant excitation of the backbone modes, resulting in distinctly different absorption changes. We assign the fast changes of DNA absorption after OH stretch excitation to structural changes in the water shell which couple to DNA through the local electric fields. The second slower process is attributed to a flow of excess energy from the water shell into DNA, establishing a common heated ground state in the molecular ensemble. This interpretation is supported by theoretical calculations of the electric fields exerted by the water shell at different temperatures.

  5. Heat and fuel coupled operation of a high temperature polymer electrolyte fuel cell with a heat exchanger methanol steam reformer

    NASA Astrophysics Data System (ADS)

    Schuller, G.; Vázquez, F. Vidal; Waiblinger, W.; Auvinen, S.; Ribeirinha, P.

    2017-04-01

    In this work a methanol steam reforming (MSR) reactor has been operated thermally coupled to a high temperature polymer electrolyte fuel cell stack (HT-PEMFC) utilizing its waste heat. The operating temperature of the coupled system was 180 °C which is significantly lower than the conventional operating temperature of the MSR process which is around 250 °C. A newly designed heat exchanger reformer has been developed by VTT (Technical Research Center of Finland LTD) and was equipped with commercially available CuO/ZnO/Al2O3 (BASF RP-60) catalyst. The liquid cooled, 165 cm2, 12-cell stack used for the measurements was supplied by Serenergy A/S. The off-heat from the electrochemical fuel cell reaction was transferred to the reforming reactor using triethylene glycol (TEG) as heat transfer fluid. The system was operated up to 0.4 A cm-2 generating an electrical power output of 427 Wel. A total stack waste heat utilization of 86.4% was achieved. It has been shown that it is possible to transfer sufficient heat from the fuel cell stack to the liquid circuit in order to provide the needed amount for vaporizing and reforming of the methanol-water-mixture. Furthermore a set of recommendations is given for future system design considerations.

  6. Enhancement of specific absorption rate by exchange coupling of the core-shell structure of magnetic nanoparticles for magnetic hyperthermia

    NASA Astrophysics Data System (ADS)

    Phadatare, M. R.; Meshram, J. V.; Gurav, K. V.; Hyeok Kim, Jin; Pawar, S. H.

    2016-03-01

    Conversion of electromagnetic energy into heat by nanoparticles (NPs) has the potential to be a powerful, non-invasive technique for biomedical applications such as magnetic fluid hyperthermia, drug release, disease treatment and remote control of single cell functions, but poor conversion efficiencies have hindered practical applications so far. In this paper, an attempt has been made to increase the efficiency of magnetic thermal induction by NPs. To increase the efficiency of magnetic thermal induction by NPs, one can take advantage of the exchange coupling between a magnetically hard core and magnetically soft shell to tune the magnetic properties of the NP and maximize the specific absorption rate, which is the gauge of conversion efficiency. In order to examine the tunability of magnetocrystalline anisotropy and its magnetic heating power, a representative magnetically hard material (CoFe2O4) has been coupled to a soft material (Ni0.5Zn0.5Fe2O4). The synthesized NPs show specific absorption rates that are of an order of magnitude larger than the conventional one.

  7. Characterization of At- species in simple and biological media by high performance anion exchange chromatography coupled to gamma detector.

    PubMed

    Sabatié-Gogova, A; Champion, J; Huclier, S; Michel, N; Pottier, F; Galland, N; Asfari, Z; Chérel, M; Montavon, G

    2012-04-06

    Astatine is a rare radioelement belonging to the halogen group. Considering the trace amounts of astatine produced in cyclotrons, its chemistry cannot be evaluated by spectroscopic tools. Analytical tools, provided that they are coupled with a radioactive detection system, may be an alternative way to study its chemistry. In this research work, high performance anion exchange chromatography (HPAEC) coupled to a gamma detector (γ) was used to evaluate astatine species under reducing conditions. Also, to strengthen the reliability of the experiments, a quantitative analysis using a reactive transport model has been done. The results confirm the existence of one species bearing one negative charge in the pH range 2-7.5. With respect to the other halogens, its behavior indicates the existence of negative ion, astatide At(-). The methodology was successfully applied to the speciation of the astatine in human serum. Under fixed experimental conditions (pH 7.4-7.5 and redox potential of 250 mV) astatine exists mainly as astatide At(-) and does not interact with the major serum components. Also, the method might be useful for the in vitro stability assessment of (211)At-labeled molecules potentially applicable in nuclear medicine.

  8. A double stranded metal-organic assembly accommodating a pair of water trimers in the host cavity and catalysing Glaser coupling.

    PubMed

    Pradhan, Subhashis; Moon, Dohyun; John, Rohith P

    2016-02-01

    A supramolecular compound, catena-poly{[Cu2(1,3-μ2-(1a))2(μ2-ter)2(H2O)2]n·(6H2O)n} (1) has been synthesized using (1a) [(1a = N(1),N(3),N(5)-trimethyl-N(1),N(3),N(5)-tris((pyridin-4-yl)methyl)-1,3,5-benzene tricarboxamide] and terephthalate (ter) as the pillaring unit by self-assembly. The terephthalate units are connected by copper(II) ions forming a single strand, while a pair of such strands are then linked by (1a) via two pyridyl terminal arms bound to copper(II) nodes on either side forming a one-dimensional double stranded assembly propagating along the c axis. The compound crystallizes in the Fdd2 space group. The cavity created in the interior of this double strand assembly trap six water molecules and are stabilized by hydrogen bonding with the host. The arrangement of the pair of acyclic water trimers in isolated cavities of (1) is such that it resembles a closed-bracket-like formation. The Hirshfeld surface analysis of (1) reveals the presence of strong intermolecular hydrogen-bonding interactions between one-dimensional ladder-like units and with the water trimer in the host cavity. The copper(II)-containing coordination polymer also acts as an efficient catalyst for the Glaser-Hay homo-coupling reaction.

  9. Exact two-body quantum dynamics of an electron-hole pair in semiconductor coupled quantum wells: A time-dependent approach

    NASA Astrophysics Data System (ADS)

    Grasselli, Federico; Bertoni, Andrea; Goldoni, Guido

    2016-05-01

    We simulate the time-dependent coherent dynamics of a spatially indirect exciton—an electron-hole pair with the two particles confined in different layers—in a GaAs coupled quantum well system. We use a unitary wave-packet propagation method taking into account in full the four degrees of freedom of the two particles in a two-dimensional system, including both the long-range Coulomb attraction and arbitrary two-dimensional electrostatic potentials affecting the electron and/or the hole separately. The method has been implemented for massively parallel architectures to cope with the huge numerical problem, showing good scaling properties and allowing evolution for tens of picoseconds. We have investigated both transient time phenomena and asymptotic time transmission and reflection coefficients for potential profiles consisting of (i) extended barriers and wells and (ii) a single-slit geometry. We found clear signatures of the internal two-body dynamics, with transient phenomena in the picosecond time scale which might be revealed by optical spectroscopy. Exact results have been compared with mean-field approaches which, neglecting dynamical correlations by construction, turn out to be inadequate to describe the electron-hole pair evolution in realistic experimental conditions.

  10. Direct Cavity Detection of Majorana Pairs

    NASA Astrophysics Data System (ADS)

    Dartiailh, Matthieu C.; Kontos, Takis; Douçot, Benoit; Cottet, Audrey

    2017-03-01

    No experiment could directly test the particle-antiparticle duality of Majorana fermions, so far. However, this property represents a necessary ingredient towards the realization of topological quantum computing schemes. Here, we show how to complete this task by using microwave techniques. The direct coupling between a pair of overlapping Majorana bound states and the electric field from a microwave cavity is extremely difficult to detect due to the self-adjoint character of Majorana fermions which forbids direct energy exchanges with the cavity. We show theoretically how this problem can be circumvented by using photoassisted tunneling to fermionic reservoirs. The absence of a direct microwave transition inside the Majorana pair in spite of the light-Majorana coupling would represent a smoking gun for the Majorana self-adjoint character.

  11. Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory

    NASA Astrophysics Data System (ADS)

    Datta, Dipayan; Kossmann, Simone; Neese, Frank

    2016-09-01

    The domain-based local pair-natural orbital coupled-cluster (DLPNO-CC) theory has recently emerged as an efficient and powerful quantum-chemical method for the calculation of energies of molecules comprised of several hundred atoms. It has been demonstrated that the DLPNO-CC approach attains the accuracy of a standard canonical coupled-cluster calculation to about 99.9% of the basis set correlation energy while realizing linear scaling of the computational cost with respect to system size. This is achieved by combining (a) localized occupied orbitals, (b) large virtual orbital correlation domains spanned by the projected atomic orbitals (PAOs), and (c) compaction of the virtual space through a truncated pair natural orbital (PNO) basis. In this paper, we report on the implementation of an analytic scheme for the calculation of the first derivatives of the DLPNO-CC energy for basis set independent perturbations within the singles and doubles approximation (DLPNO-CCSD) for closed-shell molecules. Perturbation-independent one-particle density matrices have been implemented in order to account for the response of the CC wave function to the external perturbation. Orbital-relaxation effects due to external perturbation are not taken into account in the current implementation. We investigate in detail the dependence of the computed first-order electrical properties (e.g., dipole moment) on the three major truncation parameters used in a DLPNO-CC calculation, namely, the natural orbital occupation number cutoff used for the construction of the PNOs, the weak electron-pair cutoff, and the domain size cutoff. No additional truncation parameter has been introduced for property calculation. We present benchmark calculations on dipole moments for a set of 10 molecules consisting of 20-40 atoms. We demonstrate that 98%-99% accuracy relative to the canonical CCSD results can be consistently achieved in these calculations. However, this comes with the price of tightening the

  12. Spin waves in exchange-coupled double layers in the presence of spin torques

    NASA Astrophysics Data System (ADS)

    Baláž, Pavel; Barnaś, Józef

    2015-03-01

    Spin-wave spectra of a double magnetic layer are calculated theoretically in the macroscopic limit. Magnetic dynamics is described in terms of the Landau-Lifshitz-Gilbert equation, and both static (of the Ruderman-Kittel-Kasuya-Yosida type) and dynamic (via spin pumping) interlayer couplings are taken into account. The influence of spin pumping and spin transfer torque on the spin-wave spectra (frequency and damping factor) has been studied for both parallel and antiparallel magnetic configurations. The spin-wave spectrum in the parallel magnetic state is reciprocal, while in the antiparallel configuration it is nonreciprocal. In both cases, a substantial reduction of the spin-wave lifetimes due to spin pumping to the nonmagnetic metallic layers has been found. In the parallel configuration, this reduction appears mainly for optical modes, while in the antiparallel configuration, it is remarkable for all modes. In turn, the spin torque due to spin current flowing from a metallic layer, created for instance by the spin Hall effect, gives rise to significant changes in the damping factors as well, but these modifications depend on the sign of spin current. For one spin current orientation, the spin-wave damping becomes reduced and may disappear for some modes at a specific threshold value of the spin current, indicating magnetic instability in the system due to spin transfer torque. For the opposite spin current, the damping is enhanced, which indicates stabilization of the corresponding magnetic state.

  13. Determination of exchange and rotational anisotropies in IrMn /Fe(t)/IrMn exchange coupled structures using dynamic and static techniques: Application to microwave devices

    NASA Astrophysics Data System (ADS)

    Kuanr, Bijoy K.; Maat, Stefan; Chandrashekariaih, S.; Veerakumar, V.; Camley, R. E.; Celinski, Z.

    2008-04-01

    We determined the exchange anisotropy and rotational anisotropy of IrMn(7 nm)/Fe(t=3-20 nm)/IrMn(7 nm) exchange-biased structures using conventional ferromagnetic resonance (FMR) and network analyzer FMR (NA-FMR). Compared to single Fe layer films of identical thickness, we observe an isotropic downward shift and an angular variation of the FMR resonance field in the multilayer structures. The isotropic shift originates from the rotational anisotropy, while the angular variation originates from the exchange anisotropy. Both exchange anisotropy and rotational anisotropy increase with decreasing Fe thickness in the exchange-biased structures. The isotropic downward shift of the resonance field translates to an upward shift of the resonance frequency, and can be used to boost the operational frequency of microwave devices (bandpass/stop filters) by several gigahertz.

  14. Magnetic properties of NixFe100-x layers in exchange-coupled FeMn/NixFe100-x film structures

    NASA Astrophysics Data System (ADS)

    Adanakova, Olga; Lepalovskij, Vladimir; Svalov, Andrey; Larrañaga, Aitor; Trubin, Anton; Vas'kovskiy, Vladimir

    2016-09-01

    Thin Fe20Ni80/FeMn/NixFe100-x multilayers were prepared using magnetron sputtering. The influence of composition on crystalline structure, exchange bias, magnetic hysteresis, and spontaneous magnetization of FeNi ferromagnetic layers coupled with the antiferromagnetic FeMn layer was investigated.

  15. Micromagnetic study for magnetic properties of exchange coupled nanocomposite magnetic systems with Nd2Fe14B grains embedded in α-Fe matrix

    NASA Astrophysics Data System (ADS)

    Ryo, Hyok-Su; Hu, Lian-Xi; Yang, Yu-Lin

    2017-03-01

    Developing high efficiency rare earth alloy magnets at low cost is an economically hopeful way to expand their application area. In this study, magnetic properties of nanocomposite isotropic exchange coupled systems with the structure of Nd2Fe14B crystalline grains embedded in α-Fe matrices have been simulated by micromagnetic finite element method (FEM). The results have been analyzed by means of the effect of volume fraction of nanosized exchange coupling area between the magnetically hard Nd2Fe14B and soft α-Fe phase on magnetic properties of the exchange coupled Nd2Fe14B/α-Fe magnetic systems. The results show that the magnetic systems with the structure of Nd2Fe14B grains embedded in α-Fe matrices can have comparatively advanced magnetic properties with small amount of Nd2Fe14B components, because of efficient inter-phase exchange coupling between magnetically hard Nd2Fe14B grains and soft α-Fe matrix.

  16. Magnetic properties and anisotropic magnetoresistance of antiperovskite nitride Mn{sub 3}GaN/Co{sub 3}FeN exchange-coupled bilayers

    SciTech Connect

    Sakakibara, H. Ando, H.; Kuroki, Y.; Kawai, S.; Ueda, K.; Asano, H.

    2015-05-07

    Epitaxial bilayers of antiferromagnetic Mn{sub 3}GaN/ferromagnetic Co{sub 3}FeN with an antiperovskite structure were grown by reactive magnetron sputtering, and their structural, magnetic, and electrical properties were investigated. Exchange coupling with an exchange field H{sub ex} of 0.4 kOe at 4 K was observed for Mn{sub 3}GaN (20 nm)/Co{sub 3}FeN (5 nm) bilayers. Negative anisotropic magnetoresistance (AMR) effect in Co{sub 3}FeN was observed and utilized to detect magnetization reversal in exchange-coupled Mn{sub 3}GaN/Co{sub 3}FeN bilayers. The AMR results showed evidence for current-induced spin transfer torque in antiferromagnetic Mn{sub 3}GaN.

  17. Effect of interface roughness on exchange coupling in polycrystalline Co/CoO bilayer structure: An in-situ investigation

    NASA Astrophysics Data System (ADS)

    Kumar, Dileep; Singh, Sadhana; Gupta, Ajay

    2016-08-01

    The effect of interface roughness on exchange-bias (EB) properties of polycrystalline Co/CoO bilayer structure has been studied in-situ. Isothermal annealing of a 135 Å thick Co layer under the partial pressure of pure oxygen at 573 K results in the formation of a 35 Å thick CoO layer, the surface roughness of which increases with the increasing annealing time. Bilayers were characterized in-situ using magneto-optic Kerr effect, reflection high energy electron diffraction, and x-ray reflectivity for their magnetic and structural properties during each stage of bilayer growth. Combined analysis revealed that the increase in the roughness from 7 ±0.5 Å to 13 ±Å causes the exchange bias field (HEB) to decrease from 171 Oe to 81 Oe, whereas coercivity (HC) increases up to 616 Oe. In contrast to some earlier studies on polycrystalline films, where HEB increased with roughness due to the increase in the uncompensated spins at ferromagnetic-antiferromagnetic (AFM) layer interface, in the present case, dependence of HEB and HC on the roughness is attributed to the disorder at the interface of AFM layer, which leads to a decrease in HEB due to weakening of the effective spin coupling at the interface. Present in-situ experiments make it possible to study the variations in EB properties with the interface roughness in a single sample, and thus avoiding the possibility of the sample to sample variation in the morphological properties along with the change in the interface roughness.

  18. Simultaneous determination of 13 carbohydrates using high-performance anion-exchange chromatography coupled with pulsed amperometric detection and mass spectrometry.

    PubMed

    Zhao, Dan; Feng, Feng; Yuan, Fei; Su, Jin; Cheng, Yan; Wu, Hanqiu; Song, Kun; Nie, Bo; Yu, Lian; Zhang, Feng

    2017-02-28

    A simple, accurate, and highly sensitive method was developed for the determination of 13 carbohydrates in polysaccharide of spirulina platensis based on high-performance anion-exchange chromatography coupled with pulsed amperometric detection and mass spectrometry. Samples were extracted with deionized water using ultrasonic-assisted extraction, and the ultrasound-assisted extraction conditions were optimized by Box-Behnken design. Then the extracted polysaccharide was hydrolyzed by adding 1 mol/L trifluoroacetic acid before determination by high-performance anion-exchange chromatography coupled with pulsed amperometric detection and confirmed by high-performance anion-exchange chromatography coupled with mass spectrometry. The high-performance anion-exchange chromatography coupled with pulsed amperometric detection method was performed on a CarboPac PA20 column by gradient elution using deionized water, 0.1 mol/L sodium hydroxide solution and 0.4 mol/L sodium acetate solution. Excellent linearity was observed in the range of 0.05-10 mg/L. The average recoveries ranged from 80.7 to 121.7%. The limits of detection and limits of quantification for 13 carbohydrates were 0.02-0.10 and 0.2-1.2  μg/kg, respectively. The developed method has been successfully applied to ambient samples, and the results indicated that high-performance anion-exchange chromatography coupled with pulsed amperometric detection and mass spectrometry could provide a rapid and accurate method for the simultaneous determination of carbohydrates.

  19. The effect of CoPt crystallinity and grain texturing on properties of exchange-coupled Fe/CoPt systems

    NASA Astrophysics Data System (ADS)

    Oguchi, H.; Zambano, A.; Yu, M.; Hattrick-Simpers, J.; Banerjee, D.; Liu, Y.; Wang, Z. L.; Liu, J. P.; Lofland, S. E.; Josell, D.; Takeuchi, I.

    2009-01-01

    The effect of the crystallinity and the grain texturing of CoPt hard layers on exchange coupled Fe/CoPt soft/hard magnetic systems was studied using gradient thickness multilayer thin films. We have studied the hard layer structures by transmission electron microscopy and x-ray diffraction, and characterized the exchange coupling interaction through magnetization loops obtained by the magneto-optical Kerr effect measurement. We found that exchange coupling strongly depends on the crystalline characteristics of the CoPt hard layer. There is correlation between the mixture of different grain orientations of the CoPt hard layer and coupling efficiency. In particular, interlayer coupling is enhanced when there is only one orientation, namely, the L10 CoPt structure with its c-axis inclined at 45° with respect to the substrate plane. An increased degree of mixture of the latter with the in-plane-c-axis L10 CoPt structure is detrimental to obtaining one-phase-like magnetization loops. The present work points to the importance of controlling the crystalline properties of the hard layer in order to enhance the maximum energy product (BH)max in hard/soft nanocomposite magnets.

  20. Pathway analysis of super-exchange electronic couplings in electron transfer reactions using a multi-configuration self-consistent field method.

    PubMed

    Nishioka, Hirotaka; Ando, Koji

    2011-04-21

    We present a novel pathway analysis of super-exchange electronic couplings in electron transfer reactions using localized molecular orbitals from multi-configuration self-consistent field (MCSCF) calculations. In our analysis, the electronic coupling and the tunneling pathways can be calculated in terms of the configuration interaction (CI) Hamiltonian matrix obtained from the localized MCSCF wave function. Making use of the occupation restricted multiple active spaces (ORMAS) method can effectively produce the donor, acceptor, and intermediate configuration state functions (CSFs) and CIs among these CSFs. In order to express the electronic coupling as a sum of individual tunneling pathways contributions, we employed two perturbative methods: Löwdin projection-iteration method and higher-order super-exchange method. We applied them to anion couplings of butane-1,4-diyl and pentane-1,5-diyl. The results were (1) the electronic couplings calculated from the two perturbative methods were in reasonable agreement with those from a non-perturbative method (one-half value of the energy difference between the ground and first excited states), (2) the main tunneling pathways consisted of a small number of lower-order super-exchange pathways where bonding, anti-bonding, or extra-valence-shell orbitals were used once or twice, and (3) the interference among a huge number of higher-order super-exchange pathways significantly contributed to the overall electronic coupling, whereas each of them contributed only fractionally. Our method can adequately take into account both effects of non-dynamical electron correlation and orbital relaxation. Comparing with the analyses based on the Koopmans' theorem (ignoring both effects) and the ORMAS-CIs from frozen localized reference orbitals (ignoring the effect of orbital relaxation), we discuss these effects.

  1. Effects of the arrangement of triangle-winglet-pair vortex generators on heat transfer performance of the shell side of a double-pipe heat exchanger enhanced by helical fins

    NASA Astrophysics Data System (ADS)

    Zhang, Li; Shang, Bojun; Meng, Huibo; Li, Yaxia; Wang, Cuihua; Gong, Bin; Wu, Jianhua

    2017-01-01

    To improve heat transfer performance of the shell side of a double-pipe heat exchanger enhanced by helical fins, triangle-winglet-pair vortex generators (VG) were installed along the centerline of the helical channel with rectangular cross section. The effects of the arrangement of the triangle-winglet-pair VG, such as the geometry, the angle of attack and the quantity on heat transfer performance and pressure drop characteristics have been investigated experimentally to find out the optimal design of the VG. Air was used as working fluid within the range of Re from 680 to 16,000. The results show that, the heat exchange effectiveness of the shell side with VG is 16.6 % higher than that without VG. The vortices and the unsteadiness of the flow introduced by the VG make a great contribution to the increase. Under identical pressure drop condition, the angle of attack of 30° is the best choice compared with 45° and 60°. Under the three constraints, i.e., identical mass flow rate, identical pressure drop and identical pumping power, the largest VG size can achieve the best enhancement effect. Installation of three pairs of VG within one pitch is an optimal design for the shell side used in the present experiments. The enhancement effect of isosceles right triangle is better than that of right triangle in which one acute angle is 30°.

  2. Scaling dependence and tailoring of the pinning field in FePt-based exchange coupled composite media.

    PubMed

    Lee, Jehyun; Makarov, Denys; Brombacher, Christoph; Dymerska, Barbara; Suess, Dieter; Albrecht, Manfred; Fidler, Josef

    2014-01-31

    We studied exchange coupled composite (ECC) media with an out-of-plane easy axis consisting of hard magnetic L1(0) chemically ordered FePtCu alloy films and magnetically softer [Co/Pt](N) multilayer stacks. By tailoring the structural properties of the ternary FePtCu alloy and [Co/Pt](N) multilayers, we can tune the magnetic parameters of the composite in a wide range. This allowed us to address experimentally one of the most crucial properties determining the performance of ECC media, namely the pinning field of the magnetic domain wall present at the interface between the hard and soft layers. We demonstrate that the pinning field is proportional to the difference of the magnetic anisotropy constants of the hard and soft layers, which confirms the theoretical predictions. Furthermore, we show that the pinning field can be efficiently decreased after an additional annealing step. Transmission electron microscopy investigations indicated that the origin of the observed effect is due to a heat-induced phase transformation of iron oxide present at the interface between the hard and soft layers. This study reveals that tailoring the properties of the hard/soft interface is another efficient tuning knob for optimization of the performance of ECC media.

  3. Coupled modeling of water transport and air-droplet interaction in the electrode of a proton exchange membrane fuel cell

    NASA Astrophysics Data System (ADS)

    Esposito, Angelo; Pianese, Cesare; Guezennec, Yann G.

    In this work, an accurate and computationally fast model for liquid water transport within a proton exchange membrane fuel cell (PEMFC) electrode is developed by lumping the space-dependence of the relevant variables. Capillarity is considered as the main transport mechanism within the gas diffusion layer (GDL). The novelty of the model lies in the coupled simulation of the water transport at the interface between gas diffusion layer and gas flow channel (GFC). This is achieved with a phenomenological description of the process that allows its simulation with relative simplicity. Moreover, a detailed two-dimensional visualization of such interface is achieved via geometric simulation of water droplets formation, growth, coalescence and detachment on the surface of the GDL. The model is useful for optimization analysis oriented to both PEMFC design and balance of plant. Furthermore, the accomplishment of reduced computational time and good accuracy makes the model suitable for control strategy implementation to ensure PEM fuel cells operation within optimal electrode water content.

  4. Recovery of salts from ion-exchange regeneration streams by a coupled nanofiltration-membrane distillation process.

    PubMed

    Jiříček, Tomáš; De Schepper, Wim; Lederer, Tomáš; Cauwenberg, Peter; Genné, Inge

    2015-01-01

    Ion-exchange tap water demineralization for process water preparation results in a saline regeneration wastewater (20-100 mS cm(-1)) that is increasingly problematic in view of discharge. A coupled nanofiltration-membrane distillation (NF-MD) process is evaluated for the recovery of water and sodium chloride from this wastewater. NF-MD treatment of mixed regeneration wastewater is compared to NF-MD treatment of separate anion- and cation-regenerate fractions. NF on mixed regeneration wastewater results in a higher flux (30 L m(-2) h(-1) at 7 bar) compared to NF on the separate fractions (6-9 L m(-2) h(-1) at 30 bar). NF permeate recovery is strongly limited by scaling (50% for separate and 60% for mixed, respectively). Physical signs of scaling were found during MD treatment of the NF permeates but did not result in flux decline for mixed regeneration wastewater. Final salt composition is expected to qualify as a road de-icing salt. NF-MD is an economically viable alternative compared to external disposal of wastewater for larger-scale installations (1.4 versus 2.5 euro m(-3) produced demineralized water for a 10 m3 regenerate per day plant). The cost benefits of water re-use and salt recuperation are small when compared to total treatment costs for mixed regenerate wastewater.

  5. Hyperfine interaction, spin polarization, and spin delocalization as probes of donor-bridge-acceptor interactions in exchange-coupled biradicals.

    PubMed

    Kirk, Martin L; Shultz, David A; Habel-Rodriguez, Diana; Schmidt, Robert D; Sullivan, Ubie

    2010-11-18

    Computations and EPR spectroscopy are used to probe the spin distribution of donor-bridge-acceptor (D-B-A) biradical complexes: Tp(Cum,Me)Zn(SQ-NN) (1), Tp(Cum,Me)Zn(SQ-1,4-Ph-NN) (2), Tp(Cum,Me)Zn(SQ-2,5-TP-NN) (3), and Tp(Cum,Me)Zn(SQ-2,5-Xyl-NN) (4) (SQ = orthosemiquinone and NN = nitronylnitroxide). These complexes are ground-state analogs of the charge-separated excited states formed in photoinduced electron transfer reactions. The intraligand magnetic exchange interaction (J) in these complexes is mediated by the bridges and has been found to stabilize the triplet ground states of 1 and 2. Detailed spectroscopic and bonding calculations have been used to elucidate the role of the bridge fragment (B) and its conformation relative to donor (SQ) and acceptor (NN) on spin density distributions. The computed results correlate well with experimental nitrogen hyperfine coupling constants.

  6. Role of an ultrathin platinum seed layer in antiferromagnet-based perpendicular exchange coupling and its electrical manipulation

    NASA Astrophysics Data System (ADS)

    Wang, Y. Y.; Song, C.; Zhang, J. Y.; Pan, F.

    2017-04-01

    The requirement for low-power consumption advances the development of antiferromagnetic (AFM) spintronics manipulated by electric fields. Here we report an electrical manipulation of metallic AFM moments within IrMn/[Co/Pt] by interface engineering, where ultrathin non-magnetic metals are highlighted between IrMn and ferroelectric substrates. Ultrathin Pt seed layers are proved to be vital in elevating the blocking temperature and enhancing the perpendicular exchange coupling through modulating the domain structures of as-prepared IrMn AFM. Further electrical manipulations of perpendicular magnetic anisotropy crucially verify the indispensable role of pre-deposited ultrathin Pt layers in modulating IrMn antiferromagnetic moments, which is confirmed by the intimate correlation between the electrically manipulating AFM and improving its blocking temperature. Instead of immediate contact between IrMn AFM and ferroelectric substrates in a conventional way, interface engineering by adopting ultrathin seed layers here adds a new twist to the electrical modulation of AFM metals. This would provide scientific basis on how to manipulate AFM moments and optimize the design of practical AFM spintronics.

  7. The Simulation of the Opposing Fluxes of Latent Heat and CO2 over Various Land-Use Types: Coupling a Gas Exchange Model to a Mesoscale Atmospheric Model

    NASA Astrophysics Data System (ADS)

    Reyers, Mark; Krüger, Andreas; Werner, Christiane; Pinto, Joaquim G.; Zacharias, Stefan; Kerschgens, Michael

    2011-04-01

    A mesoscale meteorological model (FOOT3DK) is coupled with a gas exchange model to simulate surface fluxes of CO2 and H2O under field conditions. The gas exchange model consists of a C3 single leaf photosynthesis sub-model and an extended big leaf (sun/shade) sub-model that divides the canopy into sunlit and shaded fractions. Simulated CO2 fluxes of the stand-alone version of the gas exchange model correspond well to eddy-covariance measurements at a test site in a rural area in the west of Germany. The coupled FOOT3DK/gas exchange model is validated for the diurnal cycle at singular grid points, and delivers realistic fluxes with respect to their order of magnitude and to the general daily course. Compared to the Jarvis-based big leaf scheme, simulations of latent heat fluxes with a photosynthesis-based scheme for stomatal conductance are more realistic. As expected, flux averages are strongly influenced by the underlying land cover. While the simulated net ecosystem exchange is highly correlated with leaf area index, this correlation is much weaker for the latent heat flux. Photosynthetic CO2 uptake is associated with transpirational water loss via the stomata, and the resulting opposing surface fluxes of CO2 and H2O are reproduced with the model approach. Over vegetated surfaces it is shown that the coupling of a photosynthesis-based gas exchange model with the land-surface scheme of a mesoscale model results in more realistic simulated latent heat fluxes.

  8. The tolerance to exchanges of the Watson–Crick base pair in the hammerhead ribozyme core is determined by surrounding elements

    PubMed Central

    Przybilski, Rita; Hammann, Christian

    2007-01-01

    Tertiary interacting elements are important features of functional RNA molecules, for example, in all small nucleolytic ribozymes. The recent crystal structure of a tertiary stabilized type I hammerhead ribozyme revealed a conventional Watson–Crick base pair in the catalytic core, formed between nucleotides C3 and G8. We show that any Watson–Crick base pair between these positions retains cleavage competence in two type III ribozymes. In the Arabidopsis thaliana sequence, only moderate differences in cleavage rates are observed for the different base pairs, while the peach latent mosaic viroid (PLMVd) ribozyme exhibits a preference for a pyrimidine at position 3 and a purine at position 8. To understand these differences, we created a series of chimeric ribozymes in which we swapped sequence elements that surround the catalytic core. The kinetic characterization of the resulting ribozymes revealed that the tertiary interacting loop sequences of the PLMVd ribozyme are sufficient to induce the preference for Y3–R8 base pairs in the A. thaliana hammerhead ribozyme. In contrast to this, only when the entire stem–loops I and II of the A. thaliana sequences are grafted on the PLMVd ribozyme is any Watson–Crick base pair similarly tolerated. The data provide evidence for a complex interplay of secondary and tertiary structure elements that lead, mediated by long-range effects, to an individual modulation of the local structure in the catalytic core of different hammerhead ribozymes. PMID:17666711

  9. Proton-Coupled Electron Transfer and a Tyrosine-Histidine Pair in a Photosystem II-Inspired β-Hairpin Maquette: Kinetics on the Picosecond Time Scale.

    PubMed

    Pagba, Cynthia V; McCaslin, Tyler G; Chi, San-Hui; Perry, Joseph W; Barry, Bridgette A

    2016-02-25

    Photosystem II (PSII) and ribonucleotide reductase employ oxidation and reduction of the tyrosine aromatic ring in radical transport pathways. Tyrosine-based reactions involve either proton-coupled electron transfer (PCET) or electron transfer (ET) alone, depending on the pH and the pKa of tyrosine's phenolic oxygen. In PSII, a subset of the PCET reactions are mediated by a tyrosine-histidine redox-driven proton relay, YD-His189. Peptide A is a PSII-inspired β-hairpin, which contains a single tyrosine (Y5) and histidine (H14). Previous electrochemical characterization indicated that Peptide A conducts a net PCET reaction between Y5 and H14, which have a cross-strand π-π interaction. The kinetic impact of H14 has not yet been explored. Here, we address this question through time-resolved absorption spectroscopy and 280-nm photolysis, which generates a neutral tyrosyl radical. The formation and decay of the neutral tyrosyl radical at 410 nm were monitored in Peptide A and its variant, Peptide C, in which H14 is replaced by cyclohexylalanine (Cha14). Significantly, both electron transfer (ET, pL 11, L = lyonium) and PCET (pL 9) were accelerated in Peptide A and C, compared to model tyrosinate or tyrosine at the same pL. Increased electronic coupling, mediated by the peptide backbone, can account for this rate acceleration. Deuterium exchange gave no significant solvent isotope effect in the peptides. At pL 9, but not at pL 11, the reaction rate decreased when H14 was mutated to Cha14. This decrease in rate is attributed to an increase in reorganization energy in the Cha14 mutant. The Y5-H14 mechanism in Peptide A is reminiscent of proton- and electron-transfer events involving YD-H189 in PSII. These results document a mechanism by which proton donors and acceptors can regulate the rate of PCET reactions.

  10. Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel

    SciTech Connect

    Křístková, Anežka; Malkin, Vladimir G.; Komorovsky, Stanislav; Repisky, Michal; Malkina, Olga L.

    2015-03-21

    In this work, we report on the development and implementation of a new scheme for efficient calculation of indirect nuclear spin-spin couplings in the framework of four-component matrix Dirac-Kohn-Sham approach termed matrix Dirac-Kohn-Sham restricted magnetic balance resolution of identity for J and K, which takes advantage of the previous restricted magnetic balance formalism and the density fitting approach for the rapid evaluation of density functional theory exchange-correlation response kernels. The new approach is aimed to speedup the bottleneck in the solution of the coupled perturbed equations: evaluation of the matrix elements of the kernel of the exchange-correlation potential. The performance of the new scheme has been tested on a representative set of indirect nuclear spin-spin couplings. The obtained results have been compared with the corresponding results of the reference method with traditional evaluation of the exchange-correlation kernel, i.e., without employing the fitted electron densities. Overall good agreement between both methods was observed, though the new approach tends to give values by about 4%-5% higher than the reference method. On the average, the solution of the coupled perturbed equations with the new scheme is about 8.5 times faster compared to the reference method.

  11. Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel

    NASA Astrophysics Data System (ADS)

    Křístková, Anežka; Komorovsky, Stanislav; Repisky, Michal; Malkin, Vladimir G.; Malkina, Olga L.

    2015-03-01

    In this work, we report on the development and implementation of a new scheme for efficient calculation of indirect nuclear spin-spin couplings in the framework of four-component matrix Dirac-Kohn-Sham approach termed matrix Dirac-Kohn-Sham restricted magnetic balance resolution of identity for J and K, which takes advantage of the previous restricted magnetic balance formalism and the density fitting approach for the rapid evaluation of density functional theory exchange-correlation response kernels. The new approach is aimed to speedup the bottleneck in the solution of the coupled perturbed equations: evaluation of the matrix elements of the kernel of the exchange-correlation potential. The performance of the new scheme has been tested on a representative set of indirect nuclear spin-spin couplings. The obtained results have been compared with the corresponding results of the reference method with traditional evaluation of the exchange-correlation kernel, i.e., without employing the fitted electron densities. Overall good agreement between both methods was observed, though the new approach tends to give values by about 4%-5% higher than the reference method. On the average, the solution of the coupled perturbed equations with the new scheme is about 8.5 times faster compared to the reference method.

  12. Simultaneous determination of arsenic and mercury species in rice by ion-pairing reversed phase chromatography with inductively coupled plasma mass spectrometry.

    PubMed

    Fang, Yong; Pan, Yushi; Li, Peng; Xue, Mei; Pei, Fei; Yang, Wenjian; Ma, Ning; Hu, Qiuhui

    2016-12-15

    An analytical method using reversed phase chromatography-inductively coupled plasma mass spectrometry for arsenic and mercury speciation analysis was described. The effect of ion-pairing reagent on simultaneous separation of four arsenic (arsenite, arsenate, monomethlyarsonate and dimethylarsinate) and three mercury species (inorganic mercury (Hg(II)), methylmecury and ethylmercury) was investigated. Parameters including concentrations and pH of the mobile phase were optimized. The separation and re-equilibration time was attained within 20min. Meanwhile, a sequential extraction method for arsenic and mercury in rice was tested. Subsequently, 1% HNO3 microwave-assisted extraction was chosen. Calibration curves based on peak area measurements were linear with correlation coefficient greater than 0.9958 for each species in the range studied. The detection limits of the species were in the range of 0.84-2.41μg/L for arsenic and 0.01-0.04μg/L for mercury, respectively. The proposed method was then successfully applied for the simultaneous determination of arsenic and mercury species in rice flour standard material and two kinds of rice from local markets.

  13. Approximate forms of the pair-density-functional kinetic energy on the basis of a rigorous expression with coupling-constant integration

    NASA Astrophysics Data System (ADS)

    Higuchi, Katsuhiko; Higuchi, Masahiko

    2014-12-01

    We propose approximate kinetic energy (KE) functionals of the pair-density (PD)-functional theory on the basis of the rigorous expression with the coupling-constant integration (RECCI) that has been recently derived [Phys. Rev. A 85, 062508 (2012), 10.1103/PhysRevA.85.062508]. These approximate functionals consist of the noninteracting KE and correlation energy terms. It is found that the Thomas-Fermi-Weizsäcker functional is shown to be better as the noninteracting KE term than the Thomas-Fermi and Gaussian model functionals. It is also shown that the correlation energy term is also indispensable for the reduction of the KE error, i.e., reductions of both inappropriateness of the approximate functional and error of the resultant PD. Concerning the correlation energy term, we further propose an approximate functional in addition to using the existing familiar functionals. This functional satisfies the scaling property of the KE functional, and yields a reasonable PD in a sense that the KE, electron-electron interaction, and potentials energies tend to be improved with satisfying the virial theorem. The present results not only suggest the usefulness of the RECCI but also provide the guideline for the further improvement of the RECCI-based KE functional.

  14. Rapid speciation and determination of vanadium compounds using ion-pair reversed-phase ultra-high-performance liquid chromatography inductively coupled plasma-sector field mass spectrometry.

    PubMed

    Kilibarda, Nikola; Afton, Scott E; Harrington, James M; Yan, Fei; Levine, Keith E

    2013-08-23

    Environmental vanadium contamination is a potential concern to public health, as evidenced by its place on the U.S. Environmental Protection Agency Drinking Water Contaminant Candidate List as a priority contaminant. Vanadium toxicity varies significantly between different oxidation states; therefore, it is crucial to be able to monitor the speciation of vanadium in environmental samples. In this study, a novel method is described that utilizes ion-pair reversed-phase ultra-high-performance liquid chromatography with inductively coupled plasma-sector field mass spectrometry (IP-RP-UHPLC-ICP-SFMS) to separate vanadyl and vanadate ions and resolve a major polyatomic spectral interference ((35)Cl(16)O(+)) in less than a minute. Detection limits were obtained in the low ngL(-1) (part per trillion) range with linear calibrations across several orders of magnitude (50ngL(-1)-100μgL(-1)). The mechanism of chromatographic retention was elucidated through investigation of the role of ethylenediaminetetraacetic acid, tetrabutylammonium ion and pH on elution. The optimized method was then applied to the speciation of vanadium in local lake water samples.

  15. The calculation of ionization energies by perturbation, configuration interaction and approximate coupled pair techniques and comparisons with green's function methods for Ne, H 2O and N 2

    NASA Astrophysics Data System (ADS)

    Bacskay, George B.

    1980-05-01

    The vertical valence ionization potentials of Ne, H 2O and N 2 have been calculated by Rayleigh-Schrödinger perturbation and configuration interaction methods. The calculations were carried out in the space of a single determinant reference state and its single and double excitations, using both the N and N - 1 electron Hartree-Fock orbitals as hole/particle bases. The perturbation series for the ion state were generally found to converge fairly slowly in the N electron Hartree-Fock (frozen) orbital basis, but considerably faster in the appropriate N - 1 electron RHF (relaxed) orbital basis. In certain cases, however, due to near-degeneracy effects, partial, and even complete, breakdown of the (non-degenerate) perturbation treatment was observed. The effects of higher excitations on the ionization potentials were estimated by the approximate coupled pair techniques CPA' and CPA″ as well as by a Davidson type correction formula. The final, fully converged CPA″ results are generally in good agreement with those from PNO-CEPA and Green's function calculations as well as experiment.

  16. COUPLING

    DOEpatents

    Frisch, E.; Johnson, C.G.

    1962-05-15

    A detachable coupling arrangement is described which provides for varying the length of the handle of a tool used in relatively narrow channels. The arrangement consists of mating the key and keyhole formations in the cooperating handle sections. (AEC)

  17. Wall energy and wall thickness of exchange-coupled rare-earth transition-metal triple layer stacks

    SciTech Connect

    Raasch, D.; Mathieu, C.

    1997-08-01

    The room-temperature wall energy {sigma}{sub w}=4.0{times}10{sup {minus}3}J/m{sup 2} of an exchange-coupled Tb{sub 19.6}Fe{sub 74.7}Co{sub 5.7}/Dy{sub 28.5}Fe{sub 43.2}Co{sub 28.3} double layer stack can be reduced by introducing a soft magnetic intermediate layer in between both layers exhibiting a significantly smaller anisotropy compared to Tb{endash}FeCo and Dy{endash}FeCo. {sigma}{sub w} will decrease linearly with increasing intermediate layer thickness, d{sub IL}, until the wall is completely located within the intermediate layer for d{sub IL}{ge}d{sub w}, where d{sub w} denotes the wall thickness. Thus, d{sub w} can be obtained from the plot {sigma}{sub w} versus d{sub IL}. We determined {sigma}{sub w} and d{sub w} on Gd{endash}FeCo intermediate layers with different anisotropy behavior (perpendicular and in-plane easy axis) and compared the results with data obtained from Brillouin light-scattering measurements, where exchange stiffness, A, and uniaxial anisotropy, K{sub u}, could be determined. With the knowledge of A and K{sub u}, wall energy and thickness were calculated and showed an excellent agreement with the magnetic measurements. A ten times smaller perpendicular anisotropy of Gd{sub 28.1}Fe{sub 71.9} in comparison to Tb{endash}FeCo and Dy{endash}FeCo resulted in a much smaller {sigma}{sub w}=1.1{times}10{sup {minus}3}J/m{sup 2} and d{sub w}=24nm at 300 K. A Gd{sub 34.1}Fe{sub 61.4}Co{sub 4.5} with in-plane anisotropy at room temperature showed a further reduced {sigma}{sub w}=0.3{times}10{sup {minus}3}J/m{sup 2} and d{sub w}=17nm. The smaller wall energy was a result of a different wall structure compared to perpendicular layers. {copyright} {ital 1997 American Institute of Physics.}

  18. Expressions for Form Factors for Inelastic Scattering and Charge Exchange in Plane-Wave, Distorted-Wave, and Coupled-Channels Reaction Formalisms

    SciTech Connect

    Dietrich, F S

    2006-09-25

    This document is intended to facilitate calculation of inelastic scattering and charge-exchange cross sections in a variety of reaction models, including the plane-wave and distorted-wave approximations and the full coupled-channels treatments. Expressions are given for the coupling potentials between the relevant channels in both coordinate and momentum space. In particular, it is expected that the plane-wave calculations should be useful as a check on the correctness of coupled-channels calculations. The Fourier transform methods used to calculate the plane-wave approximation cross sections are also intended to be used to generate the transition potentials for coupled-channels codes, using a folding model with local effective interactions. Specific expressions are given for calculating transition densities for the folding model in the random phase approximation (RPA).

  19. Ion-exchange reactions on clay minerals coupled with advection/dispersion processes. Application to Na+/Ca2+ exchange on vermiculite: Reactive-transport modeling, batch and stirred flow-through reactor experiments

    NASA Astrophysics Data System (ADS)

    Tertre, E.; Hubert, F.; Bruzac, S.; Pacreau, M.; Ferrage, E.; Prêt, D.

    2013-07-01

    The present study aims at testing the validity of using an Na+/Ca2+ ion-exchange model, derived from batch data to interpret experimental Ca2+-for-Na+ exchange breakthrough curves obtained on vermiculite (a common swelling clay mineral in surface environments). The ion-exchange model was constructed considering the multi-site nature of the vermiculite surface as well as the exchange of all aqueous species (Mg2+ derived from the dissolution of the solid and H+). The proposed ion-exchange model was then coupled with a transport model, and the predicted breakthrough curves were compared with the experimental ones obtained using a well stirred flow-through reactor. For a given solute residence time in the reactor (typically 50 min), our thermodynamic model based on instantaneous equilibrium was found to accurately reproduce several of the experimental breakthrough curves, depending on the Na+ and Ca2+ concentrations of the influents pumped through the reactor. However the model failed to reproduce experimental breakthrough curves obtained at high flow rates and low chemical gradient between the exchanger phase and the solution. An alternative model based on a hybrid equilibrium/kinetic approach was thus used and allowed predicting experimental data. Based on these results, we show that a simple parameter can be used to differentiate between thermodynamic and kinetic control of the exchange reaction with water flow. The results of this study are relevant for natural systems where two aquatic environments having contrasted chemistries interact. Indeed, the question regarding the attainment of a full equilibrium in such a system during the contact time of the aqueous phase with the particle/colloid remains most often open. In this context, we show that when a river (a flow of fresh water) encounters marine colloids, a systematic full equilibrium can be assumed (i.e., the absence of kinetic effects) when the residence time of the solute in 1 m3 of the system is ⩾6200 h.

  20. Effective application of bicelles for conformational analysis of G protein-coupled receptors by hydrogen/deuterium exchange mass spectrometry.

    PubMed

    Duc, Nguyen Minh; Du, Yang; Thorsen, Thor S; Lee, Su Youn; Zhang, Cheng; Kato, Hideaki; Kobilka, Brian K; Chung, Ka Young

    2015-05-01

    G protein-coupled receptors (GPCRs) have important roles in physiology and pathology, and 40% of drugs currently on the market target GPCRs for the treatment of various diseases. Because of their therapeutic importance, the structural mechanism of GPCR signaling is of great interest in the field of drug discovery. Hydrogen/deuterium exchange mass spectrometry (HDX-MS) is a useful tool for analyzing ligand binding sites, the protein-protein interaction interface, and conformational changes of proteins. However, its application to GPCRs has been limited for various reasons, including the hydrophobic nature of GPCRs and the use of detergents in their preparation. In the present study, we tested the application of bicelles as a means of solubilizing GPCRs for HDX-MS studies. GPCRs (e.g., β2-adrenergic receptor [β2AR], μ-opioid receptor, and protease-activated receptor 1) solubilized in bicelles produced better sequence coverage (greater than 90%) than GPCRs solubilized in n-dodecyl-β-D-maltopyranoside (DDM), suggesting that bicelles are a more effective method of solubilization for HDX-MS studies. The HDX-MS profile of β2AR in bicelles showed that transmembrane domains (TMs) undergo lower deuterium uptake than intracellular or extracellular regions, which is consistent with the fact that the TMs are highly ordered and embedded in bicelles. The overall HDX-MS profiles of β2AR solubilized in bicelles and in DDM were similar except for intracellular loop 3. Interestingly, we detected EX1 kinetics, an important phenomenon in protein dynamics, at the C-terminus of TM6 in β2AR. In conclusion, we suggest the application of bicelles as a useful method for solubilizing GPCRs for conformational analysis by HDX-MS.

  1. Domain Structures and Anisotropy in Exchange-coupled [Co/Pd]-NiFe and [Co/Ni]-NiFe Multilayers

    NASA Astrophysics Data System (ADS)

    Tryputen, Larysa; Chung, Sunjae; Mohseni, Majid; Nguyen, T. N. Anh; Åkerman, Johan; Guo, Feng; McMichael, Robert D.; Ross, Caroline A.

    2014-03-01

    Exchange-coupled multilayers [Co/Pd]5-/NiFe and [Co/Ni]4-NiFe with strong perpendicular magnetic anisotropy have been proposed to use in spin-torque switching and oscillators devices with tilted fixed and free layer to improve their functional performance. We present an experimental study of the magnetization behavior of [Co/Pd]5-/NiFe and [Co/Ni]4-NiFe multilayers measured using magnetometry, magnetic force microscopy (MFM) and ferromagnetic resonance (FMR) as a function of the thickness of the top NiFe layer. We varied the thickness of the NiFe layer in [Co/Pd]5-NiFe (t), t = 0 - 80 nm and [Co/Ni]4-NiFe (t), t = 0.5 - 2.5 nm in order to study the interplay between perpendicular magnetization of the Co/Pd or Co/Ni multilayers and in-plane magnetization of the NiFe. Our magnetometry and FMR data suggest that the [Co/Ni]4/NiFe multilayer behaves like a homogeneous ferromagnetic film with anisotropy that reorients towards in-plane as the NiFe thickness increases, whereas the [Co/Pd]5/NiFe multilayer reveals more complex behavior in which the [Co/Pd] layer retains out-of-plane anisotropy while the magnetization of NiFe layer tilts in-plane with increasing thickness. MFM showed that domains with ~0.1 +/-m size were visible in [Co/Pd]-/NiFe with NiFe thickness of 20-80 nm. Multilayers were patterned into sub-100 nm dots using ion beam etching and their magnetization behavior are compared with unpatterned films.

  2. Effective Application of Bicelles for Conformational Analysis of G Protein-Coupled Receptors by Hydrogen/Deuterium Exchange Mass Spectrometry

    NASA Astrophysics Data System (ADS)

    Duc, Nguyen Minh; Du, Yang; Thorsen, Thor S.; Lee, Su Youn; Zhang, Cheng; Kato, Hideaki; Kobilka, Brian K.; Chung, Ka Young

    2015-05-01

    G protein-coupled receptors (GPCRs) have important roles in physiology and pathology, and 40% of drugs currently on the market target GPCRs for the treatment of various diseases. Because of their therapeutic importance, the structural mechanism of GPCR signaling is of great interest in the field of drug discovery. Hydrogen/deuterium exchange mass spectrometry (HDX-MS) is a useful tool for analyzing ligand binding sites, the protein-protein interaction interface, and conformational changes of proteins. However, its application to GPCRs has been limited for various reasons, including the hydrophobic nature of GPCRs and the use of detergents in their preparation. In the present study, we tested the application of bicelles as a means of solubilizing GPCRs for HDX-MS studies. GPCRs (e.g., β2-adrenergic receptor [β2AR], μ-opioid receptor, and protease-activated receptor 1) solubilized in bicelles produced better sequence coverage (greater than 90%) than GPCRs solubilized in n-dodecyl-β-D-maltopyranoside (DDM), suggesting that bicelles are a more effective method of solubilization for HDX-MS studies. The HDX-MS profile of β2AR in bicelles showed that transmembrane domains (TMs) undergo lower deuterium uptake than intracellular or extracellular regions, which is consistent with the fact that the TMs are highly ordered and embedded in bicelles. The overall HDX-MS profiles of β2AR solubilized in bicelles and in DDM were similar except for intracellular loop 3. Interestingly, we detected EX1 kinetics, an important phenomenon in protein dynamics, at the C-terminus of TM6 in β2AR. In conclusion, we suggest the application of bicelles as a useful method for solubilizing GPCRs for conformational analysis by HDX-MS.

  3. Modeling coupled interactions of carbon, water, and ozone exchange between terrestrial ecosystems and the atmosphere. I: model description.

    PubMed

    Nikolov, Ned; Zeller, Karl F

    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. FORFLUX consists of four interconnected modules-a leaf photosynthesis model, a canopy flux model, a soil heat-, water- and CO2- transport model, and a snow pack model. Photosynthesis, water-vapor flux and ozone uptake at the leaf level are computed by the LEAFC3 sub-model. The canopy module scales leaf responses to a stand level by numerical integration of the LEAFC3model over canopy leaf area index (LAI). The integration takes into account (1) radiative transfer inside the canopy, (2) variation of foliage photosynthetic capacity with canopy depth, (3) wind speed attenuation throughout the canopy, and (4) rainfall interception by foliage elements. The soil module uses principles of the diffusion theory to predict temperature and moisture dynamics within the soil column, evaporation, and CO2 efflux from soil. The effect of soil heterogeneity on field-scale fluxes is simulated employing the Bresler-Dagan stochastic concept. The accumulation and melt of snow on the ground is predicted using an explicit energy balance approach. Ozone deposition is modeled as a sum of three fluxes- ozone uptake via plant stomata, deposition to non-transpiring plant surfaces, and ozone flux into the ground. All biophysical interactions are computed hourly while model projections are made at either hourly or daily time step. FORFLUX represents a comprehensive approach to studying ozone deposition and its link to carbon and water cycles in terrestrial ecosystems.

  4. The Importance of Short- and Long-Range Exchange on Various Excited State Properties of DNA Monomers, Stacked Complexes, and Watson-Crick Pairs.

    PubMed

    Raeber, Alexandra E; Wong, Bryan M

    2015-05-12

    We present a detailed analysis of several time-dependent DFT (TD-DFT) methods, including conventional hybrid functionals and two types of nonempirically tuned range-separated functionals, for predicting a diverse set of electronic excitations in DNA nucleobase monomers and dimers. This large and extensive set of excitations comprises a total of 50 different transitions (for each tested DFT functional) that includes several n → π and π → π* valence excitations, long-range charge-transfer excitations, and extended Rydberg transitions (complete with benchmark calculations from high-level EOM-CCSD(T) methods). The presence of localized valence excitations as well as extreme long-range charge-transfer excitations in these systems poses a serious challenge for TD-DFT methods that allows us to assess the importance of both short- and long-range exchange contributions for simultaneously predicting all of these various transitions. In particular, we find that functionals that do not have both short- and full long-range exchange components are unable to predict the different types of nucleobase excitations with the same accuracy. Most importantly, the current study highlights the importance of both short-range exchange and a nonempirically tuned contribution of long-range exchange for accurately predicting the diverse excitations in these challenging nucleobase systems.

  5. Electronic band structure and exchange coupling constants in ACr2X4 spinels ( A=Zn , Cd, Hg; X=O , S, Se)

    NASA Astrophysics Data System (ADS)

    Yaresko, A. N.

    2008-03-01

    We present the results of band structure calculations for ACr2X4 ( A=Zn , Cd, Hg and X=O , S, Se) spinels. Effective exchange coupling constants between Cr spins are determined by fitting the energy of spin spirals to a classical Heisenberg model. The calculations reproduce the change of the sign of the dominant nearest-neighbor exchange interaction J1 from antiferromagnetic in oxides to ferromagnetic in sulfides and selenides. It is verified that the ferromagnetic contribution to J1 is due to indirect hopping between Crt2g and eg states via Xp states. Antiferromagnetic coupling between third Cr neighbors is found to be important in all the ACr2X4 spinels studied, whereas other interactions are much weaker. The results are compared to predictions based on the Goodenough-Kanamori rules of superexchange.

  6. FePt : Al2O3 nanocomposite thin films synthesized by magnetic trapping assisted pulsed laser deposition with reduced intergranular exchange coupling

    NASA Astrophysics Data System (ADS)

    Lin, J. J.; Pan, Z. Y.; Karamat, S.; Mahmood, S.; Lee, P.; Tan, T. L.; Springham, S. V.; Rawat, R. S.

    2008-05-01

    FePt : Al2O3 nanocomposite thin films synthesized by magnetic trapping (MT) assisted pulsed laser deposition (PLD) were found to have lower transition temperature for L10 face-centred-tetragonal (fct) phase due to higher concentration of defects. The low phase transition temperature together with non-magnetic matrix materials helps to reduce grain growth and agglomeration during annealing. Small remanence ratio and coercive squareness for nanocomposite thin films annealed at 300 °C to fct phase confirm that the main intergranular interaction is magnetostatic interaction rather than exchange coupling. The MT assisted PLD can synthesize fct-FePt : Al2O3 nanocomposite thin films with reduced intergranular exchange coupling.

  7. Finite-size scaling effect on Néel temperature of antiferromagnetic Cr2O3 (0001) films in exchange-coupled heterostructures

    NASA Astrophysics Data System (ADS)

    Pati, Satya Prakash; Al-Mahdawi, Muftah; Ye, Shujun; Shiokawa, Yohei; Nozaki, Tomohiro; Sahashi, Masashi

    2016-12-01

    The scaling of antiferromagnetic ordering temperature of corundum-type chromia films has been investigated. Néel temperature TN was determined from the effect of perpendicular exchange bias on the magnetization of a weakly-coupled adjacent ferromagnet. For a thick-film case, the validity of detection is confirmed by a susceptibility measurement. Detection of TN was possible down to 1-nm-thin chromia films. The scaling of ordering temperature with thickness was studied using different buffering materials and compared with Monte-Carlo simulations. The spin-correlation length and the corresponding critical exponent were estimated, and they were consistent between experimental and simulation results. The spin-correlation length is an order of magnitude less than cubic antiferromagnets. We propose that the difference is from the change of number of exchange-coupling links in the two crystal systems.

  8. Magnetic properties of weakly exchange-coupled high spin Co(II) ions in pseudooctahedral coordination evaluated by single crystal X-band EPR spectroscopy and magnetic measurements.

    PubMed

    Neuman, Nicolás I; Winkler, Elín; Peña, Octavio; Passeggi, Mario C G; Rizzi, Alberto C; Brondino, Carlos D

    2014-03-03

    We report single-crystal X-band EPR and magnetic measurements of the coordination polymer catena-(trans-(μ2-fumarato)tetraaquacobalt(II)), 1, and the Co(II)-doped Zn(II) analogue, 2, in different Zn:Co ratios. 1 presents two magnetically inequivalent high spin S = 3/2 Co(II) ions per unit cell, named A and B, in a distorted octahedral environment coordinated to four water oxygen atoms and trans coordinated to two carboxylic oxygen atoms from the fumarate anions, in which the Co(II) ions are linked by hydrogen bonds and fumarate molecules. Magnetic susceptibility and magnetization measurements of 1 indicate weak antiferromagnetic exchange interactions between the S = 3/2 spins of the Co(II) ions in the crystal lattice. Oriented single crystal EPR experiments of 1 and 2 were used to evaluate the molecular g-tensor and the different exchange coupling constants between the Co(II) ions, assuming an effective spin S′= 1/2. Unexpectedly, the eigenvectors of the molecular g-tensor were not lying along any preferential bond direction, indicating that, in high spin Co(II) ions in roughly octahedral geometry with approximately axial EPR signals, the presence of molecular pseudo axes in the metal site does not determine preferential directions for the molecular g-tensor. The EPR experiment and magnetic measurements, together with a theoretical analysis relating the coupling constants obtained from both techniques, allowed us to evaluate selectively the exchange coupling constant associated with hydrogen bonds that connect magnetically inequivalent Co(II) ions (|JAB(1/2)| = 0.055(2) cm(–1)) and the exchange coupling constant associated with a fumarate bridge connecting equivalent Co(II) ions (|JAA(1/2)| ≈ 0.25 (1) cm(–1)), in good agreement with the average J(3/2) value determined from magnetic measurements.

  9. Effect of temperature on magnetization reversal characteristics of ferromagnetic 3 d metal layers within exchange-coupled FeMn-based structures

    NASA Astrophysics Data System (ADS)

    Vas'kovskiy, V. O.; Adanakova, O. A.; Gorkovenko, A. N.; Lepalovskij, V. N.; Svalov, A. V.; Stepanova, E. A.

    2015-12-01

    Multilayer films Fe20Ni80/FeMn/FM (with FM = Ni, Fe11Ni89, Fe20Ni80, Co30Ni70, Fe, Co) have been prepared and their structure has been estimated. Their hysteretic properties and interlayer coupling parameters have been studied in a temperature range of 5-350 K. Regularities of the magnetization reversal of ferromagnetic layers under magnetic exchange-bias conditions have been interpreted.

  10. Coriolis coupling as a source of non-RRKM effects in triatomic near-symmetric top molecules: Diffusive intramolecular energy exchange between rotational and vibrational degrees of freedom.

    PubMed

    Kryvohuz, M; Marcus, R A

    2010-06-14

    A classical theory is proposed to describe the non-RRKM effects in activated asymmetric top triatomic molecules observed numerically in classical molecular dynamics simulations of ozone. The Coriolis coupling is shown to result in an effective diffusive energy exchange between the rotational and vibrational degrees of freedom. A stochastic differential equation is obtained for the K-component of the rotational angular momentum that governs the diffusion.

  11. Muon spin relaxation and magnetic measurements on Ba0.63K0.37BiO3 : Evidence for polaronic strong-coupling phonon-mediated pairing

    NASA Astrophysics Data System (ADS)

    Zhao, Guo-Meng

    2007-07-01

    A penetration depth measurement was carried out on the optimally doped bismuthate superconductor Ba0.63K0.37BiO3 (Tc=29.2K) using the muon-spin-relaxation technique. We find that the temperature dependence of the penetration depth λ(T) of this compound is in excellent agreement with strong-coupling phonon-mediated superconductivity with a reduced energy gap of 2Δ(0)/kBTc=4.4 and a retarded electron-phonon coupling constant λe-p=1.4 . The observed large reduced energy gap rules out the possibility of pairing mechanisms based on coupling to high-energy electronic excitations. Quantitative data analyses indicate that high-temperature superconductivity in bismuthates arises from the Cooper pairing of polaronic charge carriers.

  12. Exchange coupling between soft magnetic ferrite and hard ferromagnetic Sm2Fe17N3 in ferrite/Sm2Fe17N3 composites

    NASA Astrophysics Data System (ADS)

    Imaoka, N.; Kakimoto, E.; Takagi, K.; Ozaki, K.; Tada, M.; Nakagawa, T.; Abe, M.

    2016-05-01

    In our previous work, we succeeded in fabricating ferrite/Sm2Fe17N3 composite magnets from explosive-consolidating Sm2Fe17N3 powders (2μm size) which were coated with a continuous iron ferrite layer (50nm thick) in an aqueous solution. The magnetization curves had no inflection, which suggests that the soft magnetic ferrite layer is exchange-coupled with the hard ferromagnetic Sm2Fe17N3 particles. In this paper, we provide evidence of exchange coupling in ferrite/Sm2Fe17N3 composites by the following means: 1) measurements of recoil permeability, 2) detailed microstructural observation and 3) calculations of the reduction in remanence due to the introduction of a ferrite layer in the Sm2Fe17N3 magnets. Our ferrite/Sm2Fe17N3 composite magnets are a novel type of spring magnet in which an insulating soft magnetic phase is exchange-coupled with hard magnetic phase.

  13. Modelling the bacterial photosynthetic reaction center. VI. Use of density-functional theory to determine the nature of the vibronic coupling between the four lowest-energy electronic states of the special-pair radical cation

    NASA Astrophysics Data System (ADS)

    Reimers, Jeffrey R.; Shapley, Warwick A.; Rendell, Alistair P.; Hush, Noel S.

    2003-08-01

    It is now over ten years since the first FTIR spectra were recorded of the radical cation of the special-pair, a dimer of bacteriochlorophyll molecules that forms the primary electron donor responsible for primary charge separation in bacterial photosynthesis. While spectra of this type promise to reveal much concerning the role of the special pair electron donor in photosynthesis, attempts to model and interpret them have been limited by poor knowledge of the vibrationally specific aspects of the electron-phonon coupling and have thus been restricted to crude model calculations only. We develop techniques through which density-functional theory can be employed to evaluate most of the unknown properties. This includes symmetric-mode displacements, antisymmetric-mode vibronic coupling constants, and interstate electronic couplings evaluated for interactions between the four lowest-energy states of the special-pair cation radical: the ground state, the primary hole-transfer state, and states involving these two combined with SHOMO to HOMO transitions. Geometry optimizations are performed for all four states of the dimer while vibrational analyses are obtained for the first two; vibronic coupling constants are extracted from analysis of stolen infrared transition moments using Herzberg-Teller theory. Quantitatively, these results are employed in the subsequent paper in this series to simulate the observed spectra. Qualitatively, these results indicate that: (1) vibronic coupling occurs through a large number of antisymmetric modes of the dimer rather than through a small number of strongly active modes, (2) the role of symmetric vibrational motions of the dimer is only minor, (3) that the active symmetric modes are significant in number and low in frequency, (4) that vibronic coupling between the hole-transfer state and the SHOMO to HOMO state is relatively weak and influences spectra only near resonance, and (5) that the calculated electronic couplings are

  14. Assessment of the orbital-optimized coupled-electron pair theory for thermochemistry and kinetics: improving on CCSD and CEPA(1).

    PubMed

    Soydaş, Emine; Bozkaya, Uğur

    2014-05-30

    An assessment of the orbital-optimized coupled-electron pair theory [or simply "optimized CEPA(0)," OCEPA(0)] [Bozkaya and Sherrill, J. Chem. Phys. 2013, 139, 054104] for thermochemistry and kinetics is presented. The OCEPA(0) method is applied to closed- and open-shell reaction energies, barrier heights, and radical stabilization energies (RSEs). The performance of OCEPA(0) is compared with those of the MP2, CEPA(0), OCEPA(0), CEPA(1), coupled-cluster singles and doubles (CCSD), and CCSD(T) methods [at complete basis set limits employing cc-pVTZ and cc-pVQZ basis sets]. For the most of the test sets, the OCEPA(0) method performs better than CEPA(0), CEPA(1), and CCSD, and provides accurate results. Especially, for open-shell reaction energies and barrier heights, the OCEPA(0)-CEPA(1) and OCEPA(0)-CCSD differences become obvious. Similarly, for barrier heights and RSEs, the OCEPA(0) method improves on CEPA(0) by 1.6 and 2.3 kcal mol(-1) . Our results demonstrate that the CEPA(0) method dramatically fails when the reference wave function suffers from the spin-contamination problem. Conversely, the OCEPA(0) method can annihilate spin-contamination in the unrestricted-Hartree-Fock initial guess orbitals and can yield stable solutions. For overall evaluation, we conclude that the OCEPA(0) method is quite helpful not only for problematic open-shell systems and transition-states but also for closed-shell molecules. Hence, one may prefer OCEPA(0) over CEPA(0), CEPA(1), and CCSD as an O(N6) method, where N is the number of basis functions, for thermochemistry and kinetics. As discussed previously, the cost of the OCEPA(0) method is as much as of CCSD and CEPA(1) for energy computations. However, for analytic gradient computations, the OCEPA(0) method is two times less expensive than CCSD and CEPA(1). Further, the stationary properties of the OCEPA(0) method making it promising for excited state properties via linear response theory.

  15. Carbon X-ray absorption spectra of fluoroethenes and acetone: a study at the coupled cluster, density functional, and static-exchange levels of theory.

    PubMed

    Fransson, Thomas; Coriani, Sonia; Christiansen, Ove; Norman, Patrick

    2013-03-28

    Near carbon K-edge X-ray absorption fine structure spectra of a series of fluorine-substituted ethenes and acetone have been studied using coupled cluster and density functional theory (DFT) polarization propagator methods, as well as the static-exchange (STEX) approach. With the complex polarization propagator (CPP) implemented in coupled cluster theory, relaxation effects following the excitation of core electrons are accounted for in terms of electron correlation, enabling a systematic convergence of these effects with respect to electron excitations in the cluster operator. Coupled cluster results have been used as benchmarks for the assessment of propagator methods in DFT as well as the state-specific static-exchange approach. Calculations on ethene and 1,1-difluoroethene illustrate the possibility of using nonrelativistic coupled cluster singles and doubles (CCSD) with additional effects of electron correlation and relativity added as scalar shifts in energetics. It has been demonstrated that CPP spectra obtained with coupled cluster singles and approximate doubles (CC2), CCSD, and DFT (with a Coulomb attenuated exchange-correlation functional) yield excellent predictions of chemical shifts for vinylfluoride, 1,1-difluoroethene, trifluoroethene, as well as good spectral features for acetone in the case of CCSD and DFT. Following this, CPP-DFT is considered to be a viable option for the calculation of X-ray absorption spectra of larger π-conjugated systems, and CC2 is deemed applicable for chemical shifts but not for studies of fine structure features. The CCSD method as well as the more approximate CC2 method are shown to yield spectral features relating to π∗-resonances in good agreement with experiment, not only for the aforementioned molecules but also for ethene, cis-1,2-difluoroethene, and tetrafluoroethene. The STEX approach is shown to underestimate π∗-peak separations due to spectral compressions, a characteristic which is inherent to this

  16. Carbon X-ray absorption spectra of fluoroethenes and acetone: A study at the coupled cluster, density functional, and static-exchange levels of theory

    SciTech Connect

    Fransson, Thomas; Norman, Patrick; Coriani, Sonia; Christiansen, Ove

    2013-03-28

    Near carbon K-edge X-ray absorption fine structure spectra of a series of fluorine-substituted ethenes and acetone have been studied using coupled cluster and density functional theory (DFT) polarization propagator methods, as well as the static-exchange (STEX) approach. With the complex polarization propagator (CPP) implemented in coupled cluster theory, relaxation effects following the excitation of core electrons are accounted for in terms of electron correlation, enabling a systematic convergence of these effects with respect to electron excitations in the cluster operator. Coupled cluster results have been used as benchmarks for the assessment of propagator methods in DFT as well as the state-specific static-exchange approach. Calculations on ethene and 1,1-difluoroethene illustrate the possibility of using nonrelativistic coupled cluster singles and doubles (CCSD) with additional effects of electron correlation and relativity added as scalar shifts in energetics. It has been demonstrated that CPP spectra obtained with coupled cluster singles and approximate doubles (CC2), CCSD, and DFT (with a Coulomb attenuated exchange-correlation functional) yield excellent predictions of chemical shifts for vinylfluoride, 1,1-difluoroethene, trifluoroethene, as well as good spectral features for acetone in the case of CCSD and DFT. Following this, CPP-DFT is considered to be a viable option for the calculation of X-ray absorption spectra of larger {pi}-conjugated systems, and CC2 is deemed applicable for chemical shifts but not for studies of fine structure features. The CCSD method as well as the more approximate CC2 method are shown to yield spectral features relating to {pi}*-resonances in good agreement with experiment, not only for the aforementioned molecules but also for ethene, cis-1,2-difluoroethene, and tetrafluoroethene. The STEX approach is shown to underestimate {pi}*-peak separations due to spectral compressions, a characteristic which is inherent to this

  17. Coupled heterocellular arrays in the brain.

    PubMed

    Fróes, M M; Menezes, J R L

    2002-11-01

    Gap junctions are transcellular pathways that enable a dynamic metabolic coupling and a selective exchange of biological signaling mediators. Throughout the course of the brain development these intercellular channels are assembled into regionally and temporally defined patterns. The present review summarizes the possibilities of heterocellular gap junctional pairing in the brain parenchyma, involving glial cells, neurons and neural precursors as well as it highlights on the meaningfulness of these coupled arrays to the concept of brain functional compartments.

  18. An integrated model coupling open-channel flow, turbidity current and flow exchanges between main river and tributaries in Xiaolangdi Reservoir, China

    NASA Astrophysics Data System (ADS)

    Wang, Zenghui; Xia, Junqiang; Li, Tao; Deng, Shanshan; Zhang, Junhua

    2016-12-01

    The ever growing importance of sustainable management of reservoir sedimentation has promoted the development and applications of turbidity current models. However, there are few effective and practical models in literature for turbidity currents in a reservoir where the impounded area involves both the main river and its many tributaries. An integrated numerical model coupling open-channel flow, turbidity current and flow exchanges between main river and tributaries is proposed, which can simulate the complex flow and sediment transport in a reservoir where these three physical processes coexist. The model consists of two sets of governing equations for the open-channel flow and turbidity current, which are based on the modified St. Venant equations by taking into account the effect of lateral flow exchanges. These two sets of equations are solved in the finite volume method framework and the solutions are executed in an alternating calculation mode. Different methods are respectively proposed to calculate the discharge of flow exchange caused by free surface gradient and turbidity current intrusion. For the surface-gradient driven flow exchange, a storage cell method, which re-defines the relationship between water level and representative cross-sectional area, is used to update the water level at confluence. For the turbidity current intrusion, a discharge formula is proposed based on the analysis of the energy and momentum transformation in the intruding turbid water body. This formula differs from previous ones in that the effect of tributary bed slope is considered. Two events of water-sediment regulation conducted in the Xiaolangdi Reservoir in 2004 and 2006 were simulated to test the ability of this model. The predicted reservoir drawdown process, the turbidity current evolution and the sediment venting efficiency were in close agreement with the measurements. The necessity to couple the flow exchanges was demonstrated by comparing the performance of the

  19. Strong perpendicular exchange bias in epitaxial La(0.7)Sr(0.3)MnO3:BiFeO3 nanocomposite films through vertical interfacial coupling.

    PubMed

    Zhang, Wenrui; Chen, Aiping; Jian, Jie; Zhu, Yuanyuan; Chen, Li; Lu, Ping; Jia, Quanxi; MacManus-Driscoll, Judith L; Zhang, Xinghang; Wang, Haiyan

    2015-09-07

    An exchange bias effect with perpendicular anisotropy is of great interest owing to potential applications such as read heads in magnetic storage devices with high thermal stability and reduced dimensions. Here we report a novel approach for achieving perpendicular exchange bias by orienting the ferromagnetic/antiferromagnetic coupling in the vertical geometry through a unique vertically aligned nanocomposite (VAN) design. Our results demonstrate robust perpendicular exchange bias phenomena in micrometer-thick films employing a prototype material system of antiferromagnetic BiFeO3 and ferromagnetic La0.7Sr0.3MnO3. The unique response of exchange bias to a perpendicular magnetic field reveals the existence of exchange coupling along their vertical heterointerfaces, which exhibits a strong dependence on their strain states. This VAN approach enables a large selection of material systems for achieving perpendicular exchange bias, which could lead to advanced spintronic devices.

  20. Structural and functional analysis of the transmembrane segment pair VI and VII of the NHE1 isoform of the Na+/H+ exchanger.

    PubMed

    Alves, Claudia; Lee, Brian L; Sykes, Brian D; Fliegel, Larry

    2014-06-10

    Isoform 1 of the mammalian Na(+)/H(+) exchanger (NHE1) is a ubiquitously expressed plasma membrane pH regulatory protein. It removes one intracellular H(+) in exchange for one extracellular Na(+). The 500 N-terminal amino acids comprise the catalytic membrane domain and fold into 12 transmembrane (TM) segments. To gain insight into the structure and function of human NHE1, a region spanning transmembrane domains VI and VII was expressed and purified, and the structure was determined using nuclear magnetic resonance (NMR). Segment VI includes two structurally conserved regions corresponding to two short α-helices involving residues 229-236 and 239-247. Segment VII includes one long helical region spanning residues 255-274. The NMR structure of the peptide containing transmembrane domains VI and VII was very similar to the previously published structures of the single-transmembrane segments except that TM VII was not kinked. Tryptophan scanning site-directed mutagenesis of TM VI demonstrated that mutation of residues V240-V245 to tryptophan eliminated NHE1 activity when the full length protein was expressed in cells. In contrast, mutants F246W and E247W were functional. Double mutant V242F/F260V retained activity, while the individual mutations were not active. The results suggest that the region of TM VI from V240 to V245 is closely associated with TM VII and that, in agreement with the NMR structure of VI-VII segments, V242 and F260 are in close association. A study of two transmembrane peptides provides further insight into the structure of the NHE1 protein.

  1. Bistable magnetoresistance switching in exchange-coupled CoFe₂O₄--Fe₃O₄ binary nanocrystal superlattices by self-assembly and thermal annealing.

    PubMed

    Chen, Jun; Ye, Xingchen; Oh, Soong Ju; Kikkawa, James M; Kagan, Cherie R; Murray, Christopher B

    2013-02-26

    Self-assembly of multicomponent nanocrystal superlattices provides a modular approach to the design of metamaterials by choosing constituent nanocrystal building blocks with desired physical properties and engineering the interparticle coupling. In this work, we report the self-assembly of binary nanocrystal superlattices composed of magnetically hard CoFe₂O₄ nanocrystals and magnetically soft Fe₃O₄ nanocrystals. Both NaZn₁₃- and MgZn₂-type CoFe₂O₄--Fe₃O₄ binary nanocrystal superlattices have been formed by the liquid-air interfacial assembly approach. Exchange coupling is achieved in both types of binary superlattices after thermal annealing under vacuum at 400 °C. The exchange-coupled CoFe₂O₄--Fe₃O₄ binary nanocrystal superlattices show single-phase magnetization switching behavior and magnetoresistance switching behavior below 200 K. The NaZn₁₃-type CoFe₂O₄--Fe₃O₄ binary nanocrystal superlattices annealed at 500 °C even exhibit bistable magnetoresistance switching behavior at room temperature constituting a simple nonvolatile memory function.

  2. Pick a Pair. Pancake Pairs

    ERIC Educational Resources Information Center

    Miller, Pat

    2005-01-01

    Cold February weather and pancakes are a traditional pairing. Pancake Day began as a way to eat up the foods that were abstained from in Lent--traditionally meat, fat, eggs and dairy products. The best-known pancake event is The Pancake Day Race in Buckinghamshire, England, which has been run since 1445. This column describes pairs of books that…

  3. Coupling fast water exchange to slow molecular tumbling in Gd3+ chelates: why faster is not always better

    PubMed Central

    Avedano, Stefano; Botta, Mauro; Haigh, Julian S.; Longo, Dario; Woods, Mark

    2013-01-01

    The influence of dynamics on solution state structure is a widely overlooked consideration in chemistry. Variations in Gd3+ chelate hydration with changing coordination geometry and dissociative water exchange kinetics substantially impact the effectiveness (or relaxivity) of mono-hydrated Gd3+ chelates as T1-shortening contrast agents for MRI. Theory shows that relaxivity is highly dependent upon the Gd3+-water proton distance (rGdH) and yet this distance is almost never considered as a variable in assessing the relaxivity of a Gd3+ chelate as a potential contrast agent. The consequence of this omission can be seen when considering the relaxivity of isomeric Gd3+ chelates that exhibit different dissociative water exchange kinetics. The results described herein show that the relaxivity of a chelate with ‘optimal’ dissociative water exchange kinetics is actually lower than that of an isomeric chelate with ‘sub-optimal’ dissociative water exchange. When the rate of molecular tumbling of these chelates is slowed, an approach that has long been understood to increase relaxivity, the observed difference in relaxivity is increased with the more rapidly exchanging (‘optimal’) chelate exhibiting lower relaxivity than the ‘sub-optimally’ exchanging isomer. The difference between the chelates arises from a non-field dependent parameter: either the hydration number (q) or rGdH. For solution state Gd3+ chelates, changes in the values of q and rGdH are indistinguishable. These parametric expressions simply describe the hydration state of the chelate – i.e. the number and position of closely associating water molecules. The hydration state (q/rGdH6) of a chelate is intrinsically linked to its dissociative water exchange rate kex and the interrelation of these parameters must be considered when examining the relaxivity of Gd3+ chelates. The data presented herein indicates that the changes in the hydration parameter (q/rGdH6) associated with changing dissociative

  4. Material Studies Related to the Use of NaK Heat Exchangers Coupled to Stirling Heater Heads

    NASA Technical Reports Server (NTRS)

    Locci, Ivan E.; Bowman, Cheryl L.; Geng, Steven M.; Robbie, Malcolm G.

    2011-01-01

    NASA has been supporting design studies and technology development that could provide power to an outpost on the Moon, Mars, or an asteroid. Technology development efforts have included fabrication and evaluation of components used in a Stirling engine power conversion system. Destructive material evaluation was performed on a NaK shell heat exchanger that was developed by the NASA Glenn Research Center (GRC) and integrated with a commercial 1 kWe Stirling convertor from Sunpower Incorporated. The NaK Stirling test demonstrated Stirling convertor electrical power generation using a pumped liquid metal heat source under thermal conditions that represent the heat exchanger liquid metal loop in a Fission Power Systems (FPS) reactor. The convertors were operated for a total test time of 66 hr at a maximum temperature of 823 K. After the test was completed and NaK removed, the heat exchanger assembly was sectioned to evaluate any material interactions with the flowing liquid metal. Several dissimilar-metal braze joint options, crucial for the heat exchanger transfer path, were also investigated. A comprehensive investigation was completed and lessons learned for future heat exchanger development efforts are discussed.

  5. Tunable High-Field Magnetization in Strongly Exchange-Coupled Freestanding Co/CoO Core/Shell Coaxial Nanowires.

    PubMed

    Salazar-Alvarez, German; Geshev, Julian; Agramunt-Puig, Sebastià; Navau, Carles; Sanchez, Alvaro; Sort, Jordi; Nogués, Josep

    2016-08-31

    The exchange bias properties of Co/CoO coaxial core/shell nanowires were investigated with cooling and applied fields perpendicular to the wire axis. This configuration leads to unexpected exchange-bias effects. First, the magnetization value at high fields is found to depend on the field-cooling conditions. This effect arises from the competition between the magnetic anisotropy and the Zeeman energies for cooling fields perpendicular to the wire axis. This allows imprinting predefined magnetization states to the antiferromagnetic (AFM) shell, as corroborated by micromagnetic simulations. Second, the system exhibits a high-field magnetic irreversibility, leading to open hysteresis loops attributed to the AFM easy axis reorientation during the reversal (effect similar to athermal training). A distinct way to manipulate the high-field magnetization in exchange-biased systems, beyond the archetypical effects, was thus experimentally and theoretically demonstrated.

  6. Influence of temperature on structure and magnetic properties of exchange coupled TbCo/FeNi bilayers.

    PubMed

    Svalov, A V; Balymov, K G; Fernández, A; Orue, I; Larrañaga, A; Vas'kovsky, V O; Gutiérrez, J; Kurlyandskaya, G V

    2012-09-01

    Among amorphous films of rare earth-transition metal (RE-TM) alloys as exchange-biasing layers in magnetoresistive heads and spin-valve sensors, the amorphous Tb-Co films have most high practical potential. In the present work the influence of the temperature and the heat treatment parameters on the structure and magnetic properties was studied for exchange bias FeNi/Tb35Co65 bilayers annealed in vacuum or a nitrogen flow. A simple explanation of the dependence of the magnetic properties on the temperature and the heat treatment parameters connected with structural changes in each one of the layers was proposed.

  7. On the occurrence of plateaus in the dependence of critical temperatures on oxygen content in HTSC cuprates Quantitative analysis for Bi 2Sr 2CaCu 2O 8+ x on the basis of indirect-exchange pairing

    NASA Astrophysics Data System (ADS)

    Jansen, L.; Block, R.

    1997-02-01

    Plateaus observed, with several cuprates, in the dependence of critical temperatures on oxygen content are analyzed on the basis of indirect-exchange Cooper-pair formation via oxygen anions (oxygen-mediated superconductivity), with emphasis on recent experimental results by Li et al. (1994) for Bi 2Sr 2CaCu 2O 8+ x. It is shown that these results can be quantitatively explained in the framework of the indirect-exchange formalism. The plateau structure is found to arise as a compensating effect on Tc from hole doping and a change in density of oxygen anions in (or near) the CuO 2 layers. The observed steep decrease of TC in underdoped samples is ascribed to a rapid loss of macroscopic phase coherence with decreasing oxygen content. Extrapolating the analysis to the double-plateau (“chair”) structure of TC( x) in YBa 2Cu 3O 7- x, the origin of the first (60 K) plateau is similar to that in the Bi-compound, whereas the increase to TC ≈ 90 K is due to participation by the basal (chain) plane in superconductivity.

  8. Seeking to quantify the ferromagnetic-to-antiferromagnetic interface coupling resulting in exchange bias with various thin-film conformations

    SciTech Connect

    Hsiao, C. H.; Wang, S.; Ouyang, H.; Desautels, R. D.; Lierop, J. van; Lin, K. W.

    2014-08-07

    Ni{sub 3}Fe/(Ni, Fe)O thin films with bilayer and nanocrystallite dispersion morphologies are prepared with a dual ion beam deposition technique permitting precise control of nanocrystallite growth, composition, and admixtures. A bilayer morphology provides a Ni{sub 3}Fe-to-NiO interface, while the dispersion films have different mixtures of Ni{sub 3}Fe, NiO, and FeO nanocrystallites. Using detailed analyses of high resolution transmission electron microscopy images with Multislice simulations, the nanocrystallites' structures and phases are determined, and the intermixing between the Ni{sub 3}Fe, NiO, and FeO interfaces is quantified. From field-cooled hysteresis loops, the exchange bias loop shift from spin interactions at the interfaces are determined. With similar interfacial molar ratios of FM-to-AF, we find the exchange bias field essentially unchanged. However, when the interfacial ratio of FM to AF was FM rich, the exchange bias field increases. Since the FM/AF interface ‘contact’ areas in the nanocrystallite dispersion films are larger than that of the bilayer film, and the nanocrystallite dispersions exhibit larger FM-to-AF interfacial contributions to the magnetism, we attribute the changes in the exchange bias to be from increases in the interfacial segments that suffer defects (such as vacancies and bond distortions), that also affects the coercive fields.

  9. The coupling between stability and ion pair formation in magnesium electrolytes from first-principles quantum mechanics and classical molecular dynamics.

    PubMed

    Rajput, Nav Nidhi; Qu, Xiaohui; Sa, Niya; Burrell, Anthony K; Persson, Kristin A

    2015-03-11

    In this work we uncover a novel effect between concentration dependent ion pair formation and anion stability at reducing potentials, e.g., at the metal anode. Through comprehensive calculations using both first-principles as well as well-benchmarked classical molecular dynamics over a matrix of electrolytes, covering solvents and salt anions with a broad range in chemistry, we elucidate systematic correlations between molecular level interactions and composite electrolyte properties, such as electrochemical stability, solvation structure, and dynamics. We find that Mg electrolytes are highly prone to ion pair formation, even at modest concentrations, for a wide range of solvents with different dielectric constants, which have implications for dynamics as well as charge transfer. Specifically, we observe that, at Mg metal potentials, the ion pair undergoes partial reduction at the Mg cation center (Mg(2+) → Mg(+)), which competes with the charge transfer mechanism and can activate the anion to render it susceptible to decomposition. Specifically, TFSI(-) exhibits a significant bond weakening while paired with the transient, partially reduced Mg(+). In contrast, BH4(-) and BF4(-) are shown to be chemically stable in a reduced ion pair configuration. Furthermore, we observe that higher order glymes as well as DMSO improve the solubility of Mg salts, but only the longer glyme chains reduce the dynamics of the ions in solution. This information provides critical design metrics for future electrolytes as it elucidates a close connection between bulk solvation and cathodic stability as well as the dynamics of the salt.

  10. Spin transfer torque switching in exchange-coupled amorphous GdFeCo/TbFe bilayers for thermally assisted MRAM application

    NASA Astrophysics Data System (ADS)

    Dai, Bing; Guo, Yong; Zhu, Jiaqi; Kato, Takeshi; Iwata, Satoshi; Tsunashima, Shigeru; Yang, Lei; Han, Jiecai

    2017-04-01

    Exchange-coupled amorphous GdFeCo/TbFe memory layers in giant magneto-resistance (GMR) devices for spin transfer torque (STT) switching have been studied, and temperature dependence of the critical current density of the GMR devices was measured to discuss the effect of exchange-coupled bilayers as a memory layer of the thermally assisted magnetic random access memory (MRAM). The GMR devices having amorphous GdFeCo and TbFe memory bilayers with various thicknesses were prepared by magnetron sputtering and subsequent micro-fabrication processes. A pulsed current was applied to the GMR devices in order to investigate the spin transfer torque (STT) switching. The maximum magneto-resistance (MR) ratio was around 0.15%, and the coercivity of the memory bilayer increased with the TbFe thickness and decreased with elevating temperature. The critical current densities J c to switch the memory bilayer with structure of Gd21.4 (Fe90Co10)78.6(9 nm)/Tb16Fe84 (1 nm) as low as 2.2  ×  107 A cm‑2 was obtained. The J c reduced with increasing the temperature and was found to scale with the effective anisotropy K eff of GdFeCo/TbFe bilayer, which is believed to be suitable for the application of thermally assisted STT-MRAM.

  11. Thickness dependence of exchange coupling in epitaxial Fe3O4/CoFe2O4 soft/hard magnetic bilayers

    NASA Astrophysics Data System (ADS)

    Lavorato, G.; Winkler, E.; Rivas-Murias, B.; Rivadulla, F.

    2016-08-01

    Epitaxial magnetic heterostructures of (soft -) Fe3O4/(hard -) CoFe2O4(001 ) have been fabricated with a varying thicknesses of soft ferrite from 5 to 25 nm. We report a change in the regime of magnetic interaction between the layers from rigid-coupling to exchange-spring behavior, above a critical thickness of the soft magnetic Fe3O4 layer. We show that the symmetry and epitaxial matching between the spinel structures of CoFe2O4 and Fe3O4 at the interface stabilize the Verwey transition close to the bulk value even for 5-nm-thick Fe3O4 . The large interface exchange-coupling constant estimated from low-temperature M (H ) data confirmed the good quality of the ferrite-ferrite interface and the major role played by the interface in the magnetization dynamics. The results presented here constitute a model system for understanding the magnetic behavior of interfaces in core/shell nanoparticles and magnetic oxide-based spintronic devices.

  12. The coupling between stability and ion pair formation in magnesium electrolytes from first-principles quantum mechanics and classical molecular dynamics

    DOE PAGES

    Rajput, Nav Nidhi; Qu, Xiaohuui; Sa, Niya; ...

    2015-02-10

    Here in this work we uncover a novel effect between concentration dependent ion pair formation and anion stability at reducing potentials, e.g., at the metal anode. Through comprehensive calculations using both first-principles as well as well-benchmarked classical molecular dynamics over a matrix of electrolytes, covering solvents and salt anions with a broad range in chemistry, we elucidate systematic correlations between molecular level interactions and composite electrolyte properties, such as electrochemical stability, solvation structure, and dynamics. We find that Mg electrolytes are highly prone to ion pair formation, even at modest concentrations, for a wide range of solvents with different dielectricmore » constants, which have implications for dynamics as well as charge transfer. Specifically, we observe that, at Mg metal potentials, the ion pair undergoes partial reduction at the Mg cation center (Mg2+ -> Mg+), which competes with the charge transfer mechanism and can activate the anion to render it susceptible to decomposition. Specifically, TFSI exhibits a significant bond weakening while paired with the transient, partially reduced Mg+. In contrast, BH4$-$ and BF4$-$ are shown to be chemically stable in a reduced ion pair configuration. Furthermore, we observe that higher order glymes as well as DMSO improve the solubility of Mg salts, but only the longer glyme chains reduce the dynamics of the ions in solution. This information provides critical design metrics for future electrolytes as it elucidates a close connection between bulk solvation and cathodic stability as well as the dynamics of the salt.« less

  13. The coupling between stability and ion pair formation in magnesium electrolytes from first-principles quantum mechanics and classical molecular dynamics

    SciTech Connect

    Rajput, Nav Nidhi; Qu, Xiaohuui; Sa, Niya; Burrell, Anthony K.; Persson, Kristin A.

    2015-02-10

    Here in this work we uncover a novel effect between concentration dependent ion pair formation and anion stability at reducing potentials, e.g., at the metal anode. Through comprehensive calculations using both first-principles as well as well-benchmarked classical molecular dynamics over a matrix of electrolytes, covering solvents and salt anions with a broad range in chemistry, we elucidate systematic correlations between molecular level interactions and composite electrolyte properties, such as electrochemical stability, solvation structure, and dynamics. We find that Mg electrolytes are highly prone to ion pair formation, even at modest concentrations, for a wide range of solvents with different dielectric constants, which have implications for dynamics as well as charge transfer. Specifically, we observe that, at Mg metal potentials, the ion pair undergoes partial reduction at the Mg cation center (Mg2+ -> Mg+), which competes with the charge transfer mechanism and can activate the anion to render it susceptible to decomposition. Specifically, TFSI exhibits a significant bond weakening while paired with the transient, partially reduced Mg+. In contrast, BH4$-$ and BF4$-$ are shown to be chemically stable in a reduced ion pair configuration. Furthermore, we observe that higher order glymes as well as DMSO improve the solubility of Mg salts, but only the longer glyme chains reduce the dynamics of the ions in solution. This information provides critical design metrics for future electrolytes as it elucidates a close connection between bulk solvation and cathodic stability as well as the dynamics of the salt.

  14. Magnetic Interactions in the Copper Complex (L-Aspartato)(1,10-phenanthroline)copper(II) Hydrate. An Exchange-Coupled Extended System with Two Dissimilar Copper Ions.

    PubMed

    Brondino, Carlos D.; Calvo, Rafael; Atria, Ana María; Spodine, Evgenia; Nascimento, Otaciro R.; Peña, Octavio

    1997-07-02

    We report EPR measurements in single-crystal samples at the microwave frequencies 9.8 and 34.3 GHz and magnetic susceptibility measurements in polycrystalline samples for the ternary complex of copper with aspartic acid and phenanthroline, (L-aspartato)(1,10-phenanthroline)copper(II) hydrate. The crystal lattice of this compound is composed of two dissimilar copper ions identified as Cu(A) and Cu(B), which are in two types of copper chains called A and B, respectively, running parallel to the b crystal axis. The copper ions in the A chains are connected by the aspartic acid molecule, and those in the B chains by a chemical path that involves a carboxylate bridge and a hydrogen bond. Both chains are held together by a complex network of hydrogen bonds and by hydrophobic interactions between aromatic amines. Magnetic susceptibility data indicate a Curie-Weiss behavior in the studied temperature range (2-300 K). The EPR spectra at 9.8 GHz display a single exchange collapsed resonance for any magnetic field orientation, in the so-called strong exchange regime. Those at 34.3 GHz are within the so-called weak exchange regime and display two resonances which belong to each type of copper ion chain. The decoupling of the spectra at 34.3 GHz using a theory based on Anderson's model for the case of two weakly exchange coupled spins S = (1)/(2) allows one to obtain the angular variation of the squares of the g-factor and the peak-to-peak line width of each resonance. This model also allows one to evaluate the exchange parameter |J(AB)/k| = 2.7(6) mK associated with the chemical path connecting dissimilar copper ions. The line width data obtained for each component of the spectra at 34.3 GHz are analyzed in terms of a model based on Kubo and Tomita's theory, to obtain the exchange parameters |J(A)/k| = 0.77(2) K and |J(B)/k| = 1.44(2) K associated with the chemical paths connecting the similar copper ions of types A and B, respectively.

  15. Majorana fermions and odd-frequency Cooper pairs in a normal-metal nanowire proximity-coupled to a topological superconductor

    NASA Astrophysics Data System (ADS)

    Asano, Yasuhiro; Tanaka, Yukio

    2013-03-01

    We discuss a strong relationship between Majorana fermions and odd-frequency Cooper pairs which appear at a disordered normal (N) nanowire attached to a topologically nontrivial superconducting (S) one. The transport properties in superconducting nanowire junctions show universal behaviors irrespective of the degree of disorder: the quantized zero-bias differential conductance at 2e2/h in NS junction and the fractional current-phase (J-φ) relationship of the Josephson effect in SNS junction J∝sin(φ/2). Such behaviors are exactly the same as those found in the anomalous proximity effect of odd-parity spin-triplet superconductors. We show that the odd-frequency pairs exist wherever the Majorana fermions stay.

  16. Phase diagram in exchange-coupled CoTb/[Co/Pt] multilayer-based magnetic tunnel junctions

    NASA Astrophysics Data System (ADS)

    Bersweiler, M.; Lacour, D.; Dumesnil, K.; Montaigne, F.; Hehn, M.

    2015-12-01

    Magnetic and magneto-transport properties of [Co/Pt]/MgO/[Co/Pt]CoTb magnetic tunnel junctions have been investigated. Depending on the thickness of the Pt layer, temperature, and field history, the [Co/Pt]CoTb hard layer shows complex behaviors that can be reproduced by micromagnetic calculations. The magnetic tunnel junctions appear to exhibit conventional behavior but also exchange bias and spring magnet and domain duplication phenomena that have been observed combining magnetometry and interface-sensitive spin-dependent tunnel transport.

  17. Interlayer exchange coupled composite free layer for CoFeB/MgO based perpendicular magnetic tunnel junctions

    NASA Astrophysics Data System (ADS)

    Singh, Amritpal; Schwarm, Samuel; Mryasov, Oleg; Gupta, Subhadra

    2013-11-01

    We have investigated the effect of Ta insertion thickness on perpendicular magnetic anisotropy (PMA) in [Co/Pt multi-layers]/Ta/CoFeB (Hard/Soft) composite free layer. For insertions less than 0.6 nm thick, the ferromagnetic exchange was strong enough to switch the two layers together. The exchange turned from ferromagnetic to anti-ferromagnetic in nature for Ta insertion thickness above 0.7 nm. We observed increase in PMA with increasing Ta insertion thickness. It was noticed that this increase in PMA was caused by the enhancement of CoFeB/MgO interface anisotropy. The interface anisotropy increased by more than 0.9 erg/cm2 as the Ta insertion thickness increased from 0 nm to 0.5 nm. The Hk value for the composite free layer with 0.5 nm thick Ta insertion is around 11 kOe leading to a high thermal stability factor, estimated around 152 for 20 nm nano-dots.

  18. Supercritical fluid chromatography coupled with in-source atmospheric pressure ionization hydrogen/deuterium exchange mass spectrometry for compound speciation.

    PubMed

    Cho, Yunju; Choi, Man-Ho; Kim, Byungjoo; Kim, Sunghwan

    2016-04-29

    An experimental setup for the speciation of compounds by hydrogen/deuterium exchange (HDX) with atmospheric pressure ionization while performing chromatographic separation is presented. The proposed experimental setup combines the high performance supercritical fluid chromatography (SFC) system that can be readily used as an inlet for mass spectrometry (MS) and atmospheric pressure photo ionization (APPI) or atmospheric pressure chemical ionization (APCI) HDX. This combination overcomes the limitation of an approach using conventional liquid chromatography (LC) by minimizing the amount of deuterium solvents used for separation. In the SFC separation, supercritical CO2 was used as a major component of the mobile phase, and methanol was used as a minor co-solvent. By using deuterated methanol (CH3OD), AP HDX was achieved during SFC separation. To prove the concept, thirty one nitrogen- and/or oxygen-containing standard compounds were analyzed by SFC-AP HDX MS. The compounds were successfully speciated from the obtained SFC-MS spectra. The exchange ions were observed with as low as 1% of CH3OD in the mobile phase, and separation could be performed within approximately 20min using approximately 0.24 mL of CH3OD. The results showed that SFC separation and APPI/APCI HDX could be successfully performed using the suggested method.

  19. Coupling of atmospheric model, UMO and ocean model, POM with emphasis on exact conservation of exchanged fluxes or SST and computational efficiency

    NASA Astrophysics Data System (ADS)

    Rajkovic, Borivoj; Podrascanin, Zorica; Janjic, Zavisa

    2015-04-01

    The atmospheric unified model (UMO) is a non-hydrostatic model developed by Z. Janjic and is already written as a parallel code. The Princeton ocean mode (POM), developed by G. Mellor and A. Blumberg was taken as a serial code and inserted into UMO as its subroutine (more precisely as two subroutines) and was transformed in parallel using MPICH style, same as UMO. When atmospheric and ocean models are coupled part of the new model has on one side to "bring" atmospheric fluxes of energy and momentum to ocean and on the other to "bring" sea surface temperature to atmosphere. Usually it means interpolation between respective grids possibly with some loss of accuracy in that process. In the parallel mode there is even more important consideration of computational efficiency having in mind that we have computers with several thousands of cores and that will only increase with time. Problem of conservation was solved by the adaptation of the POM's grid so that each UMO's cell is divided into four (eight, sixteen,..) cells thus granting exact conservation. The computational efficiency was much more difficult task. In order to reduce cross processor communications to minimum during preprocessing of the coupled model two pairs of transformation matrices are created. In the case of atmospheric fluxes the first matrix has information which grid cells of POM receive information from each UMO grid cell. Since it is possible (and always happens) that the atmospheric cell partly "covers" several ocean cells the second matrix has starting and ending indices of sub-cells of atmospheric cell and corresponding ocean cells. An analogous pair of matrices is created for the transformation of the SST.

  20. Excited state proton-coupled electron transfer in 8-oxoG-C and 8-oxoG-A base pairs: a time dependent density functional theory (TD-DFT) study.

    PubMed

    Kumar, Anil; Sevilla, Michael D

    2013-08-01

    In a recent experiment, the repair efficiency of DNA thymine cyclobutane dimers (T<>T) on UV excitation of 8-oxoG base paired either to C or A was reported. An electron transfer mechanism from an excited charge transfer state of 8-oxoG-C (or 8-oxoG-A) to T<>T was proposed and 8-oxoG-A was found to be 2-3 times more efficient than 8-oxoG-C in repair of T<>T. Intra base pair proton transfer (PT) in charge transfer (CT) excited states of the base pairs was proposed to quench the excited state and prevent T<>T repair. In this work, we investigate this process with TD-DFT calculations of the excited states of 8-oxoG-C and 8-oxoG-A base pairs in the Watson-Crick and Hoogsteen base pairs using long-range corrected density functional, ωB97XD/6-31G* method. Our gas phase calculations showed that CT excited state ((1)ππ*(CT)) of 8-oxoG-C appears at lower energy than the 8-oxoG-A. For 8-oxoG-C, TD-DFT calculations show the presence of a conical intersection (CI) between the lowest (1)ππ*(PT-CT) excited state and the ground state which likely deactivates the CT excited state via a proton-coupled electron transfer (PCET) mechanism. The (1)ππ*(PT-CT) excited state of 8-oxoG-A base pair lies at higher energy and its crossing with ground state is inhibited because of a high energy gap between (1)ππ*(PT-CT) excited state and ground state. Thus the gas phase calculations suggest the 8-oxoG-A would have longer excited state lifetimes. When the effect of solvation is included using the PCM model, both 8-oxoG-A and 8-oxoG-C show large energy gaps between the ground state and both the excited CT and PT-CT states and suggest little difference would be found between the two base pairs in repair of the T<>T lesion. However, in the FC region the solvent effect is greatly diminished owing to the slow dielectric response time and smaller gaps would be expected.

  1. Comparison of Three Efficient Approximate Exact-Exchange Algorithms: The Chain-of-Spheres Algorithm, Pair-Atomic Resolution-of-the-Identity Method, and Auxiliary Density Matrix Method.

    PubMed

    Rebolini, Elisa; Izsák, Róbert; Reine, Simen Sommerfelt; Helgaker, Trygve; Pedersen, Thomas Bondo

    2016-08-09

    We compare the performance of three approximate methods for speeding up evaluation of the exchange contribution in Hartree-Fock and hybrid Kohn-Sham calculations: the chain-of-spheres algorithm (COSX; Neese , F. Chem. Phys. 2008 , 356 , 98 - 109 ), the pair-atomic resolution-of-identity method (PARI-K; Merlot , P. J. Comput. Chem. 2013 , 34 , 1486 - 1496 ), and the auxiliary density matrix method (ADMM; Guidon , M. J. Chem. Theory Comput. 2010 , 6 , 2348 - 2364 ). Both the efficiency relative to that of a conventional linear-scaling algorithm and the accuracy of total, atomization, and orbital energies are compared for a subset containing 25 of the 200 molecules in the Rx200 set using double-, triple-, and quadruple-ζ basis sets. The accuracy of relative energies is further compared for small alkane conformers (ACONF test set) and Diels-Alder reactions (DARC test set). Overall, we find that the COSX method provides good accuracy for orbital energies as well as total and relative energies, and the method delivers a satisfactory speedup. The PARI-K and in particular ADMM algorithms require further development and optimization to fully exploit their indisputable potential.

  2. An observational constraint on stomatal function in forests: evaluating coupled carbon and water vapor exchange with carbon isotopes in the Community Land Model (CLM4.5)

    NASA Astrophysics Data System (ADS)

    Raczka, Brett; Duarte, Henrique F.; Koven, Charles D.; Ricciuto, Daniel; Thornton, Peter E.; Lin, John C.; Bowling, David R.

    2016-09-01

    Land surface models are useful tools to quantify contemporary and future climate impact on terrestrial carbon cycle processes, provided they can be appropriately constrained and tested with observations. Stable carbon isotopes of CO2 offer the potential to improve model representation of the coupled carbon and water cycles because they are strongly influenced by stomatal function. Recently, a representation of stable carbon isotope discrimination was incorporated into the Community Land Model component of the Community Earth System Model. Here, we tested the model's capability to simulate whole-forest isotope discrimination in a subalpine conifer forest at Niwot Ridge, Colorado, USA. We distinguished between isotopic behavior in response to a decrease of δ13C within atmospheric CO2 (Suess effect) vs. photosynthetic discrimination (Δcanopy), by creating a site-customized atmospheric CO2 and δ13C of CO2 time series. We implemented a seasonally varying Vcmax model calibration that best matched site observations of net CO2 carbon exchange, latent heat exchange, and biomass. The model accurately simulated observed δ13C of needle and stem tissue, but underestimated the δ13C of bulk soil carbon by 1-2 ‰. The model overestimated the multiyear (2006-2012) average Δcanopy relative to prior data-based estimates by 2-4 ‰. The amplitude of the average seasonal cycle of Δcanopy (i.e., higher in spring/fall as compared to summer) was correctly modeled but only when using a revised, fully coupled An - gs (net assimilation rate, stomatal conductance) version of the model in contrast to the partially coupled An - gs version used in the default model. The model attributed most of the seasonal variation in discrimination to An, whereas interannual variation in simulated Δcanopy during the summer months was driven by stomatal response to vapor pressure deficit (VPD). The model simulated a 10 % increase in both photosynthetic discrimination and water-use efficiency (WUE

  3. An observational constraint on stomatal function in forests: evaluating coupled carbon and water vapor exchange with carbon isotopes in the Community Land Model (CLM4.5)

    DOE PAGES

    Raczka, Brett; Duarte, Henrique F.; Koven, Charles D.; ...

    2016-09-19

    Land surface models are useful tools to quantify contemporary and future climate impact on terrestrial carbon cycle processes, provided they can be appropriately constrained and tested with observations. Stable carbon isotopes of CO2 offer the potential to improve model representation of the coupled carbon and water cycles because they are strongly influenced by stomatal function. Recently, a representation of stable carbon isotope discrimination was incorporated into the Community Land Model component of the Community Earth System Model. Here, we tested the model's capability to simulate whole-forest isotope discrimination in a subalpine conifer forest at Niwot Ridge, Colorado, USA. We distinguishedmore » between isotopic behavior in response to a decrease of δ13C within atmospheric CO2 (Suess effect) vs. photosynthetic discrimination (Δcanopy), by creating a site-customized atmospheric CO2 and δ13C of CO2 time series. We implemented a seasonally varying Vcmax model calibration that best matched site observations of net CO2 carbon exchange, latent heat exchange, and biomass. The model accurately simulated observed δ13C of needle and stem tissue, but underestimated the δ13C of bulk soil carbon by 1–2 ‰. The model overestimated the multiyear (2006–2012) average Δcanopy relative to prior data-based estimates by 2–4 ‰. The amplitude of the average seasonal cycle of Δcanopy (i.e., higher in spring/fall as compared to summer) was correctly modeled but only when using a revised, fully coupled An − gs (net assimilation rate, stomatal conductance) version of the model in contrast to the partially coupled An − gs version used in the default model. The model attributed most of the seasonal variation in discrimination to An, whereas interannual variation in simulated Δcanopy during the summer months was driven by stomatal response to vapor pressure deficit (VPD). The model simulated a 10 % increase in both photosynthetic discrimination

  4. First-principles DFT+DMFT calculations of structural properties of actinides: Role of Hund's exchange, spin-orbit coupling, and crystal structure

    NASA Astrophysics Data System (ADS)

    Amadon, Bernard

    2016-09-01

    We utilize a combination of an ab initio calculation of effective Coulomb interactions and a DFT+DMFT calculation of total energy to study the structural properties of pure actinides. We first show that the effective direct Coulomb interactions in plutonium and americium are much smaller than usually expected. Secondly, we emphasize the key role of Hund's exchange in combination with the spin-orbit coupling in determining the structural parameters of δ -plutonium and americium. Thirdly, using this ab initio description, we reproduce the experimental transition from low volume early actinides (uranium, neptunium, α -plutonium) to high-volume late actinides (δ -plutonium, americium, and curium) without the need of an artificial magnetism. Finally, we compare the energies and structural properties of α , γ , ɛ , and δ phases of plutonium to experimental data.

  5. Synthesis of L1{sub 0}-FePt perpendicular films with controllable coercivity and intergranular exchange coupling by interfacial microstructure control

    SciTech Connect

    Feng Chun; Zhang En; Yang Meiyin; Li Ning; Jiang Yong; Yu Guanghua; Li Baohe

    2010-06-15

    A series of FePtBi/Au multilayers were fabricated by magnetron sputtering. The interfacial microstructure control of Bi and Au atoms and its effect on comprehensive properties of L1{sub 0}-FePt perpendicular films were carefully studied. Results show that: perpendicular magnetic anisotropy of the L1{sub 0}-FePt film can be remarkably enhanced with the epitaxial inducement of Au atoms. On the other hand, intergranular exchange coupling (IEC) of the film is greatly decreased due to the isolation of FePt particles by nonmagnetic Au particles. Moreover, the controllable coercivity of the film can be realized by adjusting ordering degree of the film through diffusion of Bi atoms. Thus, an L1{sub 0}-FePt perpendicular film with controllable coercivity and no IEC is realized with the interfacial microstructure control of surfactant Bi and Au atoms.

  6. An approach to growth of Fe-Si multilayers with controlled composition profile-a way to exchange coupled thin films.

    PubMed

    Gouralnik, A S; Pustovalov, E V; Lin, K-W; Chuvilin, A L; Chusovitina, S V; Dotsenko, S A; Cherednichenko, A I; Plotnikov, V S; Ivanov, V A; Belokon, V I; Tkachenko, I A; Galkin, N G

    2017-03-17

    The growth, composition and structure of sandwich structures (Fe-rich layer/Si-rich layer/Fe-rich silicide layer) grown on a Si(111) surface were studied by a few complementary microscopic and spectroscopic techniques with high spatial resolution. Intermixing at the Fe/Si and Si/Fe interfaces is demonstrated. Fe-rich layers grown directly on the Si(111) surface are crystalline and have abrupt but rough interfaces at both sides. The succeeding layers are disordered and their interfaces are fuzzy. The distributions of Fe and Si within the layers are laterally non-uniform. The reproducible fabrication of thin non-magnetic silicide spacers of predetermined thickness is demonstrated. Sandwich structures with such spacers exhibit exchange coupling between ferromagnetic Fe-rich layers.

  7. Spacer-thickness dependence of interlayer exchange coupling in GaMnAs/InGaAs/GaMnAs trilayers grown on ZnCdSe buffers

    NASA Astrophysics Data System (ADS)

    Tivakornsasithorn, Kritsanu; Yoo, Taehee; Lee, Hakjoon; Choi, Seonghoon; Lee, Sanghoon; Liu, Xinyu; Dobrowolska, M.; Furdyna, Jacek K.

    2017-03-01

    Interlayer exchange coupling (IEC) between GaMnAs layers in GaMnAs/InGaAs/GaMnAs tri-layers was studied by magnetization measurements. Minor hysteresis loops are observed to shift in a direction indicating the presence of ferromagnetic (FM) IEC in the structures. The strength of the FM IEC clearly exhibits an exponential decrease with respect to nonmagnetic InGaAs spacer thickness. The fitting of the spacer thickness dependence of the FM IEC to an exponential decay function provides a decay length of 3.3±0.3 nm, which is relatively large compared to metallic multilayers, indicating a long ranged IEC in systems based on GaMnAs.

  8. An approach to growth of Fe–Si multilayers with controlled composition profile—a way to exchange coupled thin films

    NASA Astrophysics Data System (ADS)

    Gouralnik, A. S.; Pustovalov, E. V.; Lin, K.-W.; Chuvilin, A. L.; Chusovitina, S. V.; Dotsenko, S. A.; Cherednichenko, A. I.; Plotnikov, V. S.; Ivanov, V. A.; Belokon, V. I.; Tkachenko, I. A.; Galkin, N. G.

    2017-03-01

    The growth, composition and structure of sandwich structures (Fe-rich layer/Si-rich layer/Fe-rich silicide layer) grown on a Si(111) surface were studied by a few complementary microscopic and spectroscopic techniques with high spatial resolution. Intermixing at the Fe/Si and Si/Fe interfaces is demonstrated. Fe-rich layers grown directly on the Si(111) surface are crystalline and have abrupt but rough interfaces at both sides. The succeeding layers are disordered and their interfaces are fuzzy. The distributions of Fe and Si within the layers are laterally non-uniform. The reproducible fabrication of thin non-magnetic silicide spacers of predetermined thickness is demonstrated. Sandwich structures with such spacers exhibit exchange coupling between ferromagnetic Fe-rich layers.

  9. The resonance susceptibility of two-layer exchange-coupled ferromagnetic film with a combined uniaxial and cubic anisotropy in the layers

    NASA Astrophysics Data System (ADS)

    Shul'ga, N. V.; Doroshenko, R. A.

    2016-12-01

    A numerical investigation of the resonance dynamic susceptibility of ferromagnetic exchange-coupled two-layer films with a combined cubic and uniaxial magnetic anisotropy of the layers has been performed. It has been found that the presence of cubic anisotropy leads to the fact that much of the off-diagonal components of the dynamic susceptibility are nonzero. The change of the ferromagnetic resonance frequencies and dynamic susceptibility upon the magnetization along the [100], [010], and [011] directions have been calculated. The evolution of the profile of the dynamic susceptibility occurring during the magnetization has been described. The impact of changes in the distribution of equilibrium and dynamic components of the magnetization on the dependences of the components of the dynamic susceptibility and the ferromagnetic resonance frequency on the external magnetic fields has been discussed.

  10. The impact of coastal phytoplankton blooms on ocean-atmosphere thermal energy exchange: Evidence from a two-way coupled numerical modeling system

    NASA Astrophysics Data System (ADS)

    Jolliff, Jason K.; Smith, Travis A.; Barron, Charlie N.; deRada, Sergio; Anderson, Stephanie C.; Gould, Richard W.; Arnone, Robert A.

    2012-12-01

    A set of sensitivity experiments are performed with a two-way coupled and nested ocean-atmosphere forecasting system in order to deconvolve how dense phytoplankton stocks in a coastal embayment may impact thermal energy exchange processes. Monterey Bay simulations parameterizing solar shortwave transparency in the surface ocean as an invariant oligotrophic oceanic water type estimate consistently colder sea surface temperature (SST) than simulations utilizing more realistic, spatially varying shortwave attenuation terms based on satellite estimates of surface algal pigment concentration. These SST differences lead to an ∼88% increase in the cumulative turbulent thermal energy transfer from the ocean to the atmosphere over the three month simulation period. The result is a warmer simulated atmospheric boundary layer with respective local air temperature differences approaching ∼2°C. This study suggests that the retention of shortwave solar flux by ocean flora may directly impact even short-term forecasts of coastal meteorological variables.

  11. Pentacene appended to a TEMPO stable free radical: the effect of magnetic exchange coupling on photoexcited pentacene.

    PubMed

    Chernick, Erin T; Casillas, Rubén; Zirzlmeier, Johannes; Gardner, Daniel M; Gruber, Marco; Kropp, Henning; Meyer, Karsten; Wasielewski, Michael R; Guldi, Dirk M; Tykwinski, Rik R

    2015-01-21

    Understanding the fundamental spin dynamics of photoexcited pentacene derivatives is important in order to maximize their potential for optoelectronic applications. Herein, we report on the synthesis of two pentacene derivatives that are functionalized with the [(2,2,6,6-tetramethylpiperidin-1-yl)oxy] (TEMPO) stable free radical. The presence of TEMPO does not quench the pentacene singlet excited state, but does quench the photoexcited triplet excited state as a function of TEMPO-to-pentacene distance. Time-resolved electron paramagnetic resonance experiments confirm that triplet quenching is accompanied by electron spin polarization transfer from the pentacene excited state to the TEMPO doublet state in the weak coupling regime.

  12. Growth factor activation of an amiloride-sensitive Na+/H+ exchange system in quiescent fibroblasts: coupling to ribosomal protein S6 phosphorylation.

    PubMed Central

    Pouysségur, J; Chambard, J C; Franchi, A; Paris, S; Van Obberghen-Schilling, E

    1982-01-01

    Chinese hamster lung fibroblast cells (CCl39) enter the G0/G1 nonproliferative state after serum deprivation. In this report, we show that reinitiation of DNA synthesis by serum or the combination of purified human thrombin and insulin (1-10 microgram/ml) is preceded by very early stimulation of ionic fluxes (Na+/Rb+) and protein phosphorylation (27,000 daltons, 62,000 daltons, and the ribosomal S6 proteins). The potentiating action of insulin on thrombin-stimulated DNA synthesis is also observed on thrombin-stimulated Na+ influx, Rb+ influx, and protein S6 phosphorylation. Moreover, we demonstrate that CCl39 cells possess a Na+/H+ exchange system sensitive to amiloride. Half-maximal inhibition of growth factor-activated Na+ influx and Na+-dependent H+ efflux is obtained with 3-10 microM amiloride. Two lines of evidence indicate that the extrusion of H+ via the activation of the Na+/H+ exchanger is coupled to protein S6 phosphorylation: serum-stimulated phosphorylation is blocked by (i) amiloride at a concentration that abolishes serum-stimulated Na+ influx and (ii) protonophores that acidify the cell interior. The present data support the idea that the regulation of intracellular pH is a key event in the mechanism of growth factor action. Images PMID:6287453

  13. Monitoring of enzymatic hydrolysis of starch by microdialysis sampling coupled on-line to anion exchange chromatography and integrated pulsed electrochemical detection using post-column switching.

    PubMed

    Torto, N; Gorton, L; Marko-Varga, G; Emnéus, J; Akerberg, C; Zacchi, G; Laurell, T

    1997-12-05

    A quantitative evaluation of the hydrolysis of wheat starch using Termamyl, a thermostable alpha-amylase (endo-1,4-alpha-d-glucan, glucanohydrolase; EC 3.2.1.78), is reported. Data from the monitoring of the hydrolysis of wheat starch indicated that, after 1 h, glucose and maltooligosaccharides up to DP 7 were the main hydrolysis products and thus enabled optimization of a liquefication step during the production of L-lactic acid. The monitoring system used, both in the on- and off-line mode, was based on continuous flow microdialysis sampling (CFMS) coupled to anion exchange chromatography and integrated pulsed electrochemical detection (IPED). A microdialysis probe equipped with a 5-mm polysulfone (SPS 4005) membrane, with a molecular-weight cut-off of 5 kDa, was used to sample the hydrolysis products of native wheat starch at 90 degrees C. Characteristic fingerprint separations were achieved by anion exchange chromatography after enzymatic hydrolysis. Post-column switching improved the detection and, consequently, also quantification of the hydrolysates as fouling of the electrode could be reduced. Maltooligosaccharide standards were used for quantification and to verify the elution of the hydrolysates by spiking the off-line samples. (c) 1997 John Wiley & Sons, Inc. Biotechnol Bioeng 56: 546-554, 1997.

  14. Conductivity measures coupled with treatment with ion-exchange resin for the assessment of sodium concentration in physiological fluids: analyses on artificial solutions

    NASA Astrophysics Data System (ADS)

    Tura, A.; Sbrignadello, S.; Mambelli, E.; Ravazzani, P.; Santoro, A.; Pacini, G.

    2013-09-01

    In humans, sodium is essential for the regulation of blood volume and pressure. During hemodialysis, sodium measurement is important to preserve the patient from hypo- or hyper-natremia Usually, sodium measurement is performed through laboratory equipment which is typically expensive, and requires manual intervention. We propose a new method, based on conductivity measurement after treatment of dialysate solution through ion-exchange resin. To test this method, we performed in vitro experiments. We prepared 40 ml sodium chloride (NaCl) samples at 280, 140, 70, 35, 17.5, 8.75, 4.375 mEq/l, and some "mixed samples", i.e., with added potassium chloride (KCl) at different concentrations (4.375-17.5 mEq/l), to simulate the confounding factors in a conductivity-based sodium measurement. We measured the conductivity of all samples. Afterwards, each sample was treated for 1 min with 1 g of Dowex G-26 resin, and conductivity measured again. On average, the difference ɛ in the conductivity between mixed samples and corresponding pure NaCl samples (at the same NaCl concentration) was 20.9%. With treatment with the resin, it was 9.9%, only. We conclude that ion-exchange resin treatment coupled with conductivity measures may be a possible simple approach for continuous and automatic sodium measurement during hemodialysis.

  15. Surface modification of Fe2TiO5 nanoparticles by silane coupling agent: Synthesis and application in proton exchange composite membranes.

    PubMed

    Salarizadeh, Parisa; Javanbakht, Mehran; Pourmahdian, Saeed; Bagheri, Ahmad; Beydaghi, Hossein; Enhessari, Morteza

    2016-06-15

    Modifying surfaces of nanoparticles with silane coupling agent provides a simple method to alter their surface properties and improve their dispersibility in organic solvents and polymer matrix. Fe2TiO5 nanoparticles (IT) were modified with 3-aminopropyltriethoxysilane (APTES) as novel reinforcing filler for proton exchange membranes. The main operating parameters such as reaction time (R.T), APTES/IT and triethylamine (TEA)/IT ratios have been optimized for maximum grafting efficiency. The optimum conditions for R.T, APTES/IT and TEA/IT ratios were 6h, 4 and 0.3 respectively. It was observed that the APTES/IT and TEA/IT ratios were the most significant parameters affecting the grafting percentage. Modified nanoparticles were characterized using FT-IR, TGA, SEM, TEM and XRD techniques. Effects of modified nanoparticles in proton exchange membrane fuel cells (PEMFC) were evaluated. The resulting nanocomposite membranes exhibited higher proton conductivity in comparison with pristine SPPEK and SPPEK/IT membranes. This increase is attributed to connectivity of the water channels which creates more direct pathways for proton transport. Composite membrane with 3% AIT (6.46% grafting amount) showed 0.024 S cm(-1) proton conductivity at 25 °C and 149 mW cm(-2) power density (at 0.5V) at 80 °C which were about 243% and 51%, respectively higher than that of pure SPPEK.

  16. Monitoring of enzymatic hydrolysis of starch by microdialysis sampling coupled on-line to anion exchange chromatography and integrated pulsed electrochemical detection using post-column switching

    SciTech Connect

    Torto, N.; Gorton, L.; Emneus, J.; Laurell, T.; Marko-Varga, G.; Akerberg, C.; Zacchi, G. |

    1997-12-05

    A quantitative evaluation of the hydrolysis of wheat starch using Termamyl, a thermostable {alpha}-amylase, is reported. Data from the monitoring of the hydrolysis of wheat starch indicated that, after 1 h, glucose and maltooligosaccharides up to DP 7 were the main hydrolysis products and thus enabled optimization of a liquefaction step during the production of L-lactic acid. The monitoring system used, both in the on- and off-line mode, was based on continuous flow microdialysis sampling (CFMS) coupled to anion exchange chromatography and integrated pulsed electrochemical detection (IPED). A microdialysis probe equipped with a 5-mm polysulfone (SPS 4005) membrane, with a molecular-weight cut-off of 5 kDa, was used to sample the hydrolysis products of native wheat starch at 90 C. Characteristic fingerpoint separations were achieved by anion exchange chromatography after enzymatic hydrolysis. Post-column switching improved the detection and, consequently, also quantification of the hydrolysates as fouling of the electrode could be reduced. Maltooligosaccharide standards were used for quantification and to verify the elution of the hydrolysates by spiking the off-line samples.

  17. Nitrate removal by a paired electrolysis on copper and Ti/IrO(2) coupled electrodes - influence of the anode/cathode surface area ratio.

    PubMed

    Reyter, David; Bélanger, Daniel; Roué, Lionel

    2010-03-01

    In this study, nitrate removal in alkaline media by a paired electrolysis with copper cathode and Ti/IrO(2) anode enabled the conversion of nitrate to nitrogen. Optimum conditions for carrying out reduction of nitrate to ammonia and subsequent oxidation of the produced ammonia to nitrogen were found. At the copper cathode, electroreduction of nitrate to ammonia was optimal near -1.4 V vs Hg/HgO. At the Ti/IrO(2) anode, a pH value of 12, the presence of chloride and a potential fixed around 2.3 V vs Hg/HgO permitted the production of hypochlorite, leading to the oxidation of ammonia to nitrogen with a N(2) selectivity of 100%. Controlling the cathode/anode surface area ratio, and thus the current density, appeared to be a very efficient way of shifting electrode potentials to optimal values, consequently favoring the conversion of nitrate to nitrogen during a paired galvanostatic electrolysis. A cathode/anode surface area ratio of 2.25 was shown to be the most efficient to convert nitrate to nitrogen.

  18. FeSi diffusion barriers in Fe/FeSi/Si/FeSi/Fe multilayers and oscillatory antiferromagnetic exchange coupling

    NASA Astrophysics Data System (ADS)

    Stromberg, F.; Bedanta, S.; Antoniak, C.; Keune, W.; Wende, H.

    2008-10-01

    We study the diffusion of 57Fe probe atoms in Fe/FeSi/Si/FeSi/Fe multilayers on Si(111) prepared by molecular beam epitaxy by means of 57Fe conversion electron Mössbauer spectroscopy (CEMS). We demonstrate that the application of FeSi boundary layers successfully inhibits the diffusion of 57Fe into the Si layer. The critical thickness for the complete prevention of Fe diffusion takes place at a nominal FeSi thickness of tFeSi = 10-12 Å, which was confirmed by the evolution of the isomer shift δ of the crucial CEM subspectrum. The formation of the slightly defective c-FeSi phase for thicker FeSi boundary layers (~20 Å) was confirmed by CEMS and reflection high-energy electron diffraction (RHEED). Ferromagnetic resonance (FMR) shows that, for tFeSi = 0-14 Å, the Fe layers in all samples are antiferromagnetically coupled and we observe an oscillatory antiferromagnetic coupling strength with FMR and superconducting quantum interference device (SQUID) magnetometry for varying FeSi thickness with a period of ~6 Å.

  19. Simultaneous characterization of selenium and arsenic analytes via ion-pairing reversed phase chromatography with inductively coupled plasma and electrospray ionization ion trap mass spectrometry for detection applications to river water, plant extract and urine matrices.

    PubMed

    Afton, Scott; Kubachka, Kevin; Catron, Brittany; Caruso, Joseph A

    2008-10-24

    With an increased awareness and concern for varying toxicities of the different chemical forms of environmental contaminants such as selenium and arsenic, effective methodologies for speciation are paramount. In general, chromatographic methodologies have been developed using a particular detection system and a unique matrix for single element speciation. In this study, a routine method to speciate selenium and arsenic in a variety of "real world" matrices with elemental and molecular mass spectrometric detection has been successfully accomplished. Specifically, four selenium species, selenite, selenate, selenomethionine and selenocystine, and four arsenic species, arsenite, arsenate, monomethlyarsonate and dimethylarsinate, were simultaneously separated using ion-pairing reversed phase chromatography coupled with inductively coupled plasma and electrospray ionization ion trap mass spectrometry. Using tetrabutylammonium hydroxide as the ion-pairing reagent on a C(18) column, the separation and re-equilibration time was attained within 18min. To illustrate the wide range of possible applications, the method was then successfully applied for the detection of selenium and arsenic species found naturally and spiked in river water, plant extract and urine matrices.

  20. Hierarchical folding mechanism of apomyoglobin revealed by ultra-fast H/D exchange coupled with 2D NMR.

    PubMed

    Uzawa, Takanori; Nishimura, Chiaki; Akiyama, Shuji; Ishimori, Koichiro; Takahashi, Satoshi; Dyson, H Jane; Wright, Peter E

    2008-09-16

    The earliest steps in the folding of proteins are complete on an extremely rapid time scale that is difficult to access experimentally. We have used rapid-mixing quench-flow methods to extend the time resolution of folding studies on apomyoglobin and elucidate the structural and dynamic features of members of the ensemble of intermediate states that are populated on a submillisecond time scale during this process. The picture that emerges is of a continuum of rapidly interconverting states. Even after only 0.4 ms of refolding time a compact state is formed that contains major parts of the A, G, and H helices, which are sufficiently well folded to protect amides from exchange. The B, C, and E helix regions fold more slowly and fluctuate rapidly between open and closed states as they search docking sites on this core; the secondary structure in these regions becomes stabilized as the refolding time is increased from 0.4 to 6 ms. No further stabilization occurs in the A, G, H core at 6 ms of folding time. These studies begin to time-resolve a progression of compact states between the fully unfolded and native folded states and confirm the presence an ensemble of intermediates that interconvert in a hierarchical sequence as the protein searches conformational space on its folding trajectory.

  1. Multicomponent Molecular Puzzles for Photofunction Design: Emission Color Variation in Lewis Acid-Base Pair Crystals Coupled with Guest-to-Host Charge Transfer Excitation.

    PubMed

    Ono, Toshikazu; Sugimoto, Manabu; Hisaeda, Yoshio

    2015-08-05

    Simple yet ubiquitous multimolecular assembly systems with color-tunable emissions are realized by cooperative electron donor-acceptor interactions, such as the boron-nitrogen (B-N) dative bond as a Lewis acid-base pair and charge transfer (CT) interactions. These are ternary-component systems consisting of a naphthalenediimide derivative (NDI), tris(pentafluorophenyl)borane (TPFB), and aromatic molecules (guest) with an NDI:TPFB:guest ratio of 1:2:2. The crystal shows guest-dependent color-tunable emissions such as deep blue to orange when a guest molecule of benzene is replaced with other π-conjugated systems. A good correlation between the emission wavelength and ionization potential of the guest and electronic structure calculations indicated that the emission is due to the CT transition from the guest to the NDI. The present study suggests that a rational solution of multcomponent molecular puzzles would be useful for obtaining novel photofunctional solid-state systems.

  2. Ion-pair vortex assisted liquid-liquid microextraction with back extraction coupled with high performance liquid chromatography-UV for the determination of metformin in plasma.

    PubMed

    Alshishani, Anas; Makahleh, Ahmad; Yap, Hui Fang; Gubartallah, Elbaleeq Adam; Salhimi, Salizawati Muhamad; Saad, Bahruddin

    2016-12-01

    A new sample preparation method, ion-pair vortex assisted liquid-liquid microextraction (VALLME-BE), for the determination of a highly polar anti-diabetic drug (metformin) in plasma sample was developed. The VALLME-BE was performed by diluting the plasma in borate buffer and extracted to 150µL 1-octanol containing 0.2M di-(2-ethylhexyl)phosphoric acid as intermediate phase. The drug was next back-extracted into 20µL of 0.075M HCl solution. The effects of pH, ion-pair concentration, type of organic solvent, volume of extraction phases, ionic strength, vortexing and centrifugation times on the extraction efficiency were investigated. The optimum conditions were at pH 9.3, 60s vortexing and 2min centrifugation. The microextract, contained metformin and buformin (internal standard), was directly injected into a HPLC unit using C1 column (250mm×4.6mm×10µm) and detected at 235nm. The method was validated and calibration curve was linear with r(2)>0.99 over the range of 20-2000µgL(-1). The limits of detection and quantitation were 1.4 and 4.1µgL(-1), respectively. The accuracy was within 94.8-108% of the nominal concentration. The relative standard deviation for inter- and intra-day precision was less than 10.8%. The method was conveniently applied for the determination of metformin in plasma samples.

  3. Mechanistic model coupling gas exchange dynamics and Listeria monocytogenes growth in modified atmosphere packaging of non respiring food.

    PubMed

    Chaix, E; Broyart, B; Couvert, O; Guillaume, C; Gontard, N; Guillard, V

    2015-10-01

    A mechanistic model coupling O2 and CO2 mass transfer (namely diffusion and solubilisation in the food itself and permeation through the packaging material) to microbial growth models was developed aiming at predicting the shelf life of modified atmosphere packaging (MAP) systems. It was experimentally validated on a non-respiring food by investigating concomitantly the O2/CO2 partial pressure in packaging headspace and the growth of Listeria monocytogenes (average microbial count) within the food sample. A sensitivity analysis has revealed that the reliability of the prediction by this "super-parametrized" model (no less than 47 parameters were required for running one simulation) was strongly dependent on the accuracy of the microbial input parameters. Once validated, this model was used to decipher the role of O2/CO2 mass transfer on microbial growth and as a MAP design tool: an example of MAP dimensioning was provided in this paper as a proof of concept.

  4. Interface exchange coupling induced fourfold symmetry planar Hall effect in Fe3O4/NiO bilayers

    NASA Astrophysics Data System (ADS)

    Li, P.; Cui, W. Y.; Bai, H. L.

    2015-10-01

    An unexpected fourfold symmetry planar Hall effect was observed in Fe3O4/NiO bilayers. As the thickness of the antiferromagnetic layer exceeds 37 nm, the planar Hall effect of the bilayer further shifts to twofold symmetry, which is ascribed to the dying interfacial coupled effect with increasing antiferromagnetic NiO layer thickness. According to the fitting based on the Stoner-Wohlfarth model, it was notable that an extra cubic anisotropic field in the bilayer structure was obviously amplified by attenuating the thickness of the antiferromagnetic layer. First principle calculations reveal that the amplified cubic anisotropic field was ascribed to the synergistic effect from interfacial bonding structure and charge transfer.

  5. Dynamics of electron density, spin-phonon coupling, and dielectric properties of SmFe O3 nanoparticles at the spin-reorientation temperature: Role of exchange striction

    NASA Astrophysics Data System (ADS)

    Chaturvedi, Smita; Shyam, Priyank; Apte, Amey; Kumar, Jitender; Bhattacharyya, Arpan; Awasthi, A. M.; Kulkarni, Sulabha

    2016-05-01

    Samarium orthoferrite (SmFe O3 ) has been the subject of debate on the existence or nonexistence of ferroelectric properties. It has a high spin-reorientation transition temperature TSR (480 K). Detailed synchrotron x-ray diffraction and Raman spectroscopy dielectric investigations in the 300 to 600 K temperature range of SmFe O3 nanoparticles (˜65 nm ) have been performed. Raman spectroscopy established the existence of strong spin-phonon coupling and magnetostriction in the system. Magnetic measurements showed a spin-reorientation transition region from 480 to 450 K similar to that of a single crystal. The dielectric constant confirmed a clear anomaly around TSR. The signature of unusual relaxor ferroelectric behavior in SmFe O3 nanoparticles from 380 to 480 K was observed in the dielectric properties. The electron density plots obtained using Rietveld refinement of the synchrotron x-ray diffraction data showed the displacement of the Sm and Fe ions, which can play a key role in the anomalous behavior at TSR. The analysis indicated the presence of magnetoelectric coupling due to the exchange interaction between Sm and Fe spins in SmFe O3 nanoparticles.

  6. Effects of weakly coupled and dense quantum plasmas environments on charge exchange and ionization processes in Na+ + Rb(5s) atom collisions

    NASA Astrophysics Data System (ADS)

    Pandey, Mukesh Kumar; Lin, Yen-Chang; Ho, Yew Kam

    2017-02-01

    The effects of weakly coupled or classical and dense quantum plasmas environment on charge exchange and ionization processes in Na+ + Rb(5s) atom collision at keV energy range have been investigated using classical trajectory Monte Carlo (CTMC) method. The interaction of three charged particles are described by the Debye-Hückel screen potential for weakly coupled plasma, whereas exponential cosine-screened Coulomb potential have been used for dense quantum plasma environment and the effects of both conditions on the cross sections are compared. It is found that screening effects on cross sections in high Debye length condition is quite small in both plasma environments. However, enhanced screening effects on cross sections are observed in dense quantum plasmas for low Debye length condition, which becomes more effective while decreasing the Debye length. Also, we have found that our calculated results for plasma-free case are comparable with the available theoretical results. These results are analyzed in light of available theoretical data with the choice of model potentials.

  7. Verification of antiferromagnetic exchange coupling at room temperature using polar magneto-optic Kerr effect in thin EuS/Co multilayers with perpendicular magnetic anisotropy

    NASA Astrophysics Data System (ADS)

    Goschew, A.; Scott, M.; Fumagalli, P.

    2016-08-01

    We report on magneto-optic Kerr measurements in polar geometry carried out on a series of thin Co/EuS multilayers on suitable Co/Pd-multilayer substrates. Thin Co/EuS multilayers of a few nanometers individual layer thickness usually have their magnetization in plane. Co/Pd multilayers introduce a perpendicular magnetic anisotropy in the Co/EuS layers deposited on top, thus making it possible to measure magneto-optic signals in the polar geometry in remanence in order to study exchange coupling. Magneto-optic Kerr-effect spectra and hysteresis loops were recorded in the visible and ultraviolet photon-energy range at room temperature. The EuS contribution to the magneto-optic signal is extracted at 4.1 eV by combining hysteresis loops measured at different photon energies with polar magneto-optic Kerr-effect spectra recorded in remanence and in an applied magnetic field of 2.2 T. The extracted EuS signal shows clear signs of antiferromagnetic coupling of the Eu magnetic moments to the Co layers. This implies that the ordering temperature of at least a fraction of the EuS layers is above room temperature proving that magneto-optic Kerr-effect spectroscopy can be used here as a quasi-element-specific method.

  8. A CoFeB/MgO/CoFeB perpendicular magnetic tunnel junction coupled to an in-plane exchange-biased magnetic layer

    SciTech Connect

    Zhu, M. Chong, H.; Vu, Q. B.; Vo, T.; Brooks, R.; Stamper, H.; Bennett, S.; Piccirillo, J.

    2015-05-25

    We report a stack structure which utilizes an in-plane exchange-biased magnetic layer to influence the coercivity of the bottom CoFeB layer in a CoFeB/MgO/CoFeB perpendicular magnetic tunnel junction. By employing a thickness wedge deposition technique, we were able to study various aspects of this stack using vibrating sample magnetometer including: (1) the coupling between two CoFeB layers as a function of MgO thickness; and (2) the coupling between the bottom CoFeB and the in-plane magnetic layer as a function of Ta spacer thickness. Furthermore, modification of the bottom CoFeB coercivity allows one to measure tunneling magnetoresistance and resistance-area product (RA) of CoFeB/MgO/CoFeB in this pseudo-spin-valve format using current-in-plane-tunneling technique, without resorting to (Co/Pt){sub n} or (Co/Pd){sub n} multilayer pinning.

  9. Disentangling the response of forest and grassland energy exchange to heatwaves under idealized land-atmosphere coupling

    NASA Astrophysics Data System (ADS)

    van Heerwaarden, C. C.; Teuling, A. J.

    2014-11-01

    This study investigates the difference in land-atmosphere interactions between grassland and forest during typical heatwave conditions in order to understand the controversial results of Teuling et al. (2010) (hereafter T10), who found the systematic occurrence of higher sensible heat fluxes over forest than over grassland during heatwaves. With a simple but accurate coupled land-atmosphere model, we show that existing parametrizations are able to reproduce the findings of T10 for normal summer and heatwave conditions. Furthermore, we demonstrate the sensitivity of the coupled system to changes in incoming radiation and early-morning temperature typical for European heatwaves. Our results suggest that the fast atmospheric control of stomatal resistance can explain the observed differences between grassland and forest. The atmospheric boundary layer has a buffering function therein: increases in stomatal resistance are largely compensated for by increases in the potential evaporation due to atmospheric warming and drying. In order to disentangle the contributions of differences in several static and dynamic properties between forest and grassland, we have performed a virtual experiment with artificial land-use types that are equal to grassland, but with one of its properties replaced by that of forest. From these, we confirm the important role of the fast physiological processes that lead to the closure of stomata. Nonetheless, for a full explanation of T10's results, the other properties (albedo, roughness and the ratio of minimum stomatal resistance to leaf-area index) play an important but indirect role; their influences mainly consist of strengthening the feedback that leads to the closure of the stomata by providing more energy that can be converted into sensible heat. The model experiment also confirms that, in line with the larger sensible heat flux, higher atmospheric temperatures occur over forest. As our parametrization for stomatal resistance is empirical

  10. Disentangling the response of forest and grassland energy exchange to heatwaves under idealized land-atmosphere coupling

    NASA Astrophysics Data System (ADS)

    van Heerwaarden, C. C.; Teuling, A. J.

    2014-04-01

    This study investigates the difference in land-atmosphere interactions between grassland and forest during typical heat wave conditions in order to understand the controversial results of Teuling et al. (2010) (T10, hereafter), who have found the systematic occurrence of higher sensible heat fluxes over forest than over grassland during heat wave conditions. With a simple, but accurate coupled land-atmosphere model, we are able to reproduce the findings of T10 for both normal summer and heat wave conditions, and to carefully explore the sensitivity of the coupled land-atmosphere system to changes in incoming radiation and early-morning temperature. Our results emphasize the importance of fast processes during the onset of heat waves, since we are able to explain the results of T10 without having to take into account changes in soil moisture. In order to disentangle the contribution of differences in several static and dynamic properties between forest and grassland, we have performed an experiment in which new land use types are created that are equal to grassland, but with one of its properties replaced by that of forest. From these, we conclude that the closure of stomata in the presence of dry air is by far the most important process in creating the different behavior of grassland and forest during the onset of a heat wave. However, we conclude that for a full explanation of the results of T10 also the other properties (albedo, roughness and the ratio of minimum stomatal resistance to leaf-area index) play an important, but indirect role; their influences mainly consist of strengthening the feedback that leads to the closure of the stomata by providing more energy that can be converted into sensible heat. The model experiment also confirms that, in line with the larger sensible heat flux, higher atmospheric temperatures occur over forest.

  11. Preparation of Microvolume Anion-Exchange Cartridge for Inductively Coupled Plasma Mass Spectrometry-Based Determination of (237)Np Content in Spent Nuclear Fuel.

    PubMed

    Asai, Shiho; Hanzawa, Yukiko; Konda, Miki; Suzuki, Daisuke; Magara, Masaaki; Kimura, Takaumi; Ishihara, Ryo; Saito, Kyoichi; Yamada, Shinsuke; Hirota, Hideyuki

    2016-03-15

    Microvolume anion-exchange porous polymer disk-packed cartridges were prepared for Am/Np separation, which is required prior to the measurement of Neptunium-237 ((237)Np) with inductively coupled plasma mass spectrometry (ICPMS). Disks with a volume of 0.08 cm(3) were cut out from porous sheets having anion-exchange-group-containing polymer chains densely attached on the pore surface. Four different amine-based groups, N,N-dimethylaminoethyl methacrylate, trimethylammonium, diethylamine, and triethylenediamine (TEDA), were selected as the anion-exchange groups to be introduced into the porous sheets. The separation performances of Am/Np were evaluated using a standard solution of (243)Am, which had the same activity as its daughter nuclide (239)Np in secular equilibrium. (239)Np recovery of close to 100% with practically no contamination of (243)Am was achieved using the TEDA-introduced disk-packed cartridge. The time to elute (239)Np from the cartridge was approximately 40 s. The TEDA-introduced disk-packed cartridge was applied to the separation of Np from a spent nuclear fuel sample to confirm its separation performance. A known amount of (243)Am ((239)Np) was added to the spent nuclear fuel sample solution to monitor the chemical yield of Np. The chemical yield of Np calculated from a measured concentration of (239)Np was 90.4%. Am leakage in the Np-eluted solution was less than 1 ppt, corresponding to 0.001% of the original Am concentration in the sample. This indicates that no additional (239)Np was produced by the decay of the (243)Am remaining in the Np-eluted solution, thus providing a reliable chemical yield. U, which can cause a serious spectral interference involving the peak tail from the mass spectrum of (238)U, was thoroughly removed with the TEDA cartridge, providing interference-free measurement of (237)Np. The concentration of (237)Np obtained by ICPMS was 718 ± 12 ng/mg-U, which agrees well with the theoretically calculated value. Compared with

  12. Process coupling and control over the response of net ecosystem CO2 exchange to climate variability and insect disturbance in subalpine forests of the Western US

    NASA Astrophysics Data System (ADS)

    Monson, R. K.; Moore, D. J.; Trahan, N. A.; Scott-Denton, L.; Burns, S. P.; Hu, J.; Bowling, D. R.

    2011-12-01

    Following ten years of studies in subalpine forest ecosystems of the Western US, we have concluded that the tight coupling between gross primary productivity (GPP) and the autotrophic component of soil respiration (Ra) drives responses of net ecosystem CO2 exchange (NEE) to climate variability and insect disturbance. This insight has been gained through long-term eddy flux observations, manipulative plot experiments, analyses of dynamics in the stable isotope compositions of CO2 and H2O, and chamber gas-exchange measurements. Using past observations from these studies, we deployed model-data assimilation techniques and forecast weather/climate modeling to estimate how the coupling between GPP and Ra is likely to affect future (Year 2100) dynamics in NEE. The amount of winter snow and its melting dynamics in the spring represents the dominant control over interannual variation in GPP. Using the SIPNET ecosystem process model, combined with knowledge about the stable isotope content of different water sources, we estimated that approximately 75% of growing season GPP is coupled to the use of snowmelt water, whereas approximately 25% is coupled to summer rain. The tight coupling between GPP and winter snow pack drives a similar tight coupling between soil respiration (Rs) and winter snow pack. Manipulation of snow pack on forest plots has shown that Rs increases with increased snow pack, and this effect disappears when trees are girdled, which stops the transfer of GPP to roots and the soil rhizosphere. Higher-than-normal winter snowpacks cause the carbon isotope ratios of soil-respired CO2 to be depleted in 13C, reflecting a signal of lower photosynthetic water-use efficiency in the GPP that is transferred to the soil rhizosphere. Large-scale forest disturbance due to catastrophic tree mortality from mountain pine beetle attack causes an initial (2-3 year) reduction in Rs, which is attributable to the loss of GPP and its effect on Ra. This near-term reduction in Rs

  13. Functional coupling of chloride-proton exchanger ClC-5 to gastric H+,K+-ATPase.

    PubMed

    Takahashi, Yuji; Fujii, Takuto; Fujita, Kyosuke; Shimizu, Takahiro; Higuchi, Taiga; Tabuchi, Yoshiaki; Sakamoto, Hisato; Naito, Ichiro; Manabe, Koji; Uchida, Shinichi; Sasaki, Sei; Ikari, Akira; Tsukada, Kazuhiro; Sakai, Hideki

    2014-01-15

    It has been reported that chloride-proton exchanger ClC-5 and vacuolar-type H(+)-ATPase are essential for endosomal acidification in the renal proximal cells. Here, we found that ClC-5 is expressed in the gastric parietal cells which secrete actively hydrochloric acid at the luminal region of the gland, and that it is partially localized in the intracellular tubulovesicles in which gastric H(+),K(+)-ATPase is abundantly expressed. ClC-5 was co-immunoprecipitated with H(+),K(+)-ATPase in the lysate of tubulovesicles. The ATP-dependent uptake of (36)Cl(-) into the vesicles was abolished by 2-methyl-8-(phenylmethoxy)imidazo[1,2-a]pyridine-3-acetonitrile (SCH28080), an inhibitor of H(+),K(+)-ATPase, suggesting functional expression of ClC-5. In the tetracycline-regulated expression system of ClC-5 in the HEK293 cells stably expressing gastric H(+),K(+)-ATPase, ClC-5 was co-immunoprecipitated with H(+),K(+)-ATPase, but not with endogenous Na(+),K(+)-ATPase. The SCH28080-sensitive (36)Cl(-) transporting activity was observed in the ClC-5-expressing cells, but not in the ClC-5-non-expressing cells. The mutant (E211A-ClC-5), which has no H(+) transport activity, did not show the SCH28080-sensitive (36)Cl(-) transport. On the other hand, both ClC-5 and its mutant (E211A) significantly increased the activity of H(+),K(+)-ATPase. Our results suggest that ClC-5 and H(+),K(+)-ATPase are functionally associated and that they may contribute to gastric acid secretion.

  14. Helix coupling

    DOEpatents

    Ginell, William S.

    1989-04-25

    A coupling for connecting helix members in series, which consists of a pair of U-shaped elements, one of which is attached to each helix end with the "U" sections of the elements interlocked. The coupling is particularly beneficial for interconnecting helical Nitinol elements utilized in thermal actuators or engines. Each coupling half is attached to the associated helix at two points, thereby providing axial load while being easily removed from the helix, and reusable.

  15. Helix coupling

    DOEpatents

    Ginell, W.S.

    1982-03-17

    A coupling for connecting helix members in series, which consists of a pair of U-shaped elements, one of which is attached to each helix end with the U sections of the elements interlocked. The coupling is particularly beneficial for interconnecting helical Nitinol elements utilized in thermal actuators or engines. Each coupling half is attached to the associated helix at two points, thereby providing axial load while being easily removed from the helix, and reusable.

  16. Griffiths phase, spin-phonon coupling, and exchange bias effect in double perovskite Pr{sub 2}CoMnO{sub 6}

    SciTech Connect

    Liu, Wenjie; Shi, Lei Zhou, Shiming; Zhao, Jiyin; Li, Yang; Guo, Yuqiao

    2014-11-21

    The ceramic Pr{sub 2}CoMnO{sub 6} of double perovskite structure is prepared by a solid-state reaction and the magnetic properties, phonon behaviors are studied in detail. Two ferromagnetic transitions at T{sub C1} ∼ 172 K and T{sub C2} ∼ 140 K are observed in the temperature-dependent magnetization curves, respectively. Furthermore, a detail analysis on the magnetic susceptibility reveals that a short-range ferromagnetic clustered state exists above T{sub C1}, which can be well described as the Griffiths phase with a well-defined Griffiths temperature T{sub G} ∼ 210 K. The presence of the B-site antisite defects is considered to contribute to the observed Griffiths singularity. Temperature-dependent Raman scattering experiment reveals an obvious softening of the phonon mode involving stretching vibrations of the (Co/Mn)O{sub 6} octahedra in FM temperature regions, indicating a close correlation between magnetism and lattice in Pr{sub 2}CoMnO{sub 6}. On the other hand, it is found that the phonon softening extends up to T{sub G}, which further confirms the preformation of the short-range ferromagnetic clusters up to T{sub G}. Moreover, the field-cooling magnetic hysteresis loop reveals that exchange bias phenomena is present, which is supposed to origin from the exchange coupling between Co/Mn ordered ferromagnetic phases with antiferromagnetic antiphase boundaries caused by the partially Co/Mn antisite disorders. These findings give a systematic understanding on the magnetic interaction in Pr{sub 2}CoMnO{sub 6} which is closely related to the lattice and atomic distribution, and add special interest for application of this material.

  17. Hydrogen exchange mass spectrometry reveals protein interfaces and distant dynamic coupling effects during the reversible self-association of an IgG1 monoclonal antibody

    PubMed Central

    Arora, Jayant; Hickey, John M; Majumdar, Ranajoy; Esfandiary, Reza; Bishop, Steven M; Samra, Hardeep S; Middaugh, C Russell; Weis, David D; Volkin, David B

    2015-01-01

    There is a need for new analytical approaches to better characterize the nature of the concentration-dependent, reversible self-association (RSA) of monoclonal antibodies (mAbs) directly, and with high resolution, when these proteins are formulated as highly concentrated solutions. In the work reported here, hydrogen exchange mass spectrometry (HX-MS) was used to define the concentration-dependent RSA interface, and to characterize the effects of association on the backbone dynamics of an IgG1 mAb (mAb-C). Dynamic light scattering, chemical cross-linking, and solution viscosity measurements were used to determine conditions that caused the RSA of mAb-C. A novel HX-MS experimental approach was then applied to directly monitor differences in local flexibility of mAb-C due to RSA at different protein concentrations in deuterated buffers. First, a stable formulation containing lyoprotectants that permitted freeze-drying of mAb-C at both 5 and 60 mg/mL was identified. Upon reconstitution with RSA-promoting deuterated solutions, the low vs. high protein concentration samples displayed different levels of solution viscosity (i.e., approx. 1 to 75 mPa.s). The reconstituted mAb-C samples were then analyzed by HX-MS. Two specific sequences covering complementarity-determining regions CDR2H and CDR2L (in the variable heavy and light chains, respectively) showed significant protection against deuterium uptake (i.e., decreased hydrogen exchange). These results define the major protein-protein interfaces associated with the concentration-dependent RSA of mAb-C. Surprisingly, certain peptide segments in the VH domain, the constant domain (CH2), and the hinge region (CH1-CH2 interface) concomitantly showed significant increases in local flexibility at high vs. low protein concentrations. These results indicate the presence of longer-range, distant dynamic coupling effects within mAb-C occurring upon RSA. PMID:25875351

  18. Simultaneous determination of Cr(iii) and Cr(vi) using reversed-phased ion-pairing liquid chromatography with dynamic reaction cell inductively coupled plasma mass spectrometry

    USGS Publications Warehouse

    Wolf, R.E.; Morrison, J.M.; Goldhaber, M.B.

    2007-01-01

    A method for the simultaneous determination of Cr(iii) and Cr(vi) species in waters, soil leachates and synthetic bio-fluids is described. The method uses reversed-phase ion-pairing liquid chromatography to separate the chromium species and a dynamic reaction cell (DRC??) equipped ICP-MS for detection of chromium. Separation of the chromium species is carried out in less than 2 min. Cr(iii) is complexed with ethylenediaminetetraacetic acid (EDTA) prior to separation by mixing samples with the mobile phase containing 2.0 mM tetrabutylammonium hydroxide (TBAOH), 0.5 mM EDTA (dipotassium salt), and 5% (vol/vol) methanol, adjusted to pH 7.6. The interfering 40Ar 12C+ background peak at mass 52 was reduced by over four orders of magnitude to less than 200 cps by using 0.65 mL min-1 ammonia as a reaction gas and an RPq setting on the DRC of 0.75. Method detection limits (MDLs) of 0.09 ??g L-1 for Cr(iii) and 0.06 ??g L-1 for Cr(vi) were obtained based on peak areas at mass 52 for 50 ??L injections of low level spikes. Reproducibility at 2 ??g L-1 was 3% RSD for 5 replicate injections. The tolerance of the method to various levels of common cations and anions found in natural waters and to matrix constituents found in soil leachates and simulated gastric and lung fluids was tested by performing spike recovery calculations for a variety of samples. ?? The Royal Society of Chemistry.

  19. Evidence for structural heterogeneities and a study of exchange coupling. Mössbauer studies of cytochrome c1aa3 from Thermus thermophilus.

    PubMed

    Rusnak, F M; Münck, E; Nitsche, C I; Zimmermann, B H; Fee, J A

    1987-12-05

    We have studied samples of oxidized (as isolated) cytochrome c1aa3 from Thermus thermophilus in the pH range 5.7 to 9.3 with Mössbauer spectroscopy. In this pH range, the spectra of cytochromes c1 and a are independent of pH, whereas the spectra of cytochrome a3 are not. Most importantly, spectra taken in applied fields up to 6.0 T reveal the presence of multiple ferric forms of cytochrome a3. At any given pH value, at least two high-spin ferric cytochrome a3 species can be distinguished; in addition, most samples contain a low-spin ferric cytochrome a3 species (less than 20% of cytochrome a3). The Mössbauer spectra show clearly that all forms of cytochrome a3 are spin coupled (to CuB). We have analyzed the high field (H greater than or equal to 1.5 tesla) spectra of a sample at pH 6.5 in the framework of a model that considers isotropic exchange-coupling, JS1.S2, between a high-spin ferric (S1 = 5/2) cytochrome a3 and cupric CuB (S2 = 1/2). In strong applied fields, the spectra can be fitted with any value for J greater than or equal to 0.5 cm-1. In the strong coupling case (J/D1 approximately greater than 3), a zero field splitting parameter D1 approximately 2.5 cm-1 is required for cytochrome a3; this value is distinctly smaller than those observed for high-spin ferric hemes (4-20 cm-1). A model assuming weak coupling magnitude of J approximately 1 cm-1, yields D1 approximately 8 cm-1 and a parameter set for cytochrome a3 quite similar to that reported for metmyoglobin. A J-value of approximately 1 cm-1 does not demand the presence of a ligand bridging between cytochrome a3 and CuB.

  20. A Coupled Formulation for Vadose Zone Transport of Multiple Gas Species With Plant Exchange Under Variable Gravity

    NASA Astrophysics Data System (ADS)

    Stothoff, S. A.

    2008-12-01

    Most plants require a balance between water availability and oxygen availability in the rooting zone. Procedures for raising plants under microgravity conditions, such as might be encountered in long-term space missions, face a special challenge: water redistribution is not affected by gravity, leading to difficulty in maintaining both water and oxygen levels in the rooting zone because flow is dominated by capillary properties. The plant substrate used for microgravity conditions is typically a coarse material that drains extremely rapidly under the fluctuating gravity conditions (0 to 1.8 G) experienced on KC-135 aircraft during flight parabolas. To evaluate control strategies for meeting plant water uptake and respiration needs under microgravity and to characterize flow redistribution under fluctuating gravity, a single formulation considering partial to full saturation was developed to cover this range of conditions. The fully coupled system of equations considers N>1 gaseous species, including water, that are all constituents in the liquid phase and in equilibrium between the gas and liquid phases where both phases are present. Plants are considered as separate quasi steady continua. Plant uptake and respiration, when considered, are defined using (possibly age dependent) transfer functions characterized by root length density. The formulation avoids complexities arising from switching variables when going from very dry to saturated conditions by using variables that are continuous throughout the domain: liquid pressure and N-1 mass fraction variables, expressed as partial capillary pressure. The mass fractions of all species in both phases are recovered from the standard equilibrium conditions used to define the partial capillary pressures. The use of partial capillary pressure state variables is inspired by mass balance considerations near saturation (where capillary pressure is almost zero), because mass balance convergence rates are dominated by the phase

  1. Coupled C, N and P Controls on Photosynthesis, Primary Production and Decomposition across a Land Use Intensification Gradient and Implications for Land Atmosphere C Exchange

    NASA Astrophysics Data System (ADS)

    Reinsch, S.; Emmett, B.; Cosby, J.; Mercado, L. M.; Smart, S.; Glanville, H.; Alberola, M. B.; Clark, D.; Robinson, E.; Jones, D.

    2015-12-01

    The coupling of C, N and P cycles has rarely been studied through the air- land-water continuum. This is essential if we are to enhance land-atmosphere models to account for N and P limitations. It is also important for developing integrated catchment management solutions to deliver improved water quality combined with a wide range of other ecosystem functions and services.We present results from a project which is part of the interdisciplinary pan-UK NERC Macronutrient Cycles Programme (macronutrient-cycles.ouce.ox.ac.uk/). Our aim is to quantify how coupled C, N & P cycles change across a land use intensification gradient from arable to grass, woodland and bog ecosystems and identify the implications for land-atmosphere C exchange. We focus on three key processes; photosynthesis, annual net primary productivity (ANPP) and decomposition and explore their consequences for biodiversity. Other aspects of the project track delivery to, and transformations within, the freshwater and coastal systems. When we explore relationships between C, N and P, results indicate all habitat types fall on a single land use intensification gradient. Stoichiometry suggests plant productivity is primarily N limited. P limitation occurs rarely but at all levels of intensification. Soil priming shows our soils are primarily C limited and, surprisingly, soil acidity provides one of the most powerful single predictors of processes and ecosystem services perhaps as it is a good integrator of many soil properties. Incorporating this knowledge into the UK land-atmosphere model JULES will be used to improve ANPP projections. These will then be used as inputs into a plant species model called MULTIMOVE to enable future scenarios of climate change, land use and air pollution on habitat suitability for > 1400 plant species to be explored. The enhanced Jules model will ensure both N and P limitations on C fluxes from above and below-ground are incorporated into future UK scenario applications.

  2. Coupled C, N and P controls on photosynthesis, primary production and decomposition across a land use intensification gradient and implications for land atmosphere C exchange

    NASA Astrophysics Data System (ADS)

    Reinsch, Sabine; Glanville, Helen; Smart, Simon; Jones, Davey; Mercado, Lina; Blanes-Alberola, Mamen; Cosby, Jack; Emmett, Bridget

    2016-04-01

    The coupling of C, N and P cycles has rarely been studied through the air- land-water continuum. This is essential if we are to enhance land-atmosphere models to account for N and P limitations. It is also important for developing integrated catchment management solutions to deliver improved water quality combined with a wide range of other ecosystem functions and services. We present results from a project which is part of the interdisciplinary pan-UK NERC Macronutrient Cycles Programme (macronutrient-cycles.ouce.ox.ac.uk/). Our aim is to quantify how coupled C, N & P cycles change across a land use intensification gradient from arable to grass, woodland and bog ecosystems and identify the implications for land-atmosphere C exchange. We focus on three key processes; photosynthesis, annual net primary productivity and decomposition and explore their consequences for biodiversity. Other aspects of the project track delivery to, and transformations within, the freshwater and coastal systems. When we explore relationships between C, N and P, results indicate all habitat types fall on a single land use intensification gradient. Stoichiometry suggests plant productivity is primarily N limited. P limitation occurs rarely but at all levels of intensification. Soil priming shows our soils are primarily C limited and, surprisingly, soil acidity provides one of the most powerful single predictors of processes and ecosystem services perhaps as it is a good integrator of many soil properties. Incorporating this knowledge into the UK land-atmosphere model JULES will improve aNPP projections. These are then being used as inputs into a plant species model called MULTIMOVE to enable future scenarios of climate change, land use and air pollution on habitat suitability for > 1400 plant species to be explored. The enhanced Jules model will ensure both N and P limitations on C fluxes from above and below-ground are incorporated into future UK scenario applications.

  3. Carrier-Density Dependence of the Exchange Coupling Between Magnetic Ions and Conduction Band Electrons in Heavily n-TYPE Zn(1-x)MnxSe and Optically Pumped Cd(1-x)MnxTe

    NASA Astrophysics Data System (ADS)

    Lentze, M.; Grabs, P.; Geurts, J.; Rönnburg, K.; Mohler, E.; Roskos, H.

    We report on the analysis of the influence of carrier concentration on the exchange coupling between conduction band electrons and Mn d-electrons in diluted magnetic semiconductors. For this analysis we employed (i) electronic spin-flip Raman spectroscopy on heavily n-doped (Zn,Mn)Se, (ii) time-resolved Faraday rotation on optically pumped (Cd,Mn)Te. With increasing carrier density, a reduction of the exchange energy N0α up to 30 % is observed. It is explained by a weakening of the ferromagnetic character of the coupling of conducton-band electrons to the Mn d-electrons by an admixture of an antiferromagnetic (p-d) coupling contribution to the ferromagnetic (s-d) one for q ≠ 0.

  4. Pairing Learners in Pair Work Activity

    ERIC Educational Resources Information Center

    Storch, Neomy; Aldosari, Ali

    2013-01-01

    Although pair work is advocated by major theories of second language (L2) learning and research findings suggest that pair work facilitates L2 learning, what is unclear is how to best pair students in L2 classes of mixed L2 proficiency. This study investigated the nature of pair work in an English as a Foreign Language (EFL) class in a college in…

  5. High-performance anion-exchange chromatography coupled with diode array detection for the determination of dencichine in Panax notoginseng and related species.

    PubMed

    Qiao, Chun-Feng; Liu, Xiao-Mei; Cui, Xiu-Ming; Hu, De-Jun; Chen, Yi-Wen; Zhao, Jing; Li, Shao-Ping

    2013-08-01

    A high-performance anion-exchange chromatography coupled with diode array detection method was developed for the determination of dencichine in Panax notoginseng and related species. The analysis was performed on an Eprogen Synchropak WAX column (4.6 × 250 mm, 6 μm) with 50 mM NaH2 PO4 aqueous solution isocratic elution. The method was validated in terms of linearity, sensitivity, precision, stability, and accuracy. It was found that the calibration curve for dencichine showed good linearity (R(2) = 0.9999) within the test range. The LOD and LOQ were 0.77 and 3.06 ng, respectively. The RSD for intra- and interday repeatability was 0.2 and 0.5%, respectively. The test solution of dencichine is stable at least for three days at room temperature and for seven days at 4 °C. The mean recovery of dencichine was 102.0%. The established method was successfully applied to determine dencichine in the raw root of P. nogoginseng, P. ginseng, and P. quinquefolium as well as the steamed root of P. notoginseng. Compared with previous reports, this method is sensitive, selective, and accurate, which is helpful to evaluate the quality of P. notoginseng and related species.

  6. Tunable ferromagnetic and antiferromagnetic interfacial exchange coupling in perpendicularly magnetized L1{sub 0}-MnGa/Co{sub 2}FeAl Heusler bilayers

    SciTech Connect

    Ma, Q. L. Mizukami, S.; Zhang, X. M.; Miyazaki, T.

    2014-12-21

    In this work, we report a tailorable exchange coupling (J{sub ex}) at the Mn{sub 62}Ga{sub 38}/Co{sub 2}FeAl interface, where Mn{sub 62}Ga{sub 38} and Co{sub 2}FeAl alloys are tetragonal Heusler alloy with high perpendicular magnetic anisotropy and typical cubic Heusler alloy with soft magnetism, respectively. As the post annealing temperature (T{sub a}) is lower than 375 °C, the J{sub ex} is ferromagnetic with strength controllable from 7.5 to 0.5 erg/cm{sup 2}. Interestingly, as T{sub a} increases higher than 400 °C, an antiferromagnetic J{sub ex} of −5.5 erg/cm{sup 2} is observed. The ferromagnetic/antiferromagnetic transition is further evidenced by the spin dependent transport property of the magnetic tunnel junctions with Mn{sub 62}Ga{sub 38}/Co{sub 2}FeAl as electrode. Based on structure characterization, the variation of J{sub ex} during annealing is discussed.

  7. Determination of Histamine in Silages Using Nanomaghemite Core (γ-Fe₂O₃)-Titanium Dioxide Shell Nanoparticles Off-Line Coupled with Ion Exchange Chromatography.

    PubMed

    Cernei, Natalia; Lackova, Zuzana; Guran, Roman; Hynek, David; Skladanka, Jiri; Horky, Pavel; Zitka, Ondrej; Adam, Vojtech

    2016-09-12

    The presence of biogenic amines is a hallmark of degraded food and its products. Herein, we focused on the utilization of magnetic nanoparticles off-line coupled with ion exchange chromatography with post-column ninhydrin derivatization and Vis detection for histamine (Him) separation and detection. Primarily, we described the synthesis of magnetic nanoparticles with nanomaghemite core (γ-Fe₂O₃) functionalized with titanium dioxide and, then, applied these particles to specific isolation of Him. To obtain further insight into interactions between paramagnetic particles' (PMP) surface and Him, a scanning electron microscope was employed. It was shown that binding of histamine causes an increase of relative current response of deprotonated PMPs, which confirmed formation of Him-PMPs clusters. The recovery of the isolation showed that titanium dioxide-based particles were able to bind and preconcentrate Him with recovery exceeding 90%. Finally, we successfully carried out the analyses of real samples obtained from silage. We can conclude that our modified particles are suitable for Him isolation, and thus may serve as the first isolation step of Him from biological samples, as it is demonstrated on alfalfa seed variety Tereza silage.

  8. Conformational Dynamics of the Bovine Mitochondrial ADP/ATP Carrier Isoform 1 Revealed by Hydrogen/Deuterium Exchange Coupled to Mass Spectrometry*

    PubMed Central

    Rey, Martial; Man, Petr; Clémençon, Benjamin; Trézéguet, Véronique; Brandolin, Gérard; Forest, Eric; Pelosi, Ludovic

    2010-01-01

    The mitochondrial adenine nucleotide carrier (Ancp) catalyzes the transport of ADP and ATP across the mitochondrial inner membrane, thus playing an essential role in cellular energy metabolism. During the transport mechanism the carrier switches between two different conformations that can be blocked by two toxins: carboxyatractyloside (CATR) and bongkrekic acid. Therefore, our understanding of the nucleotide transport mechanism can be improved by analyzing structural differences of the individual inhibited states. We have solved the three-dimensional structure of bovine carrier isoform 1 (bAnc1p) in a complex with CATR, but the structure of the carrier-bongkrekic acid complex, and thus, the detailed mechanism of transport remains unknown. Improvements in sample processing in the hydrogen/deuterium exchange technique coupled to mass spectrometry (HDX-MS) have allowed us to gain novel insights into the conformational changes undergone by bAnc1p. This paper describes the first study of bAnc1p using HDX-MS. Results obtained with the CATR-bAnc1p complex were fully in agreement with published results, thus, validating our approach. On the other hand, the HDX kinetics of the two complexes displays marked differences. The bongkrekic acid-bAnc1p complex exhibits greater accessibility to the solvent on the matrix side, whereas the CATR-bAnc1p complex is more accessible on the intermembrane side. These results are discussed with respect to the structural and biochemical data available on Ancp. PMID:20805227

  9. Anisotropy effects in magnetic hyperthermia: A comparison between spherical and cubic exchange-coupled FeO/Fe{sub 3}O{sub 4} nanoparticles

    SciTech Connect

    Khurshid, H. E-mail: sharihar@usf.edu; Nemati, Z.; Phan, M. H.; Mukherjee, P.; Srikanth, H. E-mail: sharihar@usf.edu; Alonso, J.; Fdez-Gubieda, M. L.; Barandiarán, J. M.

    2015-05-07

    Spherical and cubic exchange-coupled FeO/Fe{sub 3}O{sub 4} nanoparticles, with different FeO:Fe{sub 3}O{sub 4} ratios, have been prepared by a thermal decomposition method to probe anisotropy effects on their heating efficiency. X-ray diffraction and transmission electron microscopy reveal that the nanoparticles are composed of FeO and Fe{sub 3}O{sub 4} phases, with an average size of ∼20 nm. Magnetometry and transverse susceptibility measurements show that the effective anisotropy field is 1.5 times larger for the cubes than for the spheres, while the saturation magnetization is 1.5 times larger for the spheres than for the cubes. Hyperthermia experiments evidence higher values of the specific absorption rate (SAR) for the cubes as compared to the spheres (200 vs. 135 W/g at 600 Oe and 310 kHz). These observations point to an important fact that the saturation magnetization is not a sole factor in determining the SAR and the heating efficiency of the magnetic nanoparticles can be improved by tuning their effective anisotropy.

  10. On-line anion exchange solid-phase extraction coupled to liquid chromatography with fluorescence detection to determine quinolones in water and human urine.

    PubMed

    Lara, Francisco J; Del Olmo-Iruela, Monsalud; García-Campaña, Ana M

    2013-10-04

    An analytical method based on on-line solid-phase extraction coupled to liquid chromatography with fluorescence detection has been developed to determine quinolones in tap water and human urine. A home-made setup was used to percolate 10 mL of sample through a solid-phase extraction column. Analytes were retained onto the sorbent by an anion exchange mechanism which ensures an optimum compatibility with the subsequent chromatographic separation. A C-18 column containing core-shell particles (2.6 μm) was used to achieve peak efficiencies up to 200,000 plates/m, at a flow rate of 1.2 mL/min and without the need for special pumps. The method allowed the determination of 11 quinolones directly in tap water samples in less than 20 min and with limits of detection ranging between 7 and 110 ng/L. The sensitivity achieved made possible the direct determination of 9 quinolones in human urine without any sample treatment, just dilution with water. Relative recoveries between 94 and 109% were obtained meaning that the matrix effect in human urine is negligible after dilution. Satisfactory results were also obtained in terms of precision since relative standard deviations were always below 13%.

  11. Adiabatic physics of an exchange-coupled spin-dimer system: Magnetocaloric effect, zero-point fluctuations, and possible two-dimensional universal behavior

    NASA Astrophysics Data System (ADS)

    Brambleby, J.; Goddard, P. A.; Singleton, J.; Jaime, M.; Lancaster, T.; Huang, L.; Wosnitza, J.; Topping, C. V.; Carreiro, K. E.; Tran, H. E.; Manson, Z. E.; Manson, J. L.

    2017-01-01

    We present the magnetic and thermal properties of the bosonic-superfluid phase in a spin-dimer network using both quasistatic and rapidly changing pulsed magnetic fields. The entropy derived from a heat-capacity study reveals that the pulsed-field measurements are strongly adiabatic in nature and are responsible for the onset of a significant magnetocaloric effect (MCE). In contrast to previous predictions we show that the MCE is not just confined to the critical regions, but occurs for all fields greater than zero at sufficiently low temperatures. We explain the MCE using a model of the thermal occupation of exchange-coupled dimer spin states and highlight that failure to take this effect into account inevitably leads to incorrect interpretations of experimental results. In addition, the heat capacity in our material is suggestive of an extraordinary contribution from zero-point fluctuations and appears to indicate universal behavior with different critical exponents at the two field-induced critical points. The data at the upper critical point, combined with the layered structure of the system, are consistent with a two-dimensional nature of spin excitations in the system.

  12. [Rapid analysis of melamine in milk and milk powder using QuEChERS approach coupled with weak cation exchange chromatography].

    PubMed

    Wei, Jie; Guo, Zhimou; Shen, Aijin; Zhang, Feifang; Liang, Xinmiao

    2011-07-01

    A simple, rapid method for the determination of melamine in milk and milk powder was developed using QuEChERS approach coupled with weak cation exchange chromatography (WCX). The samples were extracted and cleaned-up by medicinal alcohol and lipid adsorbent (LAS) simultaneously, then centrifuged and filtered for high performance liquid chromatographic (HPLC) analysis. The separation was performed on a WCX column (150 mm x 4.6 mm, 5 microm) with 2 mmol/L KH2 PO4 (pH 3.8) as mobile phase. The flow rate was 1.5 mL/min and the detection wavelength was 208 nm. The injection volume was 20 microL and the column temperature was 30 degrees C. Under the optimized conditions, good linearity was obtained in the range of 0.02-20 mg/L with a correlation coefficient (r2) of 0.999 9. For samples spiked with melamine standard in the range of 1-50 mg/kg, the average recoveries of standard in the milk and milk powder were 98.9%-105.2% and 86.4%-102.9%, respectively. The relative standard deviations were 0.9%-3.4% and 1.5%-6.7%, respectively. The limits of detection (LOD, S/N > or = 3) were 0.05 mg/kg (milk) and 0.1 mg/kg (milk powder). The present method is green due to not use of the toxic organic solvents.

  13. The Role of Biogeochemical Cycling of Atmosphere-surface Exchangeable Pollutants (ASEPs) in the Dynamic Coupled Human-Natural ASEP System

    NASA Astrophysics Data System (ADS)

    Perlinger, J. A.; Urban, N. R.; Obrist, D.; Wu, S.

    2014-12-01

    Thousands of toxic pollutants that we term "atmosphere-surface exchangeable pollutants", or ASEPs, pass readily in both directions between the atmosphere and environmental surfaces and exhibit three characteristic tendencies when emitted to the environment: resistance to rapid degradation, accumulation in organic-rich biotic and abiotic surface reservoirs, and semivolatility causing re-emission to the atmosphere. ASEPs are emitted into the environment in part or in total through human activities, are transported and processed in the environment, and often deposited in locations distant from their original use or release. This characteristic separation of use and harm limits the capacity of communities affected by ASEPs to mitigate them. Incomplete understanding of the dynamic behavior of these pollutants in the environment has resulted in efforts to regulate them that do not fully protect human and ecosystem health from risks. To demonstrate this characteristic separation of use and harm, we compare and contrast the role that biogeochemical cycling plays in the dynamic coupled human-natural ASEP system for polycyclic aromatic hydrocarbons, polychlorinated biphenyl compounds, and mercury. We highlight remobilization effects related to land use and climate change, and demonstrate the ecosystem service provided by natural organic matter through sequestration of ASEPs in terrestrial environments.

  14. Determination of Histamine in Silages Using Nanomaghemite Core (γ-Fe2O3)-Titanium Dioxide Shell Nanoparticles Off-Line Coupled with Ion Exchange Chromatography

    PubMed Central

    Cernei, Natalia; Lackova, Zuzana; Guran, Roman; Hynek, David; Skladanka, Jiri; Horky, Pavel; Zitka, Ondrej; Adam, Vojtech

    2016-01-01

    The presence of biogenic amines is a hallmark of degraded food and its products. Herein, we focused on the utilization of magnetic nanoparticles off-line coupled with ion exchange chromatography with post-column ninhydrin derivatization and Vis detection for histamine (Him) separation and detection. Primarily, we described the synthesis of magnetic nanoparticles with nanomaghemite core (γ-Fe2O3) functionalized with titanium dioxide and, then, applied these particles to specific isolation of Him. To obtain further insight into interactions between paramagnetic particles’ (PMP) surface and Him, a scanning electron microscope was employed. It was shown that binding of histamine causes an increase of relative current response of deprotonated PMPs, which confirmed formation of Him-PMPs clusters. The recovery of the isolation showed that titanium dioxide-based particles were able to bind and preconcentrate Him with recovery exceeding 90%. Finally, we successfully carried out the analyses of real samples obtained from silage. We can conclude that our modified particles are suitable for Him isolation, and thus may serve as the first isolation step of Him from biological samples, as it is demonstrated on alfalfa seed variety Tereza silage. PMID:27626434

  15. Mechanism and kinetics of tyrosinase inhibition by glycolic acid: a study using conventional spectroscopy methods and hydrogen/deuterium exchange coupling with mass spectrometry.

    PubMed

    Ma, Da; Tu, Zong-Cai; Wang, Hui; Zhang, Lu; He, Na; McClements, David Julian

    2017-01-25

    Tyrosinase is an enzyme that promotes enzymatic browning of fruits and vegetables, thereby reducing product quality. A variety of analytical tools were used to characterize the interactions between tyrosinase and a natural tyrosinase inhibitor (glycolic acid). Hydrogen/deuterium exchange coupling with mass spectrometry (HDX-MS) was used to elucidate the interaction mechanism between glycolic acid and tyrosinase. UV-visible, fluorescence and circular dichroism spectroscopy analysis indicated that glycolic acid inhibited tyrosinase activity in a mixed-type manner with an IC50 of 83 ± 14 μM. The results of these techniques suggested that glycolic acid bound to tyrosinase through hydrophobic attraction, and this interaction led to a pronounced conformational change of the enzyme molecules. HDX-MS analysis showed that the activity of tyrosinase was primarily inhibited by a structural perturbation of its active site (His 263). This study provides a comprehensive understanding of the interaction between glycolic acid and tyrosinase, which could lead to new approaches to control tyrosinase activity in foods and other products.

  16. Adiabatic physics of an exchange-coupled spin-dimer system: Magnetocaloric effect, zero-point fluctuations, and possible two-dimensional universal behavior

    DOE PAGES

    Brambleby, J.; Goddard, P. A.; Singleton, John; ...

    2017-01-05

    We present the magnetic and thermal properties of the bosonic-superfluid phase in a spin-dimer network using both quasistatic and rapidly changing pulsed magnetic fields. The entropy derived from a heat-capacity study reveals that the pulsed-field measurements are strongly adiabatic in nature and are responsible for the onset of a significant magnetocaloric effect (MCE). In contrast to previous predictions we show that the MCE is not just confined to the critical regions, but occurs for all fields greater than zero at sufficiently low temperatures. We explain the MCE using a model of the thermal occupation of exchange-coupled dimer spin states andmore » highlight that failure to take this effect into account inevitably leads to incorrect interpretations of experimental results. In addition, the heat capacity in our material is suggestive of an extraordinary contribution from zero-point fluctuations and appears to indicate universal behavior with different critical exponents at the two field-induced critical points. Finally, the data at the upper critical point, combined with the layered structure of the system, are consistent with a two-dimensional nature of spin excitations in the system.« less

  17. Survey of inorganic arsenic in marine animals and marine certified reference materials by anion exchange high-performance liquid chromatography-inductively coupled plasma mass spectrometry.

    PubMed

    Sloth, Jens J; Larsen, Erik H; Julshamn, Kåre

    2005-07-27

    A method for the determination of inorganic arsenic in seafood samples using high-performance liquid chromatography-inductively coupled plasma mass spectrometry is described. The principle of the method relied on microwave-assisted alkaline dissolution of the sample, which at the same time oxidized arsenite [As(III)] to arsenate [As(V)], whereby inorganic arsenic could be determined as the single species As(V). Anion exchange chromatography using isocratic elution with aqueous ammonium carbonate as the mobile phase was used for the separation of As(V) from other coextracted organoarsenic compounds, including arsenobetaine. The stability of organoarsenic compounds during the sample pretreatment was investigated, and no degradation/conversion to inorganic arsenic was detected. The method was employed for the determination of inorganic arsenic in a variety of seafood samples including fish, crustaceans, bivalves, and marine mammals as well as a range of marine certified reference materials, and the results were compared to values published in the literature. For fish and marine mammals, the results were in most cases below the limit of detection. For other sample types, inorganic arsenic concentrations up to 0.060 mg kg(-)(1) were found. In all samples, the inorganic arsenic content constituted less than 1% of the total arsenic content.

  18. Three dimensional liquid chromatography coupling ion exchange chromatography/hydrophobic interaction chromatography/reverse phase chromatography for effective protein separation in top-down proteomics.

    PubMed

    Valeja, Santosh G; Xiu, Lichen; Gregorich, Zachery R; Guner, Huseyin; Jin, Song; Ge, Ying

    2015-01-01

    To address the complexity of the proteome in mass spectrometry (MS)-based top-down proteomics, multidimensional liquid chromatography (MDLC) strategies that can effectively separate proteins with high resolution and automation are highly desirable. Although various MDLC methods that can effectively separate peptides from protein digests exist, very few MDLC strategies, primarily consisting of 2DLC, are available for intact protein separation, which is insufficient to address the complexity of the proteome. We recently demonstrated that hydrophobic interaction chromatography (HIC) utilizing a MS-compatible salt can provide high resolution separation of intact proteins for top-down proteomics. Herein, we have developed a novel 3DLC strategy by coupling HIC with ion exchange chromatography (IEC) and reverse phase chromatography (RPC) for intact protein separation. We demonstrated that a 3D (IEC-HIC-RPC) approach greatly outperformed the conventional 2D IEC-RPC approach. For the same IEC fraction (out of 35 fractions) from a crude HEK 293 cell lysate, a total of 640 proteins were identified in the 3D approach (corresponding to 201 nonredundant proteins) as compared to 47 in the 2D approach, whereas simply prolonging the gradients in RPC in the 2D approach only led to minimal improvement in protein separation and identifications. Therefore, this novel 3DLC method has great potential for effective separation of intact proteins to achieve deep proteome coverage in top-down proteomics.

  19. Sequential photocatalyst-assisted digestion and vapor generation device coupled with anion exchange chromatography and inductively coupled plasma mass spectrometry for speciation analysis of selenium species in biological samples.

    PubMed

    Tsai, Yun-ni; Lin, Cheng-hsing; Hsu, I-hsiang; Sun, Yuh-chang

    2014-01-02

    We have developed an on-line sequential photocatalyst-assisted digestion and vaporization device (SPADVD), which operates through the nano-TiO2-catalyzed photo-oxidation and reduction of selenium (Se) species, for coupling between anion exchange chromatography (LC) and inductively coupled plasma mass spectrometry (ICP-MS) systems to provide a simple and sensitive hyphenated method for the speciation analysis of Se species without the need for conventional chemical digestion and vaporization techniques. Because our proposed on-line SPADVD allows both organic and inorganic Se species in the column effluent to be converted on-line into volatile Se products, which are then measured directly through ICP-MS, the com