A multi-state fragment charge difference approach for diabatic states in electron transfer: Extension and automation

NASA Astrophysics Data System (ADS)

Yang, Chou-Hsun; Hsu, Chao-Ping

2013-10-01

The electron transfer (ET) rate prediction requires the electronic coupling values. The Generalized Mulliken-Hush (GMH) and Fragment Charge Difference (FCD) schemes have been useful approaches to calculate ET coupling from an excited state calculation. In their typical form, both methods use two eigenstates in forming the target charge-localized diabatic states. For problems involve three or four states, a direct generalization is possible, but it is necessary to pick and assign the locally excited or charge-transfer states involved. In this work, we generalize the 3-state scheme for a multi-state FCD without the need of manual pick or assignment for the states. In this scheme, the diabatic states are obtained separately in the charge-transfer or neutral excited subspaces, defined by their eigenvalues in the fragment charge-difference matrix. In each subspace, the Hamiltonians are diagonalized, and there exist off-diagonal Hamiltonian matrix elements between different subspaces, particularly the charge-transfer and neutral excited diabatic states. The ET coupling values are obtained as the corresponding off-diagonal Hamiltonian matrix elements. A similar multi-state GMH scheme can also be developed. We test the new multi-state schemes for the performance in systems that have been studied using more than two states with FCD or GMH. We found that the multi-state approach yields much better charge-localized states in these systems. We further test for the dependence on the number of state included in the calculation of ET couplings. The final coupling values are converged when the number of state included is increased. In one system where experimental value is available, the multi-state FCD coupling value agrees better with the previous experimental result. We found that the multi-state GMH and FCD are useful when the original two-state approach fails.

Quasi-degenerate perturbation theory using matrix product states

NASA Astrophysics Data System (ADS)

Sharma, Sandeep; Jeanmairet, Guillaume; Alavi, Ali

2016-01-01

In this work, we generalize the recently proposed matrix product state perturbation theory (MPSPT) for calculating energies of excited states using quasi-degenerate (QD) perturbation theory. Our formulation uses the Kirtman-Certain-Hirschfelder canonical Van Vleck perturbation theory, which gives Hermitian effective Hamiltonians at each order, and also allows one to make use of Wigner's 2n + 1 rule. Further, our formulation satisfies Granovsky's requirement of model space invariance which is important for obtaining smooth potential energy curves. Thus, when we use MPSPT with the Dyall Hamiltonian, we obtain a model space invariant version of quasi-degenerate n-electron valence state perturbation theory (NEVPT), a property that the usual formulation of QD-NEVPT2 based on a multipartitioning technique lacked. We use our method on the benchmark problems of bond breaking of LiF which shows ionic to covalent curve crossing and the twist around the double bond of ethylene where significant valence-Rydberg mixing occurs in the excited states. In accordance with our previous work, we find that multi-reference linearized coupled cluster theory is more accurate than other multi-reference theories of similar cost.

New ab initio adiabatic potential energy surfaces and bound state calculations for the singlet ground X˜ 1A1 and excited C˜ 1B2(21A') states of SO2

NASA Astrophysics Data System (ADS)

Kłos, Jacek; Alexander, Millard H.; Kumar, Praveen; Poirier, Bill; Jiang, Bin; Guo, Hua

2016-05-01

We report new and more accurate adiabatic potential energy surfaces (PESs) for the ground X˜ 1A1 and electronically excited C˜ 1B2(21A') states of the SO2 molecule. Ab initio points are calculated using the explicitly correlated internally contracted multi-reference configuration interaction (icMRCI-F12) method. A second less accurate PES for the ground X ˜ state is also calculated using an explicitly correlated single-reference coupled-cluster method with single, double, and non-iterative triple excitations [CCSD(T)-F12]. With these new three-dimensional PESs, we determine energies of the vibrational bound states and compare these values to existing literature data and experiment.

Optical microscope using an interferometric source of two-color, two-beam entangled photons

DOEpatents

Dress, William B.; Kisner, Roger A.; Richards, Roger K.

2004-07-13

Systems and methods are described for an optical microscope using an interferometric source of multi-color, multi-beam entangled photons. A method includes: downconverting a beam of coherent energy to provide a beam of multi-color entangled photons; converging two spatially resolved portions of the beam of multi-color entangled photons into a converged multi-color entangled photon beam; transforming at least a portion of the converged multi-color entangled photon beam by interaction with a sample to generate an entangled photon specimen beam; and combining the entangled photon specimen beam with an entangled photon reference beam within a single beamsplitter. An apparatus includes: a multi-refringent device providing a beam of multi-color entangled photons; a condenser device optically coupled to the multi-refringent device, the condenser device converging two spatially resolved portions of the beam of multi-color entangled photons into a converged multi-color entangled photon beam; a beam probe director and specimen assembly optically coupled to the condenser device; and a beam splitter optically coupled to the beam probe director and specimen assembly, the beam splitter combining an entangled photon specimen beam from the beam probe director and specimen assembly with an entangled photon reference beam.

Potential energy surfaces of the ground and low-lying states of HCCS and NCS: CASSCF, MRCI and CCSD(T) studies

NASA Astrophysics Data System (ADS)

Li, Yumin; Iwata, Suehiro

1997-07-01

For astronomically interesting molecules, HCCS and NCS, the equilibrium geometries and potential energy curves of three states (X 2Π, A 2Π and B 2Σ+) as well as vertical excitation energies are studied using complete active space SCF (CASSCF), multi-reference configuration interaction (MRCI) and coupled cluster (CCSD(T)) methods with cc-pVTZ basis sets. The difference and similarity in the three states of HCCS and NCS are illustrated. The results obtained are in good agreement with available experimental data.

Suppression of seizures based on the multi-coupled neural mass model.

PubMed

Cao, Yuzhen; Ren, Kaili; Su, Fei; Deng, Bin; Wei, Xile; Wang, Jiang

2015-10-01

Epilepsy is one of the most common serious neurological disorders, which affects approximately 1% of population in the world. In order to effectively control the seizures, we propose a novel control methodology, which combines the feedback linearization control (FLC) with the underlying mechanism of epilepsy, to achieve the suppression of seizures. The three coupled neural mass model is constructed to study the property of the electroencephalographs (EEGs). Meanwhile, with the model we research on the propagation of epileptiform waves and the synchronization of populations, which are taken as the foundation of our control method. Results show that the proposed approach not only yields excellent performances in clamping the pathological spiking patterns to the reference signals derived under the normal state but also achieves the normalization of the pathological parameter, where the parameters are estimated from EEGs with Unscented Kalman Filter. The specific contribution of this paper is to treat the epilepsy from its pathogenesis with the FLC, which provides critical theoretical basis for the clinical treatment of neurological disorders.

Multi-State Vibronic Interactions in Fluorinated Benzene Radical Cations.

NASA Astrophysics Data System (ADS)

Faraji, S.; Köppel, H.

2009-06-01

Conical intersections of potential energy surfaces have emerged as paradigms for signalling strong nonadiabatic coupling effects. An important class of systems where some of these effects have been analyzed in the literature, are the benzene and benzenoid cations, where the electronic structure, spectroscopy, and dynamics have received great attention in the literature. In the present work a brief overview is given over our theoretical treatments of multi-mode and multi-state vibronic interactions in the benzene radical cation and some of its fluorinated derivatives. The fluorobenzene derivatives are of systematic interest for at least two different reasons. (1) The reduction of symmetry by incomplete fluorination leads to a disappearance of the Jahn-Teller effect present in the parent cation. (2) A specific, more chemical effect of fluorination consists in the energetic increase of the lowest σ-type electronic states of the radical cations. The multi-mode multi-state vibronic interactions between the five lowest electronic states of the fluorobenzene radical cations are investigated theoretically, based on ab initio electronic structure data, and employing the well-established linear vibronic coupling model, augmented by quadratic coupling terms for the totally symmetric vibrational modes. Low-energy conical intersections, and strong vibronic couplings are found to prevail within the set of tilde{X}-tilde{A} and tilde{B}-tilde{C}-tilde{D} cationic states, while the interactions between these two sets of states are found to be weaker and depend on the particular isomer. This is attributed to the different location of the minima of the various conical intersections occurring in these systems. Wave-packet dynamical simulations for these coupled potential energy surfaces, utilizing the powerful multi-configuration time-dependent Hartree method are performed. Ultrafast internal conversion processes and the analysis of the MATI and photo-electron spectra shed new light on the spectroscopy and fluorescence dynamics of these species. W. Domcke, D. R. Yarkony, and H. Köppel, Advanced Series in Physical Chemistry, World Scientific, Singapore (2004). M. H. Beck and A. Jäckle and G. A. Worth and H. -D. Meyer, Phys. Rep. 324, 1 (2000). S. Faraji, H. Köppel, (Part I) ; S. Faraji, H. Köppel, H.-D. Meyer, (Part II) J. Chem. Phys. 129, 074310 (2008).

Development and certification of the new SRM 695 trace elements in multi-nutrient fertilizer

USGS Publications Warehouse

MacKey, E.A.; Cronise, M.P.; Fales, C.N.; Greenberg, R.R.; Leigh, S.D.; Long, S.E.; Marlow, A.F.; Murphy, K.E.; Oflaz, R.; Sieber, J.R.; Rearick, M.S.; Wood, L.J.; Yu, L.L.; Wilson, S.A.; Briggs, P.H.; Brown, Z.A.; Budahn, J.; Kane, P.F.; Hall, W.L.

2007-01-01

During the past seven years, several states within the US have enacted regulations that limit the amounts of selected non-nutritive elements in fertilizers. Internationally, several countries, including Japan, China, and Australia, and the European Union also limit the amount of selected elements in fertilizers. The elements of interest include As, Cd, Co, Cr, Cu, Hg, Mo, Ni, Pb, Se, and Zn. Fertilizer manufacturers and state regulatory authorities, faced with meeting and verifying these limits, need to develop analytical methods for determination of the elements of concern and to validate results obtained using these methods. Until now, there were no certified reference materials available with certified mass fraction values for all elements of interest in a blended, multi-nutrient fertilizer matrix. A new standard reference material (SRM) 695 trace elements in multi-nutrient fertilizer, has been developed to help meet these needs. SRM 695 has recently been issued with certified mass fraction values for seventeen elements, reference values for an additional five elements, and information values for two elements. The certificate of analysis includes an addendum listing percentage recovery for eight of these elements, determined using an acid-extraction inductively-coupled plasma optical-emission spectrometry (ICP-OES) method recently developed and tested by members of the Association of American Plant Food Control Officials. ?? Springer-Verlag 2007.

Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods

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

Mai, Sebastian; Marquetand, Philipp; González, Leticia

2014-08-21

An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the COLUMBUS quantum chemistry package, extending the existing fully variational two-component (2c) multi-reference configuration interaction singles and doubles (MRCISD) method. The proposed scheme follows related implementations of quasi-degenerate perturbation theory (QDPT) model space techniques. Our model space is built either from uncontracted, large-scale scalar relativistic MRCISD wavefunctions or based on the scalar-relativistic solutions of the linear-response-theory-based multi-configurational averaged quadratic coupled cluster method (LRT-MRAQCC). The latter approach allows for a consistent, approximatively size-consistent and size-extensive treatment of spin-orbitmore » coupling. The approach is described in detail and compared to a number of related techniques. The inherent accuracy of the QDPT approach is validated by comparing cuts of the potential energy surfaces of acrolein and its S, Se, and Te analoga with the corresponding data obtained from matching fully variational spin-orbit MRCISD calculations. The conceptual availability of approximate analytic gradients with respect to geometrical displacements is an attractive feature of the 2c-QDPT-MRCISD and 2c-QDPT-LRT-MRAQCC methods for structure optimization and ab inito molecular dynamics simulations.« less

A quasiparticle-based multi-reference coupled-cluster method.

PubMed

Rolik, Zoltán; Kállay, Mihály

2014-10-07

The purpose of this paper is to introduce a quasiparticle-based multi-reference coupled-cluster (MRCC) approach. The quasiparticles are introduced via a unitary transformation which allows us to represent a complete active space reference function and other elements of an orthonormal multi-reference (MR) basis in a determinant-like form. The quasiparticle creation and annihilation operators satisfy the fermion anti-commutation relations. On the basis of these quasiparticles, a generalization of the normal-ordered operator products for the MR case can be introduced as an alternative to the approach of Mukherjee and Kutzelnigg [Recent Prog. Many-Body Theor. 4, 127 (1995); Mukherjee and Kutzelnigg, J. Chem. Phys. 107, 432 (1997)]. Based on the new normal ordering any quasiparticle-based theory can be formulated using the well-known diagram techniques. Beyond the general quasiparticle framework we also present a possible realization of the unitary transformation. The suggested transformation has an exponential form where the parameters, holding exclusively active indices, are defined in a form similar to the wave operator of the unitary coupled-cluster approach. The definition of our quasiparticle-based MRCC approach strictly follows the form of the single-reference coupled-cluster method and retains several of its beneficial properties. Test results for small systems are presented using a pilot implementation of the new approach and compared to those obtained by other MR methods.

Multi-finger synergies and the muscular apparatus of the hand.

PubMed

Cuadra, Cristian; Bartsch, Angelo; Tiemann, Paula; Reschechtko, Sasha; Latash, Mark L

2018-05-01

We explored whether the synergic control of the hand during multi-finger force production tasks depends on the hand muscles involved. Healthy subjects performed accurate force production tasks and targeted force pulses while pressing against loops positioned at the level of fingertips, middle phalanges, and proximal phalanges. This varied the involvement of the extrinsic and intrinsic finger flexors. The framework of the uncontrolled manifold (UCM) hypothesis was used to analyze the structure of inter-trial variance, motor equivalence, and anticipatory synergy adjustments prior to the force pulse in the spaces of finger forces and finger modes (hypothetical finger-specific control signals). Subjects showed larger maximal force magnitudes at the proximal site of force production. There were synergies stabilizing total force during steady-state phases across all three sites of force production; no differences were seen across the sites in indices of structure of variance, motor equivalence, or anticipatory synergy adjustments. Indices of variance, which did not affect the task (within the UCM), correlated with motor equivalent motion between the steady states prior to and after the force pulse; in contrast, variance affecting task performance did not correlate with non-motor equivalent motion. The observations are discussed within the framework of hierarchical control with referent coordinates for salient effectors at each level. The findings suggest that multi-finger synergies are defined at the level of abundant transformation between the low-dimensional hand level and higher dimensional finger level while being relatively immune to transformations between the finger level and muscle level. The results also support the scheme of control with two classes of neural variables that define referent coordinates and gains in back-coupling loops between hierarchical control levels.

Probabilistic Multi-Scale, Multi-Level, Multi-Disciplinary Analysis and Optimization of Engine Structures

NASA Technical Reports Server (NTRS)

Chamis, Christos C.; Abumeri, Galib H.

2000-01-01

Aircraft engines are assemblies of dynamically interacting components. Engine updates to keep present aircraft flying safely and engines for new aircraft are progressively required to operate in more demanding technological and environmental requirements. Designs to effectively meet those requirements are necessarily collections of multi-scale, multi-level, multi-disciplinary analysis and optimization methods and probabilistic methods are necessary to quantify respective uncertainties. These types of methods are the only ones that can formally evaluate advanced composite designs which satisfy those progressively demanding requirements while assuring minimum cost, maximum reliability and maximum durability. Recent research activities at NASA Glenn Research Center have focused on developing multi-scale, multi-level, multidisciplinary analysis and optimization methods. Multi-scale refers to formal methods which describe complex material behavior metal or composite; multi-level refers to integration of participating disciplines to describe a structural response at the scale of interest; multidisciplinary refers to open-ended for various existing and yet to be developed discipline constructs required to formally predict/describe a structural response in engine operating environments. For example, these include but are not limited to: multi-factor models for material behavior, multi-scale composite mechanics, general purpose structural analysis, progressive structural fracture for evaluating durability and integrity, noise and acoustic fatigue, emission requirements, hot fluid mechanics, heat-transfer and probabilistic simulations. Many of these, as well as others, are encompassed in an integrated computer code identified as Engine Structures Technology Benefits Estimator (EST/BEST) or Multi-faceted/Engine Structures Optimization (MP/ESTOP). The discipline modules integrated in MP/ESTOP include: engine cycle (thermodynamics), engine weights, internal fluid mechanics, cost, mission and coupled structural/thermal, various composite property simulators and probabilistic methods to evaluate uncertainty effects (scatter ranges) in all the design parameters. The objective of the proposed paper is to briefly describe a multi-faceted design analysis and optimization capability for coupled multi-discipline engine structures optimization. Results are presented for engine and aircraft type metrics to illustrate the versatility of that capability. Results are also presented for reliability, noise and fatigue to illustrate its inclusiveness. For example, replacing metal rotors with composites reduces the engine weight by 20 percent, 15 percent noise reduction, and an order of magnitude improvement in reliability. Composite designs exist to increase fatigue life by at least two orders of magnitude compared to state-of-the-art metals.

Development of Multi-physics (Multiphase CFD + MCNP) simulation for generic solution vessel power calculation

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

Kim, Seung Jun; Buechler, Cynthia Eileen

The current study aims to predict the steady state power of a generic solution vessel and to develop a corresponding heat transfer coefficient correlation for a Moly99 production facility by conducting a fully coupled multi-physics simulation. A prediction of steady state power for the current application is inherently interconnected between thermal hydraulic characteristics (i.e. Multiphase computational fluid dynamics solved by ANSYS-Fluent 17.2) and the corresponding neutronic behavior (i.e. particle transport solved by MCNP6.2) in the solution vessel. Thus, the development of a coupling methodology is vital to understand the system behavior at a variety of system design and postulated operatingmore » scenarios. In this study, we report on the k-effective (keff) calculation for the baseline solution vessel configuration with a selected solution concentration using MCNP K-code modeling. The associated correlation of thermal properties (e.g. density, viscosity, thermal conductivity, specific heat) at the selected solution concentration are developed based on existing experimental measurements in the open literature. The numerical coupling methodology between multiphase CFD and MCNP is successfully demonstrated, and the detailed coupling procedure is documented. In addition, improved coupling methods capturing realistic physics in the solution vessel thermal-neutronic dynamics are proposed and tested further (i.e. dynamic height adjustment, mull-cell approach). As a key outcome of the current study, a multi-physics coupling methodology between MCFD and MCNP is demonstrated and tested for four different operating conditions. Those different operating conditions are determined based on the neutron source strength at a fixed geometry condition. The steady state powers for the generic solution vessel at various operating conditions are reported, and a generalized correlation of the heat transfer coefficient for the current application is discussed. The assessment of multi-physics methodology and preliminary results from various coupled calculations (power prediction and heat transfer coefficient) can be further utilized for the system code validation and generic solution vessel design improvement.« less

A Bandwidth-Optimized Multi-Core Architecture for Irregular Applications

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

Secchi, Simone; Tumeo, Antonino; Villa, Oreste

This paper presents an architecture template for next-generation high performance computing systems specifically targeted to irregular applications. We start our work by considering that future generation interconnection and memory bandwidth full-system numbers are expected to grow by a factor of 10. In order to keep up with such a communication capacity, while still resorting to fine-grained multithreading as the main way to tolerate unpredictable memory access latencies of irregular applications, we show how overall performance scaling can benefit from the multi-core paradigm. At the same time, we also show how such an architecture template must be coupled with specific techniquesmore » in order to optimize bandwidth utilization and achieve the maximum scalability. We propose a technique based on memory references aggregation, together with the related hardware implementation, as one of such optimization techniques. We explore the proposed architecture template by focusing on the Cray XMT architecture and, using a dedicated simulation infrastructure, validate the performance of our template with two typical irregular applications. Our experimental results prove the benefits provided by both the multi-core approach and the bandwidth optimization reference aggregation technique.« less

The synergic control of multi-finger force production: Stability of explicit and implicit task components

PubMed Central

Reschechtko, Sasha; Zatsiorsky, Vladