Enhancement of exchange bias in ferromagnetic/antiferromagnetic core-shell nanoparticles through ferromagnetic domain wall formation

NASA Astrophysics Data System (ADS)

Wu, Rui; Ding, Shilei; Lai, Youfang; Tian, Guang; Yang, Jinbo

2018-01-01

The spin configuration in the ferromagnetic part during the magnetization reversal plays a crucial role in the exchange bias effect. Through Monte Carlo simulation, the exchange bias effect in ferromagnetic-antiferromagnetic core-shell nanoparticles is investigated. Magnetization reversals in the ferromagnetic core were controlled between the coherent rotation and the domain wall motion by modulating the ferromagnetic domain wall width with parameters of uniaxial anisotropy constant and exchange coupling strength. An anomalous monotonic dependence of exchange bias on the uniaxial anisotropy constant is found in systems with small exchange coupling, showing an obvious violation of classic Meiklejohn-Bean model, while domain walls are found to form close to the interface and propagate in the ferromagnetic core with larger uniaxial anisotropy in both branches of the hysteresis. The asymmetric magnetization reversal with the formation of a spherical domain wall dramatically reduces the coercive field in the ascending branch, leading to the enhancement of the exchange bias. The results provide another degree of freedom to optimize the magnetic properties of magnetic nanoparticles for applications.

Influence of coupling on thermal forces and dynamic friction in plasmas with multiple ion species

NASA Astrophysics Data System (ADS)

Kagan, Grigory; Baalrud, Scott D.; Daligault, Jérôme

2017-07-01

The recently proposed effective potential theory [Phys. Rev. Lett. 110, 235001 (2013)] is used to investigate the influence of coupling on inter-ion-species diffusion and momentum exchange in multi-component plasmas. Thermo-diffusion and the thermal force are found to diminish rapidly as strong coupling onsets. For the same coupling parameters, the dynamic friction coefficient is found to tend to unity. These results provide an impetus for addressing the role of coupling on diffusive processes in inertial confinement fusion experiments.

Influence of coupling on thermal forces and dynamic friction in plasmas with multiple ion species

DOE PAGES

Kagan, Grigory; Baalrud, Scott D.; Daligault, Jérôme

2017-07-05

The recently proposed effective potential theory [Phys. Rev. Lett. 110, 235001 (2013)] is used to investigate the influence of coupling on inter-ion-species diffusion and momentum exchange in multi-component plasmas. Thermo-diffusion and the thermal force are found to diminish rapidly as strong coupling onsets. We found that for the same coupling parameters, the dynamic friction coefficient there tends to be unity. Our results provide an impetus for addressing the role of coupling on diffusive processes in inertial confinement fusion experiments.

Influence of coupling on thermal forces and dynamic friction in plasmas with multiple ion species

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

Kagan, Grigory; Baalrud, Scott D.; Daligault, Jérôme

The recently proposed effective potential theory [Phys. Rev. Lett. 110, 235001 (2013)] is used to investigate the influence of coupling on inter-ion-species diffusion and momentum exchange in multi-component plasmas. Thermo-diffusion and the thermal force are found to diminish rapidly as strong coupling onsets. We found that for the same coupling parameters, the dynamic friction coefficient there tends to be unity. Our results provide an impetus for addressing the role of coupling on diffusive processes in inertial confinement fusion experiments.

Distributed parameter system coupled ARMA expansion identification and adaptive parallel IIR filtering - A unified problem statement. [Auto Regressive Moving-Average

NASA Technical Reports Server (NTRS)

Johnson, C. R., Jr.; Balas, M. J.

1980-01-01

A novel interconnection of distributed parameter system (DPS) identification and adaptive filtering is presented, which culminates in a common statement of coupled autoregressive, moving-average expansion or parallel infinite impulse response configuration adaptive parameterization. The common restricted complexity filter objectives are seen as similar to the reduced-order requirements of the DPS expansion description. The interconnection presents the possibility of an exchange of problem formulations and solution approaches not yet easily addressed in the common finite dimensional lumped-parameter system context. It is concluded that the shared problems raised are nevertheless many and difficult.

New Trends in Magnetic Exchange Bias

NASA Astrophysics Data System (ADS)

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

2005-05-01

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

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

NASA Astrophysics Data System (ADS)

Takano, Kentaro; Berkowitz, A. E.

1997-04-01

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

Exchange interaction and tunneling-induced transparency in coupled quantum dots

NASA Astrophysics Data System (ADS)

Borges, H. S.; Alcalde, A. M.; Ulloa, Sergio E.

2014-11-01

We investigate the optical response of quantum dot molecules coherently driven by polarized laser light. Our description includes the splitting in excitonic levels caused by isotropic and anisotropic exchange interactions. We consider interdot transitions mediated by hole tunneling between states with the same total angular momentum and between bright and dark exciton states as allowed by spin-flip hopping between the dots in the molecule. Using realistic experimental parameters we demonstrate that the excitonic states coupled by tunneling exhibit a rich and controllable optical response. We show that through the appropriate control of an external electric field and light polarization, the tunneling coupling establishes an efficient destructive quantum interference path that creates a transparency window in the absorption spectra whenever states of appropriate symmetry are mixed by the carrier tunneling. We explore the relevant parameter space that allows probing this phenomenon in experiments. Controlled variation in applied field and laser detuning would allow the optical characterization of spin-preserving and spin-flip hopping amplitudes in such systems by measuring the width of the tunneling-induced transparency windows.

A Novel Coupled Resonator Photonic Crystal Design in Lithium Niobate for Electrooptic Applications

DOE PAGES

Ozturk, Birol; Yavuzcetin, Ozgur; Sridhar, Srinivas

2015-01-01

High-aspect-ratio photonic crystal air-hole fabrication on bulk Lithium Niobate (LN) substrates is extremely difficult due to its inherent resistance to etching, resulting in conical structures and high insertion losses. Here, we propose a novel coupled resonator photonic crystal (CRPC) design, combining a coupled resonator approach with that of Bragg gratings. CRPC design parameters were optimized by analytical calculations and FDTD simulations. CRPC structures with optimized parameters were fabricated and electrooptically tested on bulk LN annealed proton exchange waveguides. Low insertion loss and large electrooptic effect were observed with the fabricated devices, making the CRPC design a promising structure for electroopticmore » device applications.« less

Circuit QED with qutrits: Coupling three or more atoms via virtual-photon exchange

NASA Astrophysics Data System (ADS)

Zhao, Peng; Tan, Xinsheng; Yu, Haifeng; Zhu, Shi-Liang; Yu, Yang

2017-10-01

We present a model to describe a generic circuit QED system which consists of multiple artificial three-level atoms, namely, qutrits, strongly coupled to a cavity mode. When the state transition of the atoms disobeys the selection rules the process that does not conserve the number of excitations can happen determinatively. Therefore, we can realize coherent exchange interaction among three or more atoms mediated by the exchange of virtual photons. In addition, we generalize the one-cavity-mode mediated interactions to the multicavity situation, providing a method to entangle atoms located in different cavities. Using experimentally feasible parameters, we investigate the dynamics of the model including three cyclic-transition three-level atoms, for which the two lowest energy levels can be treated as qubits. Hence, we have found that two qubits can jointly exchange excitation with one qubit in a coherent and reversible way. In the whole process, the population in the third level of atoms is negligible and the cavity photon number is far smaller than 1. Our model provides a feasible scheme to couple multiple distant atoms together, which may find applications in quantum information processing.

Non-equilibrium magnetic interactions in strongly correlated systems

NASA Astrophysics Data System (ADS)

Secchi, A.; Brener, S.; Lichtenstein, A. I.; Katsnelson, M. I.

2013-06-01

We formulate a low-energy theory for the magnetic interactions between electrons in the multi-band Hubbard model under non-equilibrium conditions determined by an external time-dependent electric field which simulates laser-induced spin dynamics. We derive expressions for dynamical exchange parameters in terms of non-equilibrium electronic Green functions and self-energies, which can be computed, e.g., with the methods of time-dependent dynamical mean-field theory. Moreover, we find that a correct description of the system requires, in addition to exchange, a new kind of magnetic interaction, that we name twist exchange, which formally resembles Dzyaloshinskii-Moriya coupling, but is not due to spin-orbit, and is actually due to an effective three-spin interaction. Our theory allows the evaluation of the related time-dependent parameters as well.

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

NASA Astrophysics Data System (ADS)

Xiang, Y.; Chen, C. W.

2017-05-01

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

Sensitivity-enhanced detection of non-labile proton and carbon NMR spectra on water resonances.

PubMed

Novakovic, Mihajlo; Martinho, Ricardo P; Olsen, Gregory L; Lustig, Michael S; Frydman, Lucio

2017-12-20

Chemical exchange saturation transfer (CEST) experiments enhance the NMR signals of labile protons by continuously transferring these protons' saturation to an abundant solvent pool like water. The present study expands these principles by fusing into these experiments homonuclear isotropic mixing sequences, enabling the water-enhanced detection of non-exchangeable species. Further opportunities are opened by the addition of coupling-mediated heteronuclear polarization transfers, which then impose on the water resonance a saturation stemming from non-labile heteronuclear species like 13 C. To multiplex the ensuing experiments, these relayed approaches are combined with time-domain schemes involving multiple Ramsey-labeling experiments imparting the frequencies of the non-labile sites on the water resonance, via chemical exchange. 13 C and 1 H NMR spectra were detected in this fashion with about two-fold SNR amplification vis-à-vis conventionally detected spectroscopies. When combined with non-uniform sampling principles, this methodology thus becomes a sensitive alternative to detect non-exchangeable species in biomolecules. Still, multiple parameters including the scalar couplings and solvent exchange rates, will affect the efficiency and consequently the practicality of the overall experiment.

Towards the blackbox computation of magnetic exchange coupling parameters in polynuclear transition-metal complexes: theory, implementation, and application.

PubMed

Phillips, Jordan J; Peralta, Juan E

2013-05-07

We present a method for calculating magnetic coupling parameters from a single spin-configuration via analytic derivatives of the electronic energy with respect to the local spin direction. This method does not introduce new approximations beyond those found in the Heisenberg-Dirac Hamiltonian and a standard Kohn-Sham Density Functional Theory calculation, and in the limit of an ideal Heisenberg system it reproduces the coupling as determined from spin-projected energy-differences. Our method employs a generalized perturbative approach to constrained density functional theory, where exact expressions for the energy to second order in the constraints are obtained by analytic derivatives from coupled-perturbed theory. When the relative angle between magnetization vectors of metal atoms enters as a constraint, this allows us to calculate all the magnetic exchange couplings of a system from derivatives with respect to local spin directions from the high-spin configuration. Because of the favorable computational scaling of our method with respect to the number of spin-centers, as compared to the broken-symmetry energy-differences approach, this opens the possibility for the blackbox exploration of magnetic properties in large polynuclear transition-metal complexes. In this work we outline the motivation, theory, and implementation of this method, and present results for several model systems and transition-metal complexes with a variety of density functional approximations and Hartree-Fock.

Hysteresis behaviors in a ferrimagnetic Ising nanotube with hexagonal core-shell structure

NASA Astrophysics Data System (ADS)

Liu, Ying; Wang, Wei; Lv, Dan; Zhao, Xue-ru; Huang, Te; Wang, Ze-yuan

2018-07-01

Monte Carlo simulation has been employed to study the hysteresis behaviors of a ferrimagnetic mixed-spin (1, 3/2) Ising nanotube with hexagonal core-shell structure. The effects of different single-ion anisotropies, exchange couplings and temperature on the hysteresis loops of the system and sublattices are discussed in detail. Multiple hysteresis loops such as triple loops have been observed in the system under certain physical parameters. It is found that the anisotropy, the exchange coupling and the temperature strongly affect the coercivities and the remanences of the system and the sublattices. Comparing our results with other theoretical and experimental studies, a satisfactory agreement can be achieved qualitatively.

The intracellular Na(+)/H(+) exchanger NHE7 effects a Na(+)-coupled, but not K(+)-coupled proton-loading mechanism in endocytosis.

PubMed

Milosavljevic, Nina; Monet, Michaël; Léna, Isabelle; Brau, Frédéric; Lacas-Gervais, Sandra; Feliciangeli, Sylvain; Counillon, Laurent; Poët, Mallorie

2014-05-08

Vesicular H(+)-ATPases and ClC-chloride transporters are described to acidify intracellular compartments, which also express the highly conserved Na(+)/H(+) exchangers NHE6, NHE7, and NHE9. Mutations of these exchangers cause autism-spectrum disorders and neurodegeneration. NHE6, NHE7, and NHE9 are hypothesized to exchange cytosolic K(+) for H(+) and alkalinize vesicles, but this notion has remained untested in K(+) because their intracellular localization prevents functional measurements. Using proton-killing techniques, we selected a cell line that expresses wild-type NHE7 at the plasma membrane, enabling measurement of the exchanger's transport parameters. We found that NHE7 transports Li(+) and Na(+), but not K(+), is nonreversible in physiological conditions and is constitutively activated by cytosolic H(+). Therefore, NHE7 acts as a proton-loading transporter rather than a proton leak. NHE7 mediates an acidification of intracellular vesicles that is additive to that of V-ATPases and that accelerates endocytosis. This study reveals an unexpected function for vesicular Na(+)/H(+) exchangers and provides clues for understanding NHE-linked neurological disorders. Copyright © 2014 The Authors. Published by Elsevier Inc. All rights reserved.

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

USGS Publications Warehouse

Wagner, Brian J.; Harvey, Judson W.

1997-01-01

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

Compressible Analysis of Bénard Convection of Magneto Rotatory Couple-Stress Fluid

NASA Astrophysics Data System (ADS)

Mehta, C. B.; Singh, M.

2018-02-01

Thermal Instability (Benard's Convection) in the presence of uniform rotation and uniform magnetic field (separately) is studied. Using the linearized stability theory and normal mode analyses the dispersion relation is obtained in each case. In the case of rotatory Benard's stationary convection compressibility and rotation postpone the onset of convection whereas the couple-stress have duel character onset of convection depending on rotation parameter. While in the absence of rotation couple-stress always postpones the onset of convection. On the other hand, magnetic field on thermal instability problem on couple-stress fluid for stationary convection couple-stress parameter and magnetic field postpones the onset of convection. The effect of compressibility also postpones the onset of convection in both cases as rotation and magnetic field. Graphs have been plotted by giving numerical values to the parameters to depict the stationary characteristics. Further, the magnetic field and rotation are found to introduce oscillatory modes which were non-existent in their absence and then the principle of exchange of stability is valid. The sufficient conditions for non-existence of overstability are also obtained.

Dynamically limiting energy consumed by cooling apparatus

DOEpatents

Chainer, Timothy J.; David, Milnes P.; Iyengar, Madhusudan K.; Parida, Pritish R.; Schmidt, Roger R.; Schultz, Mark D.

2015-06-09

Cooling methods are provided which include providing: one or more coolant-cooled structures associated with an electronics rack, a coolant loop coupled in fluid communication with one or more passages of the coolant-cooled structure(s), one or more heat exchange units coupled to facilitate heat transfer from coolant within the coolant loop, and N controllable components associated with the coolant loop or the heat exchange unit(s), wherein N.gtoreq.1. The N controllable components facilitate circulation of coolant through the coolant loop or transfer of heat from the coolant via the heat exchange unit(s). A controller is also provided to dynamically adjust operation of the N controllable components, based on Z input parameters and one or more specified constraints, and provide a specified cooling to the coolant-cooled structure(s), while limiting energy consumed by the N controllable components, wherein Z.gtoreq.1.

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

PubMed

Gupta, Tulika; Rajeshkumar, Thayalan; Rajaraman, Gopalan

2014-07-28

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

Parameter-free determination of the exchange constant in thin films using magnonic patterning

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

Langer, M.; Wagner, K.; Fassbender, J.

2016-03-07

An all-electrical method is presented to determine the exchange constant of magnetic thin films using ferromagnetic resonance. For films of 20 nm thickness and below, the determination of the exchange constant A, a fundamental magnetic quantity, is anything but straightforward. Among others, the most common methods are based on the characterization of perpendicular standing spin-waves. These approaches are however challenging, due to (i) very high energies and (ii) rather small intensities in this thickness regime. In the presented approach, surface patterning is applied to a permalloy (Ni{sub 80}Fe{sub 20}) film and a Co{sub 2}Fe{sub 0.4}Mn{sub 0.6}Si Heusler compound. Acting as amore » magnonic crystal, such structures enable the coupling of backward volume spin-waves to the uniform mode. Subsequent ferromagnetic resonance measurements give access to the spin-wave spectra free of unquantifiable parameters and, thus, to the exchange constant A with high accuracy.« less

LETTER TO THE EDITOR: Two-centre exchange integrals for complex exponent Slater orbitals

NASA Astrophysics Data System (ADS)

Kuang, Jiyun; Lin, C. D.

1996-12-01

The one-dimensional integral representation for the Fourier transform of a two-centre product of B functions (finite linear combinations of Slater orbitals) with real parameters is generalized to include B functions with complex parameters. This one-dimensional integral representation allows for an efficient method of calculating two-centre exchange integrals with plane-wave electronic translational factors (ETF) over Slater orbitals of real/complex exponents. This method is a significant improvement on the previous two-dimensional quadrature method of the integrals. A new basis set of the form 0953-4075/29/24/005/img1 is proposed to improve the description of pseudo-continuum states in the close-coupling treatment of ion - atom collisions.

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

PubMed

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

2016-01-07

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

General formalism of local thermodynamics with an example: Quantum Otto engine with a spin-1/2 coupled to an arbitrary spin.

PubMed

Altintas, Ferdi; Müstecaplıoğlu, Özgür E

2015-08-01

We investigate a quantum heat engine with a working substance of two particles, one with a spin-1/2 and the other with an arbitrary spin (spin s), coupled by Heisenberg exchange interaction, and subject to an external magnetic field. The engine operates in a quantum Otto cycle. Work harvested in the cycle and its efficiency are calculated using quantum thermodynamical definitions. It is found that the engine has higher efficiencies at higher spins and can harvest work at higher exchange interaction strengths. The role of exchange coupling and spin s on the work output and the thermal efficiency is studied in detail. In addition, the engine operation is analyzed from the perspective of local work and efficiency. We develop a general formalism to explore local thermodynamics applicable to any coupled bipartite system. Our general framework allows for examination of local thermodynamics even when global parameters of the system are varied in thermodynamic cycles. The generalized definitions of local and cooperative work are introduced by using mean field Hamiltonians. The general conditions for which the global work is not equal to the sum of the local works are given in terms of the covariance of the subsystems. Our coupled spin quantum Otto engine is used as an example of the general formalism.

General formalism of local thermodynamics with an example: Quantum Otto engine with a spin-1 /2 coupled to an arbitrary spin

NASA Astrophysics Data System (ADS)

Altintas, Ferdi; Müstecaplıoǧlu, Ã.-zgür E.

2015-08-01

We investigate a quantum heat engine with a working substance of two particles, one with a spin-1 /2 and the other with an arbitrary spin (spin s ), coupled by Heisenberg exchange interaction, and subject to an external magnetic field. The engine operates in a quantum Otto cycle. Work harvested in the cycle and its efficiency are calculated using quantum thermodynamical definitions. It is found that the engine has higher efficiencies at higher spins and can harvest work at higher exchange interaction strengths. The role of exchange coupling and spin s on the work output and the thermal efficiency is studied in detail. In addition, the engine operation is analyzed from the perspective of local work and efficiency. We develop a general formalism to explore local thermodynamics applicable to any coupled bipartite system. Our general framework allows for examination of local thermodynamics even when global parameters of the system are varied in thermodynamic cycles. The generalized definitions of local and cooperative work are introduced by using mean field Hamiltonians. The general conditions for which the global work is not equal to the sum of the local works are given in terms of the covariance of the subsystems. Our coupled spin quantum Otto engine is used as an example of the general formalism.

Cryptographic Combinatorial Securities Exchanges

NASA Astrophysics Data System (ADS)

Thorpe, Christopher; Parkes, David C.

We present a useful new mechanism that facilitates the atomic exchange of many large baskets of securities in a combinatorial exchange. Cryptography prevents information about the securities in the baskets from being exploited, enhancing trust. Our exchange offers institutions who wish to trade large positions a new alternative to existing methods of block trading: they can reduce transaction costs by taking advantage of other institutions’ available liquidity, while third party liquidity providers guarantee execution—preserving their desired portfolio composition at all times. In our exchange, institutions submit encrypted orders which are crossed, leaving a “remainder”. The exchange proves facts about the portfolio risk of this remainder to third party liquidity providers without revealing the securities in the remainder, the knowledge of which could also be exploited. The third parties learn either (depending on the setting) the portfolio risk parameters of the remainder itself, or how their own portfolio risk would change if they were to incorporate the remainder into a portfolio they submit. In one setting, these third parties submit bids on the commission, and the winner supplies necessary liquidity for the entire exchange to clear. This guaranteed clearing, coupled with external price discovery from the primary markets for the securities, sidesteps difficult combinatorial optimization problems. This latter method of proving how taking on the remainder would change risk parameters of one’s own portfolio, without revealing the remainder’s contents or its own risk parameters, is a useful protocol of independent interest.

Screening of redox couples and electrode materials

NASA Technical Reports Server (NTRS)

Giner, J.; Swette, L.; Cahill, K.

1976-01-01

Electrochemical parameters of selected redox couples that might be potentially promising for application in bulk energy storage systems were investigated. This was carried out in two phases: a broad investigation of the basic characteristics and behavior of various redox couples, followed by a more limited investigation of their electrochemical performance in a redox flow reactor configuration. In the first phase of the program, eight redox couples were evaluated under a variety of conditions in terms of their exchange current densities as measured by the rotating disk electrode procedure. The second phase of the program involved the testing of four couples in a redox reactor under flow conditions with a varity of electrode materials and structures.

Tunneling magnetoresistance sensors with different coupled free layers

NASA Astrophysics Data System (ADS)

Liu, Yen-Fu; Yin, Xiaolu; Yang, Yi; Ewing, Dan; De Rego, Paul J.; Liou, Sy-Hwang

2017-05-01

Large differences of magnetic coercivity (HC), exchange coupling field (HE), and tunneling magnetoresistance ratio (TMR) in magnetic tunnel junctions with different coupled free layers are discussed. We demonstrate that the magnetization behavior of the free layer is not only dominated by the interfacial barrier layer but also affected largely by the magnetic or non-magnetic coupled free layers. All these parameters are sensitively controlled by the magnetic nanostructure, which can be tuned also by the magnetic annealing process. The optimized sensors exhibit a large field sensitivity of up to 261%/mT in the region of the reversal synthetic ferrimagnet at the pinned layers.

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

NASA Astrophysics Data System (ADS)

Ekiz, C.

2017-02-01

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

Ferroelectric control of magnetization in BiFeO3/CoFe heterostructures.

NASA Astrophysics Data System (ADS)

Gajek, Martin; Martin, Lane; Heron, John; Seidel, Jan; Ramesh, Ramamoorthy

2009-03-01

The cross coupling between ferroic order parameters in multiferroics opens an alternative for the control of magnetism in magnetoelectric devices by purely electrical means. We first report on the exchange coupling between BiFeO3, an antiferromagnetic ferroelectric , and CoFe. We then show that the domain structure of the ferromagnet can be changed by poling the ferroelectric layer. Finally, we will discuss the implementation of our findings into possible device schemes.

Stretched exponential dynamics of coupled logistic maps on a small-world network

NASA Astrophysics Data System (ADS)

Mahajan, Ashwini V.; Gade, Prashant M.

2018-02-01

We investigate the dynamic phase transition from partially or fully arrested state to spatiotemporal chaos in coupled logistic maps on a small-world network. Persistence of local variables in a coarse grained sense acts as an excellent order parameter to study this transition. We investigate the phase diagram by varying coupling strength and small-world rewiring probability p of nonlocal connections. The persistent region is a compact region bounded by two critical lines where band-merging crisis occurs. On one critical line, the persistent sites shows a nonexponential (stretched exponential) decay for all p while for another one, it shows crossover from nonexponential to exponential behavior as p → 1 . With an effectively antiferromagnetic coupling, coupling to two neighbors on either side leads to exchange frustration. Apart from exchange frustration, non-bipartite topology and nonlocal couplings in a small-world network could be a reason for anomalous relaxation. The distribution of trap times in asymptotic regime has a long tail as well. The dependence of temporal evolution of persistence on initial conditions is studied and a scaling form for persistence after waiting time is proposed. We present a simple possible model for this behavior.

Domain-wall motion at an ultrahigh speed driven by spin-orbit torque in synthetic antiferromagnets.

PubMed

Yu, Ziyang; Zhang, Yue; Zhang, Zhenhua; Cheng, Ming; Lu, Zhihong; Yang, Xiaofei; Shi, Jing; Xiong, Rui

2018-04-27

In this article, we present our numerical investigation about the spin-orbit-torque induced domain-wall (DW) motion in a synthetic antiferromagnetic multilayer nanotrack. This nanotrack was composed by two ferromagnetic (FM) layers with a RKKY inter-layer antiferromagnetic (AFM) exchange coupling. The velocity of DW was well manipulated by varying parameters including inter-layer exchange constant, the Dzyaloshinskii-Moriya interaction (DMI) strength, the current density and the magnetic anisotropy. The DW velocity was found to be strictly related to the orientation of the moments in the two FM layers. When the interlayer exchange constant or the DMI constant were larger than a critical value, there was a large angle between the moments in one FM layer and that in the other one under the current, and the DW was driven to move at an ultrahigh speed (around 10 000 m s -1 ). However, when the DMI or the AFM exchange coupling was weaker than the critical value, the moments in one FM layer were parallel to that in the other one under the current, and the velocity was significantly reduced.

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

PubMed

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

2010-07-14

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

Nuclear magnetic relaxation by the dipolar EMOR mechanism: General theory with applications to two-spin systems.

PubMed

Chang, Zhiwei; Halle, Bertil

2016-02-28

In aqueous systems with immobilized macromolecules, including biological tissue, the longitudinal spin relaxation of water protons is primarily induced by exchange-mediated orientational randomization (EMOR) of intra- and intermolecular magnetic dipole-dipole couplings. We have embarked on a systematic program to develop, from the stochastic Liouville equation, a general and rigorous theory that can describe relaxation by the dipolar EMOR mechanism over the full range of exchange rates, dipole coupling strengths, and Larmor frequencies. Here, we present a general theoretical framework applicable to spin systems of arbitrary size with symmetric or asymmetric exchange. So far, the dipolar EMOR theory is only available for a two-spin system with symmetric exchange. Asymmetric exchange, when the spin system is fragmented by the exchange, introduces new and unexpected phenomena. Notably, the anisotropic dipole couplings of non-exchanging spins break the axial symmetry in spin Liouville space, thereby opening up new relaxation channels in the locally anisotropic sites, including longitudinal-transverse cross relaxation. Such cross-mode relaxation operates only at low fields; at higher fields it becomes nonsecular, leading to an unusual inverted relaxation dispersion that splits the extreme-narrowing regime into two sub-regimes. The general dipolar EMOR theory is illustrated here by a detailed analysis of the asymmetric two-spin case, for which we present relaxation dispersion profiles over a wide range of conditions as well as analytical results for integral relaxation rates and time-dependent spin modes in the zero-field and motional-narrowing regimes. The general theoretical framework presented here will enable a quantitative analysis of frequency-dependent water-proton longitudinal relaxation in model systems with immobilized macromolecules and, ultimately, will provide a rigorous link between relaxation-based magnetic resonance image contrast and molecular parameters.

Nuclear magnetic relaxation by the dipolar EMOR mechanism: General theory with applications to two-spin systems

NASA Astrophysics Data System (ADS)

Chang, Zhiwei; Halle, Bertil

2016-02-01

In aqueous systems with immobilized macromolecules, including biological tissue, the longitudinal spin relaxation of water protons is primarily induced by exchange-mediated orientational randomization (EMOR) of intra- and intermolecular magnetic dipole-dipole couplings. We have embarked on a systematic program to develop, from the stochastic Liouville equation, a general and rigorous theory that can describe relaxation by the dipolar EMOR mechanism over the full range of exchange rates, dipole coupling strengths, and Larmor frequencies. Here, we present a general theoretical framework applicable to spin systems of arbitrary size with symmetric or asymmetric exchange. So far, the dipolar EMOR theory is only available for a two-spin system with symmetric exchange. Asymmetric exchange, when the spin system is fragmented by the exchange, introduces new and unexpected phenomena. Notably, the anisotropic dipole couplings of non-exchanging spins break the axial symmetry in spin Liouville space, thereby opening up new relaxation channels in the locally anisotropic sites, including longitudinal-transverse cross relaxation. Such cross-mode relaxation operates only at low fields; at higher fields it becomes nonsecular, leading to an unusual inverted relaxation dispersion that splits the extreme-narrowing regime into two sub-regimes. The general dipolar EMOR theory is illustrated here by a detailed analysis of the asymmetric two-spin case, for which we present relaxation dispersion profiles over a wide range of conditions as well as analytical results for integral relaxation rates and time-dependent spin modes in the zero-field and motional-narrowing regimes. The general theoretical framework presented here will enable a quantitative analysis of frequency-dependent water-proton longitudinal relaxation in model systems with immobilized macromolecules and, ultimately, will provide a rigorous link between relaxation-based magnetic resonance image contrast and molecular parameters.

Antiferromagnetic Interlayer Exchange Coupling in All-Semiconducting EuS/PbS/EuS Trilayers

NASA Technical Reports Server (NTRS)

Smits, C. J. P.; Filip, A. T.; Swagten, H. J. M.; Koopmans, B.; deJonge, W. J. M.; Chernyshova, M.; Kowalczyk, L.; Grasza, K.; Szczerbakow, A.; Story, T.

2003-01-01

A comprehensive experimental study on the antiferromagnetic interlayer exchange coupling in high quality epitaxial all-semiconducting EuSPbSEuS trilayers is reported. The influence of substrates, the thickness of the non-magnetic PbS spacer layer, and of temperature, was investigated by means of SQUID magnetometry. In trilayers with a PbS thickness between 4 and 12 deg A the low temperature hysteresis loops showed the signature of antiferromagnetic coupling. The value of the interlayer exchange coupling energy was determined by simulating the data with a modified Stoner model, including Zeeman, anisotropy, and exchange coupling energies. An important observation was of a strong dependence of the interlayer exchange coupling energy on temperature, consistent with a power law dependence of the exchange coupling constant on the saturation magnetization of the EuS layers. While no theoretical description is readily available, we conjecture that the observed behavior is due to a dependence of the interlayer exchange coupling energy on the exchange splitting of the EuS conduction band.

Magnetization switching behavior with competing anisotropies in epitaxial Co3FeN /MnN exchange-coupled bilayers

NASA Astrophysics Data System (ADS)

Hajiri, T.; Yoshida, T.; Jaiswal, S.; Filianina, M.; Borie, B.; Ando, H.; Asano, H.; Zabel, H.; Kläui, M.

2016-11-01

We report unusual magnetization switching processes and angular-dependent exchange bias effects in fully epitaxial Co3FeN /MnN bilayers, where magnetocrystalline anisotropy and exchange coupling compete, probed by longitudinal and transverse magneto-optic Kerr effect (MOKE) magnetometry. The MOKE loops show multistep jumps corresponding to the nucleation and propagation of 90∘ domain walls in as-grown bilayers. By inducing exchange coupling, we confirm changes of the magnetization switching process due to the unidirectional anisotropy field of the exchange coupling. Taking into account the experimentally obtained values of the fourfold magnetocrystalline anisotropy, the unidirectional anisotropy field, the exchange-coupling constant, and the uniaxial anisotropy including its direction, the calculated angular-dependent exchange bias reproduces the experimental results. These results demonstrate the essential role of the competition between magnetocrystalline anisotropy and exchange coupling for understanding and tailoring exchange-coupling phenomena usable for engineering switching in fully epitaxial bilayers made of tailored materials.

Theory of proximity-induced exchange coupling in graphene on hBN/(Co, Ni)

NASA Astrophysics Data System (ADS)

Zollner, Klaus; Gmitra, Martin; Frank, Tobias; Fabian, Jaroslav

2016-10-01

Graphene, being essentially a surface, can borrow some properties of an insulating substrate (such as exchange or spin-orbit couplings) while still preserving a great degree of autonomy of its electronic structure. Such derived properties are commonly labeled as proximity. Here we perform systematic first-principles calculations of the proximity exchange coupling, induced by cobalt (Co) and nickel (Ni) in graphene, via a few (up to three) layers of hexagonal boron nitride (hBN). We find that the induced spin splitting of the graphene bands is of the order of 10 meV for a monolayer of hBN, decreasing in magnitude but alternating in sign by adding each new insulating layer. We find that the proximity exchange can be giant if there is a resonant d level of the transition metal close to the Dirac point. Our calculations suggest that this effect could be present in Co heterostructures, in which a d level strongly hybridizes with the valence-band orbitals of graphene. Since this hybridization is spin dependent, the proximity spin splitting is unusually large, about 10 meV even for two layers of hBN. An external electric field can change the offset of the graphene and transition-metal orbitals and can lead to a reversal of the sign of the exchange parameter. This we predict to happen for the case of two monolayers of hBN, enabling electrical control of proximity spin polarization (but also spin injection) in graphene/hBN/Co structures. Nickel-based heterostructures show weaker proximity effects than cobalt heterostructures. We introduce two phenomenological models to describe the first-principles data. The minimal model comprises the graphene (effective) pz orbitals and can be used to study transport in graphene with proximity exchange, while the pz-d model also includes hybridization with d orbitals, which is important to capture the giant proximity exchange. Crucial to both models is the pseudospin-dependent exchange coupling, needed to describe the different spin splittings of the valence and conduction bands.

Evidence of exchange-coupled behavior in chromium-cobalt ferrite nanoparticles

NASA Astrophysics Data System (ADS)

Tanbir, Kamar; Sharma, Lalit Kumar; Aakash; Singh, Rakesh Kumar; Choubey, Ravi Kant; Mukherjee, Samrat

2018-06-01

Cr doped cobalt ferrite nanoparticles were synthesized with the generic formula Co1-xCrxFe2O4 (x = 0, 0.05, 0.15, 0.25) through standard chemical co-precipitation method. XRD studies confirmed the pure spinel cubic structure belonging to Fd 3 bar m space group. From the Williamson-Hall plots, crystallite sizes were found to lie within the range (42 ± 1) nm for the different doped samples. The lattice parameter was found to decrease linearly with increase in the concentration of Cr3+ ion. The magnetic behavior of the samples was determined by M-H studies at 300 K, field cooled (5 T) at 5 K and temperature dependent studies. The M-H at 300 K show soft magnetic behavior whereas the M-H plots at 5 K predict the existence of in-homogeneity of the exchange interactions due to strong exchange coupling between the spins at the core and the surface of the nanoparticles.

ANISOTROPY DETERMINATIONS IN EXCHANGE SPRING MAGNETS.

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

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

2002-08-18

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

Quantum stream instability in coupled two-dimensional plasmas

NASA Astrophysics Data System (ADS)

Akbari-Moghanjoughi, M.

2014-08-01

In this paper the quantum counter-streaming instability problem is studied in planar two-dimensional (2D) quantum plasmas using the coupled quantum hydrodynamic (CQHD) model which incorporates the most important quantum features such as the statistical Fermi-Dirac electron pressure, the electron-exchange potential and the quantum diffraction effect. The instability is investigated for different 2D quantum electron systems using the dynamics of Coulomb-coupled carriers on each plasma sheet when these plasmas are both monolayer doped graphene or metalfilm (corresponding to 2D Dirac or Fermi electron fluids). It is revealed that there are fundamental differences between these two cases regarding the effects of Bohm's quantum potential and the electron-exchange on the instability criteria. These differences mark yet another interesting feature of the effect of the energy band dispersion of Dirac electrons in graphene. Moreover, the effects of plasma number-density and coupling parameter on the instability criteria are shown to be significant. This study is most relevant to low dimensional graphene-based field-effect-transistor (FET) devices. The current study helps in understanding the collective interactions of the low-dimensional coupled ballistic conductors and the nanofabrication of future graphene-based integrated circuits.

Kondo peak splitting and Kondo dip in single molecular magnet junctions

NASA Astrophysics Data System (ADS)

Niu, Pengbin; Shi, Yunlong; Sun, Zhu; Nie, Yi-Hang; Luo, Hong-Gang

2016-01-01

Many factors containing bias, spin-orbit coupling, magnetic fields applied, and so on can strongly influence the Kondo effect, and one of the consequences is Kondo peak splitting (KPS). It is natural that KPS should also appear when another spin degree of freedom is involved. In this work we study the KPS effects of single molecular magnets (SMM) coupled with two metallic leads in low-temperature regime. It is found that the Kondo transport properties are strongly influenced by the exchange coupling and anisotropy of the magnetic core. By employing Green's function method in Hubbard operator representation, we give an analytical expression for local retarded Green's function of SMM and discussed its low-temperature transport properties. We find that the anisotropy term behaves as a magnetic field and the splitting behavior of exchange coupling is quite similar to the spin-orbit coupling. These splitting behaviors are explained by introducing inter-level or intra-level transitions, which account for the seven-peak splitting structure. Moreover, we find a Kondo dip at Fermi level under proper parameters. These Kondo peak splitting behaviors in SMM deepen our understanding to Kondo physics and should be observed in the future experiments.

Oceanic response to tropical cyclone `Phailin' in the Bay of Bengal

NASA Astrophysics Data System (ADS)

Pant, V.; Prakash, K. R.

2016-02-01

Vertical mixing largely explains surface cooling induced by Tropical Cyclones (TCs). However, TC-induced upwelling of deeper waters plays an important role as it partly balances the warming of subsurface waters induced by vertical mixing. Below 100 m, vertical advection results in cooling that persists for a few days after the storm. The present study investigates the integrated ocean response to tropical cyclone `Phaillin' (10-14 October 2013) in the Bay of Bengal (BoB) through both coupled and stand-alone ocean-atmosphere models. Two numerical experiments with different coupling configurations between Regional Ocean Modelling System (ROMS) and Weather Research and Forecasting (WRF) were performed to investigate the impact of Phailin cyclone on the surface and sub-surface oceanic parameters. In the first experiment, ocean circulation model ROMS observe surface wind forcing from a mesoscale atmospheric model (WRF with nested damin setup), while rest forcing parameters are supplied to ROMS from NCEP data. In the second experiment, all surface forcing data to ROMS directly comes from WRF. The modeling components and data fields exchanged between atmospheric and oceanic models are described. The coupled modeling system is used to identify model sensitivity by exchanging prognostic variable fields between the two model components during simulation of Phallin cyclone (10-14 October 2013) in the BoB.In general, the simulated Phailin cyclone track and intensities agree well with observations in WRF simulations. Further, the inter-comparison between stand-alone and coupled model simulations validated against observations highlights better performance of coupled modeling system in simulating the oceanic conditions during the Phailin cyclone event.

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

NASA Astrophysics Data System (ADS)

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

2017-05-01

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

Engineering the quantum anomalous Hall effect in graphene with uniaxial strains

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

Diniz, G. S., E-mail: ginetom@gmail.com; Guassi, M. R.; Qu, F.

2013-12-28

We theoretically investigate the manipulation of the quantum anomalous Hall effect (QAHE) in graphene by means of the uniaxial strain. The values of Chern number and Hall conductance demonstrate that the strained graphene in presence of Rashba spin-orbit coupling and exchange field, for vanishing intrinsic spin-orbit coupling, possesses non-trivial topological phase, which is robust against the direction and modulus of the strain. Besides, we also find that the interplay between Rashba and intrinsic spin-orbit couplings results in a topological phase transition in the strained graphene. Remarkably, as the strain strength is increased beyond approximately 7%, the critical parameters of themore » exchange field for triggering the quantum anomalous Hall phase transition show distinct behaviors—decrease (increase) for strains along zigzag (armchair) direction. Our findings open up a new platform for manipulation of the QAHE by an experimentally accessible strain deformation of the graphene structure, with promising application on novel quantum electronic devices with high efficiency.« less

The influence of ligand field effects on the magnetic exchange of high-spin Co(II)-semiquinonate complexes.

PubMed

Bencini, Alessandro; Beni, Alessandra; Costantino, Ferdinando; Dei, Andrea; Gatteschi, Dante; Sorace, Lorenzo

2006-02-07

[Co(Me(4)cyclam)(tropolonate)](PF(6)) was synthesised and structurally characterised. Its electronic and W-band EPR spectra have been analysed by means of the angular overlap calculation of the Spin Hamiltonian parameters that provided also a satisfactory reproduction of the temperature dependence of the magnetic susceptibility. The present results can be interpreted assuming a pseudo-octahedral character for the Co(II) center. This prompted us to reconsider the model formerly used for the analysis of the magnetic coupling between hs-Co(II) and the paramagnetic o-semiquinonate ligand in the corresponding derivatives [Co(Me(4)cyclam)(PhenSQ)](PF(6)) and [Co(Me(4)cyclam)(DTBSQ)](PF(6)). These results indicate that the effect of the magnetic coupling is active only below 50 K and that a more refined model of exchange coupling between Co(II) and semiquinonato ligands is needed to quantitatively analyze the magnetic behaviour of this class of systems.

Exchange coupling in permalloy/BiFeO3 heterostructures

NASA Astrophysics Data System (ADS)

Heron, John; Wang, Chen; Carlton, David; Nowakowski, Mark; Gajek, Martin; Awschalom, David; Bokor, Jeff; Ralph, Dan; Ramesh, R.

2010-03-01

BiFeO3 is a ferroelectric and antiferromagnetic multiferroic with the ferroelectric and antiferromagnetic order parameters coupled at room temperature. This coupling results in the reorientation of the ferroelectric and magnetic domains as applied voltages switch the electric polarization. Previous studies using ferromagnet/BiFeO3 heterostructures have shown that the anisotropy of the ferromagnetic layer can be tuned by the ferroelectric domain structure of the BiFeO3 film [1, 2]. The physical mechanism driving this exchange bias with BiFeO3 is still under investigation. We use patterned permalloy structures, with varying aspect ratios, on BiFeO3 thin films to investigate the physics of this interaction. The results of our studies using MFM, PEEM, and MOKE to understand this mechanism as a means to electric field control of magnetic structures will be presented. [4pt] [1] H. Bea et al., Physical Review Letters 100, 017204 (2008).[0pt] [2] L.W. Martin et al., Nanoletters 8, 2050 (2008).

Visible and near infrared spectroscopy coupled to random forest to quantify some soil quality parameters

NASA Astrophysics Data System (ADS)

de Santana, Felipe Bachion; de Souza, André Marcelo; Poppi, Ronei Jesus

2018-02-01

This study evaluates the use of visible and near infrared spectroscopy (Vis-NIRS) combined with multivariate regression based on random forest to quantify some quality soil parameters. The parameters analyzed were soil cation exchange capacity (CEC), sum of exchange bases (SB), organic matter (OM), clay and sand present in the soils of several regions of Brazil. Current methods for evaluating these parameters are laborious, timely and require various wet analytical methods that are not adequate for use in precision agriculture, where faster and automatic responses are required. The random forest regression models were statistically better than PLS regression models for CEC, OM, clay and sand, demonstrating resistance to overfitting, attenuating the effect of outlier samples and indicating the most important variables for the model. The methodology demonstrates the potential of the Vis-NIR as an alternative for determination of CEC, SB, OM, sand and clay, making possible to develop a fast and automatic analytical procedure.

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

DOE PAGES

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

2016-10-05

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

Spin- and valley-dependent electronic band structure and electronic heat capacity of ferromagnetic silicene in the presence of strain, exchange field and Rashba spin-orbit coupling

NASA Astrophysics Data System (ADS)

Hoi, Bui Dinh; Yarmohammadi, Mohsen; Kazzaz, Houshang Araghi

2017-10-01

We studied how the strain, induced exchange field and extrinsic Rashba spin-orbit coupling (RSOC) enhance the electronic band structure (EBS) and electronic heat capacity (EHC) of ferromagnetic silicene in presence of external electric field (EF) by using the Kane-Mele Hamiltonian, Dirac cone approximation and the Green's function approach. Particular attention is paid to investigate the EHC of spin-up and spin-down bands at Dirac K and K‧ points. We have varied the EF, strain, exchange field and RSOC to tune the energy of inter-band transitions and consequently EHC, leading to very promising features for future applications. Evaluation of EF exhibits three phases: Topological insulator (TI), valley-spin polarized metal (VSPM) and band insulator (BI) at given aforementioned parameters. As a new finding, we have found a quantum anomalous Hall phase in BI regime at strong RSOCs. Interestingly, the effective mass of carriers changes with strain, resulting in EHC behaviors. Here, exchange field has the same behavior with EF. Finally, we have confirmed the reported and expected symmetry results for both Dirac points and spins with the study of valley-dependent EHC.

Waste heat recovery system for recapturing energy after engine aftertreatment systems

DOEpatents

Ernst, Timothy C.; Nelson, Christopher R.

2014-06-17

The disclosure provides a waste heat recovery (WHR) system including a Rankine cycle (RC) subsystem for converting heat of exhaust gas from an internal combustion engine, and an internal combustion engine including the same. The WHR system includes an exhaust gas heat exchanger that is fluidly coupled downstream of an exhaust aftertreatment system and is adapted to transfer heat from the exhaust gas to a working fluid of the RC subsystem. An energy conversion device is fluidly coupled to the exhaust gas heat exchanger and is adapted to receive the vaporized working fluid and convert the energy of the transferred heat. The WHR system includes a control module adapted to control at least one parameter of the RC subsystem based on a detected aftertreatment event of a predetermined thermal management strategy of the aftertreatment system.

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

PubMed

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

2002-08-01

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

Unravelling the tunable exchange bias-like effect in magnetostatically-coupled two dimensional hybrid (hard/soft) composites

NASA Astrophysics Data System (ADS)

Hierro-Rodriguez, A.; Teixeira, J. M.; Rodriguez-Rodriguez, G.; Rubio, H.; Vélez, M.; Álvarez-Prado, L. M.; Martín, J. I.; Alameda, J. M.

2015-06-01

Hybrid 2D hard-soft composites have been fabricated by combining soft (Co73Si27) and hard (NdCo5) magnetic materials with in-plane and out-of-plane magnetic anisotropies, respectively. They have been microstructured in a square lattice of CoSi anti-dots with NdCo dots within the holes. The magnetic properties of the dots allow us to introduce a magnetostatic stray field that can be controlled in direction and sense by their last saturating magnetic field. The magnetostatic interactions between dot and anti-dot layers induce a completely tunable exchange bias-like shift in the system’s hysteresis loops. Two different regimes for this shift are present depending on the lattice parameter of the microstructures. For large parameters, dipolar magnetostatic decay is observed, while for the smaller one, the interaction between the adjacent anti-dot’s characteristic closure domain structures enhances the exchange bias-like effect as clarified by micromagnetic simulations.

Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex.

PubMed

Roemelt, Michael; Krewald, Vera; Pantazis, Dimitrios A

2018-01-09

The accurate description of magnetic level energetics in oligonuclear exchange-coupled transition-metal complexes remains a formidable challenge for quantum chemistry. The density matrix renormalization group (DMRG) brings such systems for the first time easily within reach of multireference wave function methods by enabling the use of unprecedentedly large active spaces. But does this guarantee systematic improvement in predictive ability and, if so, under which conditions? We identify operational parameters in the use of DMRG using as a test system an experimentally characterized mixed-valence bis-μ-oxo/μ-acetato Mn(III,IV) dimer, a model for the oxygen-evolving complex of photosystem II. A complete active space of all metal 3d and bridge 2p orbitals proved to be the smallest meaningful starting point; this is readily accessible with DMRG and greatly improves on the unrealistic metal-only configuration interaction or complete active space self-consistent field (CASSCF) values. Orbital optimization is critical for stabilizing the antiferromagnetic state, while a state-averaged approach over all spin states involved is required to avoid artificial deviations from isotropic behavior that are associated with state-specific calculations. Selective inclusion of localized orbital subspaces enables probing the relative contributions of different ligands and distinct superexchange pathways. Overall, however, full-valence DMRG-CASSCF calculations fall short of providing a quantitative description of the exchange coupling owing to insufficient recovery of dynamic correlation. Quantitatively accurate results can be achieved through a DMRG implementation of second order N-electron valence perturbation theory (NEVPT2) in conjunction with a full-valence metal and ligand active space. Perspectives for future applications of DMRG-CASSCF/NEVPT2 to exchange coupling in oligonuclear clusters are discussed.

SNR improvement by variation of recording and media parameters for a HAMR exchange coupled composite media

NASA Astrophysics Data System (ADS)

Natekar, N. A.; Liu, Zengyuan; Hernandez, Stephanie; Victora, R. H.

2018-05-01

An exchange coupled composite media structure proposed previously seems to address both the issue of Tc variation in FePt as well as poor SNR/User Density during the HAMR process. Here we examine a thinner 3-6 nm structure that is likely easier to fabricate than the previous 13.5 nm thick structure. We find that increasing the damping within the write (superparamagnetic) layer and introducing intergranular exchange within the grains in the write layer are both successful approaches to improve the recorded SNR. Ensemble waveform analysis that allows the breakdown of the total SNR into transition SNR (due to AC noise) and remanence SNR (due to DC noise) helps identify the leading causes for this SNR improvement. Further studies indicate that varying the peak heat spot temperature in the HAMR write process is also a successful approach for improving the recorded SNR. This lends credence to the idea that a thinner composite media may still be used successfully to realize significant enhancements of SNR and the corresponding user density.

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

NASA Astrophysics Data System (ADS)

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

2017-07-01

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

Fully-Coupled Dynamical Jitter Modeling of Momentum Exchange Devices

NASA Astrophysics Data System (ADS)

Alcorn, John

A primary source of spacecraft jitter is due to mass imbalances within momentum exchange devices (MEDs) used for fine pointing, such as reaction wheels (RWs) and variable-speed control moment gyroscopes (VSCMGs). Although these effects are often characterized through experimentation in order to validate pointing stability requirements, it is of interest to include jitter in a computer simulation of the spacecraft in the early stages of spacecraft development. An estimate of jitter amplitude may be found by modeling MED imbalance torques as external disturbance forces and torques on the spacecraft. In this case, MED mass imbalances are lumped into static and dynamic imbalance parameters, allowing jitter force and torque to be simply proportional to wheel speed squared. A physically realistic dynamic model may be obtained by defining mass imbalances in terms of a wheel center of mass location and inertia tensor. The fully-coupled dynamic model allows for momentum and energy validation of the system. This is often critical when modeling additional complex dynamical behavior such as flexible dynamics and fuel slosh. Furthermore, it is necessary to use the fully-coupled model in instances where the relative mass properties of the spacecraft with respect to the RWs cause the simplified jitter model to be inaccurate. This thesis presents a generalized approach to MED imbalance modeling of a rigid spacecraft hub with N RWs or VSCMGs. A discussion is included to convert from manufacturer specifications of RW imbalances to the parameters introduced within each model. Implementations of the fully-coupled RW and VSCMG models derived within this thesis are released open-source as part of the Basilisk astrodynamics software.

Effect of adatom deposition on surface magnetism and exchange coupling parameter in (0001) SmCo{sub 5} slabs

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

Selva Chandrasekaran, S.; Murugan, P., E-mail: murugan@cecri.res.in; Saravanan, P.

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 formore » Mn, Fe, Co, Ni, and Cu deposited surfaces and this improvement results in the increase in T{sub c} of SmCo{sub 5} slab.« less

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

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

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

NASA Astrophysics Data System (ADS)

Yang, Xiaohua; Hu, Haiquan; Chen, Zhida

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

Influence of pressure and volume on superconductivity in Mg1-xAlxB2 and Mg(B1-yCy)2

NASA Astrophysics Data System (ADS)

Sharma, Roopam; Singh, Namita; Khenata, R.; Varshney, Dinesh

2018-05-01

A quantitative analysis of observed parameters is studied that influences superconducting state in Al (C) doped MgB2. The three square well model with three interactions namely, the Coulomb the electron-phonon and the electron- charge fluctuations is based on indirect-exchange Cooper pairing of electrons (quasiparticles) via adhoc attractive charge fluctuations apart from phonons. The relevant energy gap expressions are solved. The indirect-exchange formalism provides a unique set of electronic parameters [electron-phonon (λσσph), electron-charge fluctuations (λσσpl), electron-electron (μσσ) and Coulomb screening parameter (μσσ*)] which, in particular, reproduce the dependence of Tc on Al (C) doping concentration and pressure P. Also, the variation in slope dTc/dP with increased Al (C) substitution (0 ≤ x ≤ 0.5)(0 ≤ y ≤ 0.125) is studied. Moreover, variation of dlnTc/dV Å-3 as a function of electron-phonon coupling strength and as a function of Coulomb screening parameter is studied.

Competing interactions in ferromagnetic/antiferromagnetic perovskite superlattices

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

Takamura, Y.; Biegalski, M.B.; Christen, H.M.

2009-10-22

Soft x-ray magnetic dichroism, magnetization, and magnetotransport measurements demonstrate that the competition between different magnetic interactions (exchange coupling, electronic reconstruction, and long-range interactions) in La{sub 0.7}Sr{sub 0.3}FeO{sub 3}(LSFO)/La{sub 0.7}Sr{sub 0.3}MnO{sub 3}(LSMO) perovskite oxide superlattices leads to unexpected functional properties. The antiferromagnetic order parameter in LSFO and ferromagnetic order parameter in LSMO show a dissimilar dependence on sublayer thickness and temperature, illustrating the high degree of tunability in these artificially layered materials.

Exchange interactions of CaMnO3 in the bulk and at the surface

NASA Astrophysics Data System (ADS)

Keshavarz, S.; Kvashnin, Y. O.; Rodrigues, D. C. M.; Pereiro, M.; Di Marco, I.; Autieri, C.; Nordström, L.; Solovyev, I. V.; Sanyal, B.; Eriksson, O.

2017-03-01

We present electronic and magnetic properties of CaMnO3 (CMO) as obtained from ab initio calculations. We identify the preferable magnetic order by means of density functional theory plus Hubbard U calculations and extract the effective exchange parameters (Ji j's) using the magnetic force theorem. We find that the effects of geometrical relaxation at the surface as well as the change of crystal field are very strong and are able to influence the lower-energy magnetic configuration. In particular, our analysis reveals that the exchange interaction between the Mn atoms belonging to the surface and the subsurface layers is very sensitive to the structural changes. An earlier study [A. Filippetti and W. E. Pickett, Phys. Rev. Lett. 83, 4184 (1999), 10.1103/PhysRevLett.83.4184] suggested that this coupling is ferromagnetic and gives rise to the spin-flip (SF) process on the surface of CMO. In our work, we confirm their finding for an unrelaxed geometry, but once the structural relaxations are taken into account, this exchange coupling changes its sign. Thus, we suggest that the surface of CMO should have the same G -type antiferromagnetic order as in the bulk. Finally, we show that the suggested SF can be induced in the system by introducing an excess of electrons.

Exchange Bias in Layered GdBaCo2O5.5 Cobaltite

NASA Astrophysics Data System (ADS)

Solin, N. I.; Naumov, S. V.; Telegin, S. V.; Korolev, A. V.

2017-12-01

It is established that excess oxygen content δ influences the exchange bias (EB) in layered GdBa-Co2O5 + δ cobaltite. The EB effect arises in p-type (δ > 0.5) cobaltite and disappears in n-type (δ < 0.5) cobaltite. The main parameters of EB in GdBaCo2O5.52(2) polycrystals are determined, including the field and temperature dependences of EB field H EB , blocking temperature T B , exchange coupling energy J i of antiferromagnet-ferromagnet (AFM-FM) interface, and dimensions of FM clusters. The training effect inherent in systems with EB has been studied. The results are explained in terms of exchange interaction between the FM and AFM phases. It is assumed that the EB originates from the coexistence of Co3+ and Co4+ ions that leads to the formation of monodomain FM clusters in the AFM matrix of cobaltite.

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

NASA Astrophysics Data System (ADS)

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

2017-07-01

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

Bipolarons in one-dimensional extended Peierls-Hubbard models

NASA Astrophysics Data System (ADS)

Sous, John; Chakraborty, Monodeep; Krems, Roman; Berciu, Mona

2017-04-01

We study two particles in an infinite chain and coupled to phonons by interactions that modulate their hopping as described by the Peierls/Su-Schrieffer-Heeger (SSH) model. In the case of hard-core bare particles, we show that exchange of phonons generates effective nearest-neighbor repulsion between particles and also gives rise to interactions that move the pair as a whole. The two-polaron phase diagram exhibits two sharp transitions, leading to light dimers at strong coupling and the flattening of the dimer dispersion at some critical values of the parameters. This dimer (quasi)self-trapping occurs at coupling strengths where single polarons are mobile. On the other hand, in the case of soft-core particles/ spinfull fermions, we show that phonon-mediated interactions are attractive and result in strongly bound and mobile bipolarons in a wide region of parameter space. This illustrates that, depending on the strength of the phonon-mediated interactions and statistics of bare particles, the coupling to phonons may completely suppress or strongly enhance quantum transport of correlated particles. This work was supported by NSERC of Canada and the Stewart Blusson Quantum Matter Institute.

Magnetic exchange coupling through superconductors: A trilayer study

NASA Astrophysics Data System (ADS)

Sá de Melo, C. A.

2000-11-01

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

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

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

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

Coexistence of ferromagnetism and superconductivity in iron based pnictides: a time resolved magnetooptical study.

PubMed

Pogrebna, A; Mertelj, T; Vujičić, N; Cao, G; Xu, Z A; Mihailovic, D

2015-01-13

Ferromagnetism and superconductivity are antagonistic phenomena. Their coexistence implies either a modulated ferromagnetic order parameter on a lengthscale shorter than the superconducting coherence length or a weak exchange coupling between the itinerant superconducting electrons and the localized ordered spins. In some iron based pnictide superconductors the coexistence of ferromagnetism and superconductivity has been clearly demonstrated. The nature of the coexistence, however, remains elusive since no clear understanding of the spin structure in the superconducting state has been reached and the reports on the coupling strength are controversial. We show, by a direct optical pump-probe experiment, that the coupling is weak, since the transfer of the excess energy from the itinerant electrons to ordered localized spins is much slower than the electron-phonon relaxation, implying the coexistence without the short-lengthscale ferromagnetic order parameter modulation. Remarkably, the polarization analysis of the coherently excited spin wave response points towards a simple ferromagnetic ordering of spins with two distinct types of ferromagnetic domains.

Charge exchange avalanche at the cometopause

NASA Astrophysics Data System (ADS)

Gombosi, T. I.

1987-11-01

A sharp transition from a solar wind proton dominated flow to a plasma population primarily consisting of relatively cold cometary heavy ions has been observed at a cometocentric distance of about 160,000 km by the VEGA and GIOTTO missions. This boundary (the cometopause) was thought to be related to charge transfer processes, but its location and thickness are inconsistent with conventionally estimated ion - neutral coupling boundaries. In this paper a two-fluid model is used to investigate the major physical processes at the cometopause. By adopting observed comet Halley parameters the model is able to reproduce the location and the thickness of this charge exchange boundary.

Thermoacoustic refrigerators and engines comprising cascading stirling thermodynamic units

DOEpatents

Backhaus, Scott; Swift, Greg

2013-06-25

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

Minimally flavored colored scalar in and the mass matrices constraints

NASA Astrophysics Data System (ADS)

Doršner, Ilja; Fajfer, Svjetlana; Košnik, Nejc; Nišandžić, Ivan

2013-11-01

The presence of a colored scalar that is a weak doublet with fractional electric charges of | Q| = 2 /3 and | Q| = 5 /3 with mass below 1 TeV can provide an explanation of the observed branching ratios in decays. The required combination of scalar and tensor operators in the effective Hamiltonian for is generated through the t-channel exchange. We focus on a scenario with a minimal set of Yukawa couplings that can address a semitauonic puzzle and show that its resolution puts a nontrivial bound on the product of the scalar couplings to and . We also derive additional constraints posed by , muon magnetic moment, lepton flavor violating decays μ → eγ, τ → μγ, τ → eγ, and τ electric dipole moment. The minimal set of Yukawa couplings is not only compatible with the mass generation in an SU(5) unification framework, a natural environment for colored scalars, but specifies all matter mixing parameters except for one angle in the up-type quark sector. We accordingly spell out predictions for the proton decay signatures through gauge boson exchange and show that p → π0 e + is suppressed with respect to and even p → K 0 e + in some parts of available parameter space. Impact of the colored scalar embedding in 45-dimensional representation of SU(5) on low-energy phenomenology is also presented. Finally, we make predictions for rare top and charm decays where presence of this scalar can be tested independently.

Exchange Stiffness in Thin-Film Cobalt Alloys

NASA Astrophysics Data System (ADS)

Eyrich, Charles

The exchange stiffness, Aex, is one of the key parameters controlling magnetization reversal in magnetic materials but is very difficult to measure, especially in thin films. We developed a new technique for measuring the exchange stiffness of a magnetic material based on the formation of a spin spiral within two antiferromagnetically coupled ferromagnetic films [1]. Using this method, I was able to measure the exchange stiffness of thin film Co alloyed with Cr, Fe, Ni, Pd, Pt and Ru. The results of this work showed that the rate at which a substituent element reduces the exchange stiffness is not directly related to its effect on the magnetization of the alloy. These measured trends have been understood by combining measurements of element specific magnetic moments obtained using X-ray magnetic circular dichroism (XMCD) and material specific modeling based on density functional theory (DFT) within the local density approximation (LDA). The experimental results also hint at significant reduction of the exchange stiffness at the interface that can account for the difference between our results and those obtained on bulk materials.

Electrochemical behaviour of vanadium(V)/vanadium(IV) redox couple at graphite electrodes

NASA Astrophysics Data System (ADS)

Zhong, S.; Skyllas-Kazacos, M.

The electrochemical behaviour of the V(V)/V(IV) couple has been studied at a graphite disc electrode in sulfuric acid using both cyclic and rotating-disc voltammetry. The results from the latter technique have revealed that the cathodic and anodic characteristics of this redox couple are quite different. The diffusion coefficient for V(IV), 2.14×10-6 cm2 s-1, is independent of the vanadium concentration. For V(IV) oxidation, the electrode kinetic parameters i0 and α have values of 2.47×10-4 A cm-2 and 0.71, respectively. The exchange current density, i0, for the V(V)/V(IV) reaction has been obtained at both graphite felt and reticulated vitreous carbon electrodes.

Sensitivity of boundary layer variables to PBL schemes over the central Tibetan Plateau

NASA Astrophysics Data System (ADS)

Xu, L.; Liu, H.; Wang, L.; Du, Q.; Liu, Y.

2017-12-01

Planetary Boundary Layer (PBL) parameterization schemes play critical role in numerical weather prediction and research. They describe physical processes associated with the momentum, heat and humidity exchange between land surface and atmosphere. In this study, two non-local (YSU and ACM2) and two local (MYJ and BouLac) planetary boundary layer parameterization schemes in the Weather Research and Forecasting (WRF) model have been tested over the central Tibetan Plateau regarding of their capability to model boundary layer parameters relevant for surface energy exchange. The model performance has been evaluated against measurements from the Third Tibetan Plateau atmospheric scientific experiment (TIPEX-III). Simulated meteorological parameters and turbulence fluxes have been compared with observations through standard statistical measures. Model results show acceptable behavior, but no particular scheme produces best performance for all locations and parameters. All PBL schemes underestimate near surface air temperatures over the Tibetan Plateau. By investigating the surface energy budget components, the results suggest that downward longwave radiation and sensible heat flux are the main factors causing the lower near surface temperature. Because the downward longwave radiation and sensible heat flux are respectively affected by atmosphere moisture and land-atmosphere coupling, improvements in water vapor distribution and land-atmosphere energy exchange is meaningful for better presentation of PBL physical processes over the central Tibetan Plateau.

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

NASA Astrophysics Data System (ADS)

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

1995-02-01

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

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

ERIC Educational Resources Information Center

Talbert, Joan E.

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

Layer and doping tunable ferromagnetic order in two-dimensional Cr S2 layers

NASA Astrophysics Data System (ADS)

Wang, Cong; Zhou, Xieyu; Pan, Yuhao; Qiao, Jingsi; Kong, Xianghua; Kaun, Chao-Cheng; Ji, Wei

2018-06-01

Interlayer coupling is of vital importance for manipulating physical properties, e.g., electronic band gap, in two-dimensional materials. However, tuning magnetic properties in these materials is yet to be addressed. Here, we found the in-plane magnetic orders of Cr S2 mono and few layers are tunable between striped antiferromagnetic (sAFM) and ferromagnetic (FM) orders by manipulating charge transfer between Cr t2 g and eg orbitals. Such charge transfer is realizable through interlayer coupling, direct charge doping, or substituting S with Cl atoms. In particular, the transferred charge effectively reduces a portion of Cr4 + to Cr3 +, which, together with delocalized S p orbitals and their resulting direct S-S interlayer hopping, enhances the double-exchange mechanism favoring the FM rather than sAFM order. An exceptional interlayer spin-exchange parameter was revealed over -10 meV , an order of magnitude stronger than available results of interlayer magnetic coupling. It addition, the charge doping could tune Cr S2 between p - and n -doped magnetic semiconductors. Given these results, several prototype devices were proposed for manipulating magnetic orders using external electric fields or mechanical motion. These results manifest the role of interlayer coupling in modifying magnetic properties of layered materials and shed considerable light on manipulating magnetism in these materials.

Magnetic exchange coupling through superconductors : a trilayer study.

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

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

1997-09-08

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

Oscillations in exchange coupling across a nonmagnetic metallic layer

NASA Astrophysics Data System (ADS)

Edwards, D. M.; Mathon, J.

1991-02-01

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

Quantitative analysis of dinuclear manganese(II) EPR spectra

NASA Astrophysics Data System (ADS)

Golombek, Adina P.; Hendrich, Michael P.

2003-11-01

A quantitative method for the analysis of EPR spectra from dinuclear Mn(II) complexes is presented. The complex [(Me 3TACN) 2Mn(II) 2(μ-OAc) 3]BPh 4 ( 1) (Me 3TACN= N, N', N''-trimethyl-1,4,7-triazacyclononane; OAc=acetate 1-; BPh 4=tetraphenylborate 1-) was studied with EPR spectroscopy at X- and Q-band frequencies, for both perpendicular and parallel polarizations of the microwave field, and with variable temperature (2-50 K). Complex 1 is an antiferromagnetically coupled dimer which shows signals from all excited spin manifolds, S=1 to 5. The spectra were simulated with diagonalization of the full spin Hamiltonian which includes the Zeeman and zero-field splittings of the individual manganese sites within the dimer, the exchange and dipolar coupling between the two manganese sites of the dimer, and the nuclear hyperfine coupling for each manganese ion. All possible transitions for all spin manifolds were simulated, with the intensities determined from the calculated probability of each transition. In addition, the non-uniform broadening of all resonances was quantitatively predicted using a lineshape model based on D- and r-strain. As the temperature is increased from 2 K, an 11-line hyperfine pattern characteristic of dinuclear Mn(II) is first observed from the S=3 manifold. D- and r-strain are the dominate broadening effects that determine where the hyperfine pattern will be resolved. A single unique parameter set was found to simulate all spectra arising for all temperatures, microwave frequencies, and microwave modes. The simulations are quantitative, allowing for the first time the determination of species concentrations directly from EPR spectra. Thus, this work describes the first method for the quantitative characterization of EPR spectra of dinuclear manganese centers in model complexes and proteins. The exchange coupling parameter J for complex 1 was determined ( J=-1.5±0.3 cm-1; H ex=-2J S1· S2) and found to be in agreement with a previous determination from magnetization. The phenomenon of exchange striction was found to be insignificant for 1.

Inverse modeling of rainfall infiltration with a dual permeability approach using different matrix-fracture coupling variants.

NASA Astrophysics Data System (ADS)

Blöcher, Johanna; Kuraz, Michal

2017-04-01

In this contribution we propose implementations of the dual permeability model with different inter-domain exchange descriptions and metaheuristic optimization algorithms for parameter identification and mesh optimization. We compare variants of the coupling term with different numbers of parameters to test if a reduction of parameters is feasible. This can reduce parameter uncertainty in inverse modeling, but also allow for different conceptual models of the domain and matrix coupling. The different variants of the dual permeability model are implemented in the open-source objective library DRUtES written in FORTRAN 2003/2008 in 1D and 2D. For parameter identification we use adaptations of the particle swarm optimization (PSO) and Teaching-learning-based optimization (TLBO), which are population-based metaheuristics with different learning strategies. These are high-level stochastic-based search algorithms that don't require gradient information or a convex search space. Despite increasing computing power and parallel processing, an overly fine mesh is not feasible for parameter identification. This creates the need to find a mesh that optimizes both accuracy and simulation time. We use a bi-objective PSO algorithm to generate a Pareto front of optimal meshes to account for both objectives. The dual permeability model and the optimization algorithms were tested on virtual data and field TDR sensor readings. The TDR sensor readings showed a very steep increase during rapid rainfall events and a subsequent steep decrease. This was theorized to be an effect of artificial macroporous envelopes surrounding TDR sensors creating an anomalous region with distinct local soil hydraulic properties. One of our objectives is to test how well the dual permeability model can describe this infiltration behavior and what coupling term would be most suitable.

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

PubMed

Baruth, A; Adenwalla, S

2011-09-21

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

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

ERIC Educational Resources Information Center

Markman, Howard J.

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

Solute transport with equilibrium aqueous complexation and either sorption or ion exchange: Simulation methodology and applications

USGS Publications Warehouse

Lewis, F.M.; Voss, C.I.; Rubin, J.

1987-01-01

Methodologies that account for specific types of chemical reactions in the simulation of solute transport can be developed so they are compatible with solution algorithms employed in existing transport codes. This enables the simulation of reactive transport in complex multidimensional flow regimes, and provides a means for existing codes to account for some of the fundamental chemical processes that occur among transported solutes. Two equilibrium-controlled reaction systems demonstrate a methodology for accommodating chemical interaction into models of solute transport. One system involves the sorption of a given chemical species, as well as two aqueous complexations in which the sorbing species is a participant. The other reaction set involves binary ion exchange coupled with aqueous complexation involving one of the exchanging species. The methodology accommodates these reaction systems through the addition of nonlinear terms to the transport equations for the sorbing species. Example simulation results show (1) the effect equilibrium chemical parameters have on the spatial distributions of concentration for complexing solutes; (2) that an interrelationship exists between mechanical dispersion and the various reaction processes; (3) that dispersive parameters of the porous media cannot be determined from reactive concentration distributions unless the reaction is accounted for or the influence of the reaction is negligible; (4) how the concentration of a chemical species may be significantly affected by its participation in an aqueous complex with a second species which also sorbs; and (5) that these coupled chemical processes influencing reactive transport can be demonstrated in two-dimensional flow regimes. ?? 1987.

An innovative computationally efficient hydromechanical coupling approach for fault reactivation in geological subsurface utilization

NASA Astrophysics Data System (ADS)

Adams, M.; Kempka, T.; Chabab, E.; Ziegler, M.

2018-02-01

Estimating the efficiency and sustainability of geological subsurface utilization, i.e., Carbon Capture and Storage (CCS) requires an integrated risk assessment approach, considering the occurring coupled processes, beside others, the potential reactivation of existing faults. In this context, hydraulic and mechanical parameter uncertainties as well as different injection rates have to be considered and quantified to elaborate reliable environmental impact assessments. Consequently, the required sensitivity analyses consume significant computational time due to the high number of realizations that have to be carried out. Due to the high computational costs of two-way coupled simulations in large-scale 3D multiphase fluid flow systems, these are not applicable for the purpose of uncertainty and risk assessments. Hence, an innovative semi-analytical hydromechanical coupling approach for hydraulic fault reactivation will be introduced. This approach determines the void ratio evolution in representative fault elements using one preliminary base simulation, considering one model geometry and one set of hydromechanical parameters. The void ratio development is then approximated and related to one reference pressure at the base of the fault. The parametrization of the resulting functions is then directly implemented into a multiphase fluid flow simulator to carry out the semi-analytical coupling for the simulation of hydromechanical processes. Hereby, the iterative parameter exchange between the multiphase and mechanical simulators is omitted, since the update of porosity and permeability is controlled by one reference pore pressure at the fault base. The suggested procedure is capable to reduce the computational time required by coupled hydromechanical simulations of a multitude of injection rates by a factor of up to 15.

On the additional information content of hyperspectral remote sensing data for estimating ecosystem carbon dioxde and energy exchange

NASA Astrophysics Data System (ADS)

Wohlfahrt, Georg; Hammerle, Albin; Tomelleri, Enrico

2015-04-01

Radiation reflected back from an ecosystem carries a spectral signature resulting from the interaction of radiation with the vegetation canopy and the underlying soil and thus allows drawing conclusions about the structure and functioning of an ecosystem. When this information is linked to a model of the leaf CO2 exchange, the ecosystem-scale CO2 exchange can be simulated. A well-known and very simplistic example for this approach is the light-use efficiency (LUE) model proposed by Monteith which links the flux of absorbed photosynthetically active radiation times a LUE parameter, both of which may be estimated based on remote sensing data, to predict the ecosystem gross photosynthesis. Here we explore the ability of a more elaborate approach by using near-surface remote sensing of hyperspectral reflected radiation, eddy covariance CO2 and energy flux measurements and a coupled radiative transfer and soil-vegetation-atmosphere-transfer (SVAT) model. Our main objective is to understand to what degree the joint assimilation of hyperspectral reflected radiation and eddy covariance flux measurements into the model helps to better constrain model parameters. To this end we use the SCOPE model, a combination of the well-known PROSAIL model and a SVAT model, and the Bayesian inversion algorithm DREAM. In order to explicitly link reflectance in the visible light and the leaf CO2 exchange, a novel parameterisation of the maximum carboxylation capacity parameter (Vcmax) on the leaf a+b chlorophyll content parameter of PROSAIL is introduced. Results are discussed with respect to the additional information content the hyperspectral data yield for simulating canopy photosynthesis.

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

DOE PAGES

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

2015-04-28

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

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

NASA Astrophysics Data System (ADS)

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

2015-10-01

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

Thermodynamic model of a solid with RKKY interaction and magnetoelastic coupling

NASA Astrophysics Data System (ADS)

Balcerzak, T.; Szałowski, K.; Jaščur, M.

2018-04-01

Thermodynamic description of a model system with magnetoelastic coupling is presented. The elastic, vibrational, electronic and magnetic energy contributions are taken into account. The long-range RKKY interaction is considered together with the nearest-neighbour direct exchange. The generalized Gibbs potential and the set of equations of state are derived, from which all thermodynamic functions are self-consistently obtained. Thermodynamic properties are calculated numerically for FCC structure for arbitrary external pressure, magnetic field and temperature, and widely discussed. In particular, for some parameters of interaction potential and electron concentration corresponding to antiferromagnetic phase, the existence of negative thermal expansion coefficient is predicted.

A molecular orbital study of the energy spectrum, exchange interaction and gate crosstalk of a four-quantum-dot system

NASA Astrophysics Data System (ADS)

Yang, Xu-Chen; Wang, Xin

The manipulation of coupled quantum dot devices is crucial to scalable, fault-tolerant quantum computation. We present a theoretical study of a four-electron four-quantum-dot system based on molecular orbital methods, which depicts a pair of singlet-triplet (S-T) qubits. We find that while the two S-T qubits are coupled by the capacitive interaction when they are sufficiently far away, the admixture of wave functions undergoes a substantial change as the two S-T qubits get closer. We find that in certain parameter regime the exchange interaction may only be defined in the sense of an effective one when the computational basis states no longer dominate the eigenstates. We further discuss the gate crosstalk as a consequence of this wave function mixing. This work was supported by the Research Grants Council of the Hong Kong Special Administrative Region, China (No. CityU 21300116) and the National Natural Science Foundation of China (No. 11604277).

Improper magnetic ferroelectricity of nearly pure electronic nature in helicoidal spiral CaMn7O12

NASA Astrophysics Data System (ADS)

Lim, Jin Soo; Saldana-Greco, Diomedes; Rappe, Andrew M.

2018-01-01

Helicoidal magnetic order breaks inversion symmetry in quadruple perovskite CaMn7O12 , generating one of the largest spin-induced ferroelectric polarizations measured to date. Here, the microscopic origin of the polarization, including exchange interactions, coupling to the spin helicity, and charge density redistribution, is explored via first-principles calculations. The B -site Mn4 + (Mn3) spin adopts a noncentrosymmetric configuration, stabilized not only by spin-orbit coupling (SOC), but also by the fully anisotropic Hubbard J parameter in the absence of SOC, to break inversion symmetry and generate polarization. Berry phase computed polarization (Pelec=2169 μ C /m2 ) exhibits nearly pure electronic behavior, with negligible Mn displacements (≈0.7 m Å ). Orbital-resolved density of states shows that p -d orbital mixing is microscopically driven by nonrelativistic exchange striction within the commensurate ionic structure. Persistent electronic polarization induced by helical spin order in the nearly inversion-symmetric ionic crystal lattice suggests opportunities for ultrafast magnetoelectric response.

Exchange coupling in the complex magnetic multilayers

NASA Astrophysics Data System (ADS)

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

1996-06-01

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

New limits on coupled dark energy model after Planck 2015

NASA Astrophysics Data System (ADS)

Li, Hang; Yang, Weiqiang; Wu, Yabo; Jiang, Ying

2018-06-01

We used the Planck 2015 cosmic microwave background anisotropy, baryon acoustic oscillation, type-Ia supernovae, redshift-space distortions, and weak gravitational lensing to test the model parameter space of coupled dark energy. We assumed the constant and time-varying equation of state parameter for dark energy, and treated dark matter and dark energy as the fluids whose energy transfer was proportional to the combined term of the energy densities and equation of state, such as Q = 3 Hξ(1 +wx) ρx and Q = 3 Hξ [ 1 +w0 +w1(1 - a) ] ρx, the full space of equation of state could be measured when we considered the term (1 +wx) in the energy exchange. According to the joint observational constraint, the results showed that wx = - 1.006-0.027+0.047 and ξ = 0.098-0.098>+0.026 for coupled dark energy with a constant equation of state, w0 = -1.076-0.076+0.085, w1 = - 0.069-0.319+0.361, and ξ = 0.210-0.210+0.048 for a variable equation of state. We did not get any clear evidence for the coupling in the dark fluids at 1 σ region.

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

PubMed

Tanaka, Shigenori

2016-12-07

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

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

PubMed

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

2013-05-01

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

Time-dependent broken-symmetry density functional theory simulation of the optical response of entangled paramagnetic defects: Color centers in lithium fluoride

NASA Astrophysics Data System (ADS)

Janesko, Benjamin G.

2018-02-01

Parameter-free atomistic simulations of entangled solid-state paramagnetic defects may aid in the rational design of devices for quantum information science. This work applies time-dependent density functional theory (TDDFT) embedded-cluster simulations to a prototype entangled-defect system, namely two adjacent singlet-coupled F color centers in lithium fluoride. TDDFT calculations accurately reproduce the experimental visible absorption of both isolated and coupled F centers. The most accurate results are obtained by combining spin symmetry breaking to simulate strong correlation, a large fraction of exact (Hartree-Fock-like) exchange to minimize the defect electrons' self-interaction error, and a standard semilocal approximation for dynamical correlations between the defect electrons and the surrounding ionic lattice. These results motivate application of two-reference correlated ab initio approximations to the M-center, and application of TDDFT in parameter-free simulations of more complex entangled paramagnetic defect architectures.

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

NASA Astrophysics Data System (ADS)

Atanasov, M.; Daul, C. A.

2003-11-01

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

Analysis of Radiation-natural Convection Interactions in 1-g and low-g Environments using the Discrete Exchange Factor Method

NASA Technical Reports Server (NTRS)

Kassemi, M.; Naraghi, M. H. N.

1993-01-01

A new numerical method is presented for the analysis of combined natural convection and radiation heat transfer with applications in many engineering situations such as materials processing, combustion and fire research. Because of the recent interest in the low gravity environment of space, attention is devoted to both 1-g and low-g applications. The two-dimensional mathematical model is represented by a set of coupled nonlinear integro-partial differential equations. Radiative exchange is formulated using the Discrete Exchange Factor method (DEF). This method considers point to point exchange and provides accurate results over a wide range of radiation parameters. Numerical results show that radiation significantly influences the flow and heat transfer in both low-g and 1-g applications. In the low-g environment, convection is weak, and radiation can easily become the dominant heat transfer mode. It is also shown that volumetric heating by radiation gives rise to an intricate cell pattern in the top heated enclosure.

BASIMO - Borehole Heat Exchanger Array Simulation and Optimization Tool

NASA Astrophysics Data System (ADS)

Schulte, Daniel O.; Bastian, Welsch; Wolfram, Rühaak; Kristian, Bär; Ingo, Sass

2017-04-01

Arrays of borehole heat exchangers are an increasingly popular source for renewable energy. Furthermore, they can serve as borehole thermal energy storage (BTES) systems for seasonally fluctuating heat sources like solar thermal energy or district heating grids. The high temperature level of these heat sources prohibits the use of the shallow subsurface for environmental reasons. Therefore, deeper reservoirs have to be accessed instead. The increased depth of the systems results in high investment costs and has hindered the implementation of this technology until now. Therefore, research of medium deep BTES systems relies on numerical simulation models. Current simulation tools cannot - or only to some extent - describe key features like partly insulated boreholes unless they run fully discretized models of the borehole heat exchangers. However, fully discretized models often come at a high computational cost, especially for large arrays of borehole heat exchangers. We give an update on the development of BASIMO: a tool, which uses one dimensional thermal resistance and capacity models for the borehole heat exchangers coupled with a numerical finite element model for the subsurface heat transport in a dual-continuum approach. An unstructured tetrahedral mesh bypasses the limitations of structured grids for borehole path geometries, while the thermal resistance and capacity model is improved to account for borehole heat exchanger properties changing with depth. Thereby, partly insulated boreholes can be considered in the model. Furthermore, BASIMO can be used to improve the design of BTES systems: the tool allows for automated parameter variations and is readily coupled to other code like mathematical optimization algorithms. Optimization can be used to determine the required minimum system size or to increase the system performance.

Phonon-mediated repulsion, sharp transitions and (quasi)self-trapping in the extended Peierls-Hubbard model

NASA Astrophysics Data System (ADS)

Sous, John; Chakraborty, Monodeep; Krems, Roman; Berciu, Mona

We study two identical fermions, or two hard-core bosons, in an infinite chain and coupled to phonons by interactions that modulate their hopping as described by the Peierls/Su-Schrieffer- Heeger (SSH) model. We show that exchange of phonons generates effective nearest-neighbor repulsion between particles and also gives rise to interactions that move the pair as a whole. The two-polaron phase diagram exhibits two sharp transitions, leading to light dimers at strong coupling and the flattening of the dimer dispersion at some critical values of the parameters. This dimer (quasi)self-trapping occurs at coupling strengths where single polarons are mobile. This illustrates that, depending on the strength of the phonon-mediated interactions, the coupling to phonons may completely suppress or strongly enhance quantum transport of correlated particles. NSERC, Stewart Blusson Quantum Matter Institute.

Interlayer exchange coupling in complex magnetic multilayers

NASA Astrophysics Data System (ADS)

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

1998-07-01

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

Quantifying sampling noise and parametric uncertainty in atomistic-to-continuum simulations using surrogate models

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

Salloum, Maher N.; Sargsyan, Khachik; Jones, Reese E.

2015-08-11

We present a methodology to assess the predictive fidelity of multiscale simulations by incorporating uncertainty in the information exchanged between the components of an atomistic-to-continuum simulation. We account for both the uncertainty due to finite sampling in molecular dynamics (MD) simulations and the uncertainty in the physical parameters of the model. Using Bayesian inference, we represent the expensive atomistic component by a surrogate model that relates the long-term output of the atomistic simulation to its uncertain inputs. We then present algorithms to solve for the variables exchanged across the atomistic-continuum interface in terms of polynomial chaos expansions (PCEs). We alsomore » consider a simple Couette flow where velocities are exchanged between the atomistic and continuum components, while accounting for uncertainty in the atomistic model parameters and the continuum boundary conditions. Results show convergence of the coupling algorithm at a reasonable number of iterations. As a result, the uncertainty in the obtained variables significantly depends on the amount of data sampled from the MD simulations and on the width of the time averaging window used in the MD simulations.« less

Linking root hydraulic properties to carbon allocation patterns in annual plant

NASA Astrophysics Data System (ADS)

Hosseini, A.; Ewers, B. E.; Adjesiwor, A. T.; Kniss, A. R.

2017-12-01

Incorporation of root structure and function into biophysical models is an important tool to predict plant water and nutrient uptake from the soil, plant carbon (C) assimilation, partitioning and release to the soils. Most of the models describing root water uptake (RWU) are based on semi-empirical (i.e. built on physiological hypotheses, but still combined with empirical functions) approaches and hydraulic parameters involved are hardly available. Root conductance is essential to define the interaction between soil-to-root and canopy-to-atmosphere. Also root hydraulic limitations to water flow can impact gas exchange rates and plant biomass partitioning. In this study, sugar beet (B. vulgaris) seeds under two treatments, grass (Kentucky bluegrass) and no grass (control), were planted in 19 L plastic buckets in June 2016. Photosynthetic characteristics (e.g. gas exchange and chlorophyll fluorescence), leaf morphology and anatomy, root morphology and above and below ground biomass of the plants was monitored at 15, 30, 50, 70 and 90 days after planting (DAP). Further emphasis was placed on the limits to water flow by coupling of hydraulic conductance (k) whole root-system with water relation parameters and gas exchange rates in fully established plants.

Experimental characterization and modelization of ion exchange kinetics for a carboxylic resin in infinite solution volume conditions. Application to monovalent-trivalent cations exchange.

PubMed

Picart, Sébastien; Ramière, Isabelle; Mokhtari, Hamid; Jobelin, Isabelle

2010-09-02

This study is devoted to the characterization of ion exchange inside a microsphere of carboxylic resin. It aims at describing the kinetics of this exchange reaction which is known to be controlled by interdiffusion in the particle. The fractional attainment of equilibrium function of time depends on the concentration of the cations in the resin which can be modelized by the Nernst-Planck equation. A powerful approach for the numerical resolution of this equation is introduced in this paper. This modeling is based on the work of Helfferich but involves an implicit numerical scheme which reduces the computational cost. Knowing the diffusion coefficients of the cations in the resin and the radius of the spherical exchanger, the kinetics can be hence completely determined. When those diffusion parameters are missing, they can be deduced by fitting experimental data of fractional attainment of equilibrium. An efficient optimization tool coupled with the implicit resolution has been developed for this purpose. A monovalent/trivalent cation exchange had been experimentally characterized for a carboxylic resin. Diffusion coefficients and concentration profiles in the resin were then deduced through this new model.

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

DOE PAGES

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

2015-10-28

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

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

NASA Astrophysics Data System (ADS)

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

2017-07-01

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

Experimental determination of exchange constants in antiferromagnetic Mn2Au

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

The exchange interactions and the state of manganese atoms in the solid solutions in Bi{sub 3}NbO{sub 7} of cubic and tetragonal modifications

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

Chezhina, N.V., E-mail: chezhina@nc2490.spb.edu; Zhuk, N.A.; Korolev, D.A.

2016-01-15

The comparative analysis of magnetic behavior of manganese-containing solid solutions Bi{sub 3}Nb{sub 1−x}Mn{sub x}O{sub 7−δ} (x=0.01−0.10) of cubic and tetragonal modifications was performed. Based on the results of magnetic susceptibility studies paramagnetic manganese atoms in solid solutions of cubic and tetragonal modifications were found to be in the form of Mn(III), Mn(IV) monomers and exchange-coupled dimers of Mn(III)–O–Mn(III), Mn(IV)–O–Mn(IV), Mn(III)–O–Mn(IV). The exchange parameters and the distribution of monomers and dimers in solid solutions as a function of the content of paramagnetic atoms were calculated. - Graphical abstract: Structural transition of cubic to tetragonal Bi{sub 3}NbO{sub 7−δ}.

Determination of hyporheic travel time distributions and other parameters from concurrent conservative and reactive tracer tests by local-in-global optimization

NASA Astrophysics Data System (ADS)

Knapp, Julia L. A.; Cirpka, Olaf A.

2017-06-01

The complexity of hyporheic flow paths requires reach-scale models of solute transport in streams that are flexible in their representation of the hyporheic passage. We use a model that couples advective-dispersive in-stream transport to hyporheic exchange with a shape-free distribution of hyporheic travel times. The model also accounts for two-site sorption and transformation of reactive solutes. The coefficients of the model are determined by fitting concurrent stream-tracer tests of conservative (fluorescein) and reactive (resazurin/resorufin) compounds. The flexibility of the shape-free models give rise to multiple local minima of the objective function in parameter estimation, thus requiring global-search algorithms, which is hindered by the large number of parameter values to be estimated. We present a local-in-global optimization approach, in which we use a Markov-Chain Monte Carlo method as global-search method to estimate a set of in-stream and hyporheic parameters. Nested therein, we infer the shape-free distribution of hyporheic travel times by a local Gauss-Newton method. The overall approach is independent of the initial guess and provides the joint posterior distribution of all parameters. We apply the described local-in-global optimization method to recorded tracer breakthrough curves of three consecutive stream sections, and infer section-wise hydraulic parameter distributions to analyze how hyporheic exchange processes differ between the stream sections.

FAST TRACK COMMUNICATION: Interlayer exchange coupling across a ferroelectric barrier

NASA Astrophysics Data System (ADS)

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

2010-09-01

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

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

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

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

2015-08-15

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

Stabilization of magnetic skyrmions by RKKY interactions

NASA Astrophysics Data System (ADS)

Bezvershenko, Alla V.; Kolezhuk, Alexei K.; Ivanov, Boris A.

2018-02-01

We study the stabilization of an isolated magnetic skyrmion in a magnetic monolayer on a nonmagnetic conducting substrate via the Ruderman-Kittel-Kasuya-Yosida (RKKY) exchange interaction. Two different types of the substrate are considered, usual normal metal and single-layer graphene. While the full stability analysis for skyrmions in the presence of the RKKY coupling requires a separate effort that is outside the scope of this work, we are able to study the radial stability (stability of a skyrmion against collapse) using variational energy estimates obtained within first-order perturbation theory, with the unperturbed Hamiltonian describing the isotropic Heisenberg magnet, and the two perturbations being the RKKY exchange and the easy-axis anisotropy. We show that a proper treatment of the long-range nature of the RKKY interaction leads to a qualitatively different stabilization scenario compared to previous studies, where solitons were stabilized by the frustrated exchange coupling (leading to terms with the fourth power of the magnetization gradients) or by the Dzyaloshinskii-Moriya interaction (described by terms linear in the magnetization gradients). In the case of a metallic substrate, the skyrmion stabilization is possible under restrictive conditions on the Fermi surface parameters, while in the case of a graphene substrate the stabilization is naturally achieved in several geometries with a lattice-matching of graphene and magnetic layer.

New type of synchronization of oscillators with hard excitation

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

Kovaleva, M. A., E-mail: margo.kovaleva@gmail.com; Manevich, L. I., E-mail: manevichleonid3@gmail.com; Pilipchuk, V. N.

2013-08-15

It is shown that stable limiting cycles corresponding to nonlinear beats with complete energy exchange between oscillators can exist in a system of two weakly coupled active oscillators (generators). The oscillatory regime of this type, which implements a new type of synchronization in an active system, is an alternative to the well-studied synchronization in a regime close to a nonlinear normal mode. In this case, the ranges of dissipative parameters corresponding to different types of synchronization do not intersect. The analytic description of attractors revealed in analysis is based on the concept of limiting phase trajectories, which was developed earliermore » by one of the authors for conservative systems. A transition (in the parametric space) from the complete energy exchange between oscillators to predominant localization of energy in one of the oscillators can be naturally described using this concept. The localized normal mode is an attractor in the range of parameters in which neither the limiting phase trajectory nor any of the collective normal modes is an attractor.« less

A general way of analyzing EPR spectroscopy for a pair of magnetically equivalent lanthanide ions in crystal: A case study of BaY2F8:Yb3+ crystal

NASA Astrophysics Data System (ADS)

Liu, Honggang; Zheng, Wenchen

2018-01-01

Electron paramagnetic resonance (EPR) is an important tool to study the complex interactions (e.g., exchange and magnetic dipole-dipole interactions) for a pair of lanthanide (Ln) ions in crystals. How to analyze these EPR spectra and obtain the strength of each interaction is a challenge for experimentalists. In this work, a general way of calculating the EPR lines for two magnetically equivalent Ln ions is given by us to solve this problem. In order to explain their EPR spectra and obtain exchange interaction parameters Ji (i = x, y, z) between them, we deduce the analytic formulas for computing the angular dependent EPR lines for such Ln pairs under the condition of weak coupling (|Ji| ≪ hv, where v is the microwave frequency in the EPR experiment) and set up the spin-Hamiltonian energy matrix that should be diagonalized to obtain these lines if intermediate (|Ji| ˜ hv) and strong (|Ji| > hv) couplings are encountered. To verify our method, the experimental EPR spectra for the Yb3+ doped BaY2F8 crystal are considered by us and the EPR lines from the isolated Yb3+ ion and Yb3+-Yb3+ pair with distance R equal to 0.371 nm are identified clearly. Moreover, exchange interaction parameters (Jx ≈ -0.04 cm-1, Jy ≈ -0.24 cm-1, and Jz ≈ -0.1 cm-1) for such a pair are also determined by our calculations. This case study demonstrates that the theoretical method given in this work would be useful and could be applied to understand interactions between Ln ions in crystals.

Theoretical rate constants of super-exchange hole transfer and thermally induced hopping in DNA.

PubMed

Shimazaki, Tomomi; Asai, Yoshihiro; Yamashita, Koichi

2005-01-27

Recently, the electronic properties of DNA have been extensively studied, because its conductivity is important not only to the study of fundamental biological problems, but also in the development of molecular-sized electronics and biosensors. We have studied theoretically the reorganization energies, the activation energies, the electronic coupling matrix elements, and the rate constants of hole transfer in B-form double-helix DNA in water. To accommodate the effects of DNA nuclear motions, a subset of reaction coordinates for hole transfer was extracted from classical molecular dynamics (MD) trajectories of DNA in water and then used for ab initio quantum chemical calculations of electron coupling constants based on the generalized Mulliken-Hush model. A molecular mechanics (MM) method was used to determine the nuclear Franck-Condon factor. The rate constants for two types of mechanisms of hole transfer-the thermally induced hopping (TIH) and the super-exchange mechanisms-were determined based on Marcus theory. We found that the calculated matrix elements are strongly dependent on the conformations of the nucleobase pairs of hole-transferable DNA and extend over a wide range of values for the "rise" base-step parameter but cluster around a particular value for the "twist" parameter. The calculated activation energies are in good agreement with experimental results. Whereas the rate constant for the TIH mechanism is not dependent on the number of A-T nucleobase pairs that act as a bridge, the rate constant for the super-exchange process rapidly decreases when the length of the bridge increases. These characteristic trends in the calculated rate constants effectively reproduce those in the experimental data of Giese et al. [Nature 2001, 412, 318]. The calculated rate constants were also compared with the experimental results of Lewis et al. [Nature 2000, 406, 51].

Quantum Nonlinear Optics without Photons

NASA Astrophysics Data System (ADS)

Macrı, Vincenzo

Here we propose a physical process analogous to spontaneous parametric down-conversion, where one excited atom directly transfers its excitation to a couple of spatially separated atoms with probability approaching one. The interaction is mediated by the exchange of virtual rather than real photons. This nonlinear optical process is coherent and reversible, so that the couple of excited atoms can transfer back the excitation to the first one: the analogous for atoms of sum-frequency generation. The parameters used here correspond to experimentally-demonstrated values in circuit QED. This approach can be expanded to consider other nonlinear inter-atomic processes as the four-qubit mixing and is an attractive architecture for the realization of quantum devices on a chip.

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

NASA Astrophysics Data System (ADS)

Shim, Yun-Pil; Tahan, Charles

2018-04-01

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

45° sign switching of effective exchange bias due to competing anisotropies in fully epitaxial Co3FeN/MnN bilayers.

PubMed

Hajiri, T; Yoshida, T; Filianina, M; Jaiswal, S; Borie, B; Asano, H; Zabel, H; Kläui, M

2017-12-05

We report an unusual angular-dependent exchange bias effect in ferromagnet/antiferromagnet bilayers, where both ferromagnet and antiferromagnet are epitaxially grown. Numerical model calculations predict an approximately 45° period for the sign switching of the exchange-bias field, depending on the ratio between magnetocrystalline anisotropy and exchange-coupling constant. The switching of the sign is indicative of a competition between a fourfold magnetocrystalline anisotropy of the ferromagnet and a unidirectional anisotropy field of the exchange coupling. This predicted unusual angular-dependent exchange bias and its magnetization switching process are confirmed by measurements on fully epitaxial Co 3 FeN/MnN bilayers by longitudinal and transverse magneto-optic Kerr effect magnetometry. These results provide a deeper understanding of the exchange coupling phenomena in fully epitaxial bilayers with tailored materials and open up a complex switching energy landscape engineering by anisotropies.

45° sign switching of effective exchange bias due to competing anisotropies in fully epitaxial Co3FeN/MnN bilayers

NASA Astrophysics Data System (ADS)

Hajiri, T.; Yoshida, T.; Filianina, M.; Jaiswal, S.; Borie, B.; Asano, H.; Zabel, H.; Kläui, M.

2018-01-01

We report an unusual angular-dependent exchange bias effect in ferromagnet/antiferromagnet bilayers, where both ferromagnet and antiferromagnet are epitaxially grown. Numerical model calculations predict an approximately 45° period for the sign switching of the exchange-bias field, depending on the ratio between magnetocrystalline anisotropy and exchange-coupling constant. The switching of the sign is indicative of a competition between a fourfold magnetocrystalline anisotropy of the ferromagnet and a unidirectional anisotropy field of the exchange coupling. This predicted unusual angular-dependent exchange bias and its magnetization switching process are confirmed by measurements on fully epitaxial Co3FeN/MnN bilayers by longitudinal and transverse magneto-optic Kerr effect magnetometry. These results provide a deeper understanding of the exchange coupling phenomena in fully epitaxial bilayers with tailored materials and open up a complex switching energy landscape engineering by anisotropies.

Evolution of magnetic Dirac bosons in a honeycomb lattice

NASA Astrophysics Data System (ADS)

Boyko, D.; Balatsky, A. V.; Haraldsen, J. T.

2018-01-01

We examine the presence and evolution of magnetic Dirac nodes in the Heisenberg honeycomb lattice. Using linear spin theory, we evaluate the collinear phase diagram as well as the change in the spin dynamics with various exchange interactions. We show that the ferromagnetic structure produces bosonic Dirac and Weyl points due to the competition between the interactions. Furthermore, it is shown that the criteria for magnetic Dirac nodes are coupled to the magnetic structure and not the overall crystal symmetry, where the breaking of inversion symmetry greatly affects the antiferromagnetic configurations. The tunability of the nodal points through variation of the exchange parameters leads to the possibility of controlling Dirac symmetries through an external manipulation of the orbital interactions.

Exchange stiffness in thin film Co alloys

NASA Astrophysics Data System (ADS)

Eyrich, C.; Huttema, W.; Arora, M.; Montoya, E.; Rashidi, F.; Burrowes, C.; Kardasz, B.; Girt, E.; Heinrich, B.; Mryasov, O. N.; From, M.; Karis, O.

2012-04-01

The exchange stiffness (Aex) is one of the key parameters controlling magnetization reversal in magnetic materials. We used a method based on the spin spiral formation in two ferromagnetic films antiferromagnetically coupled across a non-magnetic spacer layer and Brillouin scattering to measure Aex for a series of Co1-δXδ (X = Cr, Ni, Ru, Pd, Pt) thin film alloys. The results show that Aex of Co alloys does not necessarily scale with Ms; Aex approximately decreases at the rate of 1.1%, 1.5%, 2.1%, 3.5%, and 5.6%, while Ms decreases at the rate of 1.1%, 0.5%, 1.1%, 3.7%, and 2.5% per addition of 1 at % of Pt, Ni, Pd, Cr, and Ru, respectively.

Uncertainty, Sensitivity Analysis, and Causal Identification in the Arctic using a Perturbed Parameter Ensemble of the HiLAT Climate Model

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

Hunke, Elizabeth Clare; Urrego Blanco, Jorge Rolando; Urban, Nathan Mark

Coupled climate models have a large number of input parameters that can affect output uncertainty. We conducted a sensitivity analysis of sea ice proper:es and Arc:c related climate variables to 5 parameters in the HiLAT climate model: air-ocean turbulent exchange parameter (C), conversion of water vapor to clouds (cldfrc_rhminl) and of ice crystals to snow (micro_mg_dcs), snow thermal conduc:vity (ksno), and maximum snow grain size (rsnw_mlt). We used an elementary effect (EE) approach to rank their importance for output uncertainty. EE is an extension of one-at-a-time sensitivity analyses, but it is more efficient in sampling multi-dimensional parameter spaces. We lookedmore » for emerging relationships among climate variables across the model ensemble, and used causal discovery algorithms to establish potential pathways for those relationships.« less

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

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

Goripati, Hari S.; Hono, K.; Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-0047

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 ofmore » the magnetoresistance at low temperature and illustrates the importance of understanding the influence of interlayer exchange coupling on magnetization configuration in magnetic nanostructures.« less

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

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

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

2010-08-15

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

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

PubMed

Phillips, Jordan J; Peralta, Juan E

2014-08-07

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

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

Magnetic Exchange Coupling in Ferromagnetic/Superconducting/Ferromagnetic Multilayers

NASA Astrophysics Data System (ADS)

de Melo, C. A. R. Sa

2001-03-01

The possibility of magnetic exchange coupling between ferromagnets (F) separated by superconductor (S) spacers in F/S/F multilayers is analysed theoretically [1,2]. Ideal systems for the observation of magnetic coupling through superconductors are complex oxide multilayers consisting of Colossal Magneto-Resistance (CMR) Ferromagnets and High Critical Temperature Cuprate Superconductors. For this coupling to occur, three "prima facie" conditions need to be satisfied. First, an indirect exchange coupling between the ferromagnets must exist when the superconductor is in its normal state. Second, superconductivity must not be destroyed due to the proximity of ferromagnetic boundaries. Third, roughness of the F/S interfaces must be small. Under these conditions, when the superconductor is cooled below its critical temperature T_c, the magnetic coupling changes. The appearance of the superconducting gap introduces a new length scale (the coherence length of the superconductor) and modifies the temperature dependence of the indirect exchange coupling existent in the normal state. The magnetic coupling is oscillatory both above and below T_c, as well as strongly temperature-dependent. However at low temperatures the indirect exchange coupling decay length is controlled by the coherence length of the superconductor, while at temperatures close to and above Tc the magnetic coupling decay length is controlled by the thermal length. [I would like to thank the Georgia Institute of Technology, NSF (Grant No. DMR-9803111) and NATO (Grant No. CRG-972261) for financial support.] [1] C. A. R. Sa de Melo, Phys. Rev. Lett. 79, 1933 (1997). [2] C. A. R. Sa de Melo, Phys. Rev. B 62, 12303 (2000).

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

EPA Science Inventory

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

Systematic parameter estimation and sensitivity analysis using a multidimensional PEMFC model coupled with DAKOTA.

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

Wang, Chao Yang; Luo, Gang; Jiang, Fangming

2010-05-01

Current computational models for proton exchange membrane fuel cells (PEMFCs) include a large number of parameters such as boundary conditions, material properties, and numerous parameters used in sub-models for membrane transport, two-phase flow and electrochemistry. In order to successfully use a computational PEMFC model in design and optimization, it is important to identify critical parameters under a wide variety of operating conditions, such as relative humidity, current load, temperature, etc. Moreover, when experimental data is available in the form of polarization curves or local distribution of current and reactant/product species (e.g., O2, H2O concentrations), critical parameters can be estimated inmore » order to enable the model to better fit the data. Sensitivity analysis and parameter estimation are typically performed using manual adjustment of parameters, which is also common in parameter studies. We present work to demonstrate a systematic approach based on using a widely available toolkit developed at Sandia called DAKOTA that supports many kinds of design studies, such as sensitivity analysis as well as optimization and uncertainty quantification. In the present work, we couple a multidimensional PEMFC model (which is being developed, tested and later validated in a joint effort by a team from Penn State Univ. and Sandia National Laboratories) with DAKOTA through the mapping of model parameters to system responses. Using this interface, we demonstrate the efficiency of performing simple parameter studies as well as identifying critical parameters using sensitivity analysis. Finally, we show examples of optimization and parameter estimation using the automated capability in DAKOTA.« less

Engineering elliptical spin-excitations by complex anisotropy fields in Fe adatoms and dimers on Cu(111)

NASA Astrophysics Data System (ADS)

Guimarães, Filipe S. M.; dos Santos Dias, Manuel; Schweflinghaus, Benedikt; Lounis, Samir

2017-10-01

We investigate the dynamics of Fe adatoms and dimers deposited on the Cu(111) metallic surface in the presence of spin-orbit coupling, within time-dependent density functional theory. The ab initio results provide material-dependent parameters that can be used in semiclassical approaches, which are used for insightful interpretations of the excitation modes. By manipulating the surroundings of the magnetic elements, we show that elliptical precessional motion may be induced through the modification of the magnetic anisotropy energy. We also demonstrate how different kinds of spin precession are realized, considering the symmetry of the magnetic anisotropy energy, the ferro- or antiferromagnetic nature of the exchange coupling between the impurities, and the strength of the magnetic damping. In particular, the normal modes of a dimer depend on the initial magnetic configuration, changing drastically by going from a ferromagnetic metastable state to the antiferromagnetic ground state. By taking into account the effect of the damping into their resonant frequencies, we reveal that an important contribution arises for strongly biaxial systems and specially for the antiferromagnetic dimers with large exchange couplings. Counterintuitively, our results indicate that the magnetic damping influences the quantum fluctuations by decreasing the zero-point energy of the system.

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

NASA Astrophysics Data System (ADS)

Koon, Norman C.

1997-04-01

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

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

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

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

2013-05-28

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

Four-way coupling of a three-dimensional debris flow solver to a Lagrangian Particle Simulation: method and first results

NASA Astrophysics Data System (ADS)

von Boetticher, Albrecht; Rickenmann, Dieter; McArdell, Brian; Kirchner, James W.

2017-04-01

Debris flows are dense flowing mixtures of water, clay, silt, sand and coarser particles. They are a common natural hazard in mountain regions and frequently cause severe damage. Modeling debris flows to design protection measures is still challenging due to the complex interactions within the inhomogeneous material mixture, and the sensitivity of the flow process to the channel geometry. The open-source, OpenFOAM-based finite-volume debris flow model debrisInterMixing (von Boetticher et al, 2016) defines rheology parameters based on the material properties of the debris flow mixture to reduce the number of free model parameters. As a simplification in this first model version, gravel was treated as a Coulomb-viscoplastic fluid, neglecting grain-to-grain collisions and the coupling between the coarser gravel grains and the interstitial fluid. Here we present an extension of that solver, accounting for the particle-to-particle and particle-to-boundary contacts with a Lagrangian Particle Simulation composed of spherical grains and a user-defined grain size distribution. The grain collisions of the Lagrangian particles add granular flow behavior to the finite-volume simulation of the continuous phases. The two-way coupling exchanges momentum between the phase-averaged flow in a finite volume cell, and among all individual particles contained in that cell, allowing the user to choose from a number of different drag models. The momentum exchange is implemented in the momentum equation and in the pressure equation (ensuring continuity) of the so-called PISO-loop, resulting in a stable 4-way coupling (particle-to-particle, particle-to-boundary, particle-to-fluid and fluid-to-particle) that represents the granular and viscous flow behavior of debris flow material. We will present simulations that illustrate the relative benefits and drawbacks of explicitly representing grain collisions, compared to the original debrisInterMixing solver.

Shielding property for thermal equilibrium states in the quantum Ising model

NASA Astrophysics Data System (ADS)

Móller, N. S.; de Paula, A. L.; Drumond, R. C.

2018-03-01

We show that Gibbs states of nonhomogeneous transverse Ising chains satisfy a shielding property. Namely, whatever the fields on each spin and exchange couplings between neighboring spins are, if the field in one particular site is null, then the reduced states of the subchains to the right and to the left of this site are exactly the Gibbs states of each subchain alone. Therefore, even if there is a strong exchange coupling between the extremal sites of each subchain, the Gibbs states of the each subchain behave as if there is no interaction between them. In general, if a lattice can be divided into two disconnected regions separated by an interface of sites with zero applied field, then we can guarantee a similar result only if the surface contains a single site. Already for an interface with two sites we show an example where the property does not hold. When it holds, however, we show that if a perturbation of the Hamiltonian parameters is done in one side of the lattice, then the other side is completely unchanged, with regard to both its equilibrium state and dynamics.

Study of the magnetic interaction in nanocrystalline Pr-Fe-Co-Nb-B permanent magnets

NASA Astrophysics Data System (ADS)

Dospial, M.; Plusa, D.; Ślusarek, B.

2012-03-01

The magnetic properties of an isotropic, epoxy resin bonded magnets made from Pr-Fe-Co-Nb-B powder were investigated. The magnetization reversal process and magnetic parameters were examined by measurements of the initial magnetization curve, major and minor hysteresis loops and sets of recoil curves. From the initial magnetization curve and the field dependencies of the reversible and irreversible magnetization components derived from the recoil loops it was found that the magnetization reversal process is the combination of the nucleation of reversed domains and pinning of domain walls at the grain boundaries and the reversible rotation of magnetization vector in single domain grains. The interactions between grains were studied by means of δM plots. The nonlinear behavior of δM curve approve that the short range intergrain exchange coupling interactions are dominant in a field up to the sample coercivity. The interaction domains and fine magnetic structure were revealed as the evidence of exchange coupling between soft α-Fe and hard magnetic Nd2Fe14B grains.

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

USDA-ARS?s Scientific Manuscript database

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

Exchange coupled CoPd/TbCo magneto-optic storage films

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

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

1989-09-01

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

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

NASA Astrophysics Data System (ADS)

Kaupp, Martin; Arbuznikov, Alexei V.; Heßelmann, Andreas; Görling, Andreas

2010-05-01

The isotropic hyperfine coupling constants of the free N(S4) and P(S4) atoms have been evaluated with high-level post-Hartree-Fock and density-functional methods. The phosphorus hyperfine coupling presents a significant challenge to both types of methods. With large basis sets, MP2 and coupled-cluster singles and doubles calculations give much too small values for the phosphorus atom. Triple excitations are needed in coupled-cluster calculations to achieve reasonable agreement with experiment. None of the standard density functionals reproduce even the correct sign of this hyperfine coupling. Similarly, the computed hyperfine couplings depend crucially on the self-consistent treatment in exact-exchange density-functional theory within the optimized effective potential (OEP) method. Well-balanced auxiliary and orbital basis sets are needed for basis-expansion exact-exchange-only OEP approaches to come close to Hartree-Fock or numerical OEP data. Results from the localized Hartree-Fock and Krieger-Li-Iafrate approximations deviate notably from exact OEP data in spite of very similar total energies. Of the functionals tested, only full exact-exchange methods augmented by a correlation functional gave at least the correct sign of the P(S4) hyperfine coupling but with too low absolute values. The subtle interplay between the spin-polarization contributions of the different core shells has been analyzed, and the influence of even very small changes in the exchange-correlation potential could be identified.

Global sensitivity analysis, probabilistic calibration, and predictive assessment for the data assimilation linked ecosystem carbon model

DOE PAGES

Safta, C.; Ricciuto, Daniel M.; Sargsyan, Khachik; ...

2015-07-01

In this paper we propose a probabilistic framework for an uncertainty quantification (UQ) study of a carbon cycle model and focus on the comparison between steady-state and transient simulation setups. A global sensitivity analysis (GSA) study indicates the parameters and parameter couplings that are important at different times of the year for quantities of interest (QoIs) obtained with the data assimilation linked ecosystem carbon (DALEC) model. We then employ a Bayesian approach and a statistical model error term to calibrate the parameters of DALEC using net ecosystem exchange (NEE) observations at the Harvard Forest site. The calibration results are employedmore » in the second part of the paper to assess the predictive skill of the model via posterior predictive checks.« less

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

PubMed

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

2015-01-13

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

Teleportation via thermally entangled states of a two-qubit Heisenberg XX chain

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

Yeo Ye

2002-12-01

Recently, entanglement teleportation has been investigated by Lee and Kim [Phys. Rev. Lett. 84, 4236 (2000)]. In this paper we study entanglement teleportation via two separate thermally entangled states of a two-qubit Heisenberg XX chain. We established the condition under which the parameters of the model have to satisfy in order to teleport entanglement. The necessary minimum amount of thermal entanglement for some fixed strength of exchange coupling is a function of the magnetic field and the temperature.

Biologically Assembled Quantum Electronic Arrays

DTIC Science & Technology

2013-06-07

characterizing the NP arrays. Theory of gate-tunable exchange coupling in the case of cobalt NP on graphene . Used Spin-density-functional theory and...polarization. We can estimate this field using the material parameters for Cobalt , which gives B neEo:N~ M;r; "󈧶 T zrv M M "’ m s s Here N1 is the...minority spin density of states at the Fermi surface for Cobalt , M5 is its saturation magnetization, while M:x is the x-component of the magnetization

Assimilating AmeriFlux Site Data into the Community Land Model with Carbon-Nitrogen Coupling via the Ensemble Kalman Filter

NASA Astrophysics Data System (ADS)

Pettijohn, J. C.; Law, B. E.; Williams, M. D.; Stoeckli, R.; Thornton, P. E.; Hudiburg, T. M.; Thomas, C. K.; Martin, J.; Hill, T. C.

2009-12-01

The assimilation of terrestrial carbon, water and nutrient cycle measurements into land surface models of these processes is fundamental to improving our ability to predict how these ecosystems may respond to climate change. A combination of measurements and models, each with their own systematic biases, must be considered when constraining the nonlinear behavior of these coupled dynamics. As such, we use the sequential Ensemble Kalman Filter (EnKF) to assimilate eddy covariance (EC) and other site-level AmeriFlux measurements into the NCAR Community Land Model with Carbon-Nitrogen coupling (CLM-CN v3.5), run in single-column mode at a 30-minute time step, to improve estimates of relatively unconstrained model state variables and parameters. Specifically, we focus on a semi-arid ponderosa pine site (US-ME2) in the Pacific Northwest to identify the mechanisms by which this ecosystem responds to severe late summer drought. Our EnKF analysis includes water, carbon, energy and nitrogen state variables (e.g., 10 volumetric soil moisture levels (0-3.43 m), ponderosa pine and shrub evapotranspiration and net ecosystem exchange of carbon dioxide stocks and flux components, snow depth, etc.) and associated parameters (e.g., PFT-level rooting distribution parameters, maximum subsurface runoff coefficient, soil hydraulic conductivity decay factor, snow aging parameters, maximum canopy conductance, C:N ratios, etc.). The effectiveness of the EnKF in constraining state variables and associated parameters is sensitive to their relative frequencies, in that C-N state variables and parameters with long time constants require similarly long time series in the analysis. We apply the EnKF kernel perturbation routine to disrupt preliminary convergence of covariances, which has been found in recent studies to be a problem more characteristic of low frequency vegetation state variables and parameters than high frequency ones more heavily coupled with highly varying climate (e.g., shallow soil moisture, snow depth). Preliminary results demonstrate that the assimilation of EC and other available AmeriFlux site physical, chemical and biological data significantly helps quantify and reduce CLM-CN model uncertainties and helps to constrain ‘hidden’ states and parameters that are essential in the coupled water, carbon, energy and nutrient dynamics of these sites. Such site-level calibration of CLM-CN is an initial step in identifying model deficiencies and in forecasts of future ecosystem responses to climate change.

Organic flash cycles for efficient power production

DOEpatents

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

2016-03-15

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

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

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

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

NASA Astrophysics Data System (ADS)

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

2012-04-01

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

45^○ sign switching of effective exchange bias due to competing anisotropies in fully epitaxial Co₃FeN/MnN bilayers.

PubMed

Hajiri, Tetsuya; Yoshida, Takuya; Filianina, Mariia; Jaiswal, Samridh; Borie, Benjamin; Asano, H; Zabel, Hartmut; Klaui, Mathias

2017-11-20

We report an unusual angular-dependent exchange bias effect in ferromagnet/antiferromagnet bilayers, where both ferromagnet and antiferromagnet are epitaxially grown. Numerical model calculations predict an approximately 45$^\\circ$ period for the sign switching of the exchange-bias field, depending on the ratio between magnetocrystalline anisotropy and exchange-coupling constant. The switching of the sign is indicative of a competition between a fourfold magnetocrystalline anisotropy of the ferromagnet and a unidirectional anisotropy field of the exchange coupling. This predicted unusual angular-dependent exchange bias and its magnetization switching process are confirmed by measurements on fully epitaxial Co$_3$FeN/MnN bilayers by longitudinal and transverse magneto-optic Kerr effect magnetometry. These results provide a deeper understanding of the exchange coupling phenomena in fully epitaxial bilayers with tailored materials and open up a complex switching energy landscape engineering by anisotropies. © 2017 IOP Publishing Ltd.

Interlayer-coupled spin vortex pairs and their response to external magnetic fields

NASA Astrophysics Data System (ADS)

Wintz, Sebastian; Bunce, Christopher; Banholzer, Anja; Körner, Michael; Strache, Thomas; Mattheis, Roland; McCord, Jeffrey; Raabe, Jörg; Quitmann, Christoph; Erbe, Artur; Fassbender, Jürgen

2012-06-01

We report on the response of multilayer spin textures to static magnetic fields. Coupled magnetic vortex pairs in trilayer elements (ferromagnetic/nonmagnetic/ferromagnetic) are imaged directly by means of layer-selective magnetic x-ray microscopy. We observe two different circulation configurations with parallel and opposing senses of magnetization rotation at remanence. Upon application of a field, all of the vortex pairs investigated react with a displacement of their cores. For purely dipolar coupled pairs, the individual core displacements are similar to those of an isolated single-layer vortex, but also a noticeable effect of the mutual stray fields is detected. Vortex pairs that are linked by an additional interlayer exchange coupling (IEC), which is either ferromagnetic or antiferromagnetic, mainly exhibit a layer-congruent response. We find that, apart from a possible decoupling at higher fields, these strict IEC vortex pairs can be described by a single-layer model with effective material parameters. This result implies the possibility to design multilayer spin structures with arbitrary effective magnetization.

Electric-field control of local ferromagnetism using a magnetoelectric multiferroic.

PubMed

Chu, Ying-Hao; Martin, Lane W; Holcomb, Mikel B; Gajek, Martin; Han, Shu-Jen; He, Qing; Balke, Nina; Yang, Chan-Ho; Lee, Donkoun; Hu, Wei; Zhan, Qian; Yang, Pei-Ling; Fraile-Rodríguez, Arantxa; Scholl, Andreas; Wang, Shan X; Ramesh, R

2008-06-01

Multiferroics are of interest for memory and logic device applications, as the coupling between ferroelectric and magnetic properties enables the dynamic interaction between these order parameters. Here, we report an approach to control and switch local ferromagnetism with an electric field using multiferroics. We use two types of electromagnetic coupling phenomenon that are manifested in heterostructures consisting of a ferromagnet in intimate contact with the multiferroic BiFeO(3). The first is an internal, magnetoelectric coupling between antiferromagnetism and ferroelectricity in the BiFeO(3) film that leads to electric-field control of the antiferromagnetic order. The second is based on exchange interactions at the interface between a ferromagnet (Co(0.9)Fe(0.1)) and the antiferromagnet. We have discovered a one-to-one mapping of the ferroelectric and ferromagnetic domains, mediated by the colinear coupling between the magnetization in the ferromagnet and the projection of the antiferromagnetic order in the multiferroic. Our preliminary experiments reveal the possibility to locally control ferromagnetism with an electric field.

Electric-field control of local ferromagnetism using a magnetoelectric multiferroic

NASA Astrophysics Data System (ADS)

Chu, Ying-Hao; Martin, Lane W.; Holcomb, Mikel B.; Gajek, Martin; Han, Shu-Jen; He, Qing; Balke, Nina; Yang, Chan-Ho; Lee, Donkoun; Hu, Wei; Zhan, Qian; Yang, Pei-Ling; Fraile-Rodríguez, Arantxa; Scholl, Andreas; Wang, Shan X.; Ramesh, R.

2008-06-01

Multiferroics are of interest for memory and logic device applications, as the coupling between ferroelectric and magnetic properties enables the dynamic interaction between these order parameters. Here, we report an approach to control and switch local ferromagnetism with an electric field using multiferroics. We use two types of electromagnetic coupling phenomenon that are manifested in heterostructures consisting of a ferromagnet in intimate contact with the multiferroic BiFeO3. The first is an internal, magnetoelectric coupling between antiferromagnetism and ferroelectricity in the BiFeO3 film that leads to electric-field control of the antiferromagnetic order. The second is based on exchange interactions at the interface between a ferromagnet (Co0.9Fe0.1) and the antiferromagnet. We have discovered a one-to-one mapping of the ferroelectric and ferromagnetic domains, mediated by the colinear coupling between the magnetization in the ferromagnet and the projection of the antiferromagnetic order in the multiferroic. Our preliminary experiments reveal the possibility to locally control ferromagnetism with an electric field.

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

NASA Astrophysics Data System (ADS)

Demissie, Taye B.

2017-11-01

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

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.

A state interaction spin-orbit coupling density matrix renormalization group method

NASA Astrophysics Data System (ADS)

Sayfutyarova, Elvira R.; Chan, Garnet Kin-Lic

2016-06-01

We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe2S2(SCH3)4]3-, determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter.

Universality from disorder in the random-bond Blume-Capel model

NASA Astrophysics Data System (ADS)

Fytas, N. G.; Zierenberg, J.; Theodorakis, P. E.; Weigel, M.; Janke, W.; Malakis, A.

2018-04-01

Using high-precision Monte Carlo simulations and finite-size scaling we study the effect of quenched disorder in the exchange couplings on the Blume-Capel model on the square lattice. The first-order transition for large crystal-field coupling is softened to become continuous, with a divergent correlation length. An analysis of the scaling of the correlation length as well as the susceptibility and specific heat reveals that it belongs to the universality class of the Ising model with additional logarithmic corrections which is also observed for the Ising model itself if coupled to weak disorder. While the leading scaling behavior of the disordered system is therefore identical between the second-order and first-order segments of the phase diagram of the pure model, the finite-size scaling in the ex-first-order regime is affected by strong transient effects with a crossover length scale L*≈32 for the chosen parameters.

Climate Modeling and Causal Identification for Sea Ice Predictability

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

Hunke, Elizabeth Clare; Urrego Blanco, Jorge Rolando; Urban, Nathan Mark

This project aims to better understand causes of ongoing changes in the Arctic climate system, particularly as decreasing sea ice trends have been observed in recent decades and are expected to continue in the future. As part of the Sea Ice Prediction Network, a multi-agency effort to improve sea ice prediction products on seasonal-to-interannual time scales, our team is studying sensitivity of sea ice to a collection of physical process and feedback mechanism in the coupled climate system. During 2017 we completed a set of climate model simulations using the fully coupled ACME-HiLAT model. The simulations consisted of experiments inmore » which cloud, sea ice, and air-ocean turbulent exchange parameters previously identified as important for driving output uncertainty in climate models were perturbed to account for parameter uncertainty in simulated climate variables. We conducted a sensitivity study to these parameters, which built upon a previous study we made for standalone simulations (Urrego-Blanco et al., 2016, 2017). Using the results from the ensemble of coupled simulations, we are examining robust relationships between climate variables that emerge across the experiments. We are also using causal discovery techniques to identify interaction pathways among climate variables which can help identify physical mechanisms and provide guidance in predictability studies. This work further builds on and leverages the large ensemble of standalone sea ice simulations produced in our previous w14_seaice project.« less

Preliminary SP-100/Stirling Heat Exchanger Designs

NASA Astrophysics Data System (ADS)

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

1994-07-01

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

Preliminary SP-100/Stirling heat exchanger designs

NASA Astrophysics Data System (ADS)

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

1993-12-01

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

Preliminary SP-100/Stirling heat exchanger designs

NASA Technical Reports Server (NTRS)

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

1993-01-01

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

Monte Carlo simulations of ABC stacked kagome lattice films

NASA Astrophysics Data System (ADS)

Yerzhakov, H. V.; Plumer, M. L.; Whitehead, J. P.

2016-05-01

Properties of films of geometrically frustrated ABC stacked antiferromagnetic kagome layers are examined using Metropolis Monte Carlo simulations. The impact of having an easy-axis anisotropy on the surface layers and cubic anisotropy in the interior layers is explored. The spin structure at the surface is shown to be different from that of the bulk 3D fcc system, where surface axial anisotropy tends to align spins along the surface [1 1 1] normal axis. This alignment then propagates only weakly to the interior layers through exchange coupling. Results are shown for the specific heat, magnetization and sub-lattice order parameters for both surface and interior spins in three and six layer films as a function of increasing axial surface anisotropy. Relevance to the exchange bias phenomenon in IrMn3 films is discussed.

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

PubMed

Zeng, Xiancheng; Hu, Xiangqian; Yang, Weitao

2012-12-11

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

An orthogonal ferromagnetically coupled tetracopper(II) 2 x 2 homoleptic grid supported by micro-O4 bridges and its DFT study.

PubMed

Roy, Somnath; Mandal, Tarak Nath; Barik, Anil Kumar; Pal, Sachindranath; Butcher, Ray J; El Fallah, Mohamed Salah; Tercero, Javier; Kar, Susanta Kumar

2007-03-28

A pyrazole based ditopic ligand (PzOAP), prepared by the reaction between 5-methylpyrazole-3-carbohydrazide and methyl ester of imino picolinic acid, reacts with Cu(NO3)2.6H2O to form a self-assembled, ferromagnetically coupled, alkoxide bridged tetranuclear homoleptic Cu(II) square grid-complex [Cu4(PzOAP)4(NO3)2] (NO3)2.4H2O (1) with a central Cu4[micro-O4] core, involving four ligand molecules. In the Cu4[micro-O4] core, out of four copper centers, two copper centers are penta-coordinated and the remaining two are hexa-coordinated. In each case of hexa-coordination, the sixth position is occupied by the nitrate ion. The complex 1 has been characterized structurally and magnetically. Although Cu-O-Cu bridge angles are too large (138-141 degrees) and Cu-Cu distances are short (4.043-4.131 A), suitable for propagation of expected antiferromagnetic exchange interactions within the grid, yet intramolecular ferromagnetic exchange (J = 5.38 cm(-1)) is present with S = 4/2 magnetic ground state. This ferromagnetic interaction is quite obvious from the bridging connections (d(x2-y2)) lying almost orthogonally between the metal centers. The exchange pathways parameters have been evaluated from density functional calculations.

Enhanced conformational sampling of nucleic acids by a new Hamiltonian replica exchange molecular dynamics approach.

PubMed

Curuksu, Jeremy; Zacharias, Martin

2009-03-14

Although molecular dynamics (MD) simulations have been applied frequently to study flexible molecules, the sampling of conformational states separated by barriers is limited due to currently possible simulation time scales. Replica-exchange (Rex)MD simulations that allow for exchanges between simulations performed at different temperatures (T-RexMD) can achieve improved conformational sampling. However, in the case of T-RexMD the computational demand grows rapidly with system size. A Hamiltonian RexMD method that specifically enhances coupled dihedral angle transitions has been developed. The method employs added biasing potentials as replica parameters that destabilize available dihedral substates and was applied to study coupled dihedral transitions in nucleic acid molecules. The biasing potentials can be either fixed at the beginning of the simulation or optimized during an equilibration phase. The method was extensively tested and compared to conventional MD simulations and T-RexMD simulations on an adenine dinucleotide system and on a DNA abasic site. The biasing potential RexMD method showed improved sampling of conformational substates compared to conventional MD simulations similar to T-RexMD simulations but at a fraction of the computational demand. It is well suited to study systematically the fine structure and dynamics of large nucleic acids under realistic conditions including explicit solvent and ions and can be easily extended to other types of molecules.

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

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

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

2016-01-15

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

Micromagnetic simulation of exchange coupled ferri-/ferromagnetic heterostructures

PubMed Central

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

2015-01-01

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

κ -distributed protons in the solar wind and their charge-exchange coupling to energetic hydrogen

DOE PAGES

Heerikhuisen, J.; Zirnstein, Eric; Pogorelov, Nikolai

2015-03-16

The interaction between the solar wind and the interstellar medium represents a collision between two plasma flows, resulting in a heliosphere with an extended tail. While the solar wind is mostly ionized material from the corona, the interstellar medium is only partially ionized. The ion and neutral populations are coupled through charge-exchange collisions that operate on length scales of tens to hundreds of astronomical units. About half the interstellar hydrogen flows into the heliosphere where it may charge-exchange with solar wind protons. This process gives rise to a nonthermal proton, known as a pickup ion, which joins the plasma. Inmore » this paper we investigate the effects of approximating the total ion distribution of the subsonic solar wind as a generalized Lorentzian, or κ distribution, using an MHD neutral code. We illustrate the effect different values of the κ parameter have on both the structure of the heliosphere and the energetic neutral atom flux at 1 AU. We find that using a κ distribution in our simulations yields levels of energetic neutral atom flux that are within a factor of about 2 or 3 over the IBEX-Hi range of energies from 0.5 to 6 keV. In conclusion, while the presence of a suprathermal tail in the proton distribution leads to the production of high-energy neutrals, the sharp decline in the charge-exchange cross section around 10 keV mitigates the enhanced transfer of energy from the ions to the neutrals that might otherwise be expected.« less

Effect of Substrate and Process Parameters on the Gas-Substrate Convective Heat Transfer Coefficient During Cold Spraying

NASA Astrophysics Data System (ADS)

Mahdavi, Amirhossein; McDonald, André

2018-02-01

The final quality of cold-sprayed coatings can be significantly influenced by gas-substrate heat exchange, due to the dependence of the deposition efficiency of the particles on the substrate temperature distribution. In this study, the effect of the air temperature and pressure, as process parameters, and surface roughness and thickness, as substrate parameters, on the convective heat transfer coefficient of the impinging air jet was investigated. A low-pressure cold spraying unit was used to generate a compressed air jet that impinged on a flat substrate. A comprehensive mathematical model was developed and coupled with experimental data to estimate the heat transfer coefficient and the surface temperature of the substrate. The effect of the air total temperature and pressure on the heat transfer coefficient was studied. It was found that increasing the total pressure would increase the Nusselt number of the impinging air jet, while total temperature of the air jet had negligible effect on the Nusslet number. It was further found that increasing the roughness of the substrate enhanced the heat exchange between the impinging air jet and the substrate. As a result, higher surface temperatures on the rough substrate were measured. The study of the effect of the substrate thickness on the heat transfer coefficient showed that the Nusselt number that was predicted by the model was independent of the thickness of the substrate. The surface temperature profile, however, decreased in increasing radial distances from the stagnation point of the impinging jet as the thickness of the substrate increased. The results of the current study were aimed to inform on the influence and effect of substrate and process parameters on the gas-substrate heat exchange and the surface temperature of the substrate on the final quality of cold-sprayed coatings.

Scrape-off layer modeling with kinetic or diffusion description of charge-exchange atoms

NASA Astrophysics Data System (ADS)

Tokar, M. Z.

2016-12-01

Hydrogen isotope atoms, generated by charge-exchange (c-x) of neutral particles recycling from the first wall of a fusion reactor, are described either kinetically or in a diffusion approximation. In a one-dimensional (1-D) geometry, kinetic calculations are accelerated enormously by applying an approximate pass method for the assessment of integrals in the velocity space. This permits to perform an exhaustive comparison of calculations done with both approaches. The diffusion approximation is deduced directly from the velocity distribution function of c-x atoms in the limit of charge-exchanges with ions occurring much more frequently than ionization by electrons. The profiles across the flux surfaces of the plasma parameters averaged along the main part of the scrape-off layer (SOL), beyond the X-point and divertor regions, are calculated from the one-dimensional equations where parallel flows of charged particles and energy towards the divertor are taken into account as additional loss terms. It is demonstrated that the heat losses can be firmly estimated from the SOL averaged parameters only; for the particle loss the conditions in the divertor are of importance and the sensitivity of the results to the so-called "divertor impact factor" is investigated. The coupled 1-D models for neutral and charged species, with c-x atoms described either kinetically or in the diffusion approximation, are applied to assess the SOL conditions in a fusion reactor, with the input parameters from the European DEMO project. It is shown that the diffusion approximation provides practically the same profiles across the flux surfaces for the plasma density, electron, and ion temperatures, as those obtained with the kinetic description for c-x atoms. The main difference between the two approaches is observed in the characteristics of these species themselves. In particular, their energy flux onto the wall is underestimated in calculations with the diffusion approximation by 20 % - 30 % . This discrepancy can be significantly reduced if after the convergence of coupled plasma-neutral calculations, the final computation for c-x atoms is done kinetically.

A study of power cycles using supercritical carbon dioxide as the working fluid

NASA Astrophysics Data System (ADS)

Schroder, Andrew Urban

A real fluid heat engine power cycle analysis code has been developed for analyzing the zero dimensional performance of a general recuperated, recompression, precompression supercritical carbon dioxide power cycle with reheat and a unique shaft configuration. With the proposed shaft configuration, several smaller compressor-turbine pairs could be placed inside of a pressure vessel in order to avoid high speed, high pressure rotating seals. The small compressor-turbine pairs would share some resemblance with a turbocharger assembly. Variation in fluid properties within the heat exchangers is taken into account by discretizing zero dimensional heat exchangers. The cycle analysis code allows for multiple reheat stages, as well as an option for the main compressor to be powered by a dedicated turbine or an electrical motor. Variation in performance with respect to design heat exchanger pressure drops and minimum temperature differences, precompressor pressure ratio, main compressor pressure ratio, recompression mass fraction, main compressor inlet pressure, and low temperature recuperator mass fraction have been explored throughout a range of each design parameter. Turbomachinery isentropic efficiencies are implemented and the sensitivity of the cycle performance and the optimal design parameters is explored. Sensitivity of the cycle performance and optimal design parameters is studied with respect to the minimum heat rejection temperature and the maximum heat addition temperature. A hybrid stochastic and gradient based optimization technique has been used to optimize critical design parameters for maximum engine thermal efficiency. A parallel design exploration mode was also developed in order to rapidly conduct the parameter sweeps in this design space exploration. A cycle thermal efficiency of 49.6% is predicted with a 320K [47°C] minimum temperature and 923K [650°C] maximum temperature. The real fluid heat engine power cycle analysis code was expanded to study a theoretical recuperated Lenoir cycle using supercritical carbon dioxide as the working fluid. The real fluid cycle analysis code was also enhanced to study a combined cycle engine cascade. Two engine cascade configurations were studied. The first consisted of a traditional open loop gas turbine, coupled with a series of recuperated, recompression, precompression supercritical carbon dioxide power cycles, with a predicted combined cycle thermal efficiency of 65.0% using a peak temperature of 1,890K [1,617°C]. The second configuration consisted of a hybrid natural gas powered solid oxide fuel cell and gas turbine, coupled with a series of recuperated, recompression, precompression supercritical carbon dioxide power cycles, with a predicted combined cycle thermal efficiency of 73.1%. Both configurations had a minimum temperature of 306K [33°C]. The hybrid stochastic and gradient based optimization technique was used to optimize all engine design parameters for each engine in the cascade such that the entire engine cascade achieved the maximum thermal efficiency. The parallel design exploration mode was also utilized in order to understand the impact of different design parameters on the overall engine cascade thermal efficiency. Two dimensional conjugate heat transfer (CHT) numerical simulations of a straight, equal height channel heat exchanger using supercritical carbon dioxide were conducted at various Reynolds numbers and channel lengths.

An information driven strategy to support multidisciplinary design

NASA Technical Reports Server (NTRS)

Rangan, Ravi M.; Fulton, Robert E.

1990-01-01

The design of complex engineering systems such as aircraft, automobiles, and computers is primarily a cooperative multidisciplinary design process involving interactions between several design agents. The common thread underlying this multidisciplinary design activity is the information exchange between the various groups and disciplines. The integrating component in such environments is the common data and the dependencies that exist between such data. This may be contrasted to classical multidisciplinary analyses problems where there is coupling between distinct design parameters. For example, they may be expressed as mathematically coupled relationships between aerodynamic and structural interactions in aircraft structures, between thermal and structural interactions in nuclear plants, and between control considerations and structural interactions in flexible robots. These relationships provide analytical based frameworks leading to optimization problem formulations. However, in multidisciplinary design problems, information based interactions become more critical. Many times, the relationships between different design parameters are not amenable to analytical characterization. Under such circumstances, information based interactions will provide the best integration paradigm, i.e., there is a need to model the data entities and their dependencies between design parameters originating from different design agents. The modeling of such data interactions and dependencies forms the basis for integrating the various design agents.

Combined first-principles and model Hamiltonian study of the perovskite series R MnO 3 (R =La ,Pr ,Nd ,Sm ,Eu , and Gd )

NASA Astrophysics Data System (ADS)

Kováčik, Roman; Murthy, Sowmya Sathyanarayana; Quiroga, Carmen E.; Ederer, Claude; Franchini, Cesare

2016-02-01

We merge advanced ab initio schemes (standard density functional theory, hybrid functionals, and the G W approximation) with model Hamiltonian approaches (tight-binding and Heisenberg Hamiltonian) to study the evolution of the electronic, magnetic, and dielectric properties of the manganite family R MnO3 (R =La,Pr,Nd,Sm,Eu, and Gd) . The link between first principles and tight binding is established by downfolding the physically relevant subset of 3 d bands with eg character by means of maximally localized Wannier functions (MLWFs) using the VASP2WANNIER90 interface. The MLWFs are then used to construct a general tight-binding Hamiltonian written as a sum of the kinetic term, the Hund's rule coupling, the JT coupling, and the electron-electron interaction. The dispersion of the tight-binding (TB) eg bands at all levels are found to match closely the MLWFs. We provide a complete set of TB parameters which can serve as guidance for the interpretation of future studies based on many-body Hamiltonian approaches. In particular, we find that the Hund's rule coupling strength, the Jahn-Teller coupling strength, and the Hubbard interaction parameter U remain nearly constant for all the members of the R MnO3 series, whereas the nearest-neighbor hopping amplitudes show a monotonic attenuation as expected from the trend of the tolerance factor. Magnetic exchange interactions, computed by mapping a large set of hybrid functional total energies onto an Heisenberg Hamiltonian, clarify the origin of the A-type magnetic ordering observed in the early rare-earth manganite series as arising from a net negative out-of-plane interaction energy. The obtained exchange parameters are used to estimate the Néel temperature by means of Monte Carlo simulations. The resulting data capture well the monotonic decrease of the ordering temperature down the series from R =La to Gd, in agreement with experiments. This trend correlates well with the modulation of structural properties, in particular with the progressive reduction of the Mn-O-Mn bond angle which is associated with the quenching of the volume and the decrease of the tolerance factor due to the shrinkage of the ionic radii of R going from La to Gd.

Using MODFLOW with CFP to understand conduit-matrix exchange in a karst aquifer during flooding

NASA Astrophysics Data System (ADS)

Spellman, P.; Screaton, E.; Martin, J. B.; Gulley, J.; Brown, A.

2011-12-01

Karst springs may reverse flow when allogenic runoff increases river stage faster than groundwater heads and may exchange of surface water with groundwater in the surrounding aquifer matrix. Recharged flood water is rich in nutrients, metals, and organic matter and is undersaturated with respect to calcite. Understanding the physical processes controlling this exchange of water is critical to understanding metal cycling, redox chemistry and dissolution in the subsurface. Ultimately the magnitude of conduit-matrix exchange should be governed by head gradients between the conduit and the aquifer which are affected by the hydraulic conductivity of the matrix, conduit properties and antecedent groundwater heads. These parameters are interrelated and it is unknown which ones exert the greatest control over the magnitude of exchange. This study uses MODFLOW-2005 coupled with the Conduit Flow Processes (CFP) package to determine how physical properties of conduits and aquifers influence the magnitude of surface water-groundwater exchange. We use hydraulic data collected during spring reversals in a mapped underwater cave that sources Madison Blue Spring in north-central Florida to explore which factors are most important in governing exchange. The simulation focused on a major flood in 2009, when river stage increased by about 10 meters over 9 days. In a series of simulations, we varied hydraulic conductivity, conduit diameter, roughness height and tortuosity in addition to antecedent groundwater heads to estimate the relative effects of each parameter on the magnitude of conduit-matrix exchange. Each parameter was varied across plausible ranges for karst aquifers. Antecedent groundwater heads were varied using well data recorded through wet and dry seasons throughout the spring shed. We found hydraulic conductivity was the most important factor governing exchange. The volume of exchange increased by about 61% from the lowest value (1.8x10-6 m/d) to the highest value (6 m/d) of matrix hydraulic conductivity. Other factors increased the amount of exchange by 1% or less, with tortuosity (which varied from 1 to 2) being most significant with a 1% increase, followed by conduit diameter (1 to 5 m) and roughness height (0.1 to 5m) with increases in exchange of 0.4% and 0.3% respectively. Antecedent aquifer conditions were also seen to exert important controls on influencing exchange with greater exchange occurring in floods following dry periods than during wet periods. These preliminary results indicate that heterogeneity of the hydraulic conductivity across karst aquifers will control the distribution of flood waters that enter into the aquifer matrix. Because flood waters are typically undersaturated with respect to the carbonate minerals, the location of this infiltrated water into the highest hydraulic conductivity zones should enhance dissolution, thereby increasing hydraulic conductivity in a feedback loop that will enhance future infiltration of floodwater. Portions of the aquifer prone to infiltrating flood water and dissolution will also be most sensitive to contamination from surface water infiltration.

Valence, exchange interaction, and location of Mn ions in polycrystalline M nxG a1 -xN (x ≤0.04 )

NASA Astrophysics Data System (ADS)

Furrer, A.; Krämer, K. W.; Podlesnyak, A.; Pomjakushin, V.; Sheptyakov, D.; Safonova, O. V.

2018-04-01

We present an experimental study for polycrystalline samples of the diluted magnetic semiconductor M nxG a1 -xN (x ≤0.04 ) in order to address some of the existing controversial issues. X-ray and neutron diffraction, x-ray absorption near-edge structure, and electron paramagnetic resonance experiments were used to characterize the structural, electronic, and magnetic properties of the samples, and inelastic neutron scattering was employed to determine the magnetic excitations associated with Mn monomers and dimers. Our main conclusions are as follows: (i) The valence of the Mn ions is 2 + . (ii) The M n2 + ions experience a substantial single-ion axial anisotropy with parameter D =0.027 (3 )meV . (iii) Nearest-neighbor M n2 + ions are coupled antiferromagnetically. The exchange parameter J =-0.140 (7 )meV is independent of the Mn content x ; i.e., there is no evidence for hole-induced modifications of J towards a potentially high Curie temperature postulated in the literature.

Superconducting state parameters of bulk amorphous alloys

NASA Astrophysics Data System (ADS)

Vora, A. M.

2012-12-01

Well recognized empty core pseudopotential of Ashcroft is used to investigate the superconducting state parameters viz; electron-phonon coupling strength λ, Coulomb pseudopotential μ*, transition temperature T C , isotope effect exponent α and effective interaction strength N O V of some (Ni33Zr67)1- x V x ( x = 0, 0.05, 0.1, 0.15) bulk amorphous alloys. We have incorporated five different types of local field correction functions, proposed by Hartree (H), Taylor (T), Ichimaru-Utsumi (IU), Farid et al. (F) and Sarkar et al. (S) to show the effect of exchange and correlation on the aforesaid properties. Very strong influence of the various exchange and correlation functions is concluded from the present study. The T C obtained from local field correction function proposed by Sarkar et al. (S) is in excellent agreement with available theoretical data. Quadratic T C equation has been proposed providing successfully the T C values of bulk amorphous alloys under consideration. Also, the present results are found in qualitative agreement with other such earlier reported data, which confirm the superconducting phase in the s bulk amorphous alloys.

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

NASA Astrophysics Data System (ADS)

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

2017-05-01

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

Estimating parameters from rotating ring disc electrode measurements

DOE PAGES

Santhanagopalan, Shriram; White, Ralph E.

2017-10-21

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

Acoustic modeling and eigenanalysis of coupled rooms with a transparent coupling aperture of variable size

NASA Astrophysics Data System (ADS)

Shi, Shuangxia; Jin, Guoyong; Xiao, Bin; Liu, Zhigang

2018-04-01

This paper is concerned with the modeling and acoustic eigenanalysis of coupled spaces with a coupling aperture of variable size. A modeling method for this problem is developed based on the energy principle in combination with a 3D modified Fourier cosine series approach. Under this theoretical framework, the energy exchange property and acoustically transparent characteristics of the opening are taken into account via the inflow and outflow sound powers through the opening without any assumptions. The sound pressure in the subrooms is constructed in the form of the three-dimensional modified Fourier series with several auxiliary functions introduced to ensure the uniform convergence of the solution over the entire solution domain. The accuracy of the natural frequencies and mode shapes of three exemplary coupled rooms systems is verified against numerical data obtained by finite element method, with good agreement achieved. The present method offers a unified procedure for a variety of cases because the modification of any parameter from one case to another, such as the size and location of the coupling aperture, is as simple as modifying the material properties, requiring no changes to the solution procedures.

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-sibling binary tree. This provides stable numerical evaluation and fast mutation while maintaining full compatibility with the original code. Additional comments: This program makes heavy use of the new features provided by the Fortran 90 standard, most prominently pointers, derived types and allocatable structures and a small portion of Fortran 95. Only newer compilers support these features. Following compilers support all features needed by the program. GNU Fortran Compiler "gfortran" from version 4.3.0 GNU Fortran 95 Compiler "g95" from version 4.2.0 Intel Fortran Compiler "ifort" from version 11.0

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

NASA Astrophysics Data System (ADS)

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

2012-08-01

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

Indirect NMR spin-spin coupling constants in diatomic alkali halides

NASA Astrophysics Data System (ADS)

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

2016-12-01

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

Orthogonal interfacial exchange coupling in GaMnAsP/GaMnAs bilayers

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

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

NASA Astrophysics Data System (ADS)

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

2017-07-01

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

Calculation of Free Energy Landscape in Multi-Dimensions with Hamiltonian-Exchange Umbrella Sampling on Petascale Supercomputer.

PubMed

Jiang, Wei; Luo, Yun; Maragliano, Luca; Roux, Benoît

2012-11-13

An extremely scalable computational strategy is described for calculations of the potential of mean force (PMF) in multidimensions on massively distributed supercomputers. The approach involves coupling thousands of umbrella sampling (US) simulation windows distributed to cover the space of order parameters with a Hamiltonian molecular dynamics replica-exchange (H-REMD) algorithm to enhance the sampling of each simulation. In the present application, US/H-REMD is carried out in a two-dimensional (2D) space and exchanges are attempted alternatively along the two axes corresponding to the two order parameters. The US/H-REMD strategy is implemented on the basis of parallel/parallel multiple copy protocol at the MPI level, and therefore can fully exploit computing power of large-scale supercomputers. Here the novel technique is illustrated using the leadership supercomputer IBM Blue Gene/P with an application to a typical biomolecular calculation of general interest, namely the binding of calcium ions to the small protein Calbindin D9k. The free energy landscape associated with two order parameters, the distance between the ion and its binding pocket and the root-mean-square deviation (rmsd) of the binding pocket relative the crystal structure, was calculated using the US/H-REMD method. The results are then used to estimate the absolute binding free energy of calcium ion to Calbindin D9k. The tests demonstrate that the 2D US/H-REMD scheme greatly accelerates the configurational sampling of the binding pocket, thereby improving the convergence of the potential of mean force calculation.

The Influence of Different Mouthpieces on Impulse Oscillometry Results.

PubMed

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

2018-05-01

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

Magnetic Ordering under Strain and Spin-Peierls Dimerization in GeCuO3

NASA Astrophysics Data System (ADS)

Filippetti, Alessio; Fiorentini, Vincenzo

2007-05-01

Studying from first principles the competition between ferromagnetic (FM) and antiferromagnetic (AF) interactions in the charge-transfer-insulator GeCuO3, we predict that a small external pressure should switch the uniform AF ground state to FM, and estimate (using exchange parameters computed as a function of strain) the competing AF couplings and the transition temperature to the dimerized spin-Peierls state. Although idealized as a one-dimensional Heisenberg antiferromagnet, GeCuO3 is found to be influenced by nonideal geometry and side groups.

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.

Effective potential kinetic theory for strongly coupled plasmas

NASA Astrophysics Data System (ADS)

Baalrud, Scott D.; Daligault, Jérôme

2016-11-01

The effective potential theory (EPT) is a recently proposed method for extending traditional plasma kinetic and transport theory into the strongly coupled regime. Validation from experiments and molecular dynamics simulations have shown it to be accurate up to the onset of liquid-like correlation parameters (corresponding to Γ ≃ 10-50 for the one-component plasma, depending on the process of interest). Here, this theory is briefly reviewed along with comparisons between the theory and molecular dynamics simulations for self-diffusivity and viscosity of the one-component plasma. A number of new results are also provided, including calculations of friction coefficients, energy exchange rates, stopping power, and mobility. The theory is also cast in the Landau and Fokker-Planck kinetic forms, which may prove useful for enabling efficient kinetic computations.

Dimensionality effects on magnetic properties of FexCo1-x nanoclusters on Pt(1 1 1)

NASA Astrophysics Data System (ADS)

Miranda, I. P.; Igarashi, R. N.; Klautau, A. B.; Petrilli, H. M.

2017-11-01

The behavior of local magnetic moments and exchange coupling parameters of FexCo1-x nanostructures (nanowires and compact clusters) on the fcc Pt(1 1 1) surface is here investigated using the first-principles real-space RS-LMTO-ASA method, in the framework of the DFT. Different configurations of FexCo1-x trimers and heptamers on Pt(1 1 1) are considered, varying the positions and the concentration of Fe or Co atoms. We discuss the influence of dimensionality and stoichiometry changes on the magnetic properties, specially on the orbital moments, which are very important in establishing a nanoscopic understanding of delocalized electron systems. We demonstrate the existence of a strictly decreasing nonlinear trend of the average orbital moments with the Fe concentration for the compact clusters, different from what was found for FexCo1-x nanowires on Pt(1 1 1) and also for corresponding higher-dimensional systems (FexCo1-x monolayer on Pt(1 1 1) and FexCo1-x bulk). The average spin moments, however, are invariably described by a linear function with respect to stoichiometry. In all studied cases, the nearest neighbors exchange couplings have shown to be strongly ferromagnetic.

Efficiently reducing transition curvature in heat-assisted magnetic recording with state-of-the-art write heads

NASA Astrophysics Data System (ADS)

Vogler, Christoph; Abert, Claas; Bruckner, Florian; Suess, Dieter

2017-05-01

Curvatures of bit transitions on granular media are a serious problem for the read-back process. We address this fundamental issue and propose a possibility to efficiently reduce transition curvatures with state-of-the-art heat-assisted magnetic recording heads. We compare footprints of conventional with those of the proposed head design on different media, consisting of exchange coupled and single phase grains. Additionally, we investigate the impact of various recording parameters, such as the full width at half maximum (FWHM) of the applied heat pulse and the coercivity gradient near the write temperature of the recording grains. The footprints are calculated with a coarse grained model, based on the Landau-Lifshitz-Bloch equation. The presented simulations show a transition curvature reduction of up to 40%, in the case of a medium with exchange coupled grains and a heat pulse with a FWHM of 40 nm. We further give the reason for the straightening of the bit transitions, by means of basic considerations with regard to the effective recording time window of the write process. Besides the transition curvature reduction, the proposed head design yields an improvement of the transition jitter in both down-track and off-track directions.

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Analyzing energy-water exchange dynamics in the Thar desert

NASA Astrophysics Data System (ADS)

Raja, P.; Singh, Nilendu; Srinivas, C. V.; Singhal, Mohit; Chauhan, Pankaj; Singh, Maharaj; Sinha, N. K.

2017-07-01

Regions of strong land-atmosphere coupling will be more susceptible to the hydrological impacts in the intensifying hydrological cycle. In this study, micrometeorological experiments were performed to examine the land-atmosphere coupling strength over a heat low region (Thar desert, NW India), known to influence the Indian summer monsoon (ISM). Within the vortex of Thar desert heat low, energy-water exchange and coupling behavior were studied for 4 consecutive years (2011-2014) based on sub-hourly measurements of radiative-convective flux, state parameters and sub-surface thermal profiles using lead-lag analysis between various E-W balance components. Results indicated a strong (0.11-0.35) but variable monsoon season (July-September) land-atmosphere coupling events. Coupling strength declined with time, becomes negative beyond 10-day lag. Evapotranspiration (LE) influences rainfall at the monthly time-scale (20-40 days). Highly correlated monthly rainfall and LE anomalies (r = 0.55, P < 0.001) suggested a large precipitation memory linked to the local land surface state. Sensible heating (SH) during March and April are more strongly (r = 0.6-0.7) correlated to ISM rainfall than heating during May or June (r = 0.16-0.36). Analyses show strong and weak couplings among net radiation (Rn)-vapour pressure deficit (VPD), LE-VPD and Rn-LE switching between energy-limited to water-limited conditions. Consistently, +ve and -ve residual energy [(dE) = (Rn - G) - (SH + LE)] were associated with regional wet and dry spells respectively with a lead of 10-40 days. Dew deposition (18.8-37.9 mm) was found an important component in the annual surface water balance. Strong association of variation of LE and rainfall was found during monsoon at local-scale and with regional-scale LE (MERRA 2D) but with a lag which was more prominent at local-scale than at regional-scale. Higher pre-monsoon LE at local-scale as compared to low and monotonous variation in regional-scale LE led to hypothesize that excess energy and water vapour brought through advection caused by pre-monsoon rainfall might have been recycled through rainfall to compensate for early part of monsoon rainfall at local-scale. However, long-term measurements and isotope analysis would be able to strengthen this hypothesis. This study would fill the key gaps in the global flux studies and improve understanding on local E-W exchange pathways, responses and feedbacks.

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

NASA Astrophysics Data System (ADS)

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

2017-08-01

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

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

NASA Astrophysics Data System (ADS)

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

2013-08-01

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

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

NASA Astrophysics Data System (ADS)

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

2015-11-01

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

Non-conventional synchronization of weakly coupled active oscillators

NASA Astrophysics Data System (ADS)

Manevitch, L. I.; Kovaleva, M. A.; Pilipchuk, V. N.

2013-03-01

We present a new type of self-sustained vibrations in the fundamental physical model covering a broad area of applications from wave generation in radiophysics and nonlinear optics to the heart muscle contraction and eyesight disorder in biophysics. Such a diversity of applications is due to the universal physical phenomenon of synchronization. Previous studies of this phenomenon, originating from Huygens famous observation, are based mainly on the model of two weakly coupled Van der Pol oscillators and usually deal with their synchronization in the regimes close to nonlinear normal modes (NNMs). In this work, we show for the first time that, in the important case of threshold excitation, an alternative synchronization mechanism can develop when the conventional synchronization becomes impossible. We identify this mechanism as an appearance of dynamic attractor with the complete periodic energy exchange between the oscillators, which is the dissipative analogue of highly intensive beats in a conservative system. This type of motion is therefore opposite to the NNM-type synchronization with no energy exchange by definition. The analytical description of these vibrations employs the concept of Limiting Phase Trajectories (LPTs) introduced by one of the authors earlier for conservative systems. Finally, within the LPT approach, we describe the transition from the complete energy exchange between the oscillators to the energy localization mostly on one of the two oscillators. The localized mode is an attractor in the range of model parameters wherein the LPT as well as the in-phase and out-of-phase NNMs become unstable.

Evaluating the Performance of the ff99SB Force Field Based on NMR Scalar Coupling Data

PubMed Central

Wickstrom, Lauren; Okur, Asim; Simmerling, Carlos

2009-01-01

Abstract Force-field validation is essential for the identification of weaknesses in current models and the development of more accurate models of biomolecules. NMR coupling and relaxation methods have been used to effectively diagnose the strengths and weaknesses of many existing force fields. Studies using the ff99SB force field have shown excellent agreement between experimental and calculated order parameters and residual dipolar calculations. However, recent studies have suggested that ff99SB demonstrates poor agreement with J-coupling constants for short polyalanines. We performed extensive replica-exchange molecular-dynamics simulations on Ala3 and Ala5 in TIP3P and TIP4P-Ew solvent models. Our results suggest that the performance of ff99SB is among the best of currently available models. In addition, scalar coupling constants derived from simulations in the TIP4P-Ew model show a slight improvement over those obtained using the TIP3P model. Despite the overall excellent agreement, the data suggest areas for possible improvement. PMID:19651043

Perspectives of voltage control for magnetic exchange bias in multiferroic heterostructures

NASA Astrophysics Data System (ADS)

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

2017-04-01

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

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

DOE PAGES

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

2017-07-14

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

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

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

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

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

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

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

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

2015-11-15

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

Multiscale Models for the Two-Stream Instability

NASA Astrophysics Data System (ADS)

Joseph, Ilon; Dimits, Andris; Banks, Jeffrey; Berger, Richard; Brunner, Stephan; Chapman, Thomas

2017-10-01

Interpenetrating streams of plasma found in many important scenarios in nature and in the laboratory can develop kinetic two-stream instabilities that exchange momentum and energy between the streams. A quasilinear model for the electrostatic two-stream instability is under development as a component of a multiscale model that couples fluid simulations to kinetic theory. Parameters of the model will be validated with comparison to full kinetic simulations using LOKI and efficient strategies for numerical solution of the quasilinear model and for coupling to the fluid model will be discussed. Extending the kinetic models into the collisional regime requires an efficient treatment of the collision operator. Useful reductions of the collision operator relative to the full multi-species Landau-Fokker-Plank operator are being explored. These are further motivated both by careful consideration of the parameter orderings relevant to two-stream scenarios and by the particular 2D+2V phase space used in the LOKI code. Prepared for US DOE by LLNL under Contract DE-AC52-07NA27344 and LDRD project 17- ERD-081.

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

NASA Astrophysics Data System (ADS)

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

2014-03-01

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

A Bayesian Framework for Coupled Estimation of Key Unknown Parameters of Land Water and Energy Balance Equations

NASA Astrophysics Data System (ADS)

Farhadi, L.; Abdolghafoorian, A.

2015-12-01

The land surface is a key component of climate system. It controls the partitioning of available energy at the surface between sensible and latent heat, and partitioning of available water between evaporation and runoff. Water and energy cycle are intrinsically coupled through evaporation, which represents a heat exchange as latent heat flux. Accurate estimation of fluxes of heat and moisture are of significant importance in many fields such as hydrology, climatology and meteorology. In this study we develop and apply a Bayesian framework for estimating the key unknown parameters of terrestrial water and energy balance equations (i.e. moisture and heat diffusion) and their uncertainty in land surface models. These equations are coupled through flux of evaporation. The estimation system is based on the adjoint method for solving a least-squares optimization problem. The cost function consists of aggregated errors on state (i.e. moisture and temperature) with respect to observation and parameters estimation with respect to prior values over the entire assimilation period. This cost function is minimized with respect to parameters to identify models of sensible heat, latent heat/evaporation and drainage and runoff. Inverse of Hessian of the cost function is an approximation of the posterior uncertainty of parameter estimates. Uncertainty of estimated fluxes is estimated by propagating the uncertainty for linear and nonlinear function of key parameters through the method of First Order Second Moment (FOSM). Uncertainty analysis is used in this method to guide the formulation of a well-posed estimation problem. Accuracy of the method is assessed at point scale using surface energy and water fluxes generated by the Simultaneous Heat and Water (SHAW) model at the selected AmeriFlux stations. This method can be applied to diverse climates and land surface conditions with different spatial scales, using remotely sensed measurements of surface moisture and temperature states

A state interaction spin-orbit coupling density matrix renormalization group method

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

Sayfutyarova, Elvira R.; Chan, Garnet Kin-Lic

We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe{submore » 2}S{sub 2}(SCH{sub 3}){sub 4}]{sup 3−}, determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter.« less

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

NASA Astrophysics Data System (ADS)

Gräfenstein, Jürgen; Cremer, Dieter

2004-12-01

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

Coupled carbon-water exchange of the Amazon rain forest, I. Model description, parameterization and sensitivity analysis

NASA Astrophysics Data System (ADS)

Simon, E.; Meixner, F. X.; Ganzeveld, L.; Kesselmeier, J.

2005-04-01

Detailed one-dimensional multilayer biosphere-atmosphere models, also referred to as CANVEG models, are used for more than a decade to describe coupled water-carbon exchange between the terrestrial vegetation and the lower atmosphere. Within the present study, a modified CANVEG scheme is described. A generic parameterization and characterization of biophysical properties of Amazon rain forest canopies is inferred using available field measurements of canopy structure, in-canopy profiles of horizontal wind speed and radiation, canopy albedo, soil heat flux and soil respiration, photosynthetic capacity and leaf nitrogen as well as leaf level enclosure measurements made on sunlit and shaded branches of several Amazonian tree species during the wet and dry season. The sensitivity of calculated canopy energy and CO2 fluxes to the uncertainty of individual parameter values is assessed. In the companion paper, the predicted seasonal exchange of energy, CO2, ozone and isoprene is compared to observations.

A bi-modal distribution of leaf area density with a total leaf area index of 6 is inferred from several observations in Amazonia. Predicted light attenuation within the canopy agrees reasonably well with observations made at different field sites. A comparison of predicted and observed canopy albedo shows a high model sensitivity to the leaf optical parameters for near-infrared short-wave radiation (NIR). The predictions agree much better with observations when the leaf reflectance and transmission coefficients for NIR are reduced by 25-40%. Available vertical distributions of photosynthetic capacity and leaf nitrogen concentration suggest a low but significant light acclimation of the rain forest canopy that scales nearly linearly with accumulated leaf area.

Evaluation of the biochemical leaf model, using the enclosure measurements, showed that recommended parameter values describing the photosynthetic light response, have to be optimized. Otherwise, predicted net assimilation is overestimated by 30-50%. Two stomatal models have been tested, which apply a well established semi-empirical relationship between stomatal conductance and net assimilation. Both models differ in the way they describe the influence of humidity on stomatal response. However, they show a very similar performance within the range of observed environmental conditions. The agreement between predicted and observed stomatal conductance rates is reasonable. In general, the leaf level data suggests seasonal physiological changes, which can be reproduced reasonably well by assuming increased stomatal conductance rates during the wet season, and decreased assimilation rates during the dry season.

The sensitivity of the predicted canopy fluxes of energy and CO2 to the parameterization of canopy structure, the leaf optical parameters, and the scaling of photosynthetic parameters is relatively low (1-12%), with respect to parameter uncertainty. In contrast, modifying leaf model parameters within their uncertainty range results in much larger changes of the predicted canopy net fluxes (5-35%).

Coupled carbon-water exchange of the Amazon rain forest, I. Model description, parameterization and sensitivity analysis

NASA Astrophysics Data System (ADS)

Simon, E.; Meixner, F. X.; Ganzeveld, L.; Kesselmeier, J.

2005-09-01

Detailed one-dimensional multilayer biosphere-atmosphere models, also referred to as CANVEG models, are used for more than a decade to describe coupled water-carbon exchange between the terrestrial vegetation and the lower atmosphere. Within the present study, a modified CANVEG scheme is described. A generic parameterization and characterization of biophysical properties of Amazon rain forest canopies is inferred using available field measurements of canopy structure, in-canopy profiles of horizontal wind speed and radiation, canopy albedo, soil heat flux and soil respiration, photosynthetic capacity and leaf nitrogen as well as leaf level enclosure measurements made on sunlit and shaded branches of several Amazonian tree species during the wet and dry season. The sensitivity of calculated canopy energy and CO2 fluxes to the uncertainty of individual parameter values is assessed. In the companion paper, the predicted seasonal exchange of energy, CO2, ozone and isoprene is compared to observations.

A bi-modal distribution of leaf area density with a total leaf area index of 6 is inferred from several observations in Amazonia. Predicted light attenuation within the canopy agrees reasonably well with observations made at different field sites. A comparison of predicted and observed canopy albedo shows a high model sensitivity to the leaf optical parameters for near-infrared short-wave radiation (NIR). The predictions agree much better with observations when the leaf reflectance and transmission coefficients for NIR are reduced by 25-40%. Available vertical distributions of photosynthetic capacity and leaf nitrogen concentration suggest a low but significant light acclimation of the rain forest canopy that scales nearly linearly with accumulated leaf area.

Evaluation of the biochemical leaf model, using the enclosure measurements, showed that recommended parameter values describing the photosynthetic light response, have to be optimized. Otherwise, predicted net assimilation is overestimated by 30-50%. Two stomatal models have been tested, which apply a well established semi-empirical relationship between stomatal conductance and net assimilation. Both models differ in the way they describe the influence of humidity on stomatal response. However, they show a very similar performance within the range of observed environmental conditions. The agreement between predicted and observed stomatal conductance rates is reasonable. In general, the leaf level data suggests seasonal physiological changes, which can be reproduced reasonably well by assuming increased stomatal conductance rates during the wet season, and decreased assimilation rates during the dry season.

The sensitivity of the predicted canopy fluxes of energy and CO2 to the parameterization of canopy structure, the leaf optical parameters, and the scaling of photosynthetic parameters is relatively low (1-12%), with respect to parameter uncertainty. In contrast, modifying leaf model parameters within their uncertainty range results in much larger changes of the predicted canopy net fluxes (5-35%).

Molecular dynamic heterogeneity of confined lipid films by 1H magnetization-exchange nuclear magnetic resonance

NASA Astrophysics Data System (ADS)

Buda, A.; Demco, D. E.; Jagadeesh, B.; Blümich, B.

2005-01-01

The molecular dynamic heterogeneity of monolayer to submonolayer thin lecithin films confined to submicron cylindrical pores were investigated by 1H magnetization exchange nuclear magnetic resonance. In this experiment a z-magnetization gradient was generated by a double-quantum dipolar filter. The magnetization-exchange decay and buildup curves were interpreted with the help of a theoretical model based on the approximation of a one-dimensional spin-diffusion process in a three-domain morphology. The dynamic heterogeneity of the fatty acid chains and the effects of the surface area per molecule, the diameter of the pores, and the temperature were characterized with the help of local spin-diffusion coefficients. The effect of various parameters on the molecular dynamics of the mobile region of the fatty acid chains was quantified by introducing an ad hoc Gaussian distribution function of the 1H residual dipolar couplings. For the lipid films investigated in this study, the surface induced order and the geometrical confinement affect the chain dynamics of the entire molecule. Therefore, each part of the chain independently reflects the effect of surface coverage, pore size, and temperature.

Hybrid density functional study of structural, bonding, and electronic properties of the manganite series La1-xCaxMnO3 (x =0,1/4,1)

NASA Astrophysics Data System (ADS)

Korotana, R.; Mallia, G.; Gercsi, Z.; Liborio, L.; Harrison, N. M.

2014-05-01

Hybrid-exchange density functional theory calculations are carried out to determine the effects of A-site doping on the electronic and magnetic properties of the manganite series La1-xCaxMnO3. This study focuses on the ground state of an ordered Ca occupancy in a periodic structure. It is shown that the hybrid-exchange functional, Becke three-parameter Lee-Yang-Parr (B3LYP), provides an accurate and consistent description of the electronic structure for LaMnO3, CaMnO3, and La0.75Ca0.25MnO3. We have quantified the relevant structural, magnetic, and electronic energy contributions to the stability of the doped compound. An insight into the exchange coupling mechanism for the low hole density region of the phase diagram, where a polaron (anti-Jahn-Teller) forms, is also provided. This study completes a microscopic description of the lightly doped insulator with an antiferromagnetic-to-ferromagnetic and metal-to-insulator transition.

Evaluation of the exchange interaction and crystal fields in a prototype Dy2 SMM

NASA Astrophysics Data System (ADS)

Zhang, Qing; Sarachik, Myriam; Baker, Michael; Chen, Yizhang; Kent, Andrew; Pineda, Eufemio; McInnes, Eric

In order to gain an understanding of the INS and magnetization data obtained for Dy2, the simplest member of a newly synthesized family of dysprosium-based molecular magnets, we report on calculations of the magnetic behavior of a Dy2 cluster with the formula [hqH2][Dy2(hq)4(NO3)3].MeOH. The molecular complex contains one high symmetry Dy(III) ion and one low symmetry Dy(III) ion. Our calculations suggest that exchange coupling between the two ions controls the behavior of the magnetization at low temperature, while the crystal field of the low symmetry Dy(III) ion controls the behavior at higher temperature. A point charge electrostatic model, based on crystallographic coordinates, provides a starting point for the determination of the crystal field. Parameters in these calculations are adjusted to provide best fits to inelastic neutron scattering data (INS) and low temperature magnetometry: the INS measurements access crystal field energies and low temperature magnetization probes the Dy-Dy exchange interaction. Work supported by ARO W911NF-13-1-1025 (CCNY) and NSF-DMR-1309202 (NYU).

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

NASA Astrophysics Data System (ADS)

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

2014-12-01

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

Numerical Study of a 10 K Two Stage Pulse Tube Cryocooler with Precooling Inside the Pulse Tube

NASA Astrophysics Data System (ADS)

Xiaomin, Pang; Xiaotao, Wang; Wei, Dai; Jianyin, Hu; Ercang, Luo

2017-02-01

High efficiency cryocoolers working below 10 K have many applications such as cryo-pump, superconductor cooling and cryogenic electronics. This paper presents a thermally coupled two-stage pulse tube cryocooler system and its numeric analysis. The simulation results indicate that temperature distribution in the pulse tube has a significant impact on the system performance. So a precooling heat exchanger is put inside the second stage pulse tube for a deep investigation on its influence on the system performance. The influences of operating parameters such as precooling temperature, location of the precooling heat exchanger are discussed. Comparison of energy losses apparently show the advantages of the configuration which leads to an improvement on the efficiency. Finally, the cryocooler is predicted to be able to reach a relative Carnot efficiency of 10.7% at 10 K temperature.

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

NASA Astrophysics Data System (ADS)

Motlagh, H. Nakhaei; Rezaei, G.

2018-01-01

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

Mixed-pairing superconductivity in 5 d Mott insulators with antisymmetric exchange: Application to Sr2IrO4

NASA Astrophysics Data System (ADS)

Zare, Mohammad-Hossein; Biderang, Mehdi; Akbari, Alireza

2017-11-01

We study the symmetry of the potential superconducting order parameter in 5 d Mott insulators with an eye toward hole-doped Sr2IrO4 . Using a mean-field method, a mixed singlet-triplet superconductivity, d +p , is observed due to the antisymmetric exchange originating from a quasi-spin-orbit coupling. Our calculation on ribbon geometry shows the possible existence of the topologically protected edge states, because of the nodal structure of the superconducting gap. These edge modes are spin polarized and emerge as zero-energy flat bands, supporting a symmetry-protected Majorana state, verified by evaluation of the winding number and Z2 topological invariant. At the end, a possible experimental approach for observation of these edge states and determination of the superconducting gap symmetry is discussed based on the quasiparticle interference technique.

Existence of diproton-like particles in 3+1 lattice QCD with two flavors and strong coupling

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

Faria da Veiga, Paulo A.; O'Carroll, Michael; Neto, A. Francisco

2011-02-01

Starting from quarks, gluons, and their dynamics, we consider the existence of two-baryon bound states of total isospin I=1 in an imaginary-time formulation of a strongly coupled 3+1-dimensional SU(3){sub c} lattice QCD with two flavors and 4x4 spin matrices, defined using the Wilson action. For a small hopping parameter {kappa}>0 and a much smaller gauge coupling 0<{beta}<<{kappa}<<1 (heavy quarks and large glueball mass), using a ladder approximation to a lattice Bethe-Salpeter equation, diproton-like bound states are found in the I=1 isospin sector, with asymptotic masses -6ln{kappa} and binding energies of order {kappa}{sup 2}. By isospin symmetry, for each diproton theremore » is also a dineutron bound state with the same mass and binding energy. The dominant two-baryon interaction is an energy-independent spatial range-one potential with an O({kappa}{sup 2}) strength. There is also an attraction arising from gauge field correlations associated with six overlapping bonds, but it is subdominant. The overall range-one potential results from a quark-antiquark exchange with no meson exchange interpretation (wrong spin indices). The repulsive or attractive nature of the interaction does depend on the isospin and spin of the two-baryon states. A novel representation in term of permanents is obtained for the spin, isospin interaction between the baryons, which is valid for any isospin sector.« less

[Mo2(CN)11]:5- A detailed description of ligand-field spectra and magnetic properties by first-principles calculations.

PubMed

Hendrickx, Marc F A; Clima, S; Chibotaru, L F; Ceulemans, A

2005-10-06

An ab initio multiconfigurational approach has been used to calculate the ligand-field spectrum and magnetic properties of the title cyano-bridged dinuclear molybdenum complex. The rather large magnetic coupling parameter J for a single cyano bridge, as derived experimentally for this complex by susceptibility measurements, is confirmed to a high degree of accuracy by our CASPT2 calculations. Its electronic structure is rationalized in terms of spin-spin coupling between the two constituent hexacyano-monomolybdate complexes. An in-depth analysis on the basis of Anderson's kinetic exchange theory provides a qualitative picture of the calculated CASSCF antiferromagnetic ground-state eigenvector in the Mo dimer. Dynamic electron correlations as incorporated into our first-principles calculations by means of the CASPT2 method are essential to obtain quantitative agreement between theory and experiment.

Strain manipulation of Majorana fermions in graphene armchair nanoribbons

NASA Astrophysics Data System (ADS)

Wang, Zhen-Hua; Castro, Eduardo V.; Lin, Hai-Qing

2018-01-01

Graphene nanoribbons with armchair edges are studied for externally enhanced but realistic parameter values: enhanced Rashba spin-orbit coupling due to proximity to a transition-metal dichalcogenide, such as WS2, and enhanced Zeeman field due to exchange coupling with a magnetic insulator, such as EuS under an applied magnetic field. The presence of s -wave superconductivity, induced either by proximity or by decoration with alkali-metal atoms, such as Ca or Li, leads to a topological superconducting phase with Majorana end modes. The topological phase is highly sensitive to the application of uniaxial strain with a transition to the trivial state above a critical strain well below 0.1%. This sensitivity allows for real-space manipulation of Majorana fermions by applying nonuniform strain profiles. Similar manipulation is also possible by applying an inhomogeneous Zeeman field or chemical potential.

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

Santhanagopalan, Shriram; White, Ralph E.

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

Bidirectional private key exchange using delay-coupled semiconductor lasers.

PubMed

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

2016-06-15

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

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

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

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

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

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

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

NASA Astrophysics Data System (ADS)

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

2015-07-01

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

Progress in remote sensing of global land surface heat fluxes and evaporations with a turbulent heat exchange parameterization method

NASA Astrophysics Data System (ADS)

Chen, Xuelong; Su, Bob

2017-04-01

Remote sensing has provided us an opportunity to observe Earth land surface with a much higher resolution than any of GCM simulation. Due to scarcity of information for land surface physical parameters, up-to-date GCMs still have large uncertainties in the coupled land surface process modeling. One critical issue is a large amount of parameters used in their land surface models. Thus remote sensing of land surface spectral information can be used to provide information on these parameters or assimilated to decrease the model uncertainties. Satellite imager could observe the Earth land surface with optical, thermal and microwave bands. Some basic Earth land surface status (land surface temperature, canopy height, canopy leaf area index, soil moisture etc.) has been produced with remote sensing technique, which already help scientists understanding Earth land and atmosphere interaction more precisely. However, there are some challenges when applying remote sensing variables to calculate global land-air heat and water exchange fluxes. Firstly, a global turbulent exchange parameterization scheme needs to be developed and verified, especially for global momentum and heat roughness length calculation with remote sensing information. Secondly, a compromise needs to be innovated to overcome the spatial-temporal gaps in remote sensing variables to make the remote sensing based land surface fluxes applicable for GCM model verification or comparison. A flux network data library (more 200 flux towers) was collected to verify the designed method. Important progress in remote sensing of global land flux and evaporation will be presented and its benefits for GCM models will also be discussed. Some in-situ studies on the Tibetan Plateau and problems of land surface process simulation will also be discussed.

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

NASA Astrophysics Data System (ADS)

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

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

Valence, exchange interaction, and location of Mn ions in polycrystalline M n x G a 1 - x N ( x ≤ 0.04 )

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

Furrer, A.; Kramer, K. W.; Podlesnyak, A.

In this paper, we present an experimental study for polycrystalline samples of the diluted magnetic semiconductormore » $$\\mathrm{M}{\\mathrm{n}}_{x}\\mathrm{G}{\\mathrm{a}}_{1{-}x}\\mathrm{N}(x{\\le}0.04)$$ in order to address some of the existing controversial issues. X-ray and neutron diffraction, x-ray absorption near-edge structure, and electron paramagnetic resonance experiments were used to characterize the structural, electronic, and magnetic properties of the samples, and inelastic neutron scattering was employed to determine the magnetic excitations associated with Mn monomers and dimers. Our main conclusions are as follows: (i) The valence of the Mn ions is $2+$. (ii) The $$\\mathrm{M}{\\mathrm{n}}^{2+}$$ ions experience a substantial single-ion axial anisotropy with parameter D = 0.027(3) meV. (iii) Nearest-neighbor $$\\mathrm{M}{\\mathrm{n}}^{2+}$$ ions are coupled antiferromagnetically. Finally, the exchange parameter $$J={-}0.140(7)\\mathrm{meV}$$ is independent of the Mn content $x$; i.e., there is no evidence for hole-induced modifications of $J$ towards a potentially high Curie temperature postulated in the literature.« less

Valence, exchange interaction, and location of Mn ions in polycrystalline M n x G a 1 - x N ( x ≤ 0.04 )

DOE PAGES

Furrer, A.; Kramer, K. W.; Podlesnyak, A.; ...

2018-04-10

In this paper, we present an experimental study for polycrystalline samples of the diluted magnetic semiconductormore » $$\\mathrm{M}{\\mathrm{n}}_{x}\\mathrm{G}{\\mathrm{a}}_{1{-}x}\\mathrm{N}(x{\\le}0.04)$$ in order to address some of the existing controversial issues. X-ray and neutron diffraction, x-ray absorption near-edge structure, and electron paramagnetic resonance experiments were used to characterize the structural, electronic, and magnetic properties of the samples, and inelastic neutron scattering was employed to determine the magnetic excitations associated with Mn monomers and dimers. Our main conclusions are as follows: (i) The valence of the Mn ions is $2+$. (ii) The $$\\mathrm{M}{\\mathrm{n}}^{2+}$$ ions experience a substantial single-ion axial anisotropy with parameter D = 0.027(3) meV. (iii) Nearest-neighbor $$\\mathrm{M}{\\mathrm{n}}^{2+}$$ ions are coupled antiferromagnetically. Finally, the exchange parameter $$J={-}0.140(7)\\mathrm{meV}$$ is independent of the Mn content $x$; i.e., there is no evidence for hole-induced modifications of $J$ towards a potentially high Curie temperature postulated in the literature.« less

Quantifying hyporheic exchange at high spatial resolution using natural temperature variations along a first-order stream

NASA Astrophysics Data System (ADS)

Westhoff, M. C.; Gooseff, M. N.; Bogaard, T. A.; Savenije, H. H. G.

2011-10-01

Hyporheic exchange is an important process that underpins stream ecosystem function, and there have been numerous ways to characterize and quantify exchange flow rates and hyporheic zone size. The most common approach, using conservative stream tracer experiments and 1-D solute transport modeling, results in oversimplified representations of the system. Here we present a new approach to quantify hyporheic exchange and the size of the hyporheic zone (HZ) using high-resolution temperature measurements and a coupled 1-D transient storage and energy balance model to simulate in-stream water temperatures. Distributed temperature sensing was used to observe in-stream water temperatures with a spatial and temporal resolution of 2 and 3 min, respectively. The hyporheic exchange coefficient (which describes the rate of exchange) and the volume of the HZ were determined to range between 0 and 2.7 × 10-3 s-1 and 0 and 0.032 m3 m-1, respectively, at a spatial resolution of 1-10 m, by simulating a time series of in-stream water temperatures along a 565 m long stretch of a small first-order stream in central Luxembourg. As opposed to conventional stream tracer tests, two advantages of this approach are that exchange parameters can be determined for any stream segment over which data have been collected and that the depth of the HZ can be estimated as well. Although the presented method was tested on a small stream, it has potential for any stream where rapid (in regard to time) temperature change of a few degrees can be obtained.

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

PubMed

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

2009-03-01

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

Thermal management systems and methods

DOEpatents

Gering, Kevin L.; Haefner, Daryl R.

2006-12-12

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

Ultrafast spin dynamics and switching via spin transfer torque in antiferromagnets with weak ferromagnetism

PubMed Central

Kim, Tae Heon; Grünberg, Peter; Han, Song Hee; Cho, Beongki

2016-01-01

The spin-torque driven dynamics of antiferromagnets with Dzyaloshinskii-Moriya interaction (DMI) were investigated based on the Landau-Lifshitz-Gilbert-Slonczewski equation with antiferromagnetic and ferromagnetic order parameters (l and m, respectively). We demonstrate that antiferromagnets including DMI can be described by a 2-dimensional pendulum model of l. Because m is coupled with l, together with DMI and exchange energy, close examination of m provides fundamental understanding of its dynamics in linear and nonlinear regimes. Furthermore, we discuss magnetization reversal as a function of DMI and anisotropy energy induced by a spin current pulse. PMID:27713522

Reversal magnetization, spin reorientation, and exchange bias in YCr O3 doped with praseodymium

NASA Astrophysics Data System (ADS)

Durán, A.; Escamilla, R.; Escudero, R.; Morales, F.; Verdín, E.

2018-01-01

Crystal structure, thermal properties, and magnetic properties were studied systematically in Y1 -xP rxCr O3 with 0.0 ≤x ≤0.3 compositions. Magnetic susceptibility and specific-heat measurements show an increase in the antiferromagnetic transition temperature (TN) as Pr is substituted in the Y sites and notable magnetic features are observed below TN. Strong coupling between magnetic and crystalline parameters is observed in a small range of Pr compositions. A small perturbation in the lattice parameters by a Pr ion is sufficient to induce a spin-reorientation transition followed by magnetization reversal to finally induce the exchange-bias effect. The spin-reorientation temperature (TSR) is increased from 35 to 149 K for 0.025 ≤x ≤0.1 compositions. It is found that the Cr spin sublattice rotates continuously from TSR to a new spin configuration at lower temperature. In addition, magnetization reversal is observed at T*˜35 K for x =0.05 up to T*˜63 K for x =0.20 composition. The M -H curves show a negative exchange-bias effect induced by Pr ions, which are observed below 100 K and are more intense at 5 K. At 10 K, the magnetic contribution of the specific heat as well as the ZFC magnetization show the rise of a peak with increasing Pr content. The magnetic anomaly could be associated with the freezing of the Pr magnetic moment randomly distributed at the 4 c crystallographic site. A clear correspondence between spin reorientation, magnetization reversal, and exchange-bias anisotropy with the tilting and octahedral distortion is also discussed.

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

NASA Astrophysics Data System (ADS)

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

2015-09-01

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

Angular dependence of spin-orbit spin-transfer torques

NASA Astrophysics Data System (ADS)

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

2015-04-01

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

Strong electron-hole exchange in coherently coupled quantum dots.

PubMed

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

2008-03-14

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

Ligand effects on the ferro- to antiferromagnetic exchange ratio in bis(o-semiquinonato)copper(II).

PubMed

Ovcharenko, Victor I; Gorelik, Elena V; Fokin, Sergey V; Romanenko, Galina V; Ikorskii, Vladimir N; Krashilina, Anna V; Cherkasov, Vladimir K; Abakumov, Gleb A

2007-08-29

Heterospin complexes [Cu(SQ)2Py].C7H8, Cu(SQ)2DABCO, and [Cu(SQ)2NIT-mPy].C6H6, where Cu(SQ)2 is bis(3,6-di-tert-butyl-o-benzosemiquinonato)copper(II), DABCO is 1,4-diazabicyclo(2,2,2)octane, and NIT-mPy is the nitronyl nitroxide 2-(pyridin-3-yl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole-3-oxide-1-oxyl, have been synthesized. The molecules of these complexes have a specific combination of the intramolecular ferro- and antiferromagnetic exchange interactions between the odd electrons of Cu(II) and SQ ligands, characterized by large exchange coupling parameters |J| approximately 100-300 cm(-1). X-ray and magnetochemical studies of a series of mixed-ligand compounds revealed that an extra ligand (Py, NIT-mPy, or DABCO) coordinated to the metal atom produces a dramatic effect on the magnetic properties of the complex, changing the multiplicity of the ground state. Quantum chemical analysis of magnetostructural correlations showed that the energy of the antiferromagnetic exchange interaction between the odd electrons of the SQ ligands in the Cu(SQ)2 bischelate is extremely sensitive to both the nature of the extra ligand and structural distortions of the coordination unit, arising from extra ligand coordination.

Long-term risk in a recently active volcanic system: Evaluation of doses and indoor radiological risk in the quaternary Vulsini Volcanic District (Central Italy)

NASA Astrophysics Data System (ADS)

Capaccioni, B.; Cinelli, G.; Mostacci, D.; Tositti, L.

2012-12-01

Volcanic rocks in the Vulsini Volcanic District (Central Italy) contain high concentrations of 238U, 232Th and 40K due to subduction-related metasomatic enrichment of incompatible elements in the mantle source coupled with magma differentiation within the upper crust. Due to their favorable mechanical properties they have been extensively used for construction since the Etruscan age. In the old buildings of the Bolsena village, one of the most populated ancient village in the area, the major source of indoor radioactivity is 222Rn, a radioactive noble gas descendant of 238U. Direct 222Rn indoor measurements have detected extremely high values in the old center due to the combined effect of building materials, radon fluxes from the volcanic basement and low air exchange rates. In these cases the evaluated risk of developing lung cancer within a 75 year lifetime reaches up to 40% for ever smokers. Simulations of "standard rooms" built with different tuffs and lavas collected from the Vulsini Volcanic District have also provided estimations of the effective doses and lifetime risk for radiogenic cancer. Other than by the method adopted for calculation, the total evaluated risk for each volcanic rock depends on different parameters, such as: radionuclide content, radon emanation power, occupancy factor and air exchange rate. Occupancy factor and air exchange rate appear as the only controlling parameters able to mitigate the indoor radiological risk.

LakeVOC; A Deterministic Model to Estimate Volatile Organic Compound Concentrations in Reservoirs and Lakes

USGS Publications Warehouse

Bender, David A.; Asher, William E.; Zogorski, John S.

2003-01-01

This report documents LakeVOC, a model to estimate volatile organic compound (VOC) concentrations in lakes and reservoirs. LakeVOC represents the lake or reservoir as a two-layer system and estimates VOC concentrations in both the epilimnion and hypolimnion. The air-water flux of a VOC is characterized in LakeVOC in terms of the two-film model of air-water exchange. LakeVOC solves the system of coupled differential equations for the VOC concentration in the epilimnion, the VOC concentration in the hypolimnion, the total mass of the VOC in the lake, the volume of the epilimnion, and the volume of the hypolimnion. A series of nine simulations were conducted to verify LakeVOC representation of mixing, dilution, and gas exchange characteristics in a hypothetical lake, and two additional estimates of lake volume and MTBE concentrations were done in an actual reservoir under environmental conditions. These 11 simulations showed that LakeVOC correctly handled mixing, dilution, and gas exchange. The model also adequately estimated VOC concentrations within the epilimnion in an actual reservoir with daily input parameters. As the parameter-input time scale increased (from daily to weekly to monthly, for example), the differences between the measured-averaged concentrations and the model-estimated concentrations generally increased, especially for the hypolimnion. This may be because as the time scale is increased from daily to weekly to monthly, the averaging of model inputs may cause a loss of detail in the model estimates.

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

Treesearch

Ned Nikolova; Karl F. Zeller

2003-01-01

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

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

DOE PAGES

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

2016-04-01

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

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

PubMed

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

2012-03-08

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

Pipe connector

DOEpatents

Sullivan, Thomas E.; Pardini, John A.

1978-01-01

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

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

NASA Astrophysics Data System (ADS)

Ciechan, A.; Bogusławski, P.

2018-05-01

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

Three dimensional dynamics of a flexible Motorised Momentum Exchange Tether

NASA Astrophysics Data System (ADS)

Ismail, N. A.; Cartmell, M. P.

2016-03-01

This paper presents a new flexural model for the three dimensional dynamics of the Motorised Momentum Exchange Tether (MMET) concept. This study has uncovered the relationships between planar and nonplanar motions, and the effect of the coupling between these two parameters on pragmatic circular and elliptical orbits. The tether sub-spans are modelled as stiffened strings governed by partial differential equations of motion, with specific boundary conditions. The tether sub-spans are flexible and elastic, thereby allowing three dimensional displacements. The boundary conditions lead to a specific frequency equation and the eigenvalues from this provide the natural frequencies of the orbiting flexible motorised tether when static, accelerating in monotonic spin, and at terminal angular velocity. A rotation transformation matrix has been utilised to get the position vectors of the system's components in an assumed inertial frame. Spatio-temporal coordinates are transformed to modal coordinates before applying Lagrange's equations, and pre-selected linear modes are included to generate the equations of motion. The equations of motion contain inertial nonlinearities which are essentially of cubic order, and these show the potential for intricate intermodal coupling effects. A simulation of planar and non-planar motions has been undertaken and the differences in the modal responses, for both motions, and between the rigid body and flexible models are highlighted and discussed.

Sensitivity to charged scalars in B → D (*) τν τ and B → τν τ decays

NASA Astrophysics Data System (ADS)

Celis, Alejandro; Jung, Martin; Li, Xin-Qiang; Pich, Antonio

2013-01-01

We analyze the recent experimental evidence for an excess of τ -lepton production in several exclusive semileptonic B-meson decays in the context of two-Higgs-doublet models. These decay modes are sensitive to the exchange of charged scalars and constrain strongly their Yukawa interactions. While the usual Type-II scenario cannot accommodate the recent BaBar data, this is possible within more general models in which the charged-scalar couplings to up-type quarks are not as suppressed. Both the B → D (*) τν τ and the B → τν τ data can be fitted within the framework of the Aligned Two-Higgs-Doublet Model, but the resulting parameter ranges are in conflict with the constraints from leptonic charm decays. This could indicate a departure from the family universality of the Yukawa couplings, beyond their characteristic fermion mass dependence. We discuss several new observables that are sensitive to a hypothetical charged-scalar contribution, demonstrating that they are well suited to distinguish between different scenarios of new physics in the scalar sector, and also between this group and models with different Dirac structures; their experimental study would therefore shed light on the relevance of scalar exchanges in semileptonic bto c{tau-}{{overline{ν}}_{tau }} transitions.

Spintronics with multiferroics

NASA Astrophysics Data System (ADS)

Béa, H.; Gajek, M.; Bibes, M.; Barthélémy, A.

2008-10-01

In this paper, we review the recent research on the functionalization of multiferroics for spintronics applications. We focus more particularly on antiferromagnetic and ferroelectric BiFeO3 and its integration in several types of architectures. For instance, when used as a tunnel barrier, BiFeO3 allows the observation of a large tunnel magnetoresistance with Co and (La,Sr)MnO3 ferromagnetic electrodes. Also, its antiferromagnetic and magnetoelectric properties have been exploited to induce an exchange coupling with a ferromagnet. The mechanisms of such an exchange coupling open ways to electrically control magnetization and possibly the logic state of spintronics devices. We also discuss recent results concerning the use of ferromagnetic and ferroelectric (La,Bi)MnO3 as an active tunnel barrier in magnetic tunnel junctions with Au and (La,Sr)MnO3 electrodes. A four-resistance-state device has been obtained, with two states arising from a spin filtering effect due to the ferromagnetic character of the barrier and two resulting from the ferroelectric behavior of the (La,Bi)MnO3 ultrathin film. These results show that the additional degree of freedom provided by the ferroelectric polarization brings novel functionalities to spintronics, either as a extra order parameter for multiple-state memory elements, or as a handle for gate-controlled magnetic memories.

Dynamical coupled-channel model of meson production reactions in the nucleon resonance region.

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

Matsuyama, A.; Sato, T.; Lee, T.-S. H.

A dynamical coupled-channel model is presented for investigating the nucleon resonances (N*) in the meson production reactions induced by pions and photons. Our objective is to extract the N* parameters and to investigate the meson production reaction mechanisms for mapping out the quark-gluon substructure of N* from the data. The model is based on an energy-independent Hamiltonian which is derived from a set of Lagrangians by using a unitary transformation method. The constructed model Hamiltonian consists of (a) {Gamma}V for describing the vertex interactions N*{leftrightarrow}MB,{pi}{pi}N with MB={gamma}N,{pi}N,{epsilon}N,{pi}{Delta},{rho}N,{sigma}N, and {rho}{leftrightarrow}{pi}{pi} and {sigma}{leftrightarrow}{pi}{pi}, (b) v22 for the non-resonant MB{yields}M'B' and {pi}{pi}{yields}{pi}{pi} interactions,more » (c) vMB,{pi}{pi}N for the non-resonant MB{yields}{pi}{pi}N transitions, and (d) v{pi}{pi}N,{pi}{pi}N for the non-resonant {pi}{pi}N{yields}{pi}{pi}N interactions. By applying the projection operator techniques, we derive a set of coupled-channel equations which satisfy the unitarity conditions within the channel space spanned by the considered two-particle MB states and the three-particle {pi}{pi}N state. The resulting amplitudes are written as a sum of non-resonant and resonant amplitudes such that the meson cloud effects on the N* decay can be explicitly calculated for interpreting the extracted N* parameters in terms of hadron structure calculations. We present and explain in detail a numerical method based on a spline-function expansion for solving the resulting coupled-channel equations which contain logarithmically divergentone-particle-exchange driving terms {sup (E)}{sub M B, M' B'} resulted from the {pi}{pi}N unitarity cut. This method is convenient, and perhaps more practical and accurate than the commonly employed methods of contour rotation/deformation, for calculating the two-pion production observables. For completeness in explaining our numerical procedures, we also present explicitly the formula for efficient calculations of a very large number of partial-wave matrix elements which are the input to the coupled-channel equations. Results for two pion photo-production are presented to illustrate the dynamical consequence of the one-particle-exchange driving term Z{sup (E)}{sub M B, M' B'} of the coupled-channel equations. We show that this mechanism, which contains the effects due to {pi}{pi}N unitarity cut, can generate rapidly varying structure in the reaction amplitudes associated with the unstable particle channels {pi}{Delta}, {rho}N, and {sigma}N, in agreement with the analysis of Aaron and Amado [Phys. Rev. D13 (1976) 2581]. It also has large effects in determining the two-pion production cross sections. Our results indicate that cautions must be taken to interpret the N* parameters extracted from using models which do not include {pi}{pi}N cut effects. Strategies for performing a complete dynamical coupled-channel analysis of all of available data of meson photo-production and electro-production are discussed.« less

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

NASA Technical Reports Server (NTRS)

Greene, William D. (Inventor)

2008-01-01

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

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

NASA Astrophysics Data System (ADS)

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

2017-06-01

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

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

NASA Astrophysics Data System (ADS)

Zhang, Yi-Quan; Luo, Cheng-Lin

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

Interfacial magnetism and exchange coupling in BiFeO3-CuO nanocomposite.

PubMed

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

2013-12-20

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

Extent of Fock-exchange mixing for a hybrid van der Waals density functional?

NASA Astrophysics Data System (ADS)

Jiao, Yang; Schröder, Elsebeth; Hyldgaard, Per

2018-05-01

The vdW-DF-cx0 exchange-correlation hybrid design [K. Berland et al., J. Chem. Phys. 146, 234106 (2017)] has a truly nonlocal correlation component and aims to facilitate concurrent descriptions of both covalent and non-covalent molecular interactions. The vdW-DF-cx0 design mixes a fixed ratio, a, of the Fock exchange into the consistent-exchange van der Waals density functional, vdW-DF-cx [K. Berland and P. Hyldgaard, Phys. Rev. B 89, 035412 (2014)]. The mixing value a is sometimes taken as a semi-empirical parameter in hybrid formulations. Here, instead, we assert a plausible optimum average a value for the vdW-DF-cx0 design from a formal analysis; A new, independent determination of the mixing a is necessary since the Becke fit [A. D. Becke, J. Chem. Phys. 98, 5648 (1993)], yielding a' = 0.2, is restricted to semilocal correlation and does not reflect non-covalent interactions. To proceed, we adapt the so-called two-legged hybrid construction [K. Burke et al., Chem. Phys. Lett. 265, 115 (1997)] to a starting point in the vdW-DF-cx functional. For our approach, termed vdW-DF-tlh, we estimate the properties of the adiabatic-connection specification of the exact exchange-correlation functional, by combining calculations of the Fock exchange and of the coupling-constant variation in vdW-DF-cx. We find that such vdW-DF-tlh hybrid constructions yield accurate characterizations of molecular interactions (even if they lack self-consistency). The accuracy motivates trust in the vdW-DF-tlh determination of system-specific values of the Fock-exchange mixing. We find that an average value a' = 0.2 best characterizes the vdW-DF-tlh description of covalent and non-covalent interactions, although there exists some scatter. This finding suggests that the original Becke value, a' = 0.2, also represents an optimal average Fock-exchange mixing for the new, truly nonlocal-correlation hybrids. To enable self-consistent calculations, we furthermore define and test a zero-parameter hybrid functional vdW-DF-cx0p (having fixed mixing a' = 0.2) and document that this truly nonlocal correlation hybrid works for general molecular interactions (at reference and at relaxed geometries). It is encouraging that the vdW-DF-cx0p functional remains useful also for descriptions of some extended systems.

A post audit and inverse modeling in reactive transport: 50 years of artificial recharge in the Amsterdam Water Supply Dunes

NASA Astrophysics Data System (ADS)

Karlsen, R. H.; Smits, F. J. C.; Stuyfzand, P. J.; Olsthoorn, T. N.; van Breukelen, B. M.

2012-08-01

SummaryThis article describes the post audit and inverse modeling of a 1-D forward reactive transport model. The model simulates the changes in water quality following artificial recharge of pre-treated water from the river Rhine in the Amsterdam Water Supply Dunes using the PHREEQC-2 numerical code. One observation dataset is used for model calibration, and another dataset for validation of model predictions. The total simulation time of the model is 50 years, from 1957 to 2007, with recharge composition varying on a monthly basis and the post audit is performed 26 years after the former model simulation period. The post audit revealed that the original model could reasonably predict conservative transport and kinetic redox reactions (oxygen and nitrate reduction coupled to the oxidation of soil organic carbon), but showed discrepancies in the simulation of cation exchange. Conceptualizations of the former model were inadequate to accurately simulate water quality changes controlled by cation exchange, especially concerning the breakthrough of potassium and magnesium fronts. Changes in conceptualization and model design, including the addition of five flow paths, to a total of six, and the use of parameter estimation software (PEST), resulted in a better model to measurement fit and system representation. No unique parameter set could be found for the model, primarily due to high parameter correlations, and an assessment of the predictive error was made using a calibration constrained Monte-Carlo method, and evaluated against field observations. The predictive error was found to be low for Na+ and Ca2+, except for greater travel times, while the K+ and Mg2+ error was restricted to the exchange fronts at some of the flow paths. Optimized cation exchange coefficients were relatively high, especially for potassium, but still within the observed range in literature. The exchange coefficient for potassium agrees with strong fixation on illite, a main clay mineral in the area. Optimized CEC values were systematically lower than clay and organic matter contents indicated, possibly reflecting preferential flow of groundwater through the more permeable but less reactive aquifer parts. Whereas the artificial recharge initially acted as an intrusion of relatively saline water triggering Na+ for Ca2+ exchange, further increasing total hardness of the recharged water, the gradual long-term reduction in salinity of the river Rhine since the mid 1970s has shifted to an intrusion of fresher water causing Ca2+ for Na+ exchange. As a result, seasonal and longer term reversal of the initial cation exchange processes was observed adding to the general long-term reduction in total hardness of the recharged Rhine water.

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.

Impact of fitting algorithms on errors of parameter estimates in dynamic contrast-enhanced MRI

NASA Astrophysics Data System (ADS)

Debus, C.; Floca, R.; Nörenberg, D.; Abdollahi, A.; Ingrisch, M.

2017-12-01

Parameter estimation in dynamic contrast-enhanced MRI (DCE MRI) is usually performed by non-linear least square (NLLS) fitting of a pharmacokinetic model to a measured concentration-time curve. The two-compartment exchange model (2CXM) describes the compartments ‘plasma’ and ‘interstitial volume’ and their exchange in terms of plasma flow and capillary permeability. The model function can be defined by either a system of two coupled differential equations or a closed-form analytical solution. The aim of this study was to compare these two representations in terms of accuracy, robustness and computation speed, depending on parameter combination and temporal sampling. The impact on parameter estimation errors was investigated by fitting the 2CXM to simulated concentration-time curves. Parameter combinations representing five tissue types were used, together with two arterial input functions, a measured and a theoretical population based one, to generate 4D concentration images at three different temporal resolutions. Images were fitted by NLLS techniques, where the sum of squared residuals was calculated by either numeric integration with the Runge-Kutta method or convolution. Furthermore two example cases, a prostate carcinoma and a glioblastoma multiforme patient, were analyzed in order to investigate the validity of our findings in real patient data. The convolution approach yields improved results in precision and robustness of determined parameters. Precision and stability are limited in curves with low blood flow. The model parameter ve shows great instability and little reliability in all cases. Decreased temporal resolution results in significant errors for the differential equation approach in several curve types. The convolution excelled in computational speed by three orders of magnitude. Uncertainties in parameter estimation at low temporal resolution cannot be compensated by usage of the differential equations. Fitting with the convolution approach is superior in computational time, with better stability and accuracy at the same time.

Methods of forming thermal management systems and thermal management methods

DOEpatents

Gering, Kevin L.; Haefner, Daryl R.

2012-06-05

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

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

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

Anisotropic magnetic interactions and spin dynamics in the spin-chain compound Cu (py) 2Br2 : An experimental and theoretical study

NASA Astrophysics Data System (ADS)

Zeisner, J.; Brockmann, M.; Zimmermann, S.; Weiße, A.; Thede, M.; Ressouche, E.; Povarov, K. Yu.; Zheludev, A.; Klümper, A.; Büchner, B.; Kataev, V.; Göhmann, F.

2017-07-01

We compare theoretical results for electron spin resonance (ESR) properties of the Heisenberg-Ising Hamiltonian with ESR experiments on the quasi-one-dimensional magnet Cu (py) 2Br2 (CPB). Our measurements were performed over a wide frequency and temperature range giving insight into the spin dynamics, spin structure, and magnetic anisotropy of this compound. By analyzing the angular dependence of ESR parameters (resonance shift and linewidth) at room temperature, we show that the two weakly coupled inequivalent spin-chain types inside the compound are well described by Heisenberg-Ising chains with their magnetic anisotropy axes perpendicular to the chain direction and almost perpendicular to each other. We further determine the full g tensor from these data. In addition, the angular dependence of the linewidth at high temperatures gives us access to the exponent of the algebraic decay of a dynamical correlation function of the isotropic Heisenberg chain. From the temperature dependence of static susceptibilities, we extract the strength of the exchange coupling (J /kB=52.0 K ) and the anisotropy parameter (δ ≈-0.02 ) of the model Hamiltonian. An independent compatible value of δ is obtained by comparing the exact prediction for the resonance shift at low temperatures with high-frequency ESR data recorded at 4 K . The spin structure in the ordered state implied by the two (almost) perpendicular anisotropy axes is in accordance with the propagation vector determined from neutron scattering experiments. In addition to undoped samples, we study the impact of partial substitution of Br by Cl ions on spin dynamics. From the dependence of the ESR linewidth on the doping level, we infer an effective decoupling of the anisotropic component J δ from the isotropic exchange J in these systems.

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

DOE PAGES

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

2018-01-31

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

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

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

Tian, Wei; Han, Xu; Zuo, Wangda

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

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

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

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

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

Validations of Coupled CSD/CFD and Particle Vortex Transport Method for Rotorcraft Applications: Hover, Transition, and High Speed Flights

NASA Technical Reports Server (NTRS)

Anusonti-Inthra, Phuriwat

2010-01-01

This paper presents validations of a novel rotorcraft analysis that coupled Computational Fluid Dynamics (CFD), Computational Structural Dynamics (CSD), and Particle Vortex Transport Method (PVTM) methodologies. The CSD with associated vehicle trim analysis is used to calculate blade deformations and trim parameters. The near body CFD analysis is employed to provide detailed near body flow field information which is used to obtain high-fidelity blade aerodynamic loadings. The far field wake dominated region is simulated using the PVTM analysis which provides accurate prediction of the evolution of the rotor wake released from the near body CFD domains. A loose coupling methodology between the CSD and CFD/PVTM modules are used with appropriate information exchange amongst the CSD/CFD/PVTM modules. The coupled CSD/CFD/PVTM methodology is used to simulate various rotorcraft flight conditions (i.e. hover, transition, and high speed flights), and the results are compared with several sets of experimental data. For the hover condition, the results are compared with hover data for the HART II rotor tested at DLR Institute of Flight Systems, Germany. For the forward flight conditions, the results are validated with the UH-60A flight test data.

Influence of super-horizon modes on correlation functions during inflation

NASA Astrophysics Data System (ADS)

Deutsch, Anne-Sylvie

2018-05-01

Coupling between sub- and super-Hubble modes can affect the locally observed statistics of our universe. In the context of Quasi-Single Field Inflation, we can compute correlation functions and derive the influence of those unobservable modes on observed correlation functions as well as on the inferred cosmological parameters. We study how different classes of diagrams affect the bispectrum in the squeezed limit; in particular, while contact-like diagrams leave the scaling between the long and short modes unchanged, exchange-like diagrams do modify the shape of the bispectrum. We show that the mass of the hidden sector field can hence be biased by an unavoidable cosmic variance that can reach a 1-σ uncertainty of Script O(10%) for a weakly non-Gaussian universe. Finally, we go beyond the bispectrum and show how couplings between unobservable and observable modes can affect generic correlation functions with arbitrary order non-derivative self-interactions.

Synchronization of random bit generators based on coupled chaotic lasers and application to cryptography.

PubMed

Kanter, Ido; Butkovski, Maria; Peleg, Yitzhak; Zigzag, Meital; Aviad, Yaara; Reidler, Igor; Rosenbluh, Michael; Kinzel, Wolfgang

2010-08-16

Random bit generators (RBGs) constitute an important tool in cryptography, stochastic simulations and secure communications. The later in particular has some difficult requirements: high generation rate of unpredictable bit strings and secure key-exchange protocols over public channels. Deterministic algorithms generate pseudo-random number sequences at high rates, however, their unpredictability is limited by the very nature of their deterministic origin. Recently, physical RBGs based on chaotic semiconductor lasers were shown to exceed Gbit/s rates. Whether secure synchronization of two high rate physical RBGs is possible remains an open question. Here we propose a method, whereby two fast RBGs based on mutually coupled chaotic lasers, are synchronized. Using information theoretic analysis we demonstrate security against a powerful computational eavesdropper, capable of noiseless amplification, where all parameters are publicly known. The method is also extended to secure synchronization of a small network of three RBGs.

Analytic study of the effect of dark energy-dark matter interaction on the growth of structures

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

Marcondes, Rafael J.F.; Landim, Ricardo C.G.; Costa, André A.

2016-12-01

Large-scale structure has been shown as a promising cosmic probe for distinguishing and constraining dark energy models. Using the growth index parametrization, we obtain an analytic formula for the growth rate of structures in a coupled dark energy model in which the exchange of energy-momentum is proportional to the dark energy density. We find that the evolution of f σ{sub 8} can be determined analytically once we know the coupling, the dark energy equation of state, the present value of the dark energy density parameter and the current mean amplitude of dark matter fluctuations. After correcting the growth function formore » the correspondence with the velocity field through the continuity equation in the interacting model, we use our analytic result to compare the model's predictions with large-scale structure observations.« less

The Dynamics of Quantum Discord and Entanglement of Three Atoms Coupled to Three Spatially Separate Cavities

NASA Astrophysics Data System (ADS)

He, Juan; Wu, Tao; Ye, Liu

2013-10-01

In this paper, we study the dynamics of quantum discord and entanglement of three identical two-level atoms simultaneously resonantly interacting with three spatially separate single-mode of high- Q cavities respectively. Taking advantage of the depiction quantum discord and entanglement of formation (EoF), we conclude that the discord and entanglement of atoms and cavities can be mediated by changing some parameters and the maximum values of discord and entanglement are independent on the couplings of cavities and atoms. In particular, there also exists quantum discord sudden death as well as entanglement sudden death and the time interval of the former is shorter than that of the later in the proposed quantum system. It is shown that the discord and entanglement of any two atoms among three atoms can be transferred to the corresponding cavities, and there exists discord and entanglement exchanging between the atoms and the corresponding cavities.

Noncollinear magnetic ordering in a frustrated magnet: Metallic regime and the role of frustration

NASA Astrophysics Data System (ADS)

Shahzad, Munir; Sengupta, Pinaki

2017-12-01

We explore the magnetic phases in a Kondo lattice model on the geometrically frustrated Shastry-Sutherland lattice at metallic electron densities, searching for noncollinear and noncoplanar spin textures. Motivated by experimental observations in many rare-earth-based frustrated metallic magnets, we treat the local moments as classical spins and set the coupling between the itinerant electrons and local moments as the largest energy scale in the problem. Our results show that a noncollinear flux state is stabilized over an extended range of Hamiltonian parameters. These spin states can be quenched efficiently by external fields like temperature and magnetic field as well as by varying the degree of frustration in the electronic itinerancy and exchange coupling between local moments. Interestingly, unlike insulating electron densities that we discussed in paper I of this sequence, a Dzyaloshinskii-Moriya interaction between the local moments is not essential for the emergence of their noncollinear ordering.

Dark matter self-interactions from a general spin-0 mediator

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

Kahlhoefer, Felix; Schmidt-Hoberg, Kai; Wild, Sebastian, E-mail: felix.kahlhoefer@desy.de, E-mail: kai.schmidt-hoberg@desy.de, E-mail: sebastian.wild@desy.de

2017-08-01

Dark matter particles interacting via the exchange of very light spin-0 mediators can have large self-interaction rates and obtain their relic abundance from thermal freeze-out. At the same time, these models face strong bounds from direct and indirect probes of dark matter as well as a number of constraints on the properties of the mediator. We investigate whether these constraints can be consistent with having observable effects from dark matter self-interactions in astrophysical systems. For the case of a mediator with purely scalar couplings we point out the highly relevant impact of low-threshold direct detection experiments like CRESST-II, which essentiallymore » rule out the simplest realization of this model. These constraints can be significantly relaxed if the mediator has CP-violating couplings, but then the model faces strong constraints from CMB measurements, which can only be avoided in special regions of parameter space.« less

Magnetically induced phonon splitting in A Cr 2 O 4 spinels from first principles

DOE PAGES

Wysocki, Aleksander L.; Birol, Turan

2016-04-22

We study the magnetically-induced phonon splitting in cubic ACr 2O 4 (A=Mg, Zn, Cd) spinels from first principles and demonstrate that the sign of the splitting, which is experimentally observed to be opposite in CdCr 2O 4 compared to ZnCr 2O 4 and MgCr 2O 4, is determined solely by the particular magnetic ordering pattern observed in these compounds. We further show that this interaction between magnetism and phonon frequencies can be fully described by the previously proposed spin-phonon coupling model [C. J. Fennie and K. M. Rabe, Phys. Rev. Lett. 96, 205505 (2006)] that includes only the nearest neighbormore » exchange. In conclusion, using this model with materials specific parameters calculated from first principles, we provide additional insights into the physics of spin-phonon coupling in this intriguing family of compounds.« less

Experimental realization of a subwavelength optical potential based on atomic dark state

NASA Astrophysics Data System (ADS)

Wang, Yang; Subhankar, Sarthak; Rolston, Steven; Porto, James

2017-04-01

As a well-established tool optical lattice (OL) provides the unique opportunity to exploit the rich manybody physics. However, ``traditional'' OL, either via laser beam interference or direct projection with spatial light modulator, has a length scale around the wavelength (0.1 10 λ) that is set by diffraction, a fundamental limit from the wave nature of the light. Recent theoretical proposals suggest an alternative route, where the geometric potential, stemming from light-atom interaction, can be engineered to generate a much finer potential landscape which is essentially limited by the wave nature of the slow moving cold atoms. We report on the progress towards an experimental realization of these ideas using degenerate fermionic ytterbium atoms. Such subwavelength optical potential could open the gate to study physics beyond currently available parameter regimes, such as enhanced super-exchange coupling, magnetic dipolar coupling, and tunnel junction in atomtronics.

Optical Absorbance Enhancement in PbS QD/Cinnamate Ligand Complexes.

PubMed

Kroupa, Daniel M; Vörös, Márton; Brawand, Nicholas P; Bronstein, Noah; McNichols, Brett W; Castaneda, Chloe V; Nozik, Arthur J; Sellinger, Alan; Galli, Giulia; Beard, Matthew C

2018-06-08

We studied the optical absorption enhancement in colloidal suspensions of PbS quantum dots (QD) upon ligand exchange from oleate to a series of cinnamate ligands. By combining experiments and ab initio simulations, we elucidate physical parameters that govern the optical absorption enhancement. We find that, within the cinnamate/PbS QD system, the optical absorption enhancement scales linearly with the electronic gap of the ligand, indicating that the ligand/QD coupling occurs equally efficient between the QD and ligand HOMO and their respective LUMO levels. Disruption of the conjugation that connects the aromatic ring and its substituents to the QD core causes a reduction of the electronic coupling. Our results further support the notion that the ligand/QD complex should be considered as a distinct chemical system with emergent behavior rather than a QD core with ligands whose sole purpose is to passivate surface dangling bonds and prevent agglomeration.

Compensation behaviors and magnetic properties in a cylindrical ferrimagnetic nanotube with core-shell structure: A Monte Carlo study

NASA Astrophysics Data System (ADS)

Wang, Wei; Liu, Ying; Gao, Zhong-yue; Zhao, Xue-ru; Yang, Yi; Yang, Sen

2018-07-01

Compensation temperature Tcomp and transition temperature TC have significant applications for the experimental realization of magnetic nanotube structure in the field of thermal magnetic recording. In this work, we use the Monte Carlo simulation to investigate the phase diagrams, magnetizations, susceptibilities, internal energies, specific heats and hysteresis behaviors of a cylindrical ferrimagnetic nanotube with core-shell structure. The effects of the single-ion anisotropies (DC, DS) and the exchange couplings (Jint, JS) on the magnetic and thermodynamic properties of the system are examined. A number of characteristic behaviors are discovered in the thermal variations, depending on different physical parameters. In particular, the triple hysteresis loops behavior has been found for appropriate physical parameters. These findings are qualitatively in good agreement with related experimental and the other theoretical results.

The effects of stimulated star formation on the evolution of the galaxy. III - The chemical evolution of nonlinear systems

NASA Technical Reports Server (NTRS)

Shore, Steven N.; Ferrini, Federico; Palla, Francesco

1987-01-01

The evolution of models for star formation in galaxies with disk and halo components is discussed. Two phases for the halo (gas and stars) and three for the disk (including clouds) are used in these calculations. The star-formation history is followed using nonlinear phase-coupling models which completely determine the populations of the phases as a function of time. It is shown that for a wide range of parameters, including the effects of both spontaneous and stimulated star formation and mass exchange between the spatial components of the system, the observed chemical history of the galaxy can easily be obtained. The most sensitive parameter in the detailed metallicity and star-formation history for the system is the rate of return of gas to the diffuse phase upon stellar death.

Concerted hydrogen atom exchange between three HF molecules

NASA Technical Reports Server (NTRS)

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

1992-01-01

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

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

PubMed

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

2015-06-15

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

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

PubMed

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

2017-04-01

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

Excited State Atom-Ion Charge-Exchange

NASA Astrophysics Data System (ADS)

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

2017-04-01

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

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

NASA Astrophysics Data System (ADS)

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

2017-05-01

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

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

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

PubMed

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

2010-06-01

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

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

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

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

2016-02-23

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

Theoretical modeling of infrared spectra of the hydrogen and deuterium bond in aspirin crystal

NASA Astrophysics Data System (ADS)

Ghalla, Houcine; Rekik, Najeh; Michta, Anna; Oujia, Brahim; Flakus, Henryk T.

2010-01-01

An extended quantum theoretical approach of the ν IR lineshape of cyclic dimers of weakly H-bonded species is proposed. We have extended a previous approach [M.E.-A. Benmalti, P. Blaise, H.T. Flakus, O. Henri-Rousseau, Chem. Phys. 320 (2006) 267] by accounting for the anharmonicity of the slow mode which is described by a "Morse" potential in order to reproduce the polarized infrared spectra of the hydrogen and deuterium bond in acetylsalicylic acid (aspirin) crystals. From comparison of polarized IR spectra of isotopically neat and isotopically diluted aspirin crystals it resulted that centrosymmetric aspirin dimer was the bearer of the crystal main spectral properties. In this approach, the adiabatic approximation is performed for each separate H-bond bridge of the dimer and a strong non-adiabatic correction is introduced into the model via the resonant exchange between the fast mode excited states of the two moieties. Within the strong anharmonic coupling theory, according to which the X-H→⋯Y high-frequency mode is anharmonically coupled to the H-bond bridge, this model incorporated the Davydov coupling between the excited states of the two moieties, the quantum direct and indirect dampings and the anharmonicity for the H-bond bridge. The spectral density is obtained within the linear response theory by Fourier transform of the damped autocorrelation functions. The evaluated spectra are in fairly good agreement with the experimental ones by using a minimum number of independent parameters. The effect of deuteration has been well reproduced by reducing simply the angular frequency of the fast mode and the anharmonic coupling parameter.

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

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

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

2015-05-07

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

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

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

Haldar, Arabinda; Banerjee, Chandrima; Laha, Pinaki

2014-04-07

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

Cation Exchange in the Presence of Oil in Porous Media

PubMed Central

2017-01-01

Cation exchange is an interfacial process during which cations on a clay surface are replaced by other cations. This study investigates the effect of oil type and composition on cation exchange on rock surfaces, relevant for a variety of oil-recovery processes. We perform experiments in which brine with a different composition than that of the in situ brine is injected into cores with and without remaining oil saturation. The cation-exchange capacity (CEC) of the rocks was calculated using PHREEQC software (coupled to a multipurpose transport simulator) with the ionic composition of the effluent histories as input parameters. We observe that in the presence of crude oil, ion exchange is a kinetically controlled process and its rate depends on residence time of the oil in the pore, the temperature, and kinetic rate of adsorption of the polar groups on the rock surface. The cation-exchange process occurs in two stages during two phase flow in porous media. Initially, the charged sites of the internal surface of the clays establish a new equilibrium by exchanging cations with the aqueous phase. At later stages, the components of the aqueous and oleic phases compete for the charged sites on the external surface or edges of the clays. When there is sufficient time for crude oil to interact with the rock (i.e., when the core is aged with crude oil), a fraction of the charged sites are neutralized by the charged components stemming from crude oil. Moreover, the positively charged calcite and dolomite surfaces (at the prevailing pH environment of our experiments) are covered with the negatively charged components of the crude oil and therefore less mineral dissolution takes place when oil is present in porous media. PMID:28580442

Using the HELIOS facility for assessment of bundle-jacket thermal coupling in a CICC

NASA Astrophysics Data System (ADS)

Lacroix, B.; Rousset, B.; Cloez, H.; Decool, P.; Duchateau, J. L.; Hoa, C.; Luchier, N.; Nicollet, S.; Topin, F.

2016-12-01

In a Cable In Conduit Conductor (CICC) cooled by forced circulation of supercritical helium, the heat exchange in the bundle region can play a significant role for conductor safe operation, while remaining a quite uncertain parameter. Heat exchange between bundle and jacket depends on the relative contributions of convective heat transfer due to the helium flow inside the bundle and of thermal resistance due to the wrappings between the cable and the conduit. In order to qualify this thermal coupling at realistic operating conditions, a dedicated experiment on a 1.2 m sample of ITER Toroidal Field (TF) dummy conductor was designed and performed in the HELIOS test facility at CEA Grenoble. Several methods were envisaged, and the choice was made to assess bundle-jacket heat transfer coefficient by measuring the temperature of a solid copper cylinder inserted over the conductor jacket and submitted to heat deposition on its outer surface. The mock-up was manufactured and tested in spring 2015. Bundle-jacket heat transfer coefficient was found in the range 300-500 W m-2 K-1. Results analysis suggests that the order of magnitude of convective heat transfer coefficient inside bundle is closer to Colburn-Reynolds analogy than to Dittus-Boelter correlation, and that bundle-jacket thermal coupling is mainly limited by thermal resistance due to wrappings. A model based on an equivalent layer of stagnant helium between wraps and jacket was proposed and showed a good consistency with the experiment, with relevant values for the helium layer thickness.

Do the energy fluxes and surface conductance of boreal coniferous forests in Europe scale with leaf area?

PubMed

Launiainen, Samuli; Katul, Gabriel G; Kolari, Pasi; Lindroth, Anders; Lohila, Annalea; Aurela, Mika; Varlagin, Andrej; Grelle, Achim; Vesala, Timo

2016-12-01

Earth observing systems are now routinely used to infer leaf area index (LAI) given its significance in spatial aggregation of land surface fluxes. Whether LAI is an appropriate scaling parameter for daytime growing season energy budget, surface conductance (G s ), water- and light-use efficiency and surface-atmosphere coupling of European boreal coniferous forests was explored using eddy-covariance (EC) energy and CO 2 fluxes. The observed scaling relations were then explained using a biophysical multilayer soil-vegetation-atmosphere transfer model as well as by a bulk G s representation. The LAI variations significantly alter radiation regime, within-canopy microclimate, sink/source distributions of CO 2 , H 2 O and heat, and forest floor fluxes. The contribution of forest floor to ecosystem-scale energy exchange is shown to decrease asymptotically with increased LAI, as expected. Compared with other energy budget components, dry-canopy evapotranspiration (ET) was reasonably 'conservative' over the studied LAI range 0.5-7.0 m 2 m -2 . Both ET and G s experienced a minimum in the LAI range 1-2 m 2 m -2 caused by opposing nonproportional response of stomatally controlled transpiration and 'free' forest floor evaporation to changes in canopy density. The young forests had strongest coupling with the atmosphere while stomatal control of energy partitioning was strongest in relatively sparse (LAI ~2 m 2 m -2 ) pine stands growing on mineral soils. The data analysis and model results suggest that LAI may be an effective scaling parameter for net radiation and its partitioning but only in sparse stands (LAI <3 m 2 m -2 ). This finding emphasizes the significance of stand-replacing disturbances on the controls of surface energy exchange. In denser forests, any LAI dependency varies with physiological traits such as light-saturated water-use efficiency. The results suggest that incorporating species traits and site conditions are necessary when LAI is used in upscaling energy exchanges of boreal coniferous forests. © 2016 John Wiley & Sons Ltd.

Surface effect on compensation and critical behaviors of a ferrimagnetic mixed-spin (1, 3/2) Ising system with two alternating layers

NASA Astrophysics Data System (ADS)

Wang, Wei; Lv, Dan; Liu, Ying; Yang, Yi; Gao, Zhong-yue; Zhao, Xue-ru

2017-12-01

A Monte Carlo simulation has been used to study the magnetic properties and the critical behaviors of a ferrimagnetic mixed spin-1 and spin-3/2 Ising system with two alternating layers on a honeycomb lattice. Particular emphasis is given to the effects of the surface exchange coupling R1 = J1S/J1, R2 = J2S/J1, R3 = J3S/J1, the surface single-ion anisotropy DS/J1 and the layer thickness L on the magnetizations, phase diagrams and hysteresis loops of the system. Some characteristic phenomena have been found, depending on the competition among the surface parameters R1, R2, R3 and DS. In particular, we have also found that, for appropriate values of surface parameters, there exist three critical surface parameters R1C, R3C and DSC/J1, where the phase transition temperature Tc is independent of the layer thickness L.

Scalar production in association with a Z boson at the LHC and ILC: The mixed Higgs-radion case of warped models

NASA Astrophysics Data System (ADS)

Angelescu, Andrei; Moreau, Grégory; Richard, François

2017-07-01

The radion scalar field might be the lightest new particle predicted by extradimensional extensions of the standard model. It could thus lead to the first signatures of new physics at the LHC collider. We perform a complete study of the radion production in association with the Z gauge boson in the custodially protected warped model with a brane-localized Higgs boson addressing the gauge hierarchy problem. Radion-Higgs mixing effects are present. Such a radion production receives possibly resonant contributions from the Kaluza-Klein excitations of the Z boson as well as the extra neutral gauge boson (Z'). All the exchange and mixing effects induced by those heavy bosons are taken into account in the radion coupling and rate calculations. The investigation of the considered radion production at the LHC allows us to be sensitive to some parts of the parameter space but only the ILC program at high luminosity would cover most of the theoretically allowed parameter space via the studied reaction. Complementary tests of the same theoretical parameters can be realized through the high accuracy measurements of the Higgs couplings at the ILC. The generic sensitivity limits on the rates discussed for the LHC and ILC potential reach can be applied to the searches for other (light) exotic scalar bosons.

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

PubMed Central

2018-01-01

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

Breakdown of Spin-Waves in Anisotropic Magnets: Spin Dynamics in α-RuCl3

NASA Astrophysics Data System (ADS)

Winter, Stephen; Riedl, Kira; Honecker, Andreas; Valenti, Roser

α -RuCl3 has recently emerged as a promising candidate for realizing the hexagonal Kitaev model in a real material. Similar to the related iridates (e.g. Na2IrO3), complex magnetic interactions arise from a competition between various similar energy scales, including spin-orbit coupling (SOC), Hund's coupling, and crystal-field splitting. Due to this complexity, the correct spin Hamiltonians for such systems remain hotly debated. For α-RuCl3, a combination of ab-initio calculations, microscopic considerations, and analysis of the static magnetic response have suggested off-diagonal couplings (Γ ,Γ') and long-range interactions in addition to the expected Kitaev exchange. However, the effect of such additional terms on the dynamic response remains unclear. In this contribution, we discuss the recently measured inelastic neutron scattering response in the context of realistic proposals for the microscopic spin Hamiltonian. We conclude that the observed scattering continuum, which has been taken as a signature of Kitaev spin liquid physics, likely persists over a broad range of parameters.

Magnetic nanopantograph in the SrCu2(BO3)2 Shastry–Sutherland lattice

PubMed Central

Radtke, Guillaume; Saúl, Andrés; Dabkowska, Hanna A.; Salamon, Myron B.; Jaime, Marcelo

2015-01-01

Magnetic materials having competing, i.e., frustrated, interactions can display magnetism prolific in intricate structures, discrete jumps, plateaus, and exotic spin states with increasing applied magnetic fields. When the associated elastic energy cost is not too expensive, this high potential can be enhanced by the existence of an omnipresent magnetoelastic coupling. Here we report experimental and theoretical evidence of a nonnegligible magnetoelastic coupling in one of these fascinating materials, SrCu2(BO3)2 (SCBO). First, using pulsed-field transversal and longitudinal magnetostriction measurements we show that its physical dimensions, indeed, mimic closely its unusually rich field-induced magnetism. Second, using density functional-based calculations we find that the driving force behind the magnetoelastic coupling is the CuOCu^ superexchange angle that, due to the orthogonal Cu2+ dimers acting as pantographs, can shrink significantly (0.44%) with minute (0.01%) variations in the lattice parameters. With this original approach we also find a reduction of ∼10% in the intradimer exchange integral J, enough to make predictions for the highly magnetized states and the effects of applied pressure on SCBO. PMID:25646467

Entanglement of Electron Spins in Two Coupled Quantum Dots

NASA Astrophysics Data System (ADS)

Chen, Yuanzhen; Webb, Richard

2004-03-01

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

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

Moore, II, Barry; Schrader, Robert L.; Kowalski, Karol

The longest-wavelength π-to-π* electronic excitations of rhodamine-like dyes (RDs) with different group16 heteroatoms (O, S, Se, Te) have been investigated. Time-dependent Kohn–Sham theory (TDKST) calculations were compared with coupled-cluster (CC) and equations-of-motion (EOM) CC results for π-to-π* singlet and triplet excitations. The RDs exhibit characteristics in the TDKST calculations that are very similar to previously investigated cyanine dyes, in the sense that the singlet energies obtained with nonhybrid functionals are too high compared with the CC results at the SD(T) level. The errors became increasingly larger for functionals with increasing amounts of exact exchange. TDKST with all tested functionals ledmore » to severe underestimations of the corresponding triplet excitations and overestimations of the singlet--triplet gaps. Long-range-corrected range-separated exchange and "optimal tuning" of the range separation parameter did not significantly improve the TDKST results. A detailed analysis suggests that the problem is differential electron correlation between the ground and excited states, which is not treated sufficiently by the relatively small integrals over the exchange-correlation response kernel that enters the excitation energy expression. As a result, numerical criteria are suggested that may help identify "cyanine-like" problems in TDKST calculations of excitation spectra.« less

Harnessing polarisation transfer to indazole and imidazole through signal amplification by reversible exchange to improve their NMR detectability

PubMed Central

Fekete, Marianna; Rayner, Peter J.; Green, Gary G. R.

2017-01-01

The signal amplification by reversible exchange (SABRE) approach has been used to hyperpolarise the substrates indazole and imidazole in the presence of the co‐ligand acetonitrile through the action of the precataysts [IrCl(COD)(IMes)] and [IrCl(COD)(SIMes)]. 2H‐labelled forms of these catalysts were also examined. Our comparison of the two precatalysts [IrCl(COD)(IMes)] and [IrCl(COD)(SIMes)], coupled with 2H labelling of the N‐heterocyclic carbene and associated relaxation and polarisation field variation studies, demonstrates the critical and collective role these parameters play in controlling the efficiency of signal amplification by reversible exchange. Ultimately, with imidazole, a 700‐fold1H signal gain per proton is produced at 400 MHz, whilst for indazole, a 90‐fold increase per proton is achieved. The co‐ligand acetonitrile proved to optimally exhibit a 190‐fold signal gain per proton in these measurements, with the associated studies revealing the importance the substrate plays in controlling this value. Copyright © 2017 The Authors. Magnetic Resonance in Chemistry published by John Wiley & Sons Ltd. PMID:28497481

Correlations and Werner states in finite spin linear arrays

NASA Astrophysics Data System (ADS)

Wells, P. R.; Chaves, C. M.; d'Albuquerque e Castro, J.; Koiller, Belita

2013-10-01

Pairwise quantum correlations in the ground state of an N-spins antiferromagnetic Heisenberg chain are investigated. By varying the exchange coupling between two neighboring sites, it is possible to reversibly drive spins from entangled to disentangled states. For even N, the two-spin density matrix is written in the form of a Werner state, allowing identification of its single parameter with the usual spin-spin correlation function. The N = 4 chain is identified as a promising system for practical demonstrations of non-classical correlations and the realization of Werner states in familiar condensed matter systems. Fabrication and measurement ingredients are within current capabilities.

Dyon proliferation in interacting quantum spin Hall edges

NASA Astrophysics Data System (ADS)

Lee, Shu-Ping; Maciejko, Joseph

We show that a quantum spin Hall system with intra-edge multiparticle backscattering and inter-edge exchange interactions exhibits a modular invariant zero-temperature phase diagram. We establish this through mapping to a classical 2D Coulomb gas with electrically and magnetically charged particles; strong coupling phases in the quantum edge problem correspond to the proliferation of various dyons in the Coulomb gas. Distinct dyon proliferated phases can be accessed by tuning the edge Luttinger parameters, for example using a split gate geometry. This research was supported by NSERC Grant #RGPIN-2014-4608, the Canada Research Chair Program (CRC) and the Canadian Institute for Advanced Research (CIFAR).

Antiferromagnetic exchange coupling measurements on single Co clusters

NASA Astrophysics Data System (ADS)

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

2009-03-01

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

What Controls the Magnetic Exchange and Anisotropy in a Family of Tetranuclear {Mn2IIMn2III} Single-Molecule Magnets?

PubMed

Vignesh, Kuduva R; Langley, Stuart K; Gartshore, Christopher J; Moubaraki, Boujemaa; Murray, Keith S; Rajaraman, Gopalan

2017-02-20

Twelve heterovalent, tetranuclear manganese(II/III) planar diamond or "butterfly" complexes, 1-12, have been synthesized and structurally characterized, and their magnetic properties have been probed using experimental and theoretical techniques. The 12 structures are divided into two distinct "classes". Compounds 1-8 place the Mn(III), S = 2, ions in the body positions of the butterfly metallic core, while the Mn(II), S = 5/2, ions occupy the outer wing sites and are described as "Class 1". Compounds 9-12 display the reverse arrangement of ions and are described as "Class 2". Direct current susceptibility measurements for 1-12 reveal ground spin states ranging from S = 1 to S = 9, with each complex displaying unique magnetic exchange parameters (J). Alternating current susceptibility measurements found that that slow magnetic relaxation is observed for all complexes, except for 10 and 12, and display differing anisotropy barriers to magnetization reversal. First, we determined the magnitude of the magnetic exchange parameters for all complexes. Three exchange coupling constants (J bb , J wb , and J ww ) were determined by DFT methods which are found to be in good agreement with the experimental fits. It was found that the orientation of the Jahn-Teller axes and the Mn-Mn distances play a pivotal role in determining the sign and strength of the J bb parameter. Extensive magneto-structural correlations have been developed for the two classes of {Mn II 2 Mn III 2 } butterfly complexes by varying the Mn b -O distance, Mn w -O distance, Mn b -O-Mn b angle (α), Mn b -O-Mn b -O dihedral angle (γ), and out-of-plane shift of the Mn w atoms (β). For the magnetic anisotropy the DFT calculations yielded larger negative D value for complexes 2, 3, 4, and 6 compared to the other complexes. This is found to be correlated to the electron-donating/withdrawing substituents attached to the ligand moiety and suggests a possible way to fine tune the magnetic anisotropy in polynuclear Mn ion complexes.

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

NASA Astrophysics Data System (ADS)

Bonizzoni, Claudio; Ghirri, Alberto; Affronte, Marco

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

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

NASA Technical Reports Server (NTRS)

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

1987-01-01

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

Constraining the 2012-2014 growing season Alaskan methane budget using CARVE aircraft measurements

NASA Astrophysics Data System (ADS)

Hartery, S.; Chang, R. Y. W.; Commane, R.; Lindaas, J.; Miller, S. M.; Wofsy, S. C.; Karion, A.; Sweeney, C.; Miller, C. E.; Dinardo, S. J.; Steiner, N.; McDonald, K. C.; Watts, J. D.; Zona, D.; Oechel, W. C.; Kimball, J. S.; Henderson, J.; Mountain, M. E.

2015-12-01

Soil in northen latitudes contains rich carbon stores which have been historically preserved via permafrost within the soil bed; however, recent surface warming in these regions is allowing deeper soil layers to thaw, influencing the net carbon exchange from these areas. Due to the extreme nature of its climate, these eco-regions remain poorly understood by most global models. In this study we analyze methane fluxes from Alaska using in situ aircraft observations from the 2012-2014 Carbon in Arctic Reservoir Vulnerability Experiment (CARVE). These observations are coupled with an atmospheric particle transport model which quantitatively links surface emissions to atmospheric observations to make regional methane emission estimates. The results of this study are two-fold. First, the inter-annual variability of the methane emissions was found to be <1 Tg over the area of interest and is largely influenced by the length of time the deep soil remains unfrozen. Second, the resulting methane flux estimates and mean soil parameters were used to develop an empirical emissions model to help spatially and temporally constrain the methane exchange at the Alaskan soil surface. The empirical emissions model will provide a basis for exploring the sensitivity of methane emissions to subsurface soil temperature, soil moisture, organic carbon content, and other parameters commonly used in process-based models.

Hidden crossing theory of charge exchange in H+ + He+(1 s) collisions in vicinity of maximum of cross section

NASA Astrophysics Data System (ADS)

Grozdanov, Tasko P.; Solov'ev, Evgeni A.

2018-04-01

Within the framework of dynamical adiabatic approach the hidden crossing theory of inelastic transitions is applied to charge exchange in H+ + He+(1 s) collisions in the wide range of center of mass collision energies E cm = (1.6 -70) keV. The good agreement with experiment and molecular close coupling calculations is obtained. At low energies our 4-state results are closest to the experiment and correctly reproduce the shoulder in energy dependence of the cross section around E cm = 6 keV. The 2-state results correctly predict the position of the maximum of the cross section at E cm ≈ 40 keV, whereas 4-state results fail to correctly describe the region around the maximum. The reason for this is the fact that adiabatic approximation for a given two-state hidden crossing is applicable for values of the Schtueckelberg parameter >1. But with increase of principal quantum number N the Schtueckelberg parameter decreases as N -3. That is why the 4-state approach involving higher excited states fails at smaller collision energies E cm ≈ 15 keV, while the 2-state approximation which involves low lying states can be extended to higher collision energies.

Magnonic waveguide based on exchange-spring magnetic structure

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

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

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

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

NASA Astrophysics Data System (ADS)

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

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

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

PubMed

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

2008-05-01

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

Negative exchange interactions in coupled few-electron quantum dots

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

Double perovskites with strong spin-orbit coupling

NASA Astrophysics Data System (ADS)

Cook, Ashley M.

We first present theoretical analysis of powder inelastic neutron scattering experiments in Ba2FeReO6 performed by our experimental collaborators. Ba2FeReO6, a member of the double perovskite family of materials, exhibits half-metallic behavior and high Curie temperatures Tc, making it of interest for spintronics applications. To interpret the experimental data, we develop a local moment model, which incorporates the interaction of Fe spins with spin-orbital locked magnetic moments on Re, and show that it captures the experimental observations. We then develop a tight-binding model of the double perovskite Ba 2FeReO6, a room temperature ferrimagnet with correlated and spin-orbit coupled Re t2g electrons moving in the background of Fe moments stabilized by Hund's coupling. We show that for such 3d/5d double perovskites, strong correlations on the 5d-element (Re) are essential in driving a half-metallic ground state. Incorporating both strong spin-orbit coupling and the Hubbard repulsion on Re leads to a band structure consistent with ab initio calculations. The uncovered interplay of strong correlations and spin-orbit coupling lends partial support to our previous work, which used a local moment description to capture the spin wave dispersion found in neutron scattering measurements. We then adapt this tight-binding model to study {111}-grown bilayers of half-metallic double perovskites such as Sr2FeMoO6. The combination of spin-orbit coupling, inter-orbital hybridization and symmetry-allowed trigonal distortion leads to a rich phase diagram with tunable ferromagnetic order, topological C= +/-1, +/-2 Chern bands, and a C = +/-2 quantum anomalous Hall insulator regime. We have also performed theoretical analysis of inelastic neutron scattering (INS) experiments to investigate the magnetic excitations in the weakly distorted face-centered-cubic (fcc) iridate double perovskites La2ZnIrO 6 and La2MgIrO6. Models with dominant Kitaev exchange seem to most naturally account for the neutron data as well as the measured frustration parameters of these materials, while the uniaxial Ising anisotropy does not. Our findings highlight how even seemingly conventional magnetic orders in oxide materials containing heavy transition metal ions may be driven by highly-directional exchange interactions rooted in strong spin-orbit coupling. Motivated by experiments on the double perovskites La2ZnIrO 6 and La2MgIrO6, we lastly study the magnetism of spin-orbit coupled jeff =1/2 iridium moments on the three-dimensional, geometrically frustrated, facecentered cubic lattice. The symmetry-allowed nearest-neighbor interaction includes Heisenberg, Kitaev, and symmetric off-diagonal exchange. A Luttinger-Tisza analysis shows a rich variety of orders, including collinear AII type antiferromagnetism, stripe order with moments along the {111}-direction, and incommensurate non-coplanar spirals, and we use Monte Carlo simulations to determine their magnetic ordering temperatures.

Exchange bias for core/shell magnetic nanoparticles

NASA Astrophysics Data System (ADS)

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

2015-09-01

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

First-principles study of the giant magnetic anisotropy energy in bulk Na4IrO4

NASA Astrophysics Data System (ADS)

Wang, Di; Tang, Feng; Du, Yongping; Wan, Xiangang

2017-11-01

In 5 d transition-metal oxides, novel properties arise from the interplay of electron correlations and spin-orbit interactions. Na4IrO4 , where the 5 d transition-metal Ir atom occupies the center of the square-planar coordination environment, has attracted research interest. Based on density functional theory, we present a comprehensive investigation of electronic and magnetic properties of Na4IrO4 . We propose the magnetic ground-state configuration, and find that the magnetic easy axis is perpendicular to the IrO4 plane. The magnetic anisotropy energy (MAE) of Na4IrO4 is found to be giant. We estimate the magnetic parameters in the generalized symmetry-allowed spin model, and find that the next-nearest-neighbor exchange interaction J2 is much larger than other intersite exchange interactions and results in the magnetic ground-state configuration. The numerical results reveal that the anisotropy of interatomic spin-exchange interaction is quite small and the huge MAE comes from the single-ion anisotropy. This compound has a large spin gap but very narrow spin-wave dispersion, due to the large single-ion anisotropy and quite small intersite exchange couplings. We clarify that these remarkable magnetic features are originated from its highly isolated and low-symmetry IrO4 moiety. We also explore the possibility to further enhance the MAE.

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

NASA Astrophysics Data System (ADS)

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

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

Numerical simulation of proton exchange membrane fuel cells at high operating temperature

NASA Astrophysics Data System (ADS)

Peng, Jie; Lee, Seung Jae

A three-dimensional, single-phase, non-isothermal numerical model for proton exchange membrane (PEM) fuel cell at high operating temperature (T ≥ 393 K) was developed and implemented into a computational fluid dynamic (CFD) code. The model accounts for convective and diffusive transport and allows predicting the concentration of species. The heat generated from electrochemical reactions, entropic heat and ohmic heat arising from the electrolyte ionic resistance were considered. The heat transport model was coupled with the electrochemical and mass transport models. The product water was assumed to be vaporous and treated as ideal gas. Water transportation across the membrane was ignored because of its low water electro-osmosis drag force in the polymer polybenzimidazole (PBI) membrane. The results show that the thermal effects strongly affect the fuel cell performance. The current density increases with the increasing of operating temperature. In addition, numerical prediction reveals that the width and distribution of gas channel and current collector land area are key optimization parameters for the cell performance improvement.

Electric-field-induced modification in Curie temperature of Co monolayer on Pt(111)

NASA Astrophysics Data System (ADS)

Nakamura, Kohji; Oba, Mikito; Akiyama, Toru; Ito, Tomonori; Weinert, Michael

2015-03-01

Magnetism induced by an external electric field (E-field) has received much attention as a potential approach for controlling magnetism at the nano-scale with the promise of ultra-low energy power consumption. Here, the E-field-induced modification of the Curie temperature for a prototypical transition-metal thin layer of a Co monolayer on Pt(111) is investigated by first-principles calculations by using the full-potential linearized augmented plane wave method that treats spin-spiral structures in an E-field. An applied E-field modifies the magnon (spin-spiral formation) energies by a few meV, which leads to a modification of the exchange pair interaction parameters within the classical Heisenberg model. With inclusion of the spin-orbit coupling (SOC), the magnetocrystalline anisotropy and the Dzyaloshinskii-Morita interaction are obtained by the second variation SOC method. An E-field-induced modification of the Curie temperature is demonstrated by Monte Carlo simulations, in which a change in the exchange interaction is found to play a key role.

Semiconducting double-dot exchange-only qubit dynamics in the presence of magnetic and charge noises

NASA Astrophysics Data System (ADS)

Ferraro, E.; Fanciulli, M.; De Michielis, M.

2018-06-01

The effects of magnetic and charge noises on the dynamical evolution of the double-dot exchange-only qubit (DEOQ) is theoretically investigated. The DEOQ consisting of three electrons arranged in an electrostatically defined double quantum dot deserves special interest in quantum computation applications. Its advantages are in terms of fabrication, control and manipulation in view of implementation of fast single and two-qubit operations through only electrical tuning. The presence of the environmental noise due to nuclear spins and charge traps, in addition to fluctuations in the applied magnetic field and charge fluctuations on the electrostatic gates adopted to confine the electrons, is taken into account including random magnetic field and random coupling terms in the Hamiltonian. The behavior of the return probability as a function of time for initial conditions of interest is presented. Moreover, through an envelope-fitting procedure on the return probabilities, coherence times are extracted when model parameters take values achievable experimentally in semiconducting devices.

Flexoelectro-optic effect and two-beam energy exchange in a hybrid photorefractive cholesteric cell with a short-pitch horizontal helix

NASA Astrophysics Data System (ADS)

Reshetnyak, V. Yu.; Pinkevych, I. P.; Evans, D. R.

2018-06-01

We develop a theoretical model to describe two-beam energy exchange in a hybrid photorefractive cholesteric cell with a short-pitch helix oriented parallel to the cell substrates (so-called uniformly lying helix configuration). Weak and strong light beams incident on the hybrid cell interfere and induce a periodic space-charge field in the photorefractive substrate of the cell, which penetrates into the cholesteric liquid crystal (LC). Due to the flexoelectro-optic effect an interaction of the photorefractive field with the LC flexopolarization causes the spatially periodic modulation of the helix axis in the plane parallel to the cell substrates. Coupling of a weak signal beam with a strong pump beam at the LC permittivity grating, induced by the periodically tilted helix axis, leads to the energy gain of the weak signal beam. Dependence of the signal beam gain coefficient on the parameters of the short-pitch cholesteric LC is studied.

Magnetic properties of Ruddlesden-Popper phases Sr3 -xYx(Fe1.25Ni0.75) O7 -δ : A combined experimental and theoretical investigation

NASA Astrophysics Data System (ADS)

Keshavarz, Samara; Kontos, Sofia; Wardecki, Dariusz; Kvashnin, Yaroslav O.; Pereiro, Manuel; Panda, Swarup K.; Sanyal, Biplab; Eriksson, Olle; Grins, Jekabs; Svensson, Gunnar; Gunnarsson, Klas; Svedlindh, Peter

2018-04-01

We present a comprehensive study of the magnetic properties of Sr3 -xYx(Fe1.25Ni0.75) O7 -δ (0 ≤x ≤0.75 ). Experimentally, the magnetic properties are investigated using superconducting quantum interference device (SQUID) magnetometry and neutron powder diffraction (NPD). This is complemented by a theoretical study based on density functional theory as well as the Heisenberg exchange parameters. Experimental results show an increase in the Néel temperature (TN) with an increase of Y concentrations and O occupancy. The NPD data reveal that all samples are antiferromagnetically ordered at low temperatures, which has been confirmed by our theoretical simulations for the selected samples. Our first-principles calculations suggest that the three-dimensional magnetic order is stabilized due to finite interlayer exchange couplings. The latter give rise to finite interlayer spin-spin correlations, which disappear above TN.

Ginzburg-Landau theory, strong coupling corrections and exchange enhancements: Can spin fluctuations give high T c's?

NASA Astrophysics Data System (ADS)

Quader, Khandker F.; Salamon, M. B.

1988-06-01

Ginzburg-Landau theory is used to explore the thermodynamic and electrodynamic properties of YBa 2Cu 3O 7-δ, and to determine γ, m ∗/m and the exchange enhancement. This material is found to be in a moderately strong coupling regime, intermediate between dirty and clean limits; strong coupling corrections are estimated. It is shown that, irrespective of the choice of the carrier density, spin fluctuations are unable to give a sufficiently large T c. An upper bound is given for the T c due spin-fluctuation-mediated pairing.

Determination of melamine in animal feed based on liquid chromatography tandem mass spectrometry analysis and dynamic microwave-assisted extraction coupled on-line with strong cation-exchange resin clean-up.

PubMed

Chen, Ligang; Zeng, Qinglei; Du, Xiaobo; Sun, Xin; Zhang, Xiaopan; Xu, Yang; Yu, Aimin; Zhang, Hanqi; Ding, Lan

2009-11-01

In this work, a new method was developed for the determination of melamine (MEL) in animal feed. The method was based on the on-line coupling of dynamic microwave-assisted extraction (DMAE) to strong cation-exchange (SCX) resin clean-up. The MEL was first extracted by 90% acidified methanol aqueous solution (v/v, pH = 3) under the action of microwave energy, and then the extract was cooled and passed through the SCX resin. Thus, the protonated MEL was retained on the resin through ion exchange interaction and the sample matrixes were washed out. Some obvious benefits were achieved, such as acceleration of analytical process, together with reduction in manual handling, risk of contamination, loss of analyte, and sample consumption. Finally, the analyte was separated by a liquid chromatograph with a SCX analytical column, and then identified and quantitatived by a tandem mass spectrometry with positive ionization mode and multiple-reaction monitoring. The DMAE parameters were optimized by the Box-Behnken design. The linearity of quantification obtained by analyzing matrix-matched standards is in the range of 50-5,000 ng g(-1). The limit of detection and limit of quantification obtained are 12.3 and 41.0 ng g(-1), respectively. The mean intra- and inter-day precisions expressed as relative standard deviations with three fortified levels (50, 250, and 500 ng g(-1)) are 5.1% and 7.3%, respectively, and the recoveries of MEL are in the range of 76.1-93.5%. The proposed method was successfully applied to determine MEL in different animal feeds obtained from the local market. MEL was detectable with the contents of 279, 136, and 742 ng g(-1) in three samples.

Repetitively Coupled Chemical Reduction and Galvanic Exchange as a Synthesis Strategy for Expanding Applicable Number of Pt Atoms in Dendrimer-Encapsulated Pt Nanoparticles.

PubMed

Cho, Taehoon; Yoon, Chang Won; Kim, Joohoon

2018-06-13

In this study, we report the controllable synthesis of dendrimer-encapsulated Pt nanoparticles (Pt DENs) utilizing repetitively coupled chemical reduction and galvanic exchange reactions. The synthesis strategy allows the expansion of the applicable number of Pt atoms encapsulated inside dendrimers to more than 1000 without being limited by the fixed number of complexation sites for Pt 2+ precursor ions in the dendrimers. The synthesis of Pt DENs is achieved in a short period of time (i.e., ∼10 min) simply by the coaddition of appropriate amounts of Cu 2+ and Pt 2+ precursors into aqueous dendrimer solution and subsequent addition of reducing agents such as BH 4 - , resulting in fast and selective complexation of Cu 2+ with the dendrimers and subsequent chemical reduction of the complexed Cu 2+ while uncomplexed Pt 2+ precursors remain oxidized. Interestingly, the chemical reduction of Cu 2+ , leading to the formation of Cu nanoparticles encapsulated inside the dendrimers, is coupled with the galvanic exchange of the Cu nanoparticles with the nearby Pt 2+ . This coupling repetitively proceeds until all of the added Pt 2+ ions form into Pt nanoparticles encapsulated inside the dendrimers. In contrast to the conventional method utilizing direct chemical reduction, this repetitively coupled chemical reduction and galvanic exchange enables a substantial increase in the applicable number of Pt atoms up to 1320 in Pt DENs while maintaining the unique features of DENs.

Photo- and electroproduction of K+Λ with a unitarity-restored isobar model

NASA Astrophysics Data System (ADS)

Skoupil, D.; Bydžovský, P.

2018-02-01

Exploiting the isobar model, kaon photo- and electroproduction on the proton in the resonance region comes under scrutiny. An upgrade of our previous model, comprising higher-spin nucleon and hyperon exchanges in the consistent formalism, was accomplished by implementing energy-dependent widths of nucleon resonances, which leads to a different choice of hadron form factor with much softer values of cutoff parameter for the resonant part. For a reliable description of electroproduction, the necessity of including longitudinal couplings of nucleon resonances to virtual photons was revealed. We present a new model whose free parameters were adjusted to photo- and electroproduction data and which provides a reliable overall description of experimental data in all kinematic regions. The majority of nucleon resonances chosen in this analysis coincide with those selected in our previous analysis and also in the Bayesian analysis with the Regge-plus-resonance model as the states contributing to this process with the highest probability.

Matter rogue waves in an F=1 spinor Bose-Einstein condensate.

PubMed

Qin, Zhenyun; Mu, Gui

2012-09-01

We report new types of matter rogue waves of a spinor (three-component) model of the Bose-Einstein condensate governed by a system of three nonlinearly coupled Gross-Pitaevskii equations. The exact first-order rational solutions containing one free parameter are obtained by means of a Darboux transformation for the integrable system where the mean-field interaction is attractive and the spin-exchange interaction is ferromagnetic. For different choices of the parameter, there exists a variety of different shaped solutions including two peaks in bright rogue waves and four dips in dark rogue waves. Furthermore, by utilizing the relation between the three-component and the one-component versions of the nonlinear Schrödinger equation, we can devise higher-order rational solutions, in which three components have different shapes. In addition, it is noteworthy that dark rogue wave features disappear in the third-order rational solution.

Investigation of electronic and magnetic properties of FeS: First principle and Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Bouachraoui, Rachid; El Hachimi, Abdel Ghafour; Ziat, Younes; Bahmad, Lahoucine; Tahiri, Najim

2018-06-01

Electronic and magnetic properties of hexagonal Iron (II) Sulfide (hexagonal FeS) have been investigated by combining the Density functional theory (DFT) and Monte Carlo simulations (MCS). This compound is constituted by magnetic hexagonal lattice occupied by Fe2+ with spin state (S = 2). Based on ab initio method, we calculated the exchange coupling JFe-Fe between two magnetic atoms Fe-Fe in different directions. Also phase transitions, magnetic stability and magnetizations have been investigated in the framework of Monte Carlo simulations. Within this method, a second phase transition is observed at the Néel temperature TN = 450 K. This finding in good agreement with the reported data in the literature. The effect of the applied different parameters showed how can these parameters affect the critical temperature of this system. Moreover, we studied the density of states and found that the hexagonal FeS will be a promoting material for spintronic applications.

Manipulating femtosecond spin-orbit torques with laser pulse sequences to control magnetic memory states and ringing

NASA Astrophysics Data System (ADS)

Lingos, P. C.; Wang, J.; Perakis, I. E.

2015-05-01

Femtosecond (fs) coherent control of collective order parameters is important for nonequilibrium phase dynamics in correlated materials. Here, we propose such control of ferromagnetic order based on using nonadiabatic optical manipulation of electron-hole (e -h ) photoexcitations to create fs carrier-spin pulses with controllable direction and time profile. These spin pulses are generated due to the time-reversal symmetry breaking arising from nonperturbative spin-orbit and magnetic exchange couplings of coherent photocarriers. By tuning the nonthermal populations of exchange-split, spin-orbit-coupled semiconductor band states, we can excite fs spin-orbit torques that control complex magnetization pathways between multiple magnetic memory states. We calculate the laser-induced fs magnetic anisotropy in the time domain by using density matrix equations of motion rather than the quasiequilibrium free energy. By comparing to pump-probe experiments, we identify a "sudden" out-of-plane magnetization canting displaying fs magnetic hysteresis, which agrees with switchings measured by the static Hall magnetoresistivity. This fs transverse spin-canting switches direction with magnetic state and laser frequency, which distinguishes it from the longitudinal nonlinear optical and demagnetization effects. We propose that sequences of clockwise or counterclockwise fs spin-orbit torques, photoexcited by shaping two-color laser-pulse sequences analogous to multidimensional nuclear magnetic resonance (NMR) spectroscopy, can be used to timely suppress or enhance magnetic ringing and switching rotation in magnetic memories.

Optimization of Borehole Thermal Energy Storage System Design Using Comprehensive Coupled Simulation Models

NASA Astrophysics Data System (ADS)

Welsch, Bastian; Rühaak, Wolfram; Schulte, Daniel O.; Formhals, Julian; Bär, Kristian; Sass, Ingo

2017-04-01

Large-scale borehole thermal energy storage (BTES) is a promising technology in the development of sustainable, renewable and low-emission district heating concepts. Such systems consist of several components and assemblies like the borehole heat exchangers (BHE), other heat sources (e.g. solarthermics, combined heat and power plants, peak load boilers, heat pumps), distribution networks and heating installations. The complexity of these systems necessitates numerical simulations in the design and planning phase. Generally, the subsurface components are simulated separately from the above ground components of the district heating system. However, as fluid and heat are exchanged, the subsystems interact with each other and thereby mutually affect their performances. For a proper design of the overall system, it is therefore imperative to take into account the interdependencies of the subsystems. Based on a TCP/IP communication we have developed an interface for the coupling of a simulation package for heating installations with a finite element software for the modeling of the heat flow in the subsurface and the underground installations. This allows for a co-simulation of all system components, whereby the interaction of the different subsystems is considered. Furthermore, the concept allows for a mathematical optimization of the components and the operational parameters. Consequently, a finer adjustment of the system can be ensured and a more precise prognosis of the system's performance can be realized.

Spin orbital singlet system FeSc2S4 under pressure

NASA Astrophysics Data System (ADS)

Biffin, Alun; Chernyshov, Dmitry; Canevet, Emmanuel; Fennell, Tom; White, Jonathan S.; Khasanov, Rustem; Luetkens, Hubertus; Loidl, Alois; Tsurkan, Vladimir; Rüegg, Christian

The role of orbital degrees of freedom in quantum magnets is receiving intense focus recently, with the understanding that spin-orbit coupled systems can display physics qualitatively different from their spin only counter parts. An example is the spin-orbital singlet (SOS) state, which can provide an alternative to the conventional spin and orbitally ordered groundstates of quantum magnets. In such a scenario, the relative strengths of the exchange interaction and spin orbit coupling parameters determine the low temperature structure, with the former preferring ordered moments and the latter a non-magnetic singlet. Moreover the quantum critical point separating these two phases is rather unique in that it marks the onset of criticality in both the spin and orbital sectors. This SOS picture has recently been applied to FeSc2S4, where despite strong antiferromagnetic exchange between Jahn-Teller active Fe2+ ions no experimental signature of spin or orbital order has been detected. Building on our previous neutron scattering measurements, we have used hydrostatic pressure in neutron scattering, muon spin rotation and x-ray diffraction measurements to probe the unique phase diagram of FeSc2S4. My talk will focus on the results and interpretation of these experiments SNF SCOPES project IZ73Z0_152734/1, the Marie Curie FP7 COFUND PSI Fellowship program, Swiss National Science Foundation.

Locomotor-Respiratory Coupling in Wheelchair Racing Athletes: A Pilot Study.

PubMed

Perret, Claudio; Wenger, Martin; Leicht, Christof A; Goosey-Tolfrey, Victoria L

2016-01-01

In wheelchair racing, respiratory muscles of the rib cage are concomitantly involved in non-ventilatory functions during wheelchair propulsion. However, the relationship between locomotor-respiratory coupling (LRC: the ratio between push and breathing frequency), respiratory parameters and work efficiency is unknown. Therefore, the aim of the present study was to investigate the LRC in wheelchair racers over different race distances. Eight trained and experienced wheelchair racers completed three time-trials over the distances of 400, 800, and 5000 m on a training roller in randomized order. During the time trials, ventilatory and gas exchange variables as well as push frequency were continuously registered to determine possible LRC strategies. Four different coupling ratios were identified, namely 1:1; 2:1, 3:1 as well as a 1:1/2:1 alternating type, respectively. The 2:1 coupling was the most dominant type. The 1:1/2:1 alternating coupling type was found predominantly during the 400 m time-trial. Longer race distances tended to result in an increased coupling ratio (e.g., from 1:1 toward 2:1), and an increase in coupling ratio toward a more efficient respiration was found over the 5000 m distance. A significant correlation (r = 0.80, p < 0.05) between respiratory frequency and the respiratory equivalent for oxygen was found for the 400 m and the 800 m time-trials. These findings suggest that a higher coupling ratio indicates enhanced breathing work efficiency with a concomitant deeper and slower respiration during wheelchair racing. Thus, the selection of an appropriate LRC strategy may help to optimize wheelchair racing performance.

Light-matter interaction in the strong coupling regime: configurations, conditions, and applications.

PubMed

Dovzhenko, D S; Ryabchuk, S V; Rakovich, Yu P; Nabiev, I R

2018-02-22

Resonance interaction between a molecular transition and a confined electromagnetic field can reach the coupling regime where coherent exchange of energy between light and matter becomes reversible. In this case, two new hybrid states separated in energy are formed instead of independent eigenstates, which is known as Rabi splitting. This modification of the energy spectra of the system offers new possibilities for controlled impact on various fundamental properties of coupled matter (such as the rate of chemical reactions and the conductivity of organic semiconductors). To date, the strong coupling regime has been demonstrated in many configurations under different ambient conditions. However, there is still no comprehensive approach to determining parameters for achieving the strong coupling regime for a wide range of practical applications. In this review, a detailed analysis of various systems and corresponding conditions for reaching strong coupling is carried out and their advantages and disadvantages, as well as the prospects for application, are considered. The review also summarizes recent experiments in which the strong coupling regime has led to new interesting results, such as the possibility of collective strong coupling between X-rays and matter excitation in a periodic array of Fe isotopes, which extends the applications of quantum optics; a strong amplification of the Raman scattering signal from a coupled system, which can be used in surface-enhanced and tip-enhanced Raman spectroscopy; and more efficient second-harmonic generation from the low polaritonic state, which is promising for nonlinear optics. The results reviewed demonstrate great potential for further practical applications of strong coupling in the fields of photonics (low-threshold lasers), quantum communications (switches), and biophysics (molecular fingerprinting).

Ultrafast Photoinduced Multimode Antiferromagnetic Spin Dynamics in Exchange-Coupled Fe/RFeO3 (R = Er or Dy) Heterostructures.

PubMed

Tang, Jin; Ke, Yajiao; He, Wei; Zhang, Xiangqun; Zhang, Wei; Li, Na; Zhang, Yongsheng; Li, Yan; Cheng, Zhaohua

2018-05-25

Antiferromagnetic spin dynamics is important for both fundamental and applied antiferromagnetic spintronic devices; however, it is rarely explored by external fields because of the strong exchange interaction in antiferromagnetic materials. Here, the photoinduced excitation of ultrafast antiferromagnetic spin dynamics is achieved by capping antiferromagnetic RFeO 3 (R = Er or Dy) with an exchange-coupled ferromagnetic Fe film. Compared with antiferromagnetic spin dynamics of bare RFeO 3 orthoferrite single crystals, which can be triggered effectively by ultrafast laser heating just below the phase transition temperature, the ultrafast photoinduced multimode antiferromagnetic spin dynamic modes, for exchange-coupled Fe/RFeO 3 heterostructures, including quasiferromagnetic resonance, impurity, coherent phonon, and quasiantiferromagnetic modes, are observed in a temperature range of 10-300 K. These experimental results not only offer an effective means to trigger ultrafast antiferromagnetic spin dynamics of rare-earth orthoferrites, but also shed light on the ultrafast manipulation of antiferromagnetic magnetization in Fe/RFeO 3 heterostructures. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

NASA Astrophysics Data System (ADS)

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

2016-04-01

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

Manifestation of intra-atomic 5d6s-4f exchange coupling in photoexcited gadolinium

NASA Astrophysics Data System (ADS)

Zhang, G. P.; Jenkins, T.; Bennett, M.; Bai, Y. H.

2017-12-01

Intra-atomic exchange couplings (IECs) between 5d6s and 4f electrons are ubiquitous in rare-earth metals and play a critical role in spin dynamics. However, detecting them in real time domain has been difficult. Here we show the direct evidence of IEC between 5d6s and 4f electrons in gadolinium. Upon femtosecond laser excitation, 5d6s electrons are directly excited; their majority bands shift toward the Fermi level while their minority bands do the opposite. For the first time, our first-principles minority shift now agrees with the experiment quantitatively. Excited 5d6s electrons lower the exchange potential barrier for 4f electrons, so the 4f states are also shifted in energy, a prediction that can be tested experimentally. Although a significant number of 5d6s electrons, some several eV below the Fermi level, are excited out of the Fermi sea, there is no change in the 4f states, a clear manifestation of intra-atomic exchange coupling.

Microscopic origin of electric-field-induced modulation of Curie temperature in cobalt

NASA Astrophysics Data System (ADS)

Ando, Fuyuki; Yamada, Kihiro T.; Koyama, Tomohiro; Ishibashi, Mio; Shiota, Yoichi; Moriyama, Takahiro; Chiba, Daichi; Ono, Teruo

2018-07-01

The Curie temperature T C is one of the most fundamental physical properties of ferromagnetic materials and can be described by the Weiss molecular field theory with the exchange interaction of neighboring atoms. Here, we demonstrate the electrical control of exchange coupling in cobalt films through direct magnetization measurements. We find that the reduction in magnetization with temperature, which is caused by thermal spin wave excitation and scales with Bloch’s law, clearly depends on the applied electric field. Furthermore, we confirm that the correlation between the electric-field-induced modulation of T C and that of exchange coupling follows the Weiss molecular field theory.

Exact Mapping from Many-Spin Hamiltonians to Giant-Spin Hamiltonians.

PubMed

Ghassemi Tabrizi, Shadan; Arbuznikov, Alexei V; Kaupp, Martin

2018-03-26

Thermodynamic and spectroscopic data of exchange-coupled molecular spin clusters (e.g. single-molecule magnets) are routinely interpreted in terms of two different models: the many-spin Hamiltonian (MSH) explicitly considers couplings between individual spin centers, while the giant-spin Hamiltonian (GSH) treats the system as a single collective spin. When isotropic exchange coupling is weak, the physical compatibility between both spin Hamiltonian models becomes a serious concern, due to mixing of spin multiplets by local zero-field splitting (ZFS) interactions ('S-mixing'). Until now, this effect, which makes the mapping MSH→GSH ('spin projection') non-trivial, had only been treated perturbationally (up to third order), with obvious limitations. Here, based on exact diagonalization of the MSH, canonical effective Hamiltonian theory is applied to construct a GSH that exactly matches the energies of the relevant (2S+1) states comprising an effective spin multiplet. For comparison, a recently developed strategy for the unique derivation of effective ('pseudospin') Hamiltonians, now routinely employed in ab initio calculations of mononuclear systems, is adapted to the problem of spin projection. Expansion of the zero-field Hamiltonian and the magnetic moment in terms of irreducible tensor operators (or Stevens operators) yields terms of all ranks k (up to k=2S) in the effective spin. Calculations employing published MSH parameters illustrate exact spin projection for the well-investigated [Ni(hmp)(dmb)Cl] 4 ('Ni 4 ') single-molecule magnet, which displays weak isotropic exchange (dmb=3,3-dimethyl-1-butanol, hmp - is the anion of 2-hydroxymethylpyridine). The performance of the resulting GSH in finite field is assessed in terms of EPR resonances and diabolical points. The large tunnel splitting in the M=± 4 ground doublet of the S=4 multiplet, responsible for fast tunneling in Ni 4 , is attributed to a Stevens operator with eightfold rotational symmetry, marking the first quantification of a k=8 term in a spin cluster. The unique and exact mapping MSH→GSH should be of general importance for weakly-coupled systems; it represents a mandatory ultimate step for comparing theoretical predictions (e.g. from quantum-chemical calculations) to ZFS, hyperfine or g-tensors from spectral fittings. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Anisotropic exchange interaction induced by a single photon in semiconductor microcavities

NASA Astrophysics Data System (ADS)

Chiappe, G.; Fernández-Rossier, J.; Louis, E.; Anda, E. V.

2005-12-01

We investigate coupling of localized spins in a semiconductor quantum dot embedded in a microcavity. The lowest cavity mode and the quantum dot exciton are coupled and close in energy, forming a polariton. The fermions forming the exciton interact with localized spins via exchange. Exact diagonalization of a Hamiltonian in which photons, spins, and excitons are treated quantum mechanically shows that a single polariton induces a sizable indirect anisotropic exchange interaction between spins. At sufficiently low temperatures strong ferromagnetic correlations show up without an appreciable increase in exciton population. In the case of a (Cd,Mn)Te quantum dot, Mn-Mn ferromagnetic coupling is still significant at 1 K : spin-spin correlation around 3 for exciton occupation smaller than 0.3. We find that the interaction mediated by photon-polaritons is 10 times stronger than the one induced by a classical field for equal Rabi splitting.

Hidden Interface Driven Exchange Coupling in Oxide Heterostructures

DOE PAGES

Chen, Aiping; Wang, Qiang; Fitzsimmons, Michael R.; ...

2017-05-02

In a variety of emergent phenomena have been enabled by interface engineering in complex oxides. The existence of an intrinsic interfacial layer has often been found at oxide heterointerfaces. But, the role of such an interlayerin controlling functionalities is not fully explored. Here, we report the control of the exchange bias (EB) in single-phase manganite thin films with nominallyuniform chemical composition across the interfaces. The sign of EB depends on the magnitude of the cooling field. A pinned layer, confirmed by polarized neutron reflectometry, provides the source of unidirectional anisotropy. The origin of the exchange bias coupling is discussed inmore » terms of magnetic interactions between the interfacial ferromagnetically reduced layer and the bulk ferromagnetic region. The sign of EB is related to the frustration of antiferromagnetic coupling between the ferromagnetic region and the pinned layer. These results shed new light on using oxide interfaces to design functional spintronic devices.« less

Ultrafast optical modification of exchange interactions in iron oxides

NASA Astrophysics Data System (ADS)

Mikhaylovskiy, R. V.; Hendry, E.; Secchi, A.; Mentink, J. H.; Eckstein, M.; Wu, A.; Pisarev, R. V.; Kruglyak, V. V.; Katsnelson, M. I.; Rasing, Th.; Kimel, A. V.

2015-09-01

Ultrafast non-thermal manipulation of magnetization by light relies on either indirect coupling of the electric field component of the light with spins via spin-orbit interaction or direct coupling between the magnetic field component and spins. Here we propose a scenario for coupling between the electric field of light and spins via optical modification of the exchange interaction, one of the strongest quantum effects with strength of 103 Tesla. We demonstrate that this isotropic opto-magnetic effect, which can be called inverse magneto-refraction, is allowed in a material of any symmetry. Its existence is corroborated by the experimental observation of terahertz emission by spin resonances optically excited in a broad class of iron oxides with a canted spin configuration. From its strength we estimate that a sub-picosecond modification of the exchange interaction by laser pulses with fluence of about 1 mJ cm-2 acts as a pulsed effective magnetic field of 0.01 Tesla.

Properties of Exchange Coupled All-garnet Magneto-Optic Thin Film Multilayer Structures

PubMed Central

Nur-E-Alam, Mohammad; Vasiliev, Mikhail; Kotov, Viacheslav A.; Balabanov, Dmitry; Akimov, Ilya; Alameh, Kamal

2015-01-01

The effects of exchange coupling on magnetic switching properties of all-garnet multilayer thin film structures are investigated. All-garnet structures are fabricated by sandwiching a magneto-soft material of composition type Bi1.8Lu1.2Fe3.6Al1.4O12 or Bi3Fe5O12:Dy2O3 in between two magneto-hard garnet material layers of composition type Bi2Dy1Fe4Ga1O12 or Bi2Dy1Fe4Ga1O12:Bi2O3. The fabricated RF magnetron sputtered exchange-coupled all-garnet multilayers demonstrate a very attractive combination of magnetic properties, and are of interest for emerging applications in optical sensors and isolators, ultrafast nanophotonics and magneto-plasmonics. An unconventional type of magnetic hysteresis behavior not observed previously in magnetic garnet thin films is reported and discussed. PMID:28788043

Scalable free energy calculation of proteins via multiscale essential sampling

NASA Astrophysics Data System (ADS)

Moritsugu, Kei; Terada, Tohru; Kidera, Akinori

2010-12-01

A multiscale simulation method, "multiscale essential sampling (MSES)," is proposed for calculating free energy surface of proteins in a sizable dimensional space with good scalability. In MSES, the configurational sampling of a full-dimensional model is enhanced by coupling with the accelerated dynamics of the essential degrees of freedom. Applying the Hamiltonian exchange method to MSES can remove the biasing potential from the coupling term, deriving the free energy surface of the essential degrees of freedom. The form of the coupling term ensures good scalability in the Hamiltonian exchange. As a test application, the free energy surface of the folding process of a miniprotein, chignolin, was calculated in the continuum solvent model. Results agreed with the free energy surface derived from the multicanonical simulation. Significantly improved scalability with the MSES method was clearly shown in the free energy calculation of chignolin in explicit solvent, which was achieved without increasing the number of replicas in the Hamiltonian exchange.

Nuclear magnetic relaxation by the dipolar EMOR mechanism: Three-spin systems

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

Chang, Zhiwei; Halle, Bertil, E-mail: bertil.halle@bpc.lu.se

2016-07-21

In aqueous systems with immobilized macromolecules, including biological tissue, the longitudinal spin relaxation of water protons is primarily induced by exchange-mediated orientational randomization (EMOR) of intra- and intermolecular magnetic dipole-dipole couplings. Starting from the stochastic Liouville equation, we have developed a non-perturbative theory that can describe relaxation by the dipolar EMOR mechanism over the full range of exchange rates, dipole couplings, and Larmor frequencies. Here, we implement the general dipolar EMOR theory for a macromolecule-bound three-spin system, where one, two, or all three spins exchange with the bulk solution phase. In contrast to the previously studied two-spin system with amore » single dipole coupling, there are now three dipole couplings, so relaxation is affected by distinct correlations as well as by self-correlations. Moreover, relaxation can now couple the magnetizations with three-spin modes and, in the presence of a static dipole coupling, with two-spin modes. As a result of this complexity, three secondary dispersion steps with different physical origins can appear in the longitudinal relaxation dispersion profile, in addition to the primary dispersion step at the Larmor frequency matching the exchange rate. Furthermore, and in contrast to the two-spin system, longitudinal relaxation can be significantly affected by chemical shifts and by the odd-valued (“imaginary”) part of the spectral density function. We anticipate that the detailed studies of two-spin and three-spin systems that have now been completed will provide the foundation for developing an approximate multi-spin dipolar EMOR theory sufficiently accurate and computationally efficient to allow quantitative molecular-level interpretation of frequency-dependent water-proton longitudinal relaxation data from biophysical model systems and soft biological tissue.« less

Heat recovery system employing a temperature controlled variable speed fan

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

Jones, W.T.

1986-05-20

A heat recovery system is described for use in recovering heat from an industrial process producing a heated fluid comprising: a source of inlet air; a housing coupled to the source and including a heat exchanger; means for passing the heated fluid through the heat exchanger; the housing including means for moving a variable volume of air adjustable over a continuous range from the source through the heat exchanger; air discharge means communicating with the housing for discharging air which has passed through the heat exchanger; a control system including first temperature sensing means for sensing the discharge temperature ofmore » the discharge air moving through the discharge means and a control circuit coupled to the first temperature sensing means and to the moving means for varying the volume of air moved in response to the sensed discharge temperature to control the temperature of discharge air passing through the discharge means at a first predetermined value; and the control system including second temperature sensing means for sensing the temperature of the source of inlet air and valve means coupled to and controlled by the control circuit to cause liquid to bypass the heat exchanger when the inlet air temperature rises above a second predetermined value.« less

Dynamics of leaf gas exchange, xylem and phloem transport, water potential and carbohydrate concentration in a realistic 3-D model tree crown.

PubMed

Nikinmaa, Eero; Sievänen, Risto; Hölttä, Teemu

2014-09-01

Tree models simulate productivity using general gas exchange responses and structural relationships, but they rarely check whether leaf gas exchange and resulting water and assimilate transport and driving pressure gradients remain within acceptable physical boundaries. This study presents an implementation of the cohesion-tension theory of xylem transport and the Münch hypothesis of phloem transport in a realistic 3-D tree structure and assesses the gas exchange and transport dynamics. A mechanistic model of xylem and phloem transport was used, together with a tested leaf assimilation and transpiration model in a realistic tree architecture to simulate leaf gas exchange and water and carbohydrate transport within an 8-year-old Scots pine tree. The model solved the dynamics of the amounts of water and sucrose solute in the xylem, cambium and phloem using a fine-grained mesh with a system of coupled ordinary differential equations. The simulations predicted the observed patterns of pressure gradients and sugar concentration. Diurnal variation of environmental conditions influenced tree-level gradients in turgor pressure and sugar concentration, which are important drivers of carbon allocation. The results and between-shoot variation were sensitive to structural and functional parameters such as tree-level scaling of conduit size and phloem unloading. Linking whole-tree-level water and assimilate transport, gas exchange and sink activity opens a new avenue for plant studies, as features that are difficult to measure can be studied dynamically with the model. Tree-level responses to local and external conditions can be tested, thus making the approach described here a good test-bench for studies of whole-tree physiology.

Quantum criticality of a spin-1 XY model with easy-plane single-ion anisotropy via a two-time Green function approach avoiding the Anderson-Callen decoupling

NASA Astrophysics Data System (ADS)

Mercaldo, M. T.; Rabuffo, I.; De Cesare, L.; Caramico D'Auria, A.

2016-04-01

In this work we study the quantum phase transition, the phase diagram and the quantum criticality induced by the easy-plane single-ion anisotropy in a d-dimensional quantum spin-1 XY model in absence of an external longitudinal magnetic field. We employ the two-time Green function method by avoiding the Anderson-Callen decoupling of spin operators at the same sites which is of doubtful accuracy. Following the original Devlin procedure we treat exactly the higher order single-site anisotropy Green functions and use Tyablikov-like decouplings for the exchange higher order ones. The related self-consistent equations appear suitable for an analysis of the thermodynamic properties at and around second order phase transition points. Remarkably, the equivalence between the microscopic spin model and the continuous O(2) -vector model with transverse-Ising model (TIM)-like dynamics, characterized by a dynamic critical exponent z=1, emerges at low temperatures close to the quantum critical point with the single-ion anisotropy parameter D as the non-thermal control parameter. The zero-temperature critic anisotropy parameter Dc is obtained for dimensionalities d > 1 as a function of the microscopic exchange coupling parameter and the related numerical data for different lattices are found to be in reasonable agreement with those obtained by means of alternative analytical and numerical methods. For d > 2, and in particular for d=3, we determine the finite-temperature critical line ending in the quantum critical point and the related TIM-like shift exponent, consistently with recent renormalization group predictions. The main crossover lines between different asymptotic regimes around the quantum critical point are also estimated providing a global phase diagram and a quantum criticality very similar to the conventional ones.

A porous flow approach to model thermal non-equilibrium applicable to melt migration

NASA Astrophysics Data System (ADS)

Schmeling, Harro; Marquart, Gabriele; Grebe, Michael

2018-01-01

We develop an approach for heat exchange between a fluid and a solid phase of a porous medium where the temperatures of the fluid and matrix are not in thermal equilibrium. The formulation considers moving of the fluid within a resting or deforming porous matrix in an Eulerian coordinate system. The approach can be applied, for example, to partially molten systems or to brine transport in porous rocks. We start from an existing theory for heat exchange where the energy conservation equations for the fluid and the solid phases are separated and coupled by a heat exchange term. This term is extended to account for the full history of heat exchange. It depends on the microscopic geometry of the fluid phase. For the case of solid containing hot, fluid-filled channels, we derive an expression based on a time-dependent Fourier approach for periodic half-waves. On the macroscopic scale, the temporal evolution of the heat exchange leads to a convolution integral along the flow path of the solid, which simplifies considerably in case of a resting matrix. The evolution of the temperature in both phases with time is derived by inserting the heat exchange term into the energy equations. We explore the effects of thermal non-equilibrium between fluid and solid by considering simple cases with sudden temperature differences between fluid and solid as initial or boundary conditions, and by varying the fluid velocity with respect to the resting porous solid. Our results agree well with an analytical solution for non-moving fluid and solid. The temperature difference between solid and fluid depends on the Peclet number based on the Darcy velocity. For Peclet numbers larger than 1, the temperature difference after one diffusion time reaches 5 per cent of \\tilde{T} or more (\\tilde{T} is a scaling temperature, e.g. the initial temperature difference). Thus, our results imply that thermal non-equilibrium can play an important role for melt migration through partially molten systems where melt focuses into melt channels near the transition to melt ascent by dykes. Our method is based on solving the convolution integration for the heat exchange over the full flow history, which is numerically expensive. We tested to replace the heat exchange term by an instantaneous, approximate term. We found considerable errors on the short timescale, but a good agreement on the long timescale if appropriate parameters for the approximate terms are used. We derived these parameters which may be implemented in fully dynamical two-phase flow formulations of melt migration in the Earth.

Exploring Replica-Exchange Wang-Landau sampling in higher-dimensional parameter space

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

Valentim, Alexandra; Rocha, Julio C. S.; Tsai, Shan-Ho

We considered a higher-dimensional extension for the replica-exchange Wang-Landau algorithm to perform a random walk in the energy and magnetization space of the two-dimensional Ising model. This hybrid scheme combines the advantages of Wang-Landau and Replica-Exchange algorithms, and the one-dimensional version of this approach has been shown to be very efficient and to scale well, up to several thousands of computing cores. This approach allows us to split the parameter space of the system to be simulated into several pieces and still perform a random walk over the entire parameter range, ensuring the ergodicity of the simulation. Previous work, inmore » which a similar scheme of parallel simulation was implemented without using replica exchange and with a different way to combine the result from the pieces, led to discontinuities in the final density of states over the entire range of parameters. From our simulations, it appears that the replica-exchange Wang-Landau algorithm is able to overcome this diculty, allowing exploration of higher parameter phase space by keeping track of the joint density of states.« less

Coupled Atmosphere-Wave-Ocean Modeling of Tropical Cyclones: Progress, Challenges, and Ways Forward

NASA Astrophysics Data System (ADS)

Chen, Shuyi

2015-04-01

It has long been recognized that air-sea interaction plays an important role in tropical cyclones (TC) intensity change. However, most current numerical weather prediction (NWP) models are deficient in predicting TC intensity. The extreme high winds, intense rainfall, large ocean waves, and copious sea spray in TCs push the surface-exchange parameters for temperature, water vapor, and momentum into untested regimes. Parameterizations of air-sea fluxes in NWP models are often crude and create "manmade" energy source/sink that does not exist, especially in the absence of a fully interactive ocean in the model. The erroneous surface heat, moisture, and momentum fluxes can cause compounding errors in the model (e.g., precipitation, water vapor, boundary layer properties). The energy source (heat and moisture fluxes from the ocean) and sink (surface friction and wind-induced upper ocean cooling) are critical to TC intensity. However, observations of air-sea fluxes in TCs are very limited, especially in extreme high wind conditions underneath of the eyewall region. The Coupled Boundary Layer Air-Sea Transfer (CBLAST) program was designed to better understand the air-sea interaction, especially in high wind conditions, which included laboratory and coupled model experiments and field campaign in 2003-04 hurricane seasons. Significant progress has been made in better understanding of air-sea exchange coefficients up to 30 m/s, i.e., a leveling off in drag coefficient and relatively invariant exchange coefficient of enthalpy with wind speed. More recently, the Impact of Typhoon on the Ocean in the Pacific (ITOP) field campaign in 2010 has provided an unprecedented data set to study the air-sea fluxes in TCs and their impact on TC structure and intensity. More than 800 GPS dropsondes and 900 AXBTs/AXCTs as well as drifters, floats, and moorings were deployed in TCs, including Typhoons Fanapi and Malakas, and Supertyphoon Megi with a record peak wind speed of more than 80 m/s. It is found that the air-sea fluxes are quite asymmetric around a storm with complex features representing various air-sea interaction processes in TCs. A unique observation in Typhoon Fanapi is the development of a stable boundary layer in the near-storm cold wake region, which has a direct impact on TC inner core structure and intensity. Despite of the progress, challenges remain. Air-sea momentum exchange in wind speed greater than 30-40 m/s is largely unresolved. Directional wind-wave stress and wave-current stress are difficult to determine from observations. Effects of sea spray on the air-sea fluxes are still not well understood. This talk will provide an overview on progress made in recent years, challenges we are facing, and ways forward. An integrated coupled observational and atmosphere-wave-ocean modeling system is urgently needed, in which coupled model development and targeted observations from field campaign and lab measurements together form the core of the research and prediction system. Another important aspect is that fully coupled models provide explicit, integrated impact forecasts of wind, rain, waves, ocean currents and surges in TCs and winter storms, which are missing in most current NWP models. It requires a new strategy for model development, evaluation, and verification. Ensemble forecasts using high-resolution coupled atmosphere-wave-ocean models can provide probabilistic forecasts and quantitative uncertainty estimates, which also allow us to explore new methodologies to verify probabilistic impact forecasts and evaluate model physics using a stochastic approach. Examples of such approach in TCs including Superstorm Sandy will be presented.

The solution of private problems for optimization heat exchangers parameters

NASA Astrophysics Data System (ADS)

Melekhin, A.

2017-11-01

The relevance of the topic due to the decision of problems of the economy of resources in heating systems of buildings. To solve this problem we have developed an integrated method of research which allows solving tasks on optimization of parameters of heat exchangers. This method decides multicriteria optimization problem with the program nonlinear optimization on the basis of software with the introduction of an array of temperatures obtained using thermography. The author have developed a mathematical model of process of heat exchange in heat exchange surfaces of apparatuses with the solution of multicriteria optimization problem and check its adequacy to the experimental stand in the visualization of thermal fields, an optimal range of managed parameters influencing the process of heat exchange with minimal metal consumption and the maximum heat output fin heat exchanger, the regularities of heat exchange process with getting generalizing dependencies distribution of temperature on the heat-release surface of the heat exchanger vehicles, defined convergence of the results of research in the calculation on the basis of theoretical dependencies and solving mathematical model.

Proton Translocation in Cytochrome c Oxidase: Insights from Proton Exchange Kinetics and Vibrational Spectroscopy

PubMed Central

Ishigami, Izumi; Hikita, Masahide; Egawa, Tsuyoshi; Yeh, Syun-Ru; Rousseau, Denis L.

2014-01-01

Cytochrome c oxidase is the terminal enzyme in the electron transfer chain. It reduces oxygen to water and harnesses the released energy to translocate protons across the inner mitochondrial membrane. The mechanism by which the oxygen chemistry is coupled to proton translocation is not yet resolved owing to the difficulty of monitoring dynamic proton transfer events. Here we summarize several postulated mechanisms for proton translocation, which have been supported by a variety of vibrational spectroscopic studies. We recently proposed a proton translocation model involving proton accessibility to the regions near the propionate groups of the heme a and heme a3 redox centers of the enzyme based by hydrogen/deuterium (H/D) exchange Raman scattering studies (Egawa et al., PLOS ONE 2013). To advance our understanding of this model and to refine the proton accessibility to the hemes, the H/D exchange dependence of the heme propionate group vibrational modes on temperature and pH was measured. The H/D exchange detected at the propionate groups of heme a3 takes place within a few seconds under all conditions. In contrast, that detected at the heme a propionates occurs in the oxidized but not the reduced enzyme and the H/D exchange is pH-dependent with a pKa of ~8.0 (faster at high pH). Analysis of the thermodynamic parameters revealed that, as the pH is varied, entropy/enthalpy compensation held the free energy of activation in a narrow range. The redox dependence of the possible proton pathways to the heme groups is discussed. PMID:25268561

A theoretical examination of the performances of wavelength multiplexers utilizing planar optical waveguides

NASA Astrophysics Data System (ADS)

Gomaa, M. L.; Chartier, G.

1985-04-01

The performances of distributed coupling wavelength multiplexer-demultiplexer devices for optical telecommunications applications, i.e., data transfer, are assessed theoretically. The values used for the refraction indices and waveguide dimensions are based on the ionic exchange between the glass layer and a base salt bath. Gradients in the indices are also considered. A shift of indices is assumed to be present between parallel waveguides of different thicknesses separated by a liquid bath. The behavior of the two waveguides is then the variations of the coupling and energy exchanged as functions of the wavelength transmitted. Attention is also given to the case of identical coupled waveguides.

A Monte Carlo study of the spin-1 Blume-Emery-Griffiths phase diagrams within biquadratic exchange anisotropy

NASA Astrophysics Data System (ADS)

Dani, Ibtissam; Tahiri, Najim; Ez-Zahraouy, Hamid; Benyoussef, Abdelilah

2014-08-01

The effect of the bi-quadratic exchange coupling anisotropy on the phase diagram of the spin-1 Blume-Emery-Griffiths model on simple-cubic lattice is investigated using mean field theory (MFT) and Monte Carlo simulation (MC). It is found that the anisotropy of the biquadratic coupling favors the stability of the ferromagnetic phase. By decreasing the parallel and/or perpendicular bi-quadratic coupling, the ferrimagnetic and the antiquadrupolar phases broaden in contrast, the ferromagnetic and the disordered phases become narrow. The behavior of magnetization and quadrupolar moment as a function of temperature is also computed, especially in the ferrimagnetic phase.

Immigration and Status Exchange in Australia and the United States

PubMed Central

Choi, Kate H.; Tienda, Marta; Cobb-Clark, Deborah; Sinning, Mathias

2012-01-01

This paper evaluates the status exchange hypothesis for Australia and the United States, two Anglophone nations with long immigration traditions whose admission regimes place different emphases on skills. Using log-linear methods, we demonstrate that foreign-born spouses trade educational credentials via marriage with natives in both Australian and U.S. marriage markets and, moreover, that nativity is a more salient marriage barrier for men than for women. With some exceptions, immigrant spouses in mixed nativity couples are better educated than native spouses in same nativity couples, but status exchange is more prevalent among the less-educated spouses in both countries. Support for the status exchange hypothesis is somewhat weaker in Australia partly because of lower average levels of education compared with the United States and partly because of less sharply defined educational hierarchy at the postsecondary level. PMID:23226914

Induced magnetic structure in exchange-coupled ferro-/antiferromagnet thin films

NASA Astrophysics Data System (ADS)

Morales, Rafael

2007-03-01

The most prominent feature observed in exchange-coupled ferromagnetic/ antiferromagnetic (FM/AF) bilayers is the so-called exchange bias field (HEB), i.e. the shift of the hysteresis loop along the magnetic field axis. However the exchange bias phenomenon can induce other interesting effects on the FM. In this talk we show two methods to establish a bi-domain state in the FM, due to the coexistence of domains with opposite sign of HEB [1-3]. Magneto-optical, polarized neutron and soft X-ray measurements show that this lateral structure becomes more complex for low magnetocrystalline anisotropy materials where a spin depth profile is created in the FM due to the exchange coupling with the AF [4-6]. The internal magnetic structure in the AF and its role on exchange bias has also been investigated using FM/AF/FM trilayers. These studies demonstrate that the bulk spin configuration in the AF plays a crucial role in the pinning of uncompensated spins at the interface thus determining the HEB . Supported by the US-DOE, European Marie-Curie-OIF and the Alfred P. Sloan Foundation. [1] O. Petracic et al. Appl. Phys. Lett. 87, 222509 (2005) [2] I. V. Roshchin et al. Europhys. Lett. 71, 297 (2005) [3] J. Olamit et al. Phys. Rev. B 72, 012408 (2005) [4] R. Morales et al. Appl. Phys. Lett. 89, 072504 (2006) [5] S. Roy et al. Phys. Rev. Lett. 95, 047201 (2005) [6] Z-P. Li et al. Phys. Rev. Lett. 96, 217205 (2006)

Electric field induced reversible 180° magnetization switching through tuning of interfacial exchange bias along magnetic easy-axis in multiferroic laminates

PubMed Central

Xue, Xu; Zhou, Ziyao; Peng, Bin; Zhu, Mingmin; Zhang, Yijun; Ren, Wei; Ren, Tao; Yang, Xi; Nan, Tianxiang; Sun, Nian X.; Liu, Ming

2015-01-01

E-field control of interfacial exchange coupling and deterministic switching of magnetization have been demonstrated in two sets of ferromagnetic(FM)/antiferromagnetic(AFM)/ferroelectric(FE) multiferroic heterostructures, including NiFe/NiCoO/glass/PZN-PT (011) and NiFe/FeMn/glass/PZN-PT (011). We designed this experiment to achieve exchange bias tuning along the magnetic easy axis, which is critical for realizing reversible 180° magnetization deterministic switching at zero or small magnetic bias. Strong exchange coupling were established across AFM-FM interfaces, which plays an important role in voltage control of magnetization switching. Through the competition between the E-field induced uniaxial anisotropy in ferromagnetic layer and unidirectional anisotropy in antiferromagnetic layer, the exchange bias was significantly shifted by up to |∆Hex|/Hex = 8% in NiFe/FeMn/glass/PZN-PT (011) and 13% in NiFe/NiCoO/glass/PZN-PT (011). In addition, the square shape of the hysteresis loop, as well as a strong shape tunability of |∆Hex|/Hc = 67.5 ~ 125% in NiFe/FeMn/glass/PZN-PT and 30 ~ 38% in NiFe/NiCoO/glass/PZN-PT were achieved, which lead to a near 180° magnetization switching. Electrical tuning of interfacial exchange coupling in FM/AFM/FE systems paves a new way for realizing magnetoelectric random access memories and other memory technologies. PMID:26576658

Electric field induced reversible 180° magnetization switching through tuning of interfacial exchange bias along magnetic easy-axis in multiferroic laminates

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

Xue, Xu; Zhou, Ziyao; Peng, Bin

2015-11-18

E-field control of interfacial exchange coupling and deterministic switching of magnetization have been demonstrated in two sets of ferromagnetic(FM)/antiferromagnetic(AFM)/ferroelectric(FE) multiferroic heterostructures, including NiFe/NiCoO/glass/PZN-PT (011) and NiFe/FeMn/glass/PZN-PT (011). We designed this experiment to achieve exchange bias tuning along the magnetic easy axis, which is critical for realizing reversible 180° magnetization deterministic switching at zero or small magnetic bias. Strong exchange coupling were established across AFM-FM interfaces, which plays an important role in voltage control of magnetization switching. Through the competition between the E-field induced uniaxial anisotropy in ferromagnetic layer and unidirectional anisotropy in antiferromagnetic layer, the exchange bias was significantly shiftedmore » by up to |ΔH ex|/H ex=8% in NiFe/FeMn/glass/PZN-PT (011) and 13% in NiFe/NiCoO/glass/PZN-PT (011). In addition, the square shape of the hysteresis loop, as well as a strong shape tunability of |ΔH ex|/H c=67.5~125% in NiFe/FeMn/glass/PZN-PT and 30~38% in NiFe/NiCoO/glass/PZN-PT were achieved, which lead to a near 180° magnetization switching. Lastly, electrical tuning of interfacial exchange coupling in FM/AFM/FE systems paves a new way for realizing magnetoelectric random access memories and other memory technologies.« less

Electric field induced reversible 180° magnetization switching through tuning of interfacial exchange bias along magnetic easy-axis in multiferroic laminates

NASA Astrophysics Data System (ADS)

Xue, Xu; Zhou, Ziyao; Peng, Bin; Zhu, Mingmin; Zhang, Yijun; Ren, Wei; Ren, Tao; Yang, Xi; Nan, Tianxiang; Sun, Nian X.; Liu, Ming

2015-11-01

E-field control of interfacial exchange coupling and deterministic switching of magnetization have been demonstrated in two sets of ferromagnetic(FM)/antiferromagnetic(AFM)/ferroelectric(FE) multiferroic heterostructures, including NiFe/NiCoO/glass/PZN-PT (011) and NiFe/FeMn/glass/PZN-PT (011). We designed this experiment to achieve exchange bias tuning along the magnetic easy axis, which is critical for realizing reversible 180° magnetization deterministic switching at zero or small magnetic bias. Strong exchange coupling were established across AFM-FM interfaces, which plays an important role in voltage control of magnetization switching. Through the competition between the E-field induced uniaxial anisotropy in ferromagnetic layer and unidirectional anisotropy in antiferromagnetic layer, the exchange bias was significantly shifted by up to |ΔHex|/Hex = 8% in NiFe/FeMn/glass/PZN-PT (011) and 13% in NiFe/NiCoO/glass/PZN-PT (011). In addition, the square shape of the hysteresis loop, as well as a strong shape tunability of |ΔHex|/Hc = 67.5 ~ 125% in NiFe/FeMn/glass/PZN-PT and 30 ~ 38% in NiFe/NiCoO/glass/PZN-PT were achieved, which lead to a near 180° magnetization switching. Electrical tuning of interfacial exchange coupling in FM/AFM/FE systems paves a new way for realizing magnetoelectric random access memories and other memory technologies.

Electric field induced reversible 180° magnetization switching through tuning of interfacial exchange bias along magnetic easy-axis in multiferroic laminates.

PubMed

Xue, Xu; Zhou, Ziyao; Peng, Bin; Zhu, Mingmin; Zhang, Yijun; Ren, Wei; Ren, Tao; Yang, Xi; Nan, Tianxiang; Sun, Nian X; Liu, Ming

2015-11-18

E-field control of interfacial exchange coupling and deterministic switching of magnetization have been demonstrated in two sets of ferromagnetic(FM)/antiferromagnetic(AFM)/ferroelectric(FE) multiferroic heterostructures, including NiFe/NiCoO/glass/PZN-PT (011) and NiFe/FeMn/glass/PZN-PT (011). We designed this experiment to achieve exchange bias tuning along the magnetic easy axis, which is critical for realizing reversible 180° magnetization deterministic switching at zero or small magnetic bias. Strong exchange coupling were established across AFM-FM interfaces, which plays an important role in voltage control of magnetization switching. Through the competition between the E-field induced uniaxial anisotropy in ferromagnetic layer and unidirectional anisotropy in antiferromagnetic layer, the exchange bias was significantly shifted by up to |∆Hex|/Hex = 8% in NiFe/FeMn/glass/PZN-PT (011) and 13% in NiFe/NiCoO/glass/PZN-PT (011). In addition, the square shape of the hysteresis loop, as well as a strong shape tunability of |∆Hex|/Hc = 67.5 ~ 125% in NiFe/FeMn/glass/PZN-PT and 30 ~ 38% in NiFe/NiCoO/glass/PZN-PT were achieved, which lead to a near 180° magnetization switching. Electrical tuning of interfacial exchange coupling in FM/AFM/FE systems paves a new way for realizing magnetoelectric random access memories and other memory technologies.

Partnership For Edge Physics Simulation

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

Parashar, Manish

In this effort, we will extend our prior work as part of CPES (i.e., DART and DataSpaces) to support in-situ tight coupling between application codes that exploits data locality and core-level parallelism to maximize on-chip data exchange and reuse. This will be accomplished by mapping coupled simulations so that the data exchanges are more localized within the nodes. Coupled simulation workflows can more effectively utilize the resources available on emerging HEC platforms if they can be mapped and executed to exploit data locality as well as the communication patterns between application components. Scheduling and running such workflows requires an extendedmore » framework that should provide a unified hybrid abstraction to enable coordination and data sharing across computation tasks that run on the heterogeneous multi-core-based systems, and develop a data-locality based dynamic tasks scheduling approach to increase on-chip or intra-node data exchanges and in-situ execution. This effort will extend our prior work as part of CPES (i.e., DART and DataSpaces), which provided a simple virtual shared-space abstraction hosted at the staging nodes, to support application coordination, data sharing and active data processing services. Moreover, it will transparently manage the low-level operations associated with the inter-application data exchange, such as data redistributions, and will enable running coupled simulation workflow on multi-cores computing platforms.« less

Ledge-type Co/L1{sub 0}-FePt exchange-coupled composites

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

Speliotis, Th.; Giannopoulos, G.; Niarchos, D.

2016-06-21

FePt-based exchange-coupled composites consisting of a magnetically hard L1{sub 0}-FePt phase exchange-coupled with a soft ferromagnetic material are promising candidates for future ultra-high density (>1 Tbit/in{sup 2}) perpendicular magnetic recording media, also being of interest for other applications including spin torque oscillators and micro-electro-mechanical systems, among others. In this paper, the effect of the thickness of a soft Co layer (3 < th{sub Co} < 20 nm) on the magnetic behavior of ledge-type fcc(100)-Co/L1{sub 0}(001)-FePt composites deposited on an MgO (100) substrate is systematically studied by combining morpho-structural analyses and angular magnetization measurements. Starting from a film consisting of isolated L1{submore » 0}(001)–FePt islands, the ledge-type structure was obtained by depositing a Co layer that either covered the FePt islands or filled-up the inter-island region, gradually forming a continuous layer with increasing Co thickness. A perpendicular anisotropy was maintained up to th{sub Co} ∼ 9.5 nm and a significant reduction in the coercivity (about 50% for th{sub Co} ∼ 3 nm) with the increase in th{sub Co} was observed, indicating that, by coupling hard FePt and soft Co phases in a ledge-type configuration, the writability can be greatly improved. Recoil loops' measurements confirmed the exchange-coupled behavior, reinforcing a potential interest in these systems for future magnetic recording media.« less

Comment on 'Supersymmetry, PT-symmetry and spectral bifurcation'

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

Bagchi, B., E-mail: bbagchi123@rediffmail.com; Quesne, C., E-mail: cquesne@ulb.ac.be

2011-02-15

We demonstrate that the recent paper by Abhinav and Panigrahi entitled 'Supersymmetry, PT-symmetry and spectral bifurcation' [K. Abhinav, P.K. Panigrahi, Ann. Phys. 325 (2010) 1198], which considers two different types of superpotentials for the PT-symmetric complexified Scarf II potential, fails to take into account the invariance under the exchange of its coupling parameters. As a result, they miss the important point that for unbroken PT-symmetry this potential indeed has two series of real energy eigenvalues, to which one can associate two different superpotentials. This fact was first pointed out by the present authors during the study of complex potentials havingmore » a complex sl(2) potential algebra.« less

Quantum Nonlinear Optics without real Photons

NASA Astrophysics Data System (ADS)

Macrí, Vincenzo; Frisk Kockum, Anton; Stassi, Roberto; di Stefano, Omar; Savasta, Salvatore; Nori, Franco

We propose a physical process analogous to spontaneous parametric down-conversion, where one excited atom directly transfers its excitation to a couple of spatially-separated atoms with probability approaching one. The interaction is mediated by the exchange of virtual, rather than real, photons. This nonlinear optical process is coherent and reversible, so that the two excited atoms can transfer back the excitation to the first one: the atomic analogue of sum-frequency generation. The parameters used here correspond to experimentally-demonstrated values in circuit QED. This approach can be extended to consider other nonlinear interatomic processes, e.g. four-qubit mixing, and is an attractive architecture for the realization of quantum devices on a chip. Univ. of Michigan, USA.

Competition-Driven Network Dynamics: Emergence of a Scale-Free Leadership Structure and Collective Efficiency

NASA Astrophysics Data System (ADS)

Anghel, M.; Toroczkai, Zoltán; Bassler, Kevin E.; Korniss, G.

2004-02-01

Using the minority game as a model for competition dynamics, we investigate the effects of interagent communications across a network on the global evolution of the game. Agent communication across this network leads to the formation of an influence network, which is dynamically coupled to the evolution of the game, and it is responsible for the information flow driving the agents' actions. We show that the influence network spontaneously develops hubs with a broad distribution of in-degrees, defining a scale-free robust leadership structure. Furthermore, in realistic parameter ranges, facilitated by information exchange on the network, agents can generate a high degree of cooperation making the collective almost maximally efficient.

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

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

Construction of phase diagrams for nanoscaled Ising thin films on the honeycomb lattice using cellular automata simulation approach

NASA Astrophysics Data System (ADS)

Ghaemi, Mehrdad; Javadi, Nabi

2017-11-01

The phase diagrams of the three-layer Ising model on the honeycomb lattice with a diluted surface have been constructed using the probabilistic cellular automata based on Glauber algorithm. The effects of the exchange interactions on the phase diagrams have been investigated. A general mathematical expression for the critical temperature is obtained in terms of relative coupling r = J1/J and Δs = (Js/J) - 1, where J and Js represent the nearest neighbor coupling within inner- and surface-layers, respectively, and each magnetic site in the surface-layer is coupled with the nearest neighbor site in the inner-layer via the exchange coupling J1. In the case of antiferromagnetic coupling between surface-layer and inner-layer, system reveals many interesting phenomena, such as the possibility of existence of compensation line before the critical temperature.

Using the Model Coupling Toolkit to couple earth system models

USGS Publications Warehouse

Warner, J.C.; Perlin, N.; Skyllingstad, E.D.

2008-01-01

Continued advances in computational resources are providing the opportunity to operate more sophisticated numerical models. Additionally, there is an increasing demand for multidisciplinary studies that include interactions between different physical processes. Therefore there is a strong desire to develop coupled modeling systems that utilize existing models and allow efficient data exchange and model control. The basic system would entail model "1" running on "M" processors and model "2" running on "N" processors, with efficient exchange of model fields at predetermined synchronization intervals. Here we demonstrate two coupled systems: the coupling of the ocean circulation model Regional Ocean Modeling System (ROMS) to the surface wave model Simulating WAves Nearshore (SWAN), and the coupling of ROMS to the atmospheric model Coupled Ocean Atmosphere Prediction System (COAMPS). Both coupled systems use the Model Coupling Toolkit (MCT) as a mechanism for operation control and inter-model distributed memory transfer of model variables. In this paper we describe requirements and other options for model coupling, explain the MCT library, ROMS, SWAN and COAMPS models, methods for grid decomposition and sparse matrix interpolation, and provide an example from each coupled system. Methods presented in this paper are clearly applicable for coupling of other types of models. ?? 2008 Elsevier Ltd. All rights reserved.

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.

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

NASA Astrophysics Data System (ADS)

Yu, Byung-Geel; Kong, Kook-Jin

2017-06-01

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

Universal exchange-driven phonon splitting

NASA Astrophysics Data System (ADS)

Deisenhofer, Joachim; Kant, Christian; Schmidt, Michael; Wang, Zhe; Mayr, Franz; Tsurkan, Vladimir; Loidl, Alois

2012-02-01

We report on a linear dependence of the phonon splitting on the non-dominant exchange coupling Jnd in the antiferromagnetic monoxides MnO, Fe0.92O, CoO and NiO, and in the highly frustrated antiferromagnetic spinels CdCr2O4, MgCr2O4 and ZnCr2O4. For the monoxides our results directly confirm the theoretical prediction of a predominantly exchange induced splitting of the zone-centre optical phonon [1,2]. We find the linear relation δφ= βJndS^2 with slope β = 3.7. This relation also holds for a very different class of systems, namely the highly frustrated chromium spinels. Our finding suggests a universal dependence of the exchange-induced phonon splitting at the antiferromagnetic transition on the non-dominant exchange coupling [3].[4pt] [1] S. Massidda et al., Phys. Rev. Lett. 82, 430 (1999).[0pt] [2] W. Luo et al., Solid State Commun. 142, 504 (2007).[0pt] [3] Ch. Kant et al., arxiv:1109.4809.

Long-range magnetic interactions and proximity effects in an amorphous exchange-spring magnet

DOE PAGES

Magnus, F.; Brooks-Bartlett, M. E.; Moubah, R.; ...

2016-06-13

Low-dimensional magnetic heterostructures are a key element of spintronics, where magnetic interactions between different materials often define the functionality of devices. Although some interlayer exchange coupling mechanisms are by now well established, the possibility of direct exchange coupling via proximity-induced magnetization through non-magnetic layers is typically ignored due to the presumed short range of such proximity effects. Here we show that magnetic order can be induced throughout a 40-nm-thick amorphous paramagnetic layer through proximity to ferromagnets, mediating both exchange-spring magnet behaviour and exchange bias. Furthermore, Monte Carlo simulations show that nearest-neighbour magnetic interactions fall short in describing the observed effectsmore » and long-range magnetic interactions are needed to capture the extent of the induced magnetization. Lastly, the results highlight the importance of considering the range of interactions in low-dimensional heterostructures and how magnetic proximity effects can be used to obtain new functionality.« less

Mechanism of interlayer exchange in magnetic multilayers

NASA Astrophysics Data System (ADS)

Slonczewski, J. C.

1993-09-01

The spin-current method is used to calculate the oscillatory exchange energy that couples two semi-infinite ferromagnets with exchange-split parabolic bands which are joined by a nonmagnetic metallic spacer. A closed asymptotic formula extends the previous RKKY-type formula to the case in which the ferromagnets and spacer have different Fermi vectors. The predicted amplitude of oscillatory coupling increases steeply with Fermi vector or electron density in the spacer, as do the experimental trends reported by Parkin. Numerical computations relevant to iron support this closed formula and show that the amplitude of the biquadratic ( J2 cos 2θ) and higher-order corrections to the conventional - J1 cos θ form of energy is less than 2%.

Rare-Earth-Free Permanent Magnets for Electrical Vehicle Motors and Wind Turbine Generators: Hexagonal Symmetry Based Materials Systems Mn-Bi and M-type Hexaferrite

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

Hong, Yang-Ki; Haskew, Timothy; Myryasov, Oleg

2014-06-05

The research we conducted focuses on the rare-earth (RE)-free permanent magnet by modeling, simulating, and synthesizing exchange coupled two-phase (hard/soft) RE-free core-shell nano-structured magnet. The RE-free magnets are made of magnetically hard core materials (high anisotropy materials including Mn-Bi-X and M-type hexaferrite) coated by soft shell materials (high magnetization materials including Fe-Co or Co). Therefore, our research helps understand the exchange coupling conditions of the core/shell magnets, interface exchange behavior between core and shell materials, formation mechanism of core/shell structures, stability conditions of core and shell materials, etc.

Giant Spin-Driven Ferroelectric Polarization in BiFeO 3 at Room Temperature

DOE PAGES

Lee, Jun Hee; Fishman, Randy S.

2015-11-11

Although BiFeO 3 is the most extensively investigated multiferroic material, its magnetoelectic couplings are barely understood. Here we report a thorough study of the magentoelectric (ME) couplings in spin-cycloidal buk BiFeO 3 using first-principles calculations and microscopic spin-wave models compared with neutron-scattering measurements. We find that huge exchange-striction (ES) polarizations, i.e. the electric response of the magnetic exchange through ferroelectric and antiferrodistortive distortions, is giant enough to dominate over all other ME couplings. We show that BiFeO 3 has a hidden record-high spin-driven polarization ( 3 C/cm 2) at room-temperature. The huge ES polarizations can be tuned by coupling tomore » the antiferrodistortive rotations.« less

Strongly exchange-coupled triplet pairs in an organic semiconductor

NASA Astrophysics Data System (ADS)

Weiss, Leah R.; Bayliss, Sam L.; Kraffert, Felix; Thorley, Karl J.; Anthony, John E.; Bittl, Robert; Friend, Richard H.; Rao, Akshay; Greenham, Neil C.; Behrends, Jan

2017-02-01

From biological complexes to devices based on organic semiconductors, spin interactions play a key role in the function of molecular systems. For instance, triplet-pair reactions impact operation of organic light-emitting diodes as well as photovoltaic devices. Conventional models for triplet pairs assume they interact only weakly. Here, using electron spin resonance, we observe long-lived, strongly interacting triplet pairs in an organic semiconductor, generated via singlet fission. Using coherent spin manipulation of these two-triplet states, we identify exchange-coupled (spin-2) quintet complexes coexisting with weakly coupled (spin-1) triplets. We measure strongly coupled pairs with a lifetime approaching 3 μs and a spin coherence time approaching 1 μs, at 10 K. Our results pave the way for the utilization of high-spin systems in organic semiconductors.

Transport properties of dilute α -Fe (X ) solid solutions (X = C, N, O)

NASA Astrophysics Data System (ADS)

Schuler, Thomas; Nastar, Maylise

2016-06-01

We extend the self-consistent mean field (SCMF) method to the calculation of the Onsager matrix of Fe-based interstitial solid solutions. Both interstitial jumps and substitutional atom-vacancy exchanges are accounted for. A general procedure is introduced to split the Onsager matrix of a dilute solid solution into intrinsic cluster Onsager matrices, and extract from them flux-coupling ratios, mobilities, and association-dissociation rates for each cluster. The formalism is applied to vacancy-interstitial solute pairs in α -Fe (V X pairs, X = C, N, O), with ab initio based thermodynamic and kinetic parameters. Convergence of the cluster mobility contribution gives a controlled estimation of the cluster definition distance, taking into account both its thermodynamic and kinetic properties. Then, the flux-coupling behavior of each V X pair is discussed, and qualitative understanding is achieved from the comparison between various contributions to the Onsager matrix. Also, the effect of low-activation energy second-nearest-neighbor interstitial solute jumps around a vacancy on these results is addressed.

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

NASA Astrophysics Data System (ADS)

Zhu, Zhen-Yu; Li, Ang

2018-03-01

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

Engineering the magnetic coupling and anisotropy at the molecule–magnetic surface interface in molecular spintronic devices

PubMed Central

Campbell, Victoria E.; Tonelli, Monica; Cimatti, Irene; Moussy, Jean-Baptiste; Tortech, Ludovic; Dappe, Yannick J.; Rivière, Eric; Guillot, Régis; Delprat, Sophie; Mattana, Richard; Seneor, Pierre; Ohresser, Philippe; Choueikani, Fadi; Otero, Edwige; Koprowiak, Florian; Chilkuri, Vijay Gopal; Suaud, Nicolas; Guihéry, Nathalie; Galtayries, Anouk; Miserque, Frederic; Arrio, Marie-Anne; Sainctavit, Philippe; Mallah, Talal

2016-01-01

A challenge in molecular spintronics is to control the magnetic coupling between magnetic molecules and magnetic electrodes to build efficient devices. Here we show that the nature of the magnetic ion of anchored metal complexes highly impacts the exchange coupling of the molecules with magnetic substrates. Surface anchoring alters the magnetic anisotropy of the cobalt(II)-containing complex (Co(Pyipa)2), and results in blocking of its magnetization due to the presence of a magnetic hysteresis loop. In contrast, no hysteresis loop is observed in the isostructural nickel(II)-containing complex (Ni(Pyipa)2). Through XMCD experiments and theoretical calculations we find that Co(Pyipa)2 is strongly ferromagnetically coupled to the surface, while Ni(Pyipa)2 is either not coupled or weakly antiferromagnetically coupled to the substrate. These results highlight the importance of the synergistic effect that the electronic structure of a metal ion and the organic ligands has on the exchange interaction and anisotropy occurring at the molecule–electrode interface. PMID:27929089

Optical Control of Mechanical Mode-Coupling within a MoS2 Resonator in the Strong-Coupling Regime.

PubMed

Liu, Chang-Hua; Kim, In Soo; Lauhon, Lincoln J

2015-10-14

Two-dimensional (2-D) materials including graphene and transition metal dichalcogenides (TMDs) are an exciting platform for ultrasensitive force and displacement detection in which the strong light-matter coupling is exploited in the optical control of nanomechanical motion. Here we report the optical excitation and displacement detection of a ∼ 3 nm thick MoS2 resonator in the strong-coupling regime, which has not previously been achieved in 2-D materials. Mechanical mode frequencies can be tuned by more than 12% by optical heating, and they exhibit avoided crossings indicative of strong intermode coupling. When the membrane is optically excited at the frequency difference between vibrational modes, normal mode splitting is observed, and the intermode energy exchange rate exceeds the mode decay rate by a factor of 15. Finite element and analytical modeling quantifies the extent of mode softening necessary to control intermode energy exchange in the strong coupling regime.

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

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

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

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

Electronic π-to-π* Excitations of Rhodamine Dyes Exhibit a Time-Dependent Kohn-Sham Theory “Cyanine Problem”

DOE PAGES

Moore, II, Barry; Schrader, Robert L.; Kowalski, Karol; ...

2017-05-02

The longest-wavelength π-to-π* electronic excitations of rhodamine-like dyes (RDs) with different group16 heteroatoms (O, S, Se, Te) have been investigated. Time-dependent Kohn–Sham theory (TDKST) calculations were compared with coupled-cluster (CC) and equations-of-motion (EOM) CC results for π-to-π* singlet and triplet excitations. The RDs exhibit characteristics in the TDKST calculations that are very similar to previously investigated cyanine dyes, in the sense that the singlet energies obtained with nonhybrid functionals are too high compared with the CC results at the SD(T) level. The errors became increasingly larger for functionals with increasing amounts of exact exchange. TDKST with all tested functionals ledmore » to severe underestimations of the corresponding triplet excitations and overestimations of the singlet--triplet gaps. Long-range-corrected range-separated exchange and "optimal tuning" of the range separation parameter did not significantly improve the TDKST results. A detailed analysis suggests that the problem is differential electron correlation between the ground and excited states, which is not treated sufficiently by the relatively small integrals over the exchange-correlation response kernel that enters the excitation energy expression. As a result, numerical criteria are suggested that may help identify "cyanine-like" problems in TDKST calculations of excitation spectra.« less

Replica exchange and expanded ensemble simulations as Gibbs sampling: simple improvements for enhanced mixing.

PubMed

Chodera, John D; Shirts, Michael R

2011-11-21

The widespread popularity of replica exchange and expanded ensemble algorithms for simulating complex molecular systems in chemistry and biophysics has generated much interest in discovering new ways to enhance the phase space mixing of these protocols in order to improve sampling of uncorrelated configurations. Here, we demonstrate how both of these classes of algorithms can be considered as special cases of Gibbs sampling within a Markov chain Monte Carlo framework. Gibbs sampling is a well-studied scheme in the field of statistical inference in which different random variables are alternately updated from conditional distributions. While the update of the conformational degrees of freedom by Metropolis Monte Carlo or molecular dynamics unavoidably generates correlated samples, we show how judicious updating of the thermodynamic state indices--corresponding to thermodynamic parameters such as temperature or alchemical coupling variables--can substantially increase mixing while still sampling from the desired distributions. We show how state update methods in common use can lead to suboptimal mixing, and present some simple, inexpensive alternatives that can increase mixing of the overall Markov chain, reducing simulation times necessary to obtain estimates of the desired precision. These improved schemes are demonstrated for several common applications, including an alchemical expanded ensemble simulation, parallel tempering, and multidimensional replica exchange umbrella sampling.

Evaluating the Uncertainty in Exchange Parameters Determined from Off-Resonance R1ρ Relaxation Dispersion for Systems in Fast Exchange

PubMed Central

Bothe, Jameson R.; Stein, Zachary W.; Al-Hashimi, Hashim M.

2014-01-01

Spin relaxation in the rotating frame (R1ρ) is a powerful NMR technique for characterizing fast microsecond timescale exchange processes directed toward short-lived excited states in biomolecules. At the limit of fast exchange, only kex = k1 + k−1 and Φıx = pGpE(Δω)2 can be determined from R1ρ data limiting the ability to characterize the structure and energetics of the excited state conformation. Here, we use simulations to examine the uncertainty with which exchange parameters can be determined for two state systems in intermediate-to-fast exchange using off-resonance R1ρ relaxation dispersion. R1ρ data computed by solving the Bloch-McConnell equations reveals small but significant asymmetry with respect to offset (R1ρ(ΔΩ) ≠ R1ρ(−ΔΩ)), which is a hallmark of slow-to-intermediate exchange, even under conditions of fast exchange for free precession chemical exchange line broadening (kex/Δω > 10). A grid search analysis combined with bootstrap and Monte-Carlo based statistical approaches for estimating uncertainty in exchange parameters reveals that both the sign and magnitude of Δω can be determined at a useful level of uncertainty for systems in fast exchange (kex/Δω < 10) but that this depends on the uncertainty in the R1ρ data and requires a thorough examination of the multidimensional variation of χ2 as a function of exchange parameters. Results from simulations are complemented by analysis of experimental R1ρ data measured in three nucleic acid systems with exchange processes occurring on the slow (kex/Δω = 0.2; pE = ~ 0.7%), fast (kex/Δω = ~10–16; pE = ~13%) and very fast (kex = 39,000 s−1) chemical shift timescales. PMID:24819426

Non-Markovianity in the optimal control of an open quantum system described by hierarchical equations of motion

NASA Astrophysics Data System (ADS)

Mangaud, E.; Puthumpally-Joseph, R.; Sugny, D.; Meier, C.; Atabek, O.; Desouter-Lecomte, M.

2018-04-01

Optimal control theory is implemented with fully converged hierarchical equations of motion (HEOM) describing the time evolution of an open system density matrix strongly coupled to the bath in a spin-boson model. The populations of the two-level sub-system are taken as control objectives; namely, their revivals or exchange when switching off the field. We, in parallel, analyze how the optimal electric field consequently modifies the information back flow from the environment through different non-Markovian witnesses. Although the control field has a dipole interaction with the central sub-system only, its indirect influence on the bath collective mode dynamics is probed through HEOM auxiliary matrices, revealing a strong correlation between control and dissipation during a non-Markovian process. A heterojunction is taken as an illustrative example for modeling in a realistic way the two-level sub-system parameters and its spectral density function leading to a non-perturbative strong coupling regime with the bath. Although, due to strong system-bath couplings, control performances remain rather modest, the most important result is a noticeable increase of the non-Markovian bath response induced by the optimally driven processes.

Charge transfer between O6+ and atomic hydrogen

NASA Astrophysics Data System (ADS)

Wu, Y.; Stancil, P. C.; Liebermann, H. P.; Buenker, R. J.; Schultz, D. R.; Hui, Y.

2011-05-01

The charge exchange process has been found to play a dominant role in the production of X-rays and/or EUV photons observed in cometary and planetary atmospheres and from the heliosphere. Charge transfer cross sections, especially state-selective cross sections, are necessary parameters in simulations of X-ray emission. In the present work, charge transfer due to collisions of ground state O6+(1s2 1 S) with atomic hydrogen has been investigated theoretically using the quantum-mechanical molecular-orbital close-coupling method (QMOCC). The multi-reference single- and double-excitation configuration interaction approach (MRDCI) has been applied to compute the adiabatic potential and nonadiabatic couplings, and the atomic basis sets used have been optimized with the method proposed previously to obtain precise potential data. Total and state-selective cross sections are calculated for energies between 10 meV/u and 10 keV/u. The QMOCC results are compared to available experimental and theoretical data as well as to new atomic-orbital close-coupling (AOCC) and classical trajectory Monte Carlo (CTMC) calculations. A recommended set of cross sections, based on the MOCC, AOCC, and CTMC calculations, is deduced which should aid in X-ray modeling studies.

Determination of hexavalent chromium in traditional Chinese medicines by high-performance liquid chromatography with inductively coupled plasma mass spectrometry.

PubMed

Li, Peng; Li, Li-Min; Xia, Jing; Cao, Shuai; Hu, Xin; Lian, Hong-Zhen; Ji, Shen

2015-12-01

An analytical method that combined high-performance liquid chromatography with inductively coupled plasma mass spectrometry has been developed for the determination of hexavalent chromium in traditional Chinese medicines. Hexavalent chromium was extracted using the alkaline solution. The parameters such as the concentration of alkaline and the extraction temperature have been optimized to minimize the interconversion between trivalent chromium and hexavalent chromium. The extracted hexavalent chromium was separated on a weak anion exchange column in isocratic mode, followed by inductively coupled plasma mass spectrometry determination. To obtain a better chromatographic resolution and sensitivity, 75 mM NH4 NO3 at pH 7 was selected as the mobile phase. The linearity of the proposed method was investigated in the range of 0.2-5.0 μg L(-1) (r(2) = 0.9999) for hexavalent chromium. The limits of detection and quantitation are 0.1 and 0.3 μg L(-1) , respectively. The developed method was successfully applied to the determination of hexavalent chromium in Chloriti lapis and Lumbricus with satisfactory recoveries of 95.8-112.8%. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Phase transition between quantum and classical regimes for the escape rate of dimeric molecular nanomagnets in a staggered magnetic field

NASA Astrophysics Data System (ADS)

Owerre, S. A.; Paranjape, M. B.

2014-04-01

We study the phase transition of the escape rate of exchange-coupled dimer of single-molecule magnets which are coupled either ferromagnetically or antiferromagnetically in a staggered magnetic field and an easy z-axis anisotropy. The Hamiltonian for this system has been used to study dimeric molecular nanomagnet [Mn4]2 which is comprised of two single molecule magnets coupled antiferromagnetically. We generalize the method of mapping a single-molecule magnetic spin problem onto a quantum-mechanical particle to dimeric molecular nanomagnets. The problem is mapped to a single particle quantum-mechanical Hamiltonian in terms of the relative coordinate and a coordinate dependent reduced mass. It is shown that the presence of the external staggered magnetic field creates a phase boundary separating the first- from the second-order transition. With the set of parameters used by R. Tiron et al. (2003) [25] and S. Hill et al. (2003) [20] to fit experimental data for [Mn4]2 dimer we find that the critical temperature at the phase boundary is T0(c)=0.29K. Therefore, thermally activated transitions should occur for temperatures greater than T0(c).

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

PubMed Central

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

2013-01-01

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

Thermodynamics of coupled protein adsorption and stability using hybrid Monte Carlo simulations.

PubMed

Zhong, Ellen D; Shirts, Michael R

2014-05-06

A better understanding of changes in protein stability upon adsorption can improve the design of protein separation processes. In this study, we examine the coupling of the folding and the adsorption of a model protein, the B1 domain of streptococcal protein G, as a function of surface attraction using a hybrid Monte Carlo (HMC) approach with temperature replica exchange and umbrella sampling. In our HMC implementation, we are able to use a molecular dynamics (MD) time step that is an order of magnitude larger than in a traditional MD simulation protocol and observe a factor of 2 enhancement in the folding and unfolding rate. To demonstrate the convergence of our systems, we measure the travel of our order parameter the fraction of native contacts between folded and unfolded states throughout the length of our simulations. Thermodynamic quantities are extracted with minimum statistical variance using multistate reweighting between simulations at different temperatures and harmonic distance restraints from the surface. The resultant free energies, enthalpies, and entropies of the coupled unfolding and absorption processes are in qualitative agreement with previous experimental and computational observations, including entropic stabilization of the adsorbed, folded state relative to the bulk on surfaces with low attraction.

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

PubMed Central

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

2016-01-01

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

Magnetization reversal of an individual exchange-biased permalloy nanotube

NASA Astrophysics Data System (ADS)

Buchter, A.; Wölbing, R.; Wyss, M.; Kieler, O. F.; Weimann, T.; Kohlmann, J.; Zorin, A. B.; Rüffer, D.; Matteini, F.; Tütüncüoglu, G.; Heimbach, F.; Kleibert, A.; Fontcuberta i Morral, A.; Grundler, D.; Kleiner, R.; Koelle, D.; Poggio, M.

2015-12-01

We investigate the magnetization reversal mechanism in an individual permalloy (Py) nanotube (NT) using a hybrid magnetometer consisting of a nanometer-scale SQUID (nanoSQUID) and a cantilever torque sensor. The Py NT is affixed to the tip of a Si cantilever and positioned in order to optimally couple its stray flux into a Nb nanoSQUID. We are thus able to measure both the NT's volume magnetization by dynamic cantilever magnetometry and its stray flux using the nanoSQUID. We observe a training effect and a temperature dependence in the magnetic hysteresis, suggesting an exchange bias. We find a low blocking temperature TB=18 ±2 K, indicating the presence of a thin antiferromagnetic native oxide, as confirmed by x-ray absorption spectroscopy on similar samples. Furthermore, we measure changes in the shape of the magnetic hysteresis as a function of temperature and increased training. These observations show that the presence of a thin exchange-coupled native oxide modifies the magnetization reversal process at low temperatures. Complementary information obtained via cantilever and nanoSQUID magnetometry allows us to conclude that, in the absence of exchange coupling, this reversal process is nucleated at the NT's ends and propagates along its length as predicted by theory.

Electronic structure and microscopic model of CoNb2O6

NASA Astrophysics Data System (ADS)

Molla, Kaimujjaman; Rahaman, Badiur

2018-05-01

We present the first principle density functional calculations to figure out the underlying spin model of CoNb2O6. The first principles calculations define the main paths of superexchange interaction between Co spins in this compound. We discuss the nature of the exchange paths and provide quantitative estimates of magnetic exchange couplings. A microscopic modeling based on analysis of the electronic structure of this system puts it in the interesting class of weakly couple geometrically frustrated isosceles triangular Ising antiferromagnet.

Numerical Calculation and Exergy Equations of Spray Heat Exchanger Attached to a Main Fan Diffuser

NASA Astrophysics Data System (ADS)

Cui, H.; Wang, H.; Chen, S.

2015-04-01

In the present study, the energy depreciation rule of spray heat exchanger, which is attached to a main fan diffuser, is analyzed based on the second law of thermodynamics. Firstly, the exergy equations of the exchanger are deduced. The equations are numerically calculated by the fourth-order Runge-Kutta method, and the exergy destruction is quantitatively effected by the exchanger structure parameters, working fluid (polluted air, i.e., PA; sprayed water, i.e., SW) initial state parameters and the ambient reference parameters. The results are showed: (1) heat transfer is given priority to latent transfer at the bottom of the exchanger, and heat transfer of convection and is equivalent to that of condensation in the upper. (2) With the decrease of initial temperature of SW droplet, the decrease of PA velocity or the ambient reference temperature, and with the increase of a SW droplet size or initial PA temperature, exergy destruction both increase. (3) The exergy efficiency of the exchanger is 72.1 %. An approach to analyze the energy potential of the exchanger may be provided for engineering designs.

Magnetosonic solitons in semiconductor plasmas in the presence of quantum tunneling and exchange correlation effects

NASA Astrophysics Data System (ADS)

Hussain, S.; Mahmood, S.

2018-01-01

Low frequency magnetosonic wave excitations are investigated in semiconductor hole-electron plasmas. The quantum mechanical effects such as Fermi pressure, quantum tunneling, and exchange-correlation of holes and electrons in the presence of the magnetic field are considered. The two fluid quantum magnetohydrodynamic model is used to study magnetosonic wave dynamics, while electric and magnetic fields are coupled via Maxwell equations. The dispersion relation of the magnetosonic wave in electron-hole semiconductor plasma propagating in the perpendicular direction of the magnetic field is obtained, and its dispersion effects are discussed. The Korteweg-de Vries equation (KdV) for magnetosonic solitons is derived by employing the reductive perturbation method. For numerical analysis, the plasma parameters are taken from the semiconductors such as GaAs, GaSb, GaN, and InP already existing in the literature. It is found that the phase velocity of the magnetosonic wave is increased with the inclusion of exchange-correlation force in the model. The soliton dip structures of the magnetosonic wave in GaN semiconductor plasma are obtained, which satisfy the quantum plasma conditions for electron and hole fluids. The magnetosonic soliton dip structures move with speed less than the magnetosonic wave phase speed in the lab frame. The effects of exchange-correlation force in the model and variations of magnetic field intensity and electron/hole density on the magnetosonic wave dip structures are also investigated numerically for illustration.

Purification of organic acids by chromatography with strong anionic resins: Investigation of uptake mechanisms.

PubMed

Lemaire, Julien; Blanc, Claire-Line; Lutin, Florence; Théoleyre, Marc-André; Stambouli, Moncef; Pareau, Dominique

2016-08-05

Bio-based organic acids are promising renewable carbon sources for the chemical industry. However energy-consuming purification processes are used, like distillation or crystallization, to reach high purities required in some applications. That is why preparative chromatography was studied as an alternative separation technique. In a previous work dealing with the purification of lactic, succinic and citric acids, the Langmuir model was insufficient to explain the elution profiles obtained with a strong anionic resin. Consequently the Langmuir model was coupled with a usual ion-exchange model to take into account the retention of their conjugate bases (<2%), which are commonly neglected at low pH (<1.5). Elution simulations with both uptake mechanisms fitted very well with experimental pulse tests. Only two parameters were optimized (equilibrium constant of acid uptake and ion-exchange selectivity coefficient of conjugate base) and their value were coherent with experimental and resin suppliers' data. These results confirmed that the singular tailing and apparent delay observed with succinic and citric acids can be explained by the high affinity of succinate and citrate for resin cationic sites. The model was implemented in a preparative chromatography simulation program in order to optimize operating parameters of our pilot-scale ISMB unit (Improved Simulated Moving Bed). The comparison with experimental ISMB profiles was conclusive. Copyright © 2016 Elsevier B.V. All rights reserved.

K2xSn4–xS8–x (x = 0.65–1): a new metal sulfide for rapid and selective removal of Cs+, Sr2+ and UO22+ ions† †Electronic supplementary information (ESI) available: Raman spectra, thermogravimetric analysis, scanning electron microgram, X-ray crystallographic file (CIF) containing crystallographic refinement details, atomic coordinates with equivalent isotropic displacement parameters, anisotropic displacement parameters, and selected bond distances for KTS-3. See DOI: 10.1039/c5sc03040d

PubMed Central

Sarma, Debajit; Malliakas, Christos D.; Subrahmanyam, K. S.; Islam, Saiful M.

2016-01-01

The fission of uranium produces radionuclides, 137Cs and 90Sr, which are major constituents of spent nuclear fuel. The half-life of 137Cs and 90Sr is nearly 30 years and thus that makes them harmful to human life and the environment. The selective removal of these radionuclides in the presence of high salt concentrations from industrial nuclear waste is necessary for safe storage. Here we report the synthesis and crystal structure of K2xSn4–xS8–x (x = 0.65–1, KTS-3) a material which exhibits excellent Cs+, Sr2+ and UO22+ ion exchange properties in varying conditions. The compound adopts a layered structure which consists of exchangeable potassium ions sandwiched between infinite layers of octahedral and tetrahedral tin centers. K2xSn4–xS8–x (x = 0.65–1, KTS-3) crystallizes in the monoclinic space group P21/c with cell parameters a = 13.092(3) Å, b = 16.882(2) Å, c = 7.375(1) Å and β = 98.10(1)°. Refinement of the single crystal diffraction data revealed the presence of Sn vacancies in the tetrahedra that are long range ordered. The interlayer potassium ions of KTS-3 can be exchanged for Cs+, Sr2+ and UO22+. KTS-3 exhibits rapid and efficient ion exchange behavior in a broad pH range. The distribution coefficients (Kd) for KTS-3 are high for Cs+ (5.5 × 104), Sr2+ (3.9 × 105) and UO22+ (2.7 × 104) at neutral pH (7.4, 6.9, 5.7 ppm Cs+, Sr2+ and UO22+, respectively; V/m ∼ 1000 mL g–1). KTS-3 exhibits impressive Cs+, Sr2+ and UO22+ ion exchange properties in high salt concentration and over a broad pH range, which coupled with the low cost, environmentally friendly nature and facile synthesis underscores its potential in treating nuclear waste. PMID:29910868

Heat pipe array heat exchanger

DOEpatents

Reimann, Robert C.

1987-08-25

A heat pipe arrangement for exchanging heat between two different temperature fluids. The heat pipe arrangement is in a ounterflow relationship to increase the efficiency of the coupling of the heat from a heat source to a heat sink.

Exchange coupling and microwave absorption in core/shell-structured hard/soft ferrite-based CoFe2O4/NiFe2O4 nanocapsules

NASA Astrophysics Data System (ADS)

Feng, Chao; Liu, Xianguo; Or, Siu Wing; Ho, S. L.

2017-05-01

Core/shell-structured, hard/soft spinel-ferrite-based CoFe2O4/NiFe2O4 (CFO/NFO) nanocapsules with an average diameter of 17 nm are synthesized by a facile two-step hydrothermal process using CFO cores of ˜15 nm diameter as the hard magnetic phase and NFO shells of ˜1 nm thickness as the soft magnetic phase. The single-phase-like hysteresis loop with a high remnant-to-saturation magnetization ratio of 0.7, together with a small grain size of ˜16 nm, confirms the existence of exchange-coupling interaction between the CFO cores and the NFO shells. The effect of hard/soft exchange coupling on the microwave absorption properties is studied. Comparing to CFO and NFO nanoparticles, the finite-size NFO shells and the core/shell structure enable a significant reduction in electric resistivity and an enhancement in dipole and interfacial polarizations in the CFO/NFO nanocapsules, resulting in an obvious increase in dielectric permittivity and loss in the whole S-Ku bands of microwaves of 2-18 GHz, respectively. The exchange-coupling interaction empowers a more favorable response of magnetic moment to microwaves, leading to enhanced exchange resonances in magnetic permeability and loss above 10 GHz. As a result, strong absorption, as characterized by a large reflection loss (RL) of -20.1 dB at 9.7 GHz for an absorber thickness of 4.5 mm as well as a broad effective absorption bandwidth (for RL<-10 dB) of 8.4 GHz (7.8-16.2 GHz) at an absorber thickness range of 3.0-4.5 mm, is obtained.

Carbon and water flux responses to physiology by environment interactions: a sensitivity analysis of variation in climate on photosynthetic and stomatal parameters

NASA Astrophysics Data System (ADS)

Bauerle, William L.; Daniels, Alex B.; Barnard, David M.

2014-05-01

Sensitivity of carbon uptake and water use estimates to changes in physiology was determined with a coupled photosynthesis and stomatal conductance ( g s) model, linked to canopy microclimate with a spatially explicit scheme (MAESTRA). The sensitivity analyses were conducted over the range of intraspecific physiology parameter variation observed for Acer rubrum L. and temperate hardwood C3 (C3) vegetation across the following climate conditions: carbon dioxide concentration 200-700 ppm, photosynthetically active radiation 50-2,000 μmol m-2 s-1, air temperature 5-40 °C, relative humidity 5-95 %, and wind speed at the top of the canopy 1-10 m s-1. Five key physiological inputs [quantum yield of electron transport ( α), minimum stomatal conductance ( g 0), stomatal sensitivity to the marginal water cost of carbon gain ( g 1), maximum rate of electron transport ( J max), and maximum carboxylation rate of Rubisco ( V cmax)] changed carbon and water flux estimates ≥15 % in response to climate gradients; variation in α, J max, and V cmax input resulted in up to ~50 and 82 % intraspecific and C3 photosynthesis estimate output differences respectively. Transpiration estimates were affected up to ~46 and 147 % by differences in intraspecific and C3 g 1 and g 0 values—two parameters previously overlooked in modeling land-atmosphere carbon and water exchange. We show that a variable environment, within a canopy or along a climate gradient, changes the spatial parameter effects of g 0, g 1, α, J max, and V cmax in photosynthesis- g s models. Since variation in physiology parameter input effects are dependent on climate, this approach can be used to assess the geographical importance of key physiology model inputs when estimating large scale carbon and water exchange.

Multicomponent diffusion in basaltic melts at 1350 °C

NASA Astrophysics Data System (ADS)

Guo, Chenghuan; Zhang, Youxue

2018-05-01

Nine successful diffusion couple experiments were conducted in an 8-component SiO2-TiO2-Al2O3-FeO-MgO-CaO-Na2O-K2O system at ∼1350 °C and at 1 GPa, to study multicomponent diffusion in basaltic melts. At least 3 traverses were measured to obtain diffusion profiles for each experiment. Multicomponent diffusion matrix at 1350 °C was obtained by simultaneously fitting diffusion profiles of diffusion couple experiments. Furthermore, in order to better constrain the diffusion matrix and reconcile mineral dissolution data, mineral dissolution experiments in the literature and diffusion couple experiments from this study, were fit together. All features of diffusion profiles in both diffusion couple and mineral dissolution experiments were well reproduced by the diffusion matrix. Diffusion mechanism is inferred from eigenvectors of the diffusion matrix, and it shows that the diffusive exchange between network-formers SiO2 and Al2O3 is the slowest, the exchange of SiO2 with other oxide components is the second slowest with an eigenvalue that is only ∼10% larger, then the exchange between divalent oxide components and all the other oxide components is the third slowest with an eigenvalue that is twice the smallest eigenvalue, then the exchange of FeO + K2O with all the other oxide components is the fourth slowest with an eigenvalue that is 5 times the smallest eigenvalue, then the exchange of MgO with FeO + CaO is the third fastest with an eigenvalue that is 6.3 times the smallest eigenvalue, then the exchange of CaO + K2O with all the other oxide components is the second fastest with an eigenvalue that is 7.5 times the smallest eigenvalue, and the exchange of Na2O with all other oxide components is the fastest with an eigenvalue that is 31 times the smallest eigenvalue. The slowest and fastest eigenvectors are consistent with those for simpler systems in most literature. The obtained diffusion matrix was successfully applied to predict diffusion profiles during mineral dissolution in basaltic melts.

Modelling charge transfer reactions with the frozen density embedding formalism.

PubMed

Pavanello, Michele; Neugebauer, Johannes

2011-12-21

The frozen density embedding (FDE) subsystem formulation of density-functional theory is a useful tool for studying charge transfer reactions. In this work charge-localized, diabatic states are generated directly with FDE and used to calculate electronic couplings of hole transfer reactions in two π-stacked nucleobase dimers of B-DNA: 5'-GG-3' and 5'-GT-3'. The calculations rely on two assumptions: the two-state model, and a small differential overlap between donor and acceptor subsystem densities. The resulting electronic couplings agree well with benchmark values for those exchange-correlation functionals that contain a high percentage of exact exchange. Instead, when semilocal GGA functionals are used the electronic couplings are grossly overestimated.

Finite-size effects and magnetic exchange coupling in thin CoO layers

NASA Astrophysics Data System (ADS)

Ambrose, Thomas Francis

Finite size effects in CoO have been observed in CoO/SiOsb2 multilayers. The Neel temperatures of the CoO layers, as determined by dc susceptibility measurements, follow a finite-size scaling relation with a shift exponent lambda = 1.55 ± 0.05. This determined exponent is close to the theoretical value for finite size scaling in an Ising system. The value of the zero temperature correlation length has also been determined to be 18A, while antiferromagnetic ordering persists down to a CoO layer thickness of 10A. The properties of exchange biasing have been extensively studied in NiFe/CoO bilayers. The effects of the cooling field (Hsb{FC}), up to 50 kOe, on the resultant exchange field (Hsb{E}) and coercivity (Hsb{C}) have been examined. The value of Hsb{E} increases rapidly at low cooling fields (Hsb{FC} < 1kOe) and levels off for Hsb{FC} larger than 4 kOe. The value of Hsb{C} also depends upon Hsb{FC}, but less sensitively. The bilayer thickness also influences exchange biasing. We find that Hsb{E} varies inversely proprotional to both tsb{FM} and tsb{AF} where tsb{FM} and tsb{AF} are the ferromagnetic and antiferromagnetic layer thickness respectively. Because of the 1/tsb{AF}, the simple picture of interfacial coupling between ferromagnet and antiferromagnet spins appears to be inadequate. The assertion of long range coupling between ferromagnetic and antiferromagnetic layers has been verified by the observation of antiferromagnetic exchange coupling across spacer layers in NiFe/NM/CoO trilayers, where NM is a non-magnetic material. Exchange biasing has been observed in trilayers with metallic spacer layers up to 50A thick using Ag, Cu and Au, while no exchange field was observed for insulating spacer layers of any thickness using Alsb2Osb3, SiOsb2 and MgO. The temperature dependence of Hsb{E} and Hsb{C} and the effect of the deposition order have been studied in a series of bilayer (NiFe/CoO and CoO/NiFe) and trilayer (NiFe/CoO/NiFe) films. A profound difference in Hsb{E} was observed in samples with NiFe deposited on top of CoO compared to samples with CoO deposited on top of NiFe. When CoO is on top of NiFe Hsb{E} varies linearly with temperature, while for samples with NiFe on top of CoO Hsb{E} has a plateau followed by a rapid decrease. These distinct temperature dependences have been reproduced in NiFe/CoO/NiFe trilayers which contain both geometries. Structural analysis using Transmission Electron Microscopy indicate no apparent differences in the top and bottom interfaces. The angular dependence of the exchange coupling in a NiFe/CoO bilayer has been measured. Both Hsb{E} and Hsb{C} with unidirectional and uniaxial characteristics, respectively, are integral parts of the exchange coupling. The values of Hsb{E} can be expressed by a series of odd angle cosine terms, while the values of Hsb{C} can be expressed by a series of even angle cosine terms. Finally, exchange biasing has been used to "spin engineer" ferromagnetic layers in NiFe/CoO/NiFe trilayers. Four different spin structures have been observed. A phase diagram, for the four spin structures and the conditions with which each spin structure is obtained, has been determined. (Abstract shortened by UMI.)

Global analysis of the temperature and flow fields in samples heated in multizone resistance furnaces

NASA Astrophysics Data System (ADS)

Pérez-Grande, I.; Rivas, D.; de Pablo, V.

The temperature field in samples heated in multizone resistance furnaces will be analyzed, using a global model where the temperature fields in the sample, the furnace and the insulation are coupled; the input thermal data is the electric power supplied to the heaters. The radiation heat exchange between the sample and the furnace is formulated analytically, taking into account specular reflections at the sample; for the solid sample the reflectance is both diffuse and specular, and for the melt it is mostly specular. This behavior is modeled through the exchange view factors, which depend on whether the sample is solid or liquid, and, therefore, they are not known a priori. The effect of this specular behavior in the temperature field will be analyzed, by comparing with the case of diffuse samples. A parameter of great importance is the thermal conductivity of the insulation material; it will be shown that the temperature field depends strongly on it. A careful characterization of the insulation is therefore necessary, here it will be done with the aid of experimental results, which will also serve to validate the model. The heating process in the floating-zone technique in microgravity conditions will be simulated; parameters like the Marangoni number or the temperature gradient at the melt-crystal interface will be estimated. Application to the case of compound samples (graphite-silicon-graphite) will be made; the temperature distribution in the silicon part will be studied, especially the temperature difference between the two graphite rods that hold the silicon, since it drives the thermocapillary flow in the melt. This flow will be studied, after coupling the previous model with the convective effects. The possibility of suppresing this flow by the controlled vibration of the graphite rods will be also analyzed. Numerical results show that the thermocapillary flow can indeed be counterbalanced quite effectively.

Vortex jump behavior in coupled nanomagnetic heterostructures

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

Zhang, S.; Phatak, C., E-mail: cd@anl.gov; Petford-Long, A. K.

2014-11-24

The spin configuration and magnetic behavior in patterned nanostructures can be controlled by manipulating the interplay between the competing energy terms. This in turn requires fundamental knowledge of the magnetic interactions at the local nanometer scale. Here, we report on the spin structure and magnetization behavior of patterned discs containing exchange coupled ferromagnetic layers with additional exchange bias to an antiferromagnetic layer. The magnetization reversal was explored by direct local visualization of the domain behavior using in-situ Lorentz transmission electron microscopy, from which quantitative magnetic induction maps were reconstructed. The roles of the main competing energy terms were elucidated andmore » the reversal mechanism was identified as a coupled phenomenon of incoherent rotation in the exchange-biased layer and localized vortex nucleation and discontinuous propagation in the free layer, including an anomalous jump in the trajectory. The observations were supported by micromagnetic simulations and modeled phase shift simulations. The work presented here provides fundamental insights into opportunities for macroscopic control of the energy landscape of magnetic heterostructures for functional applications.« less

Monte Carlo study of magnetization reversal in the model of a hard/soft magnetic bilayer

NASA Astrophysics Data System (ADS)

Taaev, T. A.; Khizriev, K. Sh.; Murtazaev, A. K.

2017-06-01

Magnetization reversal in the model of a hard/soft magnetic bilayer under the action of an external magnetic field has been investigated by the Monte Carlo method. Calculations have been performed for three systems: (i) the model without a soft-magnetic layer (hard-magnetic layer), (ii) the model with a soft-magnetic layer of thickness 25 atomic layers (predominantly exchange-coupled system), and (iii) with 50 (weak exchange coupling) atomic layers. The effect of a soft-magnetic phase on the magnetization reversal of the magnetic bilayer and on the formation of a 1D spin spring in the magnetic bilayer has been demonstrated. An inf lection that has been detected on the arch of the hysteresis loop only for the system with weak exchange coupling is completely determined by the behavior of the soft layer in the external magnetic field. The critical fields of magnetization reversal decrease with increasing thickness of the soft phase.

Vortex jump behavior in coupled nanomagnetic heterostructures

NASA Astrophysics Data System (ADS)

Zhang, S.; Petford-Long, A. K.; Heinonen, O.; Phatak, C.

2014-11-01

The spin configuration and magnetic behavior in patterned nanostructures can be controlled by manipulating the interplay between the competing energy terms. This in turn requires fundamental knowledge of the magnetic interactions at the local nanometer scale. Here, we report on the spin structure and magnetization behavior of patterned discs containing exchange coupled ferromagnetic layers with additional exchange bias to an antiferromagnetic layer. The magnetization reversal was explored by direct local visualization of the domain behavior using in-situ Lorentz transmission electron microscopy, from which quantitative magnetic induction maps were reconstructed. The roles of the main competing energy terms were elucidated and the reversal mechanism was identified as a coupled phenomenon of incoherent rotation in the exchange-biased layer and localized vortex nucleation and discontinuous propagation in the free layer, including an anomalous jump in the trajectory. The observations were supported by micromagnetic simulations and modeled phase shift simulations. The work presented here provides fundamental insights into opportunities for macroscopic control of the energy landscape of magnetic heterostructures for functional applications.

Ultrafast optical modification of exchange interactions in iron oxides

PubMed Central

Mikhaylovskiy, R.V.; Hendry, E.; Secchi, A.; Mentink, J.H.; Eckstein, M.; Wu, A.; Pisarev, R.V.; Kruglyak, V.V.; Katsnelson, M.I.; Rasing, Th.; Kimel, A.V.

2015-01-01

Ultrafast non-thermal manipulation of magnetization by light relies on either indirect coupling of the electric field component of the light with spins via spin-orbit interaction or direct coupling between the magnetic field component and spins. Here we propose a scenario for coupling between the electric field of light and spins via optical modification of the exchange interaction, one of the strongest quantum effects with strength of 103 Tesla. We demonstrate that this isotropic opto-magnetic effect, which can be called inverse magneto-refraction, is allowed in a material of any symmetry. Its existence is corroborated by the experimental observation of terahertz emission by spin resonances optically excited in a broad class of iron oxides with a canted spin configuration. From its strength we estimate that a sub-picosecond modification of the exchange interaction by laser pulses with fluence of about 1 mJ cm−2 acts as a pulsed effective magnetic field of 0.01 Tesla. PMID:26373688

Ultrafast optical modification of exchange interactions in iron oxides.

PubMed

Mikhaylovskiy, R V; Hendry, E; Secchi, A; Mentink, J H; Eckstein, M; Wu, A; Pisarev, R V; Kruglyak, V V; Katsnelson, M I; Rasing, Th; Kimel, A V

2015-09-16

Ultrafast non-thermal manipulation of magnetization by light relies on either indirect coupling of the electric field component of the light with spins via spin-orbit interaction or direct coupling between the magnetic field component and spins. Here we propose a scenario for coupling between the electric field of light and spins via optical modification of the exchange interaction, one of the strongest quantum effects with strength of 10(3) Tesla. We demonstrate that this isotropic opto-magnetic effect, which can be called inverse magneto-refraction, is allowed in a material of any symmetry. Its existence is corroborated by the experimental observation of terahertz emission by spin resonances optically excited in a broad class of iron oxides with a canted spin configuration. From its strength we estimate that a sub-picosecond modification of the exchange interaction by laser pulses with fluence of about 1 mJ cm(-2) acts as a pulsed effective magnetic field of 0.01 Tesla.

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.

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

PubMed

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

2012-05-01

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

Single Domain SmCo5@Co Exchange-coupled Magnets Prepared from Core/shell Sm[Co(CN)6]·4H2O@GO Particles: A Novel Chemical Approach

PubMed Central

Yang, Ce; Jia, Lihui; Wang, Shouguo; Gao, Chen; Shi, Dawei; Hou, Yanglong; Gao, Song

2013-01-01

SmCo5 based magnets with smaller size and larger maximum energy product have been long desired in various fields such as renewable energy technology, electronic industry and aerospace science. However, conventional relatively rough synthetic strategies will lead to either diminished magnetic properties or irregular morphology, which hindered their wide applications. In this article, we present a facile chemical approach to prepare 200 nm single domain SmCo5@Co core/shell magnets with coercivity of 20.7 kOe and saturation magnetization of 82 emu/g. We found that the incorporation of GO sheets is responsible for the generation of the unique structure. The single domain SmCo5 core contributes to the large coercivity of the magnets and the exchange-coupled Co shell enhances the magnetization. This method can be further utilized in the synthesis other Sm-Co based exchange-coupled magnets. PMID:24356309

Spin Wave Theory in Two-Dimensional Coupled Antiferromagnets

NASA Astrophysics Data System (ADS)

Shimahara, Hiroshi

2018-04-01

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

Ground-state phases of the spin-1 J1-J2 Heisenberg antiferromagnet on the honeycomb lattice

NASA Astrophysics Data System (ADS)

Li, P. H. Y.; Bishop, R. F.

2016-06-01

We study the zero-temperature quantum phase diagram of a spin-1 Heisenberg antiferromagnet on the honeycomb lattice with both nearest-neighbor exchange coupling J1>0 and frustrating next-nearest-neighbor coupling J2≡κ J1>0 , using the coupled cluster method implemented to high orders of approximation, and based on model states with different forms of classical magnetic order. For each we calculate directly in the bulk thermodynamic limit both ground-state low-energy parameters (including the energy per spin, magnetic order parameter, spin stiffness coefficient, and zero-field uniform transverse magnetic susceptibility) and their generalized susceptibilities to various forms of valence-bond crystalline (VBC) order, as well as the energy gap to the lowest-lying spin-triplet excitation. In the range 0 <κ <1 we find evidence for four distinct phases. Two of these are quasiclassical phases with antiferromagnetic long-range order, one with two-sublattice Néel order for κ <κc1=0.250(5 ) , and another with four-sublattice Néel-II order for κ >κc 2=0.340 (5 ) . Two different paramagnetic phases are found to exist in the intermediate region. Over the range κc1<κ<κci=0.305 (5 ) we find a gapless phase with no discernible magnetic order, which is a strong candidate for being a quantum spin liquid, while over the range κci<κ <κc 2 we find a gapped phase, which is most likely a lattice nematic with staggered dimer VBC order that breaks the lattice rotational symmetry.

The nature of the exchange coupling between high-spin Fe(III) heme o3 and CuBII in Escherichia coli quinol oxidase, cytochrome bo3: MCD and EPR studies.

PubMed

Cheesman, Myles R; Oganesyan, Vasily S; Watmough, Nicholas J; Butler, Clive S; Thomson, Andrew J

2004-04-07

Fully oxidized cytochrome bo3 from Escherichia coli has been studied in its oxidized and several ligand-bound forms using electron paramagnetic resonance (EPR) and magnetic circular dichroism (MCD) spectroscopies. In each form, the spin-coupled high-spin Fe(III) heme o3 and CuB(II) ion at the active site give rise to similar fast-relaxing broad features in the dual-mode X-band EPR spectra. Simulations of dual-mode spectra are presented which show that this EPR can arise only from a dinuclear site in which the metal ions are weakly coupled by an anisotropic exchange interaction of J 1 cm-1. A variable-temperature and magnetic field (VTVF) MCD study is also presented for the cytochrome bo3 fluoride and azide derivatives. New methods are used to extract the contribution to the MCD of the spin-coupled active site in the presence of strong transitions from low-spin Fe(III) heme b. Analysis of the MCD data, independent of the EPR study, also shows that the spin-coupling within the active site is weak with J approximately 1 cm-1. These conclusions overturn a long-held view that such EPR signals in bovine cytochrome c oxidase arise from an S' = 2 ground state resulting from strong exchange coupling (J > 10(2) cm-1) within the active site.

The importance of benthic-pelagic coupling for marine ecosystem functioning in a changing world.

PubMed

Griffiths, Jennifer R; Kadin, Martina; Nascimento, Francisco J A; Tamelander, Tobias; Törnroos, Anna; Bonaglia, Stefano; Bonsdorff, Erik; Brüchert, Volker; Gårdmark, Anna; Järnström, Marie; Kotta, Jonne; Lindegren, Martin; Nordström, Marie C; Norkko, Alf; Olsson, Jens; Weigel, Benjamin; Žydelis, Ramunas; Blenckner, Thorsten; Niiranen, Susa; Winder, Monika

2017-06-01

Benthic-pelagic coupling is manifested as the exchange of energy, mass, or nutrients between benthic and pelagic habitats. It plays a prominent role in aquatic ecosystems, and it is crucial to functions from nutrient cycling to energy transfer in food webs. Coastal and estuarine ecosystem structure and function are strongly affected by anthropogenic pressures; however, there are large gaps in our understanding of the responses of inorganic nutrient and organic matter fluxes between benthic habitats and the water column. We illustrate the varied nature of physical and biological benthic-pelagic coupling processes and their potential sensitivity to three anthropogenic pressures - climate change, nutrient loading, and fishing - using the Baltic Sea as a case study and summarize current knowledge on the exchange of inorganic nutrients and organic material between habitats. Traditionally measured benthic-pelagic coupling processes (e.g., nutrient exchange and sedimentation of organic material) are to some extent quantifiable, but the magnitude and variability of biological processes are rarely assessed, preventing quantitative comparisons. Changing oxygen conditions will continue to have widespread effects on the processes that govern inorganic and organic matter exchange among habitats while climate change and nutrient load reductions may have large effects on organic matter sedimentation. Many biological processes (predation, bioturbation) are expected to be sensitive to anthropogenic drivers, but the outcomes for ecosystem function are largely unknown. We emphasize how improved empirical and experimental understanding of benthic-pelagic coupling processes and their variability are necessary to inform models that can quantify the feedbacks among processes and ecosystem responses to a changing world. © 2017 The Authors. Global Change Biology Published by John Wiley & Sons Ltd.

A Parameter-Free Semilocal Exchange Energy Functional for Two-Dimensional Quantum Systems.

PubMed

Patra, Abhilash; Jana, Subrata; Samal, Prasanjit

2018-04-05

The method of constructing semilocal density functional for exchange in two dimensions using one of the premier approaches, i.e., density matrix expansion, is revisited, and an accurate functional is constructed. The form of the functional is quite simple and includes no adjustable semiempirical parameters. In it, the kinetic energy dependent momentum is used to compensate nonlocal effects of the system. The functional is then examined by considering the very well-known semiconductor quantum dot systems. And despite its very simple form, the results obtained for quantum dots containing a higher number of electrons agrees pretty well with that of the standard exact exchange theory. Some of the desired properties relevant for the two-dimensional exchange functional and the lower bound associated with it are also discussed. It is observed that the above parameter-free semilocal exchange functional satisfies most of the discussed conditions.

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

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

Utgikar, Vivek; Sun, Xiaodong; Christensen, Richard

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 themore » 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.« less

Small scale changes of geochemistry and flow field due to transient heat storage in aquifers

NASA Astrophysics Data System (ADS)

Bauer, S.; Boockmeyer, A.; Li, D.; Beyer, C.

2013-12-01

Heat exchangers in the subsurface are increasingly installed for transient heat storage due to the need of heating or cooling of buildings as well as the interim storage of heat to compensate for the temporally fluctuating energy production by wind or solar energy. For heat storage to be efficient, high temperatures must be achieved in the subsurface. Significant temporal changes of the soil and groundwater temperatures however effect both the local flow field by temperature dependent fluid parameters as well as reactive mass transport through temperature dependent diffusion coefficients, geochemical reaction rates and mineral equilibria. As the use of heat storage will be concentrated in urban areas, the use of the subsurface for (drinking) water supply and heat storage will typically coincide and a reliable prognosis of the processes occurring is needed. In the present work, the effects of a temporal variation of the groundwater temperature, as induced by a local heat exchanger introduced into a groundwater aquifer, are studied. For this purpose, the coupled non-isothermal groundwater flow, heat transport and reactive mass transport is simulated in the near filed of such a heat exchanger. By explicitly discretizing and incorporating the borehole, the borehole cementation and the heat exchanger tubes, a realistic geometrical and process representation is obtained. The numerical simulation code OpenGeoSys is used in this work, which incorporates the required processes of coupled groundwater flow, heat and mass transport as well as temperature dependent geochemistry. Due to the use of a Finite Element Method, a close representation of the geometric effects can be achieved. Synthetic scenario simulations for typical settings of salt water formations in northern Germany are used to investigate the geochemical effects arising from a high temperature heat storage by quantifying changes in groundwater chemistry and overall reaction rates. This work presents the simulation approach used and results obtained for the synthetic scenarios. The model simulations show that locally in the direct vicinity of the borehole heat exchanger the flow field is changed, causing a ground water convergence and thus a mixing of water in the case of high temperatures. Also, geochemical reactions are induced due to shifting of temperature dependent mineral equilibria. Due to the moving groundwater, the changes are not reversible, and small impacts remain downstream of the borehole heat exchanger. However, the changes depend strongly on the mineral composition of the formation and the formation water present.

Explicit modeling of groundwater-surface water interactions using a simple bucket-type model

NASA Astrophysics Data System (ADS)

Staudinger, Maria; Carlier, Claire; Brunner, Philip; Seibert, Jan

2017-04-01

Longer dry spells can become critical for water supply and groundwater dependent ecosystems. During these dry spells groundwater is often the most relevant source for streams. Hence, the hydrological behavior of a catchment is often dominated by groundwater surface water interactions, which can vary considerably in space and time. While classical hydrological approaches hardly consider this spatial dependence, quantitative, hydrogeological modeling approaches can couple surface runoff processes and groundwater processes. Hydrogeological modeling can help to gain an improved understanding of catchment processes during low flow. However, due to their complex parametrization and large computational requirements, such hydrogeological models are difficult to employ at catchment scale, particularly for a larger set of catchments. Then bucket-type hydrological models remain a practical alternative. In this study we combine the strengths of both the hydrogeological and bucket-type hydrological models to better understand low flow processes and ultimately to use this knowledge for low flow projections. Bucket-type hydrological models have traditionally not been developed with focus on the simulation of low flow. One consequence is that interactions between surface and groundwater are not explicitly considered. Water fluxes in bucket-type hydrological models are commonly simulated only in one direction, namely from the groundwater to the stream but not from the stream to the groundwater. This latter flux, however, can become more important during low flow situations. We therefore further developed the bucket-type hydrological model HBV to simulate low flow situations by allowing for exchange in both directions i.e. also from the stream to the groundwater. The additional HBV exchange box is developed by using a variety of synthetic hydrogeological models as training set that were generated using a fully coupled, physically based hydrogeological model. In this way processes that occur in different spatial settings within the catchment are translated to functional relationships and effective parameter values for the conceptual exchange box can be extracted. Here, we show the development and evaluation of the HBV exchange box. We further show a first application in real catchments and evaluate the model performance by comparing the simulations to benchmark models that do not consider groundwater surface water interaction.

Variability in Benthic Exchange Rate, Depth, and Residence Time Beneath a Shallow Coastal Estuary

NASA Astrophysics Data System (ADS)

Russoniello, Christopher J.; Heiss, James W.; Michael, Holly A.

2018-03-01

Hydrodynamically driven benthic exchange of water between the water column and shallow seabed aquifer is a significant and dynamic component of coastal and estuarine fluid budgets. Associated exchange of solutes promotes ecologically important chemical reactions, so quantifying benthic exchange rates, depths, and residence times constrains coastal chemical cycling estimates. We present the first combined field, numerical, and analytical modeling investigation of wave-induced exchange. Temporal variability of exchange was calculated with data collected by instruments deployed in a shallow estuary for 11 days. Differential pressure sensors recorded pressure gradients across the seabed, and up- and down-looking ADCPs recorded currents and pressures to determine wave parameters, surface-water currents, and water depth. Wave-induced exchange was calculated (1) directly from differential pressure measurements, and indirectly with an analytical model based on wave parameters from (2) ADCP and (3) wind data. Wave-induced exchange from pressure measurements and ADCP-measured wave parameters matched well, but both exceeded wind-based values. Exchange induced by tidal pumping and current-bed form interaction—the other primary drivers in shallow coastal waters were calculated from tidal stage variation and ADCP-measured currents. Exchange from waves (mean = 20.0 cm/d; range = 1.75-92.3 cm/d) greatly exceeded exchange due to tides (mean = 3.7 cm/d) and current-bed form interaction (mean = 6.5 × 10-2 cm/d). Groundwater flow models showed aquifer properties affect wave-driven benthic exchange: residence time and depth increased and exchange rates decreased with increasing hydraulic diffusivity (ratio of aquifer permeability to compressibility). This new understanding of benthic exchange will help managers assess its control over chemical fluxes to marine systems.

Carbon X-ray absorption spectra of fluoroethenes and acetone: A study at the coupled cluster, density functional, and static-exchange levels of theory

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

Fransson, Thomas; Norman, Patrick; Coriani, Sonia

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 themore » 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 method.« less

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 method.

Non-minimally coupled f(R) cosmology

NASA Astrophysics Data System (ADS)

Thakur, Shruti; Sen, Anjan A.; Seshadri, T. R.

2011-02-01

We investigate the consequences of non-minimal gravitational coupling to matter and study how it differs from the case of minimal coupling by choosing certain simple forms for the nature of coupling. The values of the parameters are specified at z=0 (present epoch) and the equations are evolved backwards to calculate the evolution of cosmological parameters. We find that the Hubble parameter evolves more slowly in non-minimal coupling case as compared to the minimal coupling case. In both the cases, the universe accelerates around present time, and enters the decelerating regime in the past. Using the latest Union2 dataset for supernova Type Ia observations as well as the data for baryon acoustic oscillation (BAO) from SDSS observations, we constraint the parameters of Linder exponential model in the two different approaches. We find that there is an upper bound on model parameter in minimal coupling. But for non-minimal coupling case, there is range of allowed values for the model parameter.

Evolution of Triplet Paramagnetic Centers in Diamonds Obtained by Sintering of Detonation Nanodiamonds at High Pressure and Temperature

NASA Astrophysics Data System (ADS)

Osipov, V. Yu.; Shames, A. I.; Efimov, N. N.; Shakhov, F. M.; Kidalov, S. V.; Minin, V. V.; Vul', A. Ya.

2018-04-01

The electron paramagnetic resonance (EPR) spectra of triplet centers in detonation nanodiamonds (DNDs) and diamond single crystals of submicrometer size, synthesized from those DNDs at high pressures and temperatures, are studied. In the EPR spectra of DNDs, signals from negatively charged nitrogen- vacancy centers (NV)/sup(-) with a g factor of g 1 = 4.24 and multivacancies with g 2 = 4.00 are observed. The signals from (NV)/sup(-) centers disappear in the spectra of diamond single crystals, and a quintet signal with g = 4.00 is detected at the position of the signal from multivacancies. Analysis of the shape and position of the quintet' lines showed that this ESR signal is due to the pairs of nitrogen substitution centers in diamond, separated from each other by distances not exceeding 0.7 nm, between which a strong exchange interaction takes place. A comparison of the experimental data and the simulation results allows determining the spin-Hamiltonian parameters of the exchange-coupled pairs of paramagnetic impurity nitrogen atoms.

Exchange interactions and magnetocaloric effects of the Heusler alloys Ni-Mn-In-R (R = Fe, Co)

NASA Astrophysics Data System (ADS)

Li, Yan-Ru; Su, Hui-Ling; Sun, Ji-Bing; Li, Ying

2018-05-01

The magnetic interactions and magnetocaloric effects in Ni2Mn1.4In0.6‑xRx (x = 0-0.2) (R = Fe, Co) Heusler alloys are investigated by the first-principles and Monte Carlo method. The ab initio calculations provide a basic understanding of the competition of ferromagnetic and antiferromagnetic interactions due to the chemical disorder of the alloy compositions. The thermodynamic properties including magnetization, specific heat and magnetic entropy change are calculated by the finite-temperature Monte Carlo simulations using the exchange couplings and magnetic moments from ab initio calculation as input parameters. The results show that the Fe or Co doping in Ni2Mn1.4In0.6 leads to an increase of magnetic moment and magnetic entropy change but a decrease of magnetic transition temperature with the increase in the Fe or Co contents. This indicates that the transition temperature and magnetocaloric properties of Ni2Mn1.4In0.6 alloy can be tuned by substituting In atom by Fe or Co with different contents.

The modeling of a standalone solid-oxide fuel cell auxiliary power unit

NASA Astrophysics Data System (ADS)

Lu, N.; Li, Q.; Sun, X.; Khaleel, M. A.

In this research, a Simulink model of a standalone vehicular solid-oxide fuel cell (SOFC) auxiliary power unit (APU) is developed. The SOFC APU model consists of three major components: a controller model; a power electronics system model; and an SOFC plant model, including an SOFC stack module, two heat exchanger modules, and a combustor module. This paper discusses the development of the nonlinear dynamic models for the SOFC stacks, the heat exchangers and the combustors. When coupling with a controller model and a power electronic circuit model, the developed SOFC plant model is able to model the thermal dynamics and the electrochemical dynamics inside the SOFC APU components, as well as the transient responses to the electric loading changes. It has been shown that having such a model for the SOFC APU will help design engineers to adjust design parameters to optimize the performance. The modeling results of the SOFC APU heat-up stage and the output voltage response to a sudden load change are presented in this paper. The fuel flow regulation based on fuel utilization is also briefly discussed.

Magnetoresistive detection of strongly pinned uncompensated magnetization in antiferromagnetic FeMn

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

Lapa, Pavel N.; Roshchin, Igor V.; Ding, Junjia

2017-01-17

Here we observed and studied pinned uncompensated magnetization in an antiferromagnet using magnetoresistance measurements. For this, we developed antiferromagnet-ferromagnet spin valves (AFSVs) that consist of an antiferromagnetic layer and a ferromagnetic one, separated by a nonmagnetic conducting spacer. In an AFSV, the uncompensated magnetization in the antiferromagnet affects scattering of spin-polarized electrons giving rise to giant magnetoresitance (GMR). By measuring angular dependence of AFSVs' resistance, we detected pinned uncompensated magnetization responsible for the exchange bias effect in an antiferromagnet- only exchange bias system Cu/FeMn/Cu. The fact that GMR measured in this system persists up to 110 kOe indicates that themore » scattering occurs on strongly pinned uncompensated magnetic moments in FeMn. This strong pinning can be explained if this pinned uncompensated magnetization is a thermodynamically stable state and coupled to the antiferromagnetic order parameter. Finally, using the AFSV technique, we confirmed that the two interfaces between FeMn and Cu are magnetically different: The uncompensated magnetization is pinned only at the interface with the bottom Cu layer.« less

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

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

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

2016-02-14

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

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

NASA Astrophysics Data System (ADS)

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

2009-04-01

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

The Effect of Interface Texture on Exchange Biasing in Ni(80)Fe(20)/Ir(20)Mn(80) System.

PubMed

Chen, Yuan-Tsung

2009-01-01

Exchange-biasing phenomenon can induce an evident unidirectional hysteresis loop shift by spin coupling effect in the ferromagnetic (FM)/antiferromagnetic (AFM) interface which can be applied in magnetoresistance random access memory (MRAM) and recording-head applications. However, magnetic properties are the most important to AFM texturing. In this work, top-configuration exchange-biasing NiFe/IrMn(x A) systems have been investigated with three different conditions. From the high-resolution cross-sectional transmission electron microscopy (HR X-TEM) and X-ray diffraction results, we conclude that the IrMn (111) texture plays an important role in exchange-biasing field (H(ex)) and interfacial exchange energy (J(k)). H(ex) and J(k) tend to saturate when the IrMn thickness increases. Moreover, the coercivity (H(c)) dependence on IrMn thickness is explained based on the coupling or decoupling effect between the spins of the NiFe and IrMn layers near the NiFe/IrMn interface. In this work, the optimal values for H(ex) and J(k) are 115 Oe and 0.062 erg/cm(2), respectively.

Nongeminate Radiative Recombination of Free Charges in Cation-Exchanged PbS Quantum Dot Films

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

Marshall, Ashley R.; Beard, Matthew C.; Johnson, Justin C.

2016-06-01

Using photoluminescence (PL) spectroscopy we explore the radiative recombination pathways in PbS quantum dots (QDs) synthesized by two methods. We compare conventionally synthesized PbS from a PbO precursor to PbS synthesized using cation-exchange from CdS QDs. We show that strongly coupled films of PbS QDs from the cation-exchange luminesce with significant efficiency at room temperature. This is in stark contrast to conventional PbS QDs, which have exceedingly weak room temperature emission. Moreover, the power dependence of the emission is quadratic, indicating bimolecular radiative recombination that is reasonably competitive with trap-assisted recombination, a feature previously unreported in coupled PbS QD films.more » We interpret these results in terms of a greatly reduced defect concentration for cation-exchanged QDs that mitigates the influence of trap-assisted recombination. Cation-exchanged QDs have recently been employed in highly efficient and air-stable lead chalcogenide QD devices, and the reduced number of trap states inferred here may lead to improved current collection and higher open circuit voltage.« less

Nongeminate radiative recombination of free charges in cation-exchanged PbS quantum dot films

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

Marshall, Ashley R.; Beard, Matthew C.; Johnson, Justin C.

2016-06-01

Using photoluminescence (PL) spectroscopy we explore the radiative recombination pathways in PbS quantum dots (QDs) synthesized by two methods. We compare conventionally synthesized PbS from a PbO precursor to PbS synthesized using cation-exchange from CdS QDs. We show that strongly coupled films of PbS QDs from the cation-exchange luminesce with significant efficiency at room temperature. This is in stark contrast to conventional PbS QDs, which have exceedingly weak room temperature emission. Moreover, the power dependence of the emission is quadratic, indicating bimolecular radiative recombination that is reasonably competitive with trap-assisted recombination, a feature previously unreported in coupled PbS QD films.more » We interpret these results in terms of a greatly reduced defect concentration for cation-exchanged QDs that mitigates the influence of trap-assisted recombination. Cation-exchanged QDs have recently been employed in highly efficient and air-stable lead chalcogenide QD devices, and the reduced number of trap states inferred here may lead to improved current collection and higher open circuit voltage.« less

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

PubMed

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

2003-06-04

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

Control of magnetic direction in multi-layer ferromagnetic devices by bias voltage

DOEpatents

You, Chun-Yeol; Bader, Samuel D.

2001-01-01

A system for controlling the direction of magnetization of materials comprising a ferromagnetic device with first and second ferromagnetic layers. The ferromagnetic layers are disposed such that they combine to form an interlayer with exchange coupling. An insulating layer and a spacer layer are located between the first and second ferromagnetic layers. A direct bias voltage is applied to the interlayer exchange coupling, causing the direction of magnetization of the second ferromagnetic layer to change. This change of magnetization direction occurs in the absence of any applied external magnetic field.

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

NASA Technical Reports Server (NTRS)

Ratliff, A. W.

1979-01-01

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

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

PubMed

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

2014-10-28

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.

Voltage control of ferromagnetic resonance

NASA Astrophysics Data System (ADS)

Zhou, Ziyao; Peng, Bin; Zhu, Mingmin; Liu, Ming

2016-05-01

Voltage control of magnetism in multiferroics, where the ferromagnetism and ferroelectricity are simultaneously exhibiting, is of great importance to achieve compact, fast and energy efficient voltage controllable magnetic/microwave devices. Particularly, these devices are widely used in radar, aircraft, cell phones and satellites, where volume, response time and energy consumption is critical. Researchers realized electric field tuning of magnetic properties like magnetization, magnetic anisotropy and permeability in varied multiferroic heterostructures such as bulk, thin films and nanostructure by different magnetoelectric (ME) coupling mechanism: strain/stress, interfacial charge, spin-electromagnetic (EM) coupling and exchange coupling, etc. In this review, we focus on voltage control of ferromagnetic resonance (FMR) in multiferroics. ME coupling-induced FMR change is critical in microwave devices, where the electric field tuning of magnetic effective anisotropic field determines the tunability of the performance of microwave devices. Experimentally, FMR measurement technique is also an important method to determine the small effective magnetic field change in small amount of magnetic material precisely due to its high sensitivity and to reveal the deep science of multiferroics, especially, voltage control of magnetism in novel mechanisms like interfacial charge, spin-EM coupling and exchange coupling.

Marital Construction of Family Power among Male-out-Migrant Couples in a Chinese Village: A Relation-Oriented Exchange Model

ERIC Educational Resources Information Center

Zuo, Jiping

2008-01-01

This study examines marital construction of family power among male-out-migrant couples in a Chinese village in Guangxi Province. In-depth interviews show that male-out-migrant couples prefer joint decision making. When couples are in disputes, power tends to go to the ones who shoulder greater household-based responsibilities; in this case, they…

Thermal analysis of a reactive generalized Couette flow of power law fluids between concentric cylindrical pipes

NASA Astrophysics Data System (ADS)

Makinde, O. D.

2014-12-01

In this paper, the steady generalized axial Couette flow of Ostwald-de Waele power law reactive fluids between concentric cylindrical pipes is investigated. It is assumed that the outer cylinder is stationary and exchanges heat with the ambient surrounding following Newton's law of cooling, while the inner cylinder with isothermal surface is set in motion in the axial direction. The model nonlinear differential equations for the momentum and energy balance are obtained and tackled numerically using the shooting method coupled with the Runge-Kutta-Fehlberg integration technique. The effects of various embedded thermophysical parameters on the velocity and temperature fields including skin friction, Nusselt number and thermal criticality conditions are presented graphically and discussed quantitatively.

Superconducting Qubits as Mechanical Quantum Engines

NASA Astrophysics Data System (ADS)

Sachtleben, Kewin; Mazon, Kahio T.; Rego, Luis G. C.

2017-09-01

We propose the equivalence of superconducting qubits with a pistonlike mechanical quantum engine. The work reports a study on the nature of the nonequilibrium work exchanged with the quantum-nonadiabatic working medium, which is modeled as a multilevel coupled quantum well system subject to an external control parameter. The quantum dynamics is solved for arbitrary control protocols. It is shown that the work output has two components: one that depends instantaneously on the level populations and another that is due to the quantum coherences built in the system. The nonadiabatic coherent dynamics of the quantum engine gives rise to a resistance (friction) force that decreases the work output. We consider the functional equivalence of such a device and a rf-SQUID flux qubit.

Bi-layer graphene structure with non-equivalent planes: Magnetic properties study

NASA Astrophysics Data System (ADS)

Mhirech, A.; Aouini, S.; Alaoui-Ismaili, A.; Bahmad, L.

2018-05-01

In this paper, we study the magnetic properties of a ferromagnetic bi-layer graphene structure with non-equivalent planes. The geometry of the studied system is formed by two layers (A) and (B) consisting of the spins σ = 1 / 2 and S = 1 . For this purpose, the influence of the coupling exchange interactions, the external magnetic and the crystal fields are investigated and presented as well as the ground state phase diagrams. The Monte Carlo simulations have been used to examine the behavior of the partial and the total magnetizations as a function of the system parameters. These effects on the compensation and critical temperatures behavior are also presented in different phase diagrams, for the studied system.

Modelling charge transfer reactions with the frozen density embedding formalism

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

Pavanello, Michele; Neugebauer, Johannes

2011-12-21

The frozen density embedding (FDE) subsystem formulation of density-functional theory is a useful tool for studying charge transfer reactions. In this work charge-localized, diabatic states are generated directly with FDE and used to calculate electronic couplings of hole transfer reactions in two {pi}-stacked nucleobase dimers of B-DNA: 5{sup '}-GG-3{sup '} and 5{sup '}-GT-3{sup '}. The calculations rely on two assumptions: the two-state model, and a small differential overlap between donor and acceptor subsystem densities. The resulting electronic couplings agree well with benchmark values for those exchange-correlation functionals that contain a high percentage of exact exchange. Instead, when semilocal GGA functionalsmore » are used the electronic couplings are grossly overestimated.« less

Current induced domain wall motion in antiferromagnetically coupled (Co70Fe30/Pd) multilayer nanowires

NASA Astrophysics Data System (ADS)

Meng, Zhaoliang; He, Shikun; Huang, Lisen; Qiu, Jinjun; Zhou, Tiejun; Panagopoulos, Christos; Han, Guchang; Teo, Kie-Leong

2016-10-01

We investigate the current induced domain wall (DW) motion in the ultrathin CoFe/Pd multilayer based synthetically antiferromagnetic (SAF) structure nanowires by anomalous Hall effect measurement. The threshold current density (Jth) for the DW displacement decreases and the DW velocity (v) increases accordingly with the exchange coupling Jex between the top and bottom ferromagnetic CoFe/Pd multilayers. The lowest Jth = 9.3 × 1010 A/m2 and a maximum v = 150 m/s with J = 1.5 × 1012 A/m2 are achieved due to the exchange coupling torque (ECT) generated in the SAF structure. The strength of ECT is dependent on both of Jex and the strong spin-orbit torque mainly generated by Ta layer.

Directional Carrier Transfer in Strongly Coupled Binary Nanocrystal Superlattice Films Formed by Assembly and in Situ Ligand Exchange at a Liquid–Air Interface

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

Wu, Yaoting; Li, Siming; Gogotsi, Natalie

Two species of monodisperse nanocrystals (NCs) can self-assemble into a variety of complex 2D and 3D periodic structures, or binary NC superlattice (BNSL) films, based on the relative number and size of the NCs. BNSL films offer great promise for both fundamental scientific studies and optoelectronic applications; however, the utility of as-assembled structures has been limited by the insulating ligands that originate from the synthesis of NCs. Here we report the application of an in situ ligand exchange strategy at a liquid–air interface to replace the long synthesis ligands with short ligands while preserving the long-range order of BNSL films.more » This approach is demonstrated for BNSL structures consisting of PbSe NCs of different size combinations and ligands of interest for photovoltaic devices, infrared detectors, and light-emitting diodes. To confirm enhanced coupling introduced by ligand exchange, we show ultrafast (~1 ps) directional carrier transfer across the type-I heterojunction formed by NCs of different sizes within ligand-exchanged BNSL films. In conclusion, this approach shows the potential promise of functional BNSL films, where the local and long-range energy landscape and electronic coupling can be adjusted by tuning NC composition, size, and interparticle spacing.« less

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

Implementing quantum gates through scattering between a static and a flying qubit

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

Cordourier-Maruri, G.; Coss, R. de; Ciccarello, F.

2010-11-15

We investigate whether a two-qubit quantum gate can be implemented in a scattering process involving a flying and a static qubit. To this end, we focus on a paradigmatic setup made out of a mobile particle and a quantum impurity, whose respective spin degrees of freedom couple to each other during a one-dimensional scattering process. Once a condition for the occurrence of quantum gates is derived in terms of spin-dependent transmission coefficients, we show that this can be actually fulfilled through the insertion of an additional narrow potential barrier. An interesting observation is that under resonance conditions this procedure enablesmore » a gate only for isotropic Heisenberg (exchange) interactions and fails for an XY interaction. We show the existence of parameter regimes for which gates able to establish a maximum amount of entanglement can be implemented. The gates are found to be robust to variations of the optimal parameters.« less

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

Garcia, Andres

Transport and reaction in zeolites and other porous materials, such as mesoporous silica particles, has been a focus of interest in recent years. This is in part due to the possibility of anomalous transport effects (e.g. single-file diffusion) and its impact in the reaction yield in catalytic processes. Computational simulations are often used to study these complex nonequilibrium systems. Computer simulations using Molecular Dynamics (MD) techniques are prohibitive, so instead coarse grained one-dimensional models with the aid of Kinetic Monte Carlo (KMC) simulations are used. Both techniques can be computationally expensive, both time and resource wise. These coarse-grained systems canmore » be exactly described by a set of coupled stochastic master equations, that describe the reaction-diffusion kinetics of the system. The equations can be written exactly, however, coupling between the equations and terms within the equations make it impossible to solve them exactly; approximations must be made. One of the most common methods to obtain approximate solutions is to use Mean Field (MF) theory. MF treatments yield reasonable results at high ratios of reaction rate k to hop rate h of the particles, but fail completely at low k=h due to the over-estimation of fluxes of particles within the pore. We develop a method to estimate fluxes and intrapore diffusivity in simple one- dimensional reaction-diffusion models at high and low k=h, where the pores are coupled to an equilibrated three-dimensional fluid. We thus successfully describe analytically these simple reaction-diffusion one-dimensional systems. Extensions to models considering behavior with long range steric interactions and wider pores require determination of multiple boundary conditions. We give a prescription to estimate the required parameters for these simulations. For one dimensional systems, if single-file diffusion is relaxed, additional parameters to describe particle exchange have to be introduced. We use Langevin Molecular Dynamics (MD) simulations to assess these parameters.« less

Device for cooling and humidifying reformate

DOEpatents

Zhao, Jian Lian; Northrop, William F.

2008-04-08

Devices for cooling and humidifying a reformate stream from a reforming reactor as well as related methods, modules and systems includes a heat exchanger and a sprayer. The heat exchanger has an inlet, an outlet, and a conduit between the inlet and the outlet. The heat exchanger is adapted to allow a flow of a first fluid (e.g. water) inside the conduit and to establish a heat exchange relationship between the first fluid and a second fluid (e.g. reformate from a reforming reactor) flowing outside the conduit. The sprayer is coupled to the outlet of the heat exchanger for spraying the first fluid exiting the heat exchanger into the second fluid.

Coping with effects of high dissolved salt samples on the inductively coupled plasma spectrometer

Treesearch

Jane E. Hislop; James W. Hornbeck; James W. Hornbeck

2002-01-01

Research on acidic forest soils typically uses unbuffered salt solutions as extractants for exchangeable cations. Our lab uses 1 M NH4C1 extractant for exchangeable cations (Ca, K, Mg, and Na) and 1 M KC1 for exchangeable aluminum. The resulting high dissolved salt solutions presented chronic analytical problems on flame atomic absorption spectrophotometer (AAS) and...

Heat exchanger selection and design analyses for metal hydride heat pump systems

DOE PAGES

Mazzucco, Andrea; Voskuilen, Tyler G.; Waters, Essene L.; ...

2016-01-01

This paper presents a design analysis for the development of highly efficient heat exchangers within stationary metal hydride heat pumps. The design constraints and selected performance criteria are applied to three representative heat exchangers. The proposed thermal model can be applied to select the most efficient heat exchanger design and provides outcomes generally valid in a pre-design stage. Heat transfer effectiveness is the principal performance parameter guiding the selection analysis, the results of which appear to be mildly (up to 13%) affected by the specific Nusselt correlation used. The thermo-physical properties of the heat transfer medium and geometrical parameters aremore » varied in the sensitivity analysis, suggesting that the length of independent tubes is the physical parameter that influences the performance of the heat exchangers the most. The practical operative regions for each heat exchanger are identified by finding the conditions over which the heat removal from the solid bed enables a complete and continuous hydriding reaction. The most efficient solution is a design example that achieves the target effectiveness of 95%.« less

Numerical and Experimental Study of an Ambient Air Vaporizer Coupled with a Compact Heat Exchanger

NASA Astrophysics Data System (ADS)

Kimura, Randon

The University of Washington was tasked with designing a "21st century engine" that will make use of the thermal energy available in cryogenic gasses due to their coldness. There are currently large quantities of cryogenic gases stored throughout the U.S. at industrial facilities whereupon the regasification process, the potential for the fluid to do work is wasted. The engine proposed by the University of Washington will try to capture some of that wasted energy. One technical challenge that must be overcome during the regasification process is providing frost free operation. This thesis presents the numerical analysis and experimental testing of a passive heat exchange system that uses ambient vaporizers coupled with compact heat exchangers to provide frost free operation while minimizing pressure drop.

Entangling distant resonant exchange qubits via circuit quantum electrodynamics

NASA Astrophysics Data System (ADS)

Srinivasa, V.; Taylor, J. M.; Tahan, Charles

2016-11-01

We investigate a hybrid quantum system consisting of spatially separated resonant exchange qubits, defined in three-electron semiconductor triple quantum dots, that are coupled via a superconducting transmission line resonator. Drawing on methods from circuit quantum electrodynamics and Hartmann-Hahn double resonance techniques, we analyze three specific approaches for implementing resonator-mediated two-qubit entangling gates in both dispersive and resonant regimes of interaction. We calculate entangling gate fidelities as well as the rate of relaxation via phonons for resonant exchange qubits in silicon triple dots and show that such an implementation is particularly well suited to achieving the strong coupling regime. Our approach combines the favorable coherence properties of encoded spin qubits in silicon with the rapid and robust long-range entanglement provided by circuit QED systems.

Coupled hydraulic and photosynthetic feedbacks on forest transpiration throughout the growing season

NASA Astrophysics Data System (ADS)

Mackay, D. S.; Ewers, B. E.

2007-12-01

Ecosystem models account for vegetative controls on water fluxes using environmental drivers and hydraulic and/or biochemical limits on canopy stomatal conductance (Gs), variations in space and time of leaf area index (L), and species or biome specific parameters. However, some parameters, such as maximum stomatal conductance or its reference proxy at vapor pressure deficit of 1 kPa (Gsref), may not be strictly time-independent suggesting as yet undefined mechanisms in the models. We developed a model of coupled canopy water and carbon exchange, which allowed us to examine photosynthetic and hydraulic feedbacks on Gsref spanning the whole growing season for several dominant tree species in wetland and upland positions that collectively account for most a 1600 square km region centered on the WLEF AmeriFlux tower in Wisconsin, USA. The model assimilated half-hourly sap flux and micrometeorological data to quantify and explain temporal variations in Gsref for trembling aspen, sugar maple, and red pine in upland sites, and speckled alder and white cedar in wetland sites. Results show (1) phenological effects on photosynthetic activity with feedback on Gsref in all species, and (2) lags of up to two months between maximum per unit leaf area photosynthetic rates for conifer versus deciduous species. These results show that for given environmental conditions canopy transpiration depends on both L and timing of biochemical activation, both of which have implications for regional ecosystem water cycling.

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

PubMed

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

2015-11-13

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

Uncertainties in simulating river/groundwater exchanges over the Upper Rhine Graben hydrosystem

NASA Astrophysics Data System (ADS)

Vergnes, Jean-Pierre; Habets, Florence

2014-05-01

The Upper Rhine alluvial aquifer is an important transboundary water resource which is particularly vulnerable to pollution from the rivers due to anthropogenic activities. A realistic simulation of the groundwater-river exchanges is therefore of crucial importance for an effective management of water resources. Characterization of these fluxes in term of quantity and spatio-temporal variability depends on choices made to represent the river water stage in the model as well as on the hydrogeological parameters. Recently, a coupled surface-subsurface model has been applied to the whole aquifer basin (Thierion et al., 2012). The present study aims at improving the estimation of the river/groundwater exchange, and thus, of the hydrodynamic of the alluvial aquifer, and at getting an idea of the associated uncertainty by performing a set of simulations that best take advantage of the different kinds of observed data. The general modeling strategy is based on the Eau-Dyssée modeling platform which couples existing specialized models to address water resources quantity and quality in small to regional scale river basins. In this study, Eau-Dyssée includes the ISBA surface scheme that estimates the water balance, the RAPID river routing model and the SAM hydrogeological model. In addition, the QtoZ module (Saleh et al., 2011) is used to calculate the river stage from simulated river discharges, which is then used to calculate the exchanges between aquifer units and river, according to three different approaches that are compared: a control experiment with constant river water stage, a rating curves approach derived from observed river discharges and river stages, and the Manning's formula, for which Manning's parameters are defined according to geomorphological parameterizations and topographic data based on Digital Elevation Model (DEM). Supplementary sensitivity tests are also performed by using different hydrogeological parameter datasets (porosity and transmissivity). Two sources of DEM were used for this part. Additionally, sensitivity to the time step of the estimation (daily versus monthly) was studied. The evaluation is made against observed water levels and river discharges collected both from the french and german riversides of the alluvial plain. A heavy network of water table depth observations is also available to evaluate the simulated piezometric heads. Preliminary results show that the primary source of errors when simulating river stage - and hence groundwater-river interactions - is the uncertainties associated with the topographic data used to define the riverbed elevation. It confirms the need to access to more accurate DEM for estimating riverbed elevation and studying groundwater-river interactions, at least at regional scale. References Saleh, F., Flipo, N., Habets, F., Ducharne, A., Oudin, L., Viennot, P., Ledoux, E. Modeling the impact of in-stream water level fluctuations on stream-aquifer interactions at the regional scale (2011)Journal of Hydrology, 400 (3-4) pp 490-500 Thierion C., Longuevergne L., Habets F. Ledoux E., Ackerer P., Majdalani S., Leblois E., Lecluse S., Martin E, Queguiner S., Viennot P., Assessing the water balance of the Upper Rhine Graben hydrosystem, Journal of Hydrology 424-425 , pp. 68-83

Three-dimensional Features of the Outer Heliosphere Due to Coupling between the Interstellar and Heliospheric Magnetic Field. V. The Bow Wave, Heliospheric Boundary Layer, Instabilities, and Magnetic Reconnection

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

Pogorelov, N. V.; Heerikhuisen, J.; Roytershteyn, V.

The heliosphere is formed due to interaction between the solar wind (SW) and local interstellar medium (LISM). The shape and position of the heliospheric boundary, the heliopause, in space depend on the parameters of interacting plasma flows. The interplay between the asymmetrizing effect of the interstellar magnetic field and charge exchange between ions and neutral atoms plays an important role in the SW–LISM interaction. By performing three-dimensional, MHD plasma/kinetic neutral atom simulations, we determine the width of the outer heliosheath—the LISM plasma region affected by the presence of the heliosphere—and analyze quantitatively the distributions in front of the heliopause. Itmore » is shown that charge exchange modifies the LISM plasma to such extent that the contribution of a shock transition to the total variation of plasma parameters becomes small even if the LISM velocity exceeds the fast magnetosonic speed in the unperturbed medium. By performing adaptive mesh refinement simulations, we show that a distinct boundary layer of decreased plasma density and enhanced magnetic field should be observed on the interstellar side of the heliopause. We show that this behavior is in agreement with the plasma oscillations of increasing frequency observed by the plasma wave instrument onboard Voyager 1. We also demonstrate that Voyager observations in the inner heliosheath between the heliospheric termination shock and the heliopause are consistent with dissipation of the heliospheric magnetic field. The choice of LISM parameters in this analysis is based on the simulations that fit observations of energetic neutral atoms performed by Interstellar Boundary Explorer .« less

Processes of Ammonia Air-Surface Exchange in a Fertilized Zea Mays Canopy

EPA Science Inventory

Recent incorporation of coupled soil biogeochemical and bi-directional NH3 air-surface exchange algorithms into regional air quality models holds promise for further reducing uncertainty in estimates of NH3 emissions from fertilized soils. While this advancement represents a sig...

Thermal control system. [removing waste heat from industrial process spacecraft

NASA Technical Reports Server (NTRS)

Hewitt, D. R. (Inventor)

1983-01-01

The temperature of an exothermic process plant carried aboard an Earth orbiting spacecraft is regulated using a number of curved radiator panels accurately positioned in a circular arrangement to form an open receptacle. A module containing the process is insertable into the receptacle. Heat exchangers having broad exterior surfaces extending axially above the circumference of the module fit within arcuate spacings between adjacent radiator panels. Banks of variable conductance heat pipes partially embedded within and thermally coupled to the radiator panels extend across the spacings and are thermally coupled to broad exterior surfaces of the heat exchangers by flanges. Temperature sensors monitor the temperature of process fluid flowing from the module through the heat exchanges. Thermal conduction between the heat exchangers and the radiator panels is regulated by heating a control fluid within the heat pipes to vary the effective thermal length of the heat pipes in inverse proportion to changes in the temperature of the process fluid.

Potential for noninvasive assessment of lung inhomogeneity using highly precise, highly time-resolved measurements of gas exchange

PubMed Central

Mountain, James E.; Santer, Peter; O’Neill, David P.; Smith, Nicholas M. J.; Ciaffoni, Luca; Couper, John H.; Ritchie, Grant A. D.; Hancock, Gus; Whiteley, Jonathan P.

2018-01-01

Inhomogeneity in the lung impairs gas exchange and can be an early marker of lung disease. We hypothesized that highly precise measurements of gas exchange contain sufficient information to quantify many aspects of the inhomogeneity noninvasively. Our aim was to explore whether one parameterization of lung inhomogeneity could both fit such data and provide reliable parameter estimates. A mathematical model of gas exchange in an inhomogeneous lung was developed, containing inhomogeneity parameters for compliance, vascular conductance, and dead space, all relative to lung volume. Inputs were respiratory flow, cardiac output, and the inspiratory and pulmonary arterial gas compositions. Outputs were expiratory and pulmonary venous gas compositions. All values were specified every 10 ms. Some parameters were set to physiologically plausible values. To estimate the remaining unknown parameters and inputs, the model was embedded within a nonlinear estimation routine to minimize the deviations between model and data for CO2, O2, and N2 flows during expiration. Three groups, each of six individuals, were studied: young (20–30 yr); old (70–80 yr); and patients with mild to moderate chronic obstructive pulmonary disease (COPD). Each participant undertook a 15-min measurement protocol six times. For all parameters reflecting inhomogeneity, highly significant differences were found between the three participant groups (P < 0.001, ANOVA). Intraclass correlation coefficients were 0.96, 0.99, and 0.94 for the parameters reflecting inhomogeneity in deadspace, compliance, and vascular conductance, respectively. We conclude that, for the particular participants selected, highly repeatable estimates for parameters reflecting inhomogeneity could be obtained from noninvasive measurements of respiratory gas exchange. NEW & NOTEWORTHY This study describes a new method, based on highly precise measures of gas exchange, that quantifies three distributions that are intrinsic to the lung. These distributions represent three fundamentally different types of inhomogeneity that together give rise to ventilation-perfusion mismatch and result in impaired gas exchange. The measurement technique has potentially broad clinical applicability because it is simple for both patient and operator, it does not involve ionizing radiation, and it is completely noninvasive. PMID:29074714

Solving coupled groundwater flow systems using a Jacobian Free Newton Krylov method

NASA Astrophysics Data System (ADS)

Mehl, S.

2012-12-01

Jacobian Free Newton Kyrlov (JFNK) methods can have several advantages for simulating coupled groundwater flow processes versus conventional methods. Conventional methods are defined here as those based on an iterative coupling (rather than a direct coupling) and/or that use Picard iteration rather than Newton iteration. In an iterative coupling, the systems are solved separately, coupling information is updated and exchanged between the systems, and the systems are re-solved, etc., until convergence is achieved. Trusted simulators, such as Modflow, are based on these conventional methods of coupling and work well in many cases. An advantage of the JFNK method is that it only requires calculation of the residual vector of the system of equations and thus can make use of existing simulators regardless of how the equations are formulated. This opens the possibility of coupling different process models via augmentation of a residual vector by each separate process, which often requires substantially fewer changes to the existing source code than if the processes were directly coupled. However, appropriate perturbation sizes need to be determined for accurate approximations of the Frechet derivative, which is not always straightforward. Furthermore, preconditioning is necessary for reasonable convergence of the linear solution required at each Kyrlov iteration. Existing preconditioners can be used and applied separately to each process which maximizes use of existing code and robust preconditioners. In this work, iteratively coupled parent-child local grid refinement models of groundwater flow and groundwater flow models with nonlinear exchanges to streams are used to demonstrate the utility of the JFNK approach for Modflow models. Use of incomplete Cholesky preconditioners with various levels of fill are examined on a suite of nonlinear and linear models to analyze the effect of the preconditioner. Comparisons of convergence and computer simulation time are made using conventional iteratively coupled methods and those based on Picard iteration to those formulated with JFNK to gain insights on the types of nonlinearities and system features that make one approach advantageous. Results indicate that nonlinearities associated with stream/aquifer exchanges are more problematic than those resulting from unconfined flow.

UNO DMRG CASCI calculations of effective exchange integrals for m-phenylene-bis-methylene spin clusters

NASA Astrophysics Data System (ADS)

Kawakami, Takashi; Sano, Shinsuke; Saito, Toru; Sharma, Sandeep; Shoji, Mitsuo; Yamada, Satoru; Takano, Yu; Yamanaka, Shusuke; Okumura, Mitsutaka; Nakajima, Takahito; Yamaguchi, Kizashi

2017-09-01

Theoretical examinations of the ferromagnetic coupling in the m-phenylene-bis-methylene molecule and its oligomer were carried out. These systems are good candidates for exchange-coupled systems to investigate strong electronic correlations. We studied effective exchange integrals (J), which indicated magnetic coupling between interacting spins in these species. First, theoretical calculations based on a broken-symmetry single-reference procedure, i.e. the UHF, UMP2, UMP4, UCCSD(T) and UB3LYP methods, were carried out with a GAUSSIAN program code under an SR wave function. From these results, the J value by the UHF method was largely positive because of the strong ferromagnetic spin polarisation effect. The J value by the UCCSD(T) and UB3LYP methods improved an overestimation problem by correcting the dynamical electronic correlation. Next, magnetic coupling among these spins was studied using the CAS-based method of the symmetry-adapted multireference methods procedure. Thus, the UNO DMRG CASCI (UNO, unrestricted natural orbital; DMRG, density matrix renormalised group; CASCI, complete active space configuration interaction) method was mainly employed with a combination of ORCA and BLOCK program codes. DMRG CASCI calculations in valence electron counting, which included all orbitals to full valence CI, provided the most reliable result, and support the UB3LYP method for extended systems.

Highly anisotropic exchange interactions in a trigonal bipyramidal cyanide-bridged Ni(II)3Os(III)2 cluster.

PubMed

Palii, Andrei V; Reu, Oleg S; Ostrovsky, Sergei M; Klokishner, Sophia I; Tsukerblat, Boris S; Hilfiger, Matthew; Shatruk, Michael; Prosvirin, Andrey; Dunbar, Kim R

2009-06-25

This article is a part of our efforts to control the magnetic anisotropy in cyanide-based exchange-coupled systems with the eventual goal to obtain single-molecule magnets with higher blocking temperatures. We give the theoretical interpretation of the magnetic properties of the new pentanuclear complex {[Ni(II)(tmphen)(2)](3)[Os(III)(CN)(6)](2)} x 6 CH(3)CN (Ni(II)(3)Os(III)(2) cluster). Because the system contains the heavy Os(III) ions, spin-orbit coupling considerably exceeds the contributions from the low-symmetry crystal field and exchange coupling. The magnetic properties of the Ni(II)(3)Os(III)(2) cluster are described in the framework of a highly anisotropic pseudo-spin Hamiltonian that corresponds to the limit of strong spin-orbital coupling and takes into account the complex molecular structure. The model provides a good fit to the experimental data and allows the conclusion that the trigonal axis of the bipyramidal Ni(II)(3)Os(III)(2) cluster is a hard axis of magnetization. This explains the fact that in contrast with the isostructural trigonal bipyramidal Mn(III)(2)Mn(II)(3) cluster, the Ni(II)(3)Os(III)(2) system does not exhibit the single-molecule magnetic behavior.

Fully vs. Sequentially Coupled Loads Analysis of Offshore Wind Turbines

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

Damiani, Rick; Wendt, Fabian; Musial, Walter

The design and analysis methods for offshore wind turbines must consider the aerodynamic and hydrodynamic loads and response of the entire system (turbine, tower, substructure, and foundation) coupled to the turbine control system dynamics. Whereas a fully coupled (turbine and support structure) modeling approach is more rigorous, intellectual property concerns can preclude this approach. In fact, turbine control system algorithms and turbine properties are strictly guarded and often not shared. In many cases, a partially coupled analysis using separate tools and an exchange of reduced sets of data via sequential coupling may be necessary. In the sequentially coupled approach, themore » turbine and substructure designers will independently determine and exchange an abridged model of their respective subsystems to be used in their partners' dynamic simulations. Although the ability to achieve design optimization is sacrificed to some degree with a sequentially coupled analysis method, the central question here is whether this approach can deliver the required safety and how the differences in the results from the fully coupled method could affect the design. This work summarizes the scope and preliminary results of a study conducted for the Bureau of Safety and Environmental Enforcement aimed at quantifying differences between these approaches through aero-hydro-servo-elastic simulations of two offshore wind turbines on a monopile and jacket substructure.« less

Variability in benthic exchange rate, depth, and residence time beneath a shallow coastal estuary

NASA Astrophysics Data System (ADS)

Russoniello, C. J.; Michael, H. A.; Heiss, J.

2017-12-01

Hydrodynamically-driven exchange of water between the water column and shallow seabed aquifer, benthic exchange, is a significant and dynamic component of coastal and estuarine fluid budgets, but wave-induced benthic exchange has not been measured in the field. Mixing between surface water and groundwater solutes promotes ecologically important chemical reactions, so quantifying benthic exchange rates, depths, and residence times, constrains estimates of coastal chemical cycling. In this study, we present the first field-based direct measurements of wave-induced exchange and compare it to exchange induced by the other primary drivers of exchange - tides, and currents. We deployed instruments in a shallow estuary to measure benthic exchange and temporal variability over an 11-day period. Differential pressure sensors recorded pressure gradients across the seabed, and up-and down-looking ADCPs recorded currents and pressures from which wave parameters, surface-water currents, and water depth were determined. Wave-induced exchange was calculated directly from 1) differential pressure measurements, and indirectly with an analytical solution based on wave parameters from 2) ADCP and 3) weather station data. Groundwater flow models were used to assess the effects of aquifer properties on benthic exchange depth and residence time. Benthic exchange driven by tidal pumping or current-bedform interaction was calculated from tidal stage variation and from ADCP-measured currents at the bed, respectively. Waves were the primary benthic exchange driver (average = 20.0 cm/d, maximum = 92.3 cm/d) during the measurement period. Benthic exchange due to tides (average = 3.7 cm/d) and current-bedform interaction (average = 6.5x10-2 cm/d) was much lower. Wave-induced exchange calculated from pressure measurements and ADCP-measured wave parameters matched well, but wind-based rates underestimated wave energy and exchange. Groundwater models showed that residence time and depth increased in high-permeability, incompressible aquifers, and exchange rates increased in low-permeability, compressible aquifers. These findings support and extend the utility of existing wave-induced exchange solutions and will help managers assess the importance of benthic exchange on coastal chemical cycling.

Climatic, biological, and land cover controls on the exchange of gas-phase semivolatile chemical pollutants between forest canopies and the atmosphere.

PubMed

Nizzetto, Luca; Perlinger, Judith A

2012-03-06

An ecophysiological model of a structured broadleaved forest canopy was coupled to a chemical fate model of the air-canopy exchange of gaseous semivolatile chemicals to dynamically assess the short-term (hours) and medium term (days to season) air-canopy exchange and the influence of biological, climatic, and land cover drivers on the dynamics of the air-canopy exchange and on the canopy storage for airborne semivolatile pollutants. The chemical fate model accounts for effects of short-term variations in air temperature, wind speed, stomatal opening, and leaf energy balance, all as a function of layer in the canopy. Simulations showed the potential occurrence of intense short/medium term re-emission of pollutants having log K(OA) up to 10.7 from the canopy as a result of environmental forcing. In addition, relatively small interannual variations in seasonally averaged air temperature, canopy biomass, and precipitation can produce relevant changes in the canopy storage capacity for the chemicals. It was estimated that possible climate change related variability in environmental parameters (e.g., an increase of 2 °C in seasonally averaged air temperature in combination with a 10% reduction in canopy biomass due to, e.g., disturbance or acclimatization) may cause a reduction in canopy storage capacity of up to 15-25%, favoring re-emission and potential for long-range atmospheric transport. On the other hand, an increase of 300% in yearly precipitation can increase canopy sequestration by 2-7% for the less hydrophobic compounds.

Vortex jump behavior in coupled nanomagnetic heterostructures

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

Zhang, S.; Petford-Long, A. K.; Heinonen, O.

2014-11-26

The spin configuration and magnetic behavior in patterned nanostructures can be controlled by manipulating the interplay between the competing energy terms. This in turn requires fundamental knowledge of the magnetic interactions at the local nanometer scale. Here in this article, we report on the spin structure and magnetization behavior of patterned discs containing exchange coupled ferromagnetic layers with additional exchange bias to an antiferromagnetic layer. The magnetization reversal was explored by direct local visualization of the domain behavior using in-situ Lorentz transmission electron microscopy, from which quantitative magnetic induction maps were reconstructed. The roles of the main competing energy termsmore » were elucidated and the reversal mechanism was identified as a coupled phenomenon of incoherent rotation in the exchange-biased layer and localized vortex nucleation and discontinuous propagation in the free layer, including an anomalous jump in the trajectory. The observations were supported by micromagnetic simulations and modeled phase shift simulations. In conclusion, the work presented here provides fundamental insights into opportunities for macroscopic control of the energy landscape of magnetic heterostructures for functional applications.« less

Reduction of intergranular exchange coupling and grain size for high Ku CoPt-based granular media: Metal-oxide buffer layer and multiple oxide boundary materials

NASA Astrophysics Data System (ADS)

Tham, Kim Kong; Kushibiki, Ryosuke; Kamada, Tomonari; Hinata, Shintaro; Saito, Shin

2018-05-01

Investigation of magnetic properties and microstructure of granular media with various multiple oxides as the grain boundary material is reported. Saturation magnetization (Ms), uniaxial magnetocrystalline anisotropy (Ku), and magnetic grain diameter (GD) of the granular media show linear correlation with volume weighted average for melting point (Tm) of each oxides (Tmave). Ku of magnetic grains (Kugrain) shows a trade-off relation with GD that it is a big challenge to satisfy both high Kugrain and small GD by only controlling Tmave. To obtain a granular medium with appropriate Kugrain, GD, and low degree of intergranular exchange coupling, the combination of Tmave control of grain boundary material by mixing oxides and employment of a buffer layer are required. Here the degree of intergranular exchange coupling is estimated from the slope of M-H loop at around coercivity (α). By applying this technique, a typical granular medium with Kugrain of 1.0×107 erg/cm3, GD of 5.1 nm, and α of 1.2 is realized.

Room temperature exchange bias in multiferroic BiFeO3 nano- and microcrystals with antiferromagnetic core and two-dimensional diluted antiferromagnetic shell

NASA Astrophysics Data System (ADS)

Zhang, Chuang; Wang, Shou Yu; Liu, Wei Fang; Xu, Xun Ling; Li, Xiu; Zhang, Hong; Gao, Ju; Li, De Jun

2017-05-01

Exchange bias (EB) of multiferroics presents many potential opportunities for magnetic devices. However, instead of using low-temperature field cooling in the hysteresis loop measurement, which usually shows an effective approach to obtain obvious EB phenomenon, there are few room temperature EB. In this article, extensive studies on room temperature EB without field cooling were observed in BiFeO3 nano- and microcrystals. Moreover, with increasing size the hysteresis loops shift from horizontal negative exchange bias (NEB) to positive exchange bias (PEB). In order to explain the tunable EB behaviors with size dependence, a phenomenological qualitative model based on the framework of antiferromagnetic (AFM) core-two-dimensional diluted antiferromagnet in a field (2D-DAFF) shell structure was proposed. The training effect (TE) ascertained the validity of model and the presence of unstable magnetic structure using Binek's model. Experimental results show that the tunable EB effect can be explained by the competition of ferromagnetic (FM) exchange coupling and AFM exchange coupling interaction between AFM core and 2D-DAFF shell. Additionally, the local distortion of lattice fringes was observed in hexagonal-shaped BiFeO3 nanocrystals with well-dispersed behavior. The electrical conduction properties agreed well with the space charge-limited conduction mechanism.

Ionization energies and electron affinities from a random-phase-approximation many-body Green's-function method including exchange interactions

NASA Astrophysics Data System (ADS)

Heßelmann, Andreas

2017-06-01

A many-body Green's-function method employing an infinite order summation of ring and exchange-ring contributions to the self-energy is presented. The individual correlation and relaxation contributions to the quasiparticle energies are calculated using an iterative scheme which utilizes density fitting of the particle-hole, particle-particle and hole-hole densities. It is shown that the ionization energies and electron affinities of this approach agree better with highly accurate coupled-cluster singles and doubles with perturbative triples energy difference results than those obtained with second-order Green's-function approaches. An analysis of the correlation and relaxation terms of the self-energy for the direct- and exchange-random-phase-approximation (RPA) Green's-function methods shows that the inclusion of exchange interactions leads to a reduction of the two contributions in magnitude. These differences, however, strongly cancel each other when summing the individual terms to the quasiparticle energies. Due to this, the direct- and exchange-RPA methods perform similarly for the description of ionization energies (IPs) and electron affinities (EAs). The coupled-cluster reference IPs and EAs, if corrected to the adiabatic energy differences between the neutral and charged molecules, were shown to be in very good agreement with experimental measurements.

CO2 response (ACi) gas exchange, calculated Vcmax & Jmax parameters, Feb2016-May2016, PA-SLZ, PA-PNM: Panama

DOE Data Explorer

Rogers, Alistair [Brookhaven National Lab; Serbin, Shawn [Brookhaven National Lab; Ely, Kim [Brookhaven National Lab; Wu, Jin [BNL; Wolfe, Brett [Smithsonian; Dickman, Turin [Los Alamos National Lab; Collins, Adam [Los Alamos National Lab; Detto, Matteo [Princeton; Grossiord, Charlotte [Los Alamos National Lab; McDowell, Nate [Los Alamos National Lab; Michaletz, Sean

2017-01-01

CO2 response (ACi) gas exchange measured on leaves collected from sunlit canopy trees on a monthly basis from Feb to May 2016 at SLZ and PNM. Dataset includes calculated Vcmax and Jmax parameters. This data was collected as part of the 2016 ENSO campaign. See related datasets (existing and future) for further sample details, leaf water potential, LMA, leaf spectra, other gas exchange and leaf chemistry.

Proceedings of the NITINOL Heat Engine Conference, 26-27 September 1978, Silver Spring, Maryland

DTIC Science & Technology

1978-09-27

allowed us to design, build, and test various engine designs, while exploring advanced concepts with computer modeling of motor dynamics and heat exchange ...exclude the effects of element geometi y and other material parameters which affect the heat exchange rate and kinetics of the SRP. 5-3...is in Rference 8. 13. In the present work we exclude the effects of element geometry and other material parameters which affect the heat exchange

Hyperpolarized Xenon-129 Gas-Exchange Imaging of Lung Microstructure: First Case Studies in Subjects with Obstructive Lung Disease

PubMed Central

Dregely, Isabel; Mugler, John P.; Ruset, Iulian C.; Altes, Talissa A.; Mata, Jaime F.; Miller, G. Wilson; Ketel, Jeffrey; Ketel, Steve; Distelbrink, Jan; Hersman, F.W.; Ruppert, Kai

2011-01-01

Purpose To develop and test a method to non-invasively assess the functional lung microstructure. Materials and Methods The Multiple exchange time Xenon polarization Transfer Contrast technique (MXTC) encodes xenon gas-exchange contrast at multiple delay times permitting two lung-function parameters to be derived: 1) MXTC-F, the long exchange-time depolarization value, which is proportional to the tissue to alveolar-volume ratio and 2) MXTC-S, the square root of the xenon exchange-time constant, which characterizes thickness and composition of alveolar septa. Three healthy volunteers, one asthmatic and two COPD (GOLD stage I and II) subjects were imaged with MXTC MRI. In a subset of subjects, hyperpolarized xenon-129 ADC MRI and CT imaging were also performed. Results The MXTC-S parameter was found to be elevated in subjects with lung disease (p-value = 0.018). In the MXTC-F parameter map it was feasible to identify regional loss of functional tissue in a COPD patient. Further, the MXTC-F map showed excellent regional correlation with CT and ADC (ρ ≥ 0.90) in one COPD subject. Conclusion The functional tissue-density parameter MXTC-F showed regional agreement with other imaging techniques. The newly developed parameter MXTC-S, which characterizes the functional thickness of alveolar septa, has potential as a novel biomarker for regional parenchymal inflammation or thickening. PMID:21509861

Influence of growth conditions on exchange bias of NiMn-based spin valves

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

Wienecke, Anja; Kruppe, Rahel; Rissing, Lutz

2015-05-07

As shown in previous investigations, a correlation between a NiMn-based spin valve's thermal stability and its inherent exchange bias exists, even if the blocking temperature of the antiferromagnet is clearly above the heating temperature and the reason for thermal degradation is mainly diffusion and not the loss of exchange bias. Samples with high exchange bias are thermally more stable than samples with low exchange bias. Those structures promoting a high exchange bias are seemingly the same suppressing thermally induced diffusion processes (A. Wienecke and L. Rissing, “Relationship between thermal stability and layer-stack/structure of NiMn-based GMR systems,” in IEEE Transaction onmore » Magnetic Conference (EMSA 2014)). Many investigations were carried out on the influence of the sputtering parameters as well as the layer thickness on the magnetoresistive effect. The influence of these parameters on the exchange bias and the sample's thermal stability, respectively, was hardly taken into account. The investigation described here concentrates on the last named issue. The focus lies on the influence of the sputtering parameters and layer thickness of the “starting layers” in the stack and the layers forming the (synthetic) antiferromagnet. This paper includes a guideline for the evaluated sputtering conditions and layer thicknesses to realize a high exchange bias and presumably good thermal stability for NiMn-based spin valves with a synthetic antiferromagnet.« less

Fault Diagnosis for the Heat Exchanger of the Aircraft Environmental Control System Based on the Strong Tracking Filter

PubMed Central

Ma, Jian; Lu, Chen; Liu, Hongmei

2015-01-01

The aircraft environmental control system (ECS) is a critical aircraft system, which provides the appropriate environmental conditions to ensure the safe transport of air passengers and equipment. The functionality and reliability of ECS have received increasing attention in recent years. The heat exchanger is a particularly significant component of the ECS, because its failure decreases the system’s efficiency, which can lead to catastrophic consequences. Fault diagnosis of the heat exchanger is necessary to prevent risks. However, two problems hinder the implementation of the heat exchanger fault diagnosis in practice. First, the actual measured parameter of the heat exchanger cannot effectively reflect the fault occurrence, whereas the heat exchanger faults are usually depicted by utilizing the corresponding fault-related state parameters that cannot be measured directly. Second, both the traditional Extended Kalman Filter (EKF) and the EKF-based Double Model Filter have certain disadvantages, such as sensitivity to modeling errors and difficulties in selection of initialization values. To solve the aforementioned problems, this paper presents a fault-related parameter adaptive estimation method based on strong tracking filter (STF) and Modified Bayes classification algorithm for fault detection and failure mode classification of the heat exchanger, respectively. Heat exchanger fault simulation is conducted to generate fault data, through which the proposed methods are validated. The results demonstrate that the proposed methods are capable of providing accurate, stable, and rapid fault diagnosis of the heat exchanger. PMID:25823010

Fault diagnosis for the heat exchanger of the aircraft environmental control system based on the strong tracking filter.

PubMed

Ma, Jian; Lu, Chen; Liu, Hongmei

2015-01-01

The aircraft environmental control system (ECS) is a critical aircraft system, which provides the appropriate environmental conditions to ensure the safe transport of air passengers and equipment. The functionality and reliability of ECS have received increasing attention in recent years. The heat exchanger is a particularly significant component of the ECS, because its failure decreases the system's efficiency, which can lead to catastrophic consequences. Fault diagnosis of the heat exchanger is necessary to prevent risks. However, two problems hinder the implementation of the heat exchanger fault diagnosis in practice. First, the actual measured parameter of the heat exchanger cannot effectively reflect the fault occurrence, whereas the heat exchanger faults are usually depicted by utilizing the corresponding fault-related state parameters that cannot be measured directly. Second, both the traditional Extended Kalman Filter (EKF) and the EKF-based Double Model Filter have certain disadvantages, such as sensitivity to modeling errors and difficulties in selection of initialization values. To solve the aforementioned problems, this paper presents a fault-related parameter adaptive estimation method based on strong tracking filter (STF) and Modified Bayes classification algorithm for fault detection and failure mode classification of the heat exchanger, respectively. Heat exchanger fault simulation is conducted to generate fault data, through which the proposed methods are validated. The results demonstrate that the proposed methods are capable of providing accurate, stable, and rapid fault diagnosis of the heat exchanger.

Control of single-spin magnetic anisotropy by exchange coupling

NASA Astrophysics Data System (ADS)

Oberg, Jenny C.; Calvo, M. Reyes; Delgado, Fernando; Moro-Lagares, María; Serrate, David; Jacob, David; Fernández-Rossier, Joaquín; Hirjibehedin, Cyrus F.

2014-01-01

The properties of quantum systems interacting with their environment, commonly called open quantum systems, can be affected strongly by this interaction. Although this can lead to unwanted consequences, such as causing decoherence in qubits used for quantum computation, it can also be exploited as a probe of the environment. For example, magnetic resonance imaging is based on the dependence of the spin relaxation times of protons in water molecules in a host's tissue. Here we show that the excitation energy of a single spin, which is determined by magnetocrystalline anisotropy and controls its stability and suitability for use in magnetic data-storage devices, can be modified by varying the exchange coupling of the spin to a nearby conductive electrode. Using scanning tunnelling microscopy and spectroscopy, we observe variations up to a factor of two of the spin excitation energies of individual atoms as the strength of the spin's coupling to the surrounding electronic bath changes. These observations, combined with calculations, show that exchange coupling can strongly modify the magnetic anisotropy. This system is thus one of the few open quantum systems in which the energy levels, and not just the excited-state lifetimes, can be renormalized controllably. Furthermore, we demonstrate that the magnetocrystalline anisotropy, a property normally determined by the local structure around a spin, can be tuned electronically. These effects may play a significant role in the development of spintronic devices in which an individual magnetic atom or molecule is coupled to conducting leads.

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

PubMed

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

2011-04-13

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

Avoiding bias effects in NMR experiments for heteronuclear dipole-dipole coupling determinations: principles and application to organic semiconductor materials.

PubMed

Kurz, Ricardo; Cobo, Marcio Fernando; de Azevedo, Eduardo Ribeiro; Sommer, Michael; Wicklein, André; Thelakkat, Mukundan; Hempel, Günter; Saalwächter, Kay

2013-09-16

Carbon-proton dipole-dipole couplings between bonded atoms represent a popular probe of molecular dynamics in soft materials or biomolecules. Their site-resolved determination, for example, by using the popular DIPSHIFT experiment, can be challenged by spectral overlap with nonbonded carbon atoms. The problem can be solved by using very short cross-polarization (CP) contact times, however, the measured modulation curves then deviate strongly from the theoretically predicted shape, which is caused by the dependence of the CP efficiency on the orientation of the CH vector, leading to an anisotropic magnetization distribution even for isotropic samples. Herein, we present a detailed demonstration and explanation of this problem, as well as providing a solution. We combine DIPSHIFT experiments with the rotor-directed exchange of orientations (RODEO) method, and modifications of it, to redistribute the magnetization and obtain undistorted modulation curves. Our strategy is general in that it can also be applied to other types of experiments for heteronuclear dipole-dipole coupling determinations that rely on dipolar polarization transfer. It is demonstrated with perylene-bisimide-based organic semiconductor materials, as an example, in which measurements of dynamic order parameters reveal correlations of the molecular dynamics with the phase structure and functional properties. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Comparative study of electronic structure and microscopic model of SrMn3P4O14 and Sr3Cu3(PO4)4

NASA Astrophysics Data System (ADS)

Khanam, Dilruba; Rahaman, Badiur

2018-05-01

We present the first principle density functional calculations to figure out the comparative study of the underlying spin model SrMn3P4O14 and Sr3Cu3(PO4)4. We explicitly discuss the nature of the exchange paths and provide quantitative estimates of magnetic exchange couplings for both compounds. A microscopic modeling based on analysis of the electronic structure of both systems puts them in the interesting class of weakly coupled trimer units, which makes chains S=5/2 for SrMn3P4O14 and S=1/2 for Sr3Cu3(PO4)4 that are in turn weakly coupled to each other.

CFD analysis of the plate heat exchanger - Mathematical modelling of mass and heat transfer in serial connection with tubular heat exchanger

NASA Astrophysics Data System (ADS)

Bojko, Marian; Kocich, Radim

2016-06-01

Application of numerical simulations based on the CFD calculation when the mass and heat transfer between the fluid flows is essential component of thermal calculation. In this article the mathematical model of the heat exchanger is defined, which is subsequently applied to the plate heat exchanger, which is connected in series with the other heat exchanger (tubular heat exchanger). The present contribution deals with the possibility to use the waste heat of the flue gas produced by small micro turbine. Inlet boundary conditions to the mathematical model of the plate heat exchanger are obtained from the results of numerical simulation of the tubular heat exchanger. Required parameters such for example inlet temperature was evaluated from temperature field, which was subsequently imported to the inlet boundary condition to the simulation of plate heat exchanger. From the results of 3D numerical simulations are evaluated basic flow variables including the evaluation of dimensionless parameters such as Colburn j-factor and friction ft factor. Numerical simulation is realized by software ANSYS Fluent15.0.

The role of cytosine methylation on charge transport through a DNA strand

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

Qi, Jianqing, E-mail: jqqi@uw.edu; Anantram, M. P., E-mail: anantmp@uw.edu; Govind, Niranjan, E-mail: niri.govind@pnnl.gov

Cytosine methylation has been found to play a crucial role in various biological processes, including a number of human diseases. The detection of this small modification remains challenging. In this work, we computationally explore the possibility of detecting methylated DNA strands through direct electrical conductance measurements. Using density functional theory and the Landauer-Büttiker method, we study the electronic properties and charge transport through an eight base-pair methylated DNA strand and its native counterpart. We first analyze the effect of cytosine methylation on the tight-binding parameters of two DNA strands and then model the transmission of the electrons and conductance throughmore » the strands both with and without decoherence. We find that the main difference of the tight-binding parameters between the native DNA and the methylated DNA lies in the on-site energies of (methylated) cytosine bases. The intra- and inter-strand hopping integrals between two nearest neighboring guanine base and (methylated) cytosine base also change with the addition of the methyl groups. Our calculations show that in the phase-coherent limit, the transmission of the methylated strand is close to the native strand when the energy is nearby the highest occupied molecular orbital level and larger than the native strand by 5 times in the bandgap. The trend in transmission also holds in the presence of the decoherence with the same rate. The lower conductance for the methylated strand in the experiment is suggested to be caused by the more stable structure due to the introduction of the methyl groups. We also study the role of the exchange-correlation functional and the effect of contact coupling by choosing coupling strengths ranging from weak to strong coupling limit.« less

The role of cytosine methylation on charge transport through a DNA strand

NASA Astrophysics Data System (ADS)

Qi, Jianqing; Govind, Niranjan; Anantram, M. P.

2015-09-01

Cytosine methylation has been found to play a crucial role in various biological processes, including a number of human diseases. The detection of this small modification remains challenging. In this work, we computationally explore the possibility of detecting methylated DNA strands through direct electrical conductance measurements. Using density functional theory and the Landauer-Büttiker method, we study the electronic properties and charge transport through an eight base-pair methylated DNA strand and its native counterpart. We first analyze the effect of cytosine methylation on the tight-binding parameters of two DNA strands and then model the transmission of the electrons and conductance through the strands both with and without decoherence. We find that the main difference of the tight-binding parameters between the native DNA and the methylated DNA lies in the on-site energies of (methylated) cytosine bases. The intra- and inter-strand hopping integrals between two nearest neighboring guanine base and (methylated) cytosine base also change with the addition of the methyl groups. Our calculations show that in the phase-coherent limit, the transmission of the methylated strand is close to the native strand when the energy is nearby the highest occupied molecular orbital level and larger than the native strand by 5 times in the bandgap. The trend in transmission also holds in the presence of the decoherence with the same rate. The lower conductance for the methylated strand in the experiment is suggested to be caused by the more stable structure due to the introduction of the methyl groups. We also study the role of the exchange-correlation functional and the effect of contact coupling by choosing coupling strengths ranging from weak to strong coupling limit.

Photoregenerative I−/I3− couple as a liquid cathode for proton exchange membrane fuel cell

PubMed Central

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

2014-01-01

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. PMID:25348812

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

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

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

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 partmore » 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.« less

CNOT sequences for heterogeneous spin qubit architectures in a noisy environment

NASA Astrophysics Data System (ADS)

Ferraro, Elena; Fanciulli, Marco; de Michielis, Marco

Explicit CNOT gate sequences for two-qubits mixed architectures are presented in view of applications for large-scale quantum computation. Different kinds of coded spin qubits are combined allowing indeed the favorable physical properties of each to be employed. The building blocks for such composite systems are qubit architectures based on the electronic spin in electrostatically defined semiconductor quantum dots. They are the single quantum dot spin qubit, the double quantum dot singlet-triplet qubit and the double quantum dot hybrid qubit. The effective Hamiltonian models expressed by only exchange interactions between pair of electrons are exploited in different geometrical configurations. A numerical genetic algorithm that takes into account the realistic physical parameters involved is adopted. Gate operations are addressed by modulating the tunneling barriers and the energy offsets between different couple of quantum dots. Gate infidelities are calculated considering limitations due to unideal control of gate sequence pulses, hyperfine interaction and unwanted charge coupling. Second affiliation: Dipartimento di Scienza dei Materiali, University of Milano Bicocca, Via R. Cozzi, 55, 20126 Milano, Italy.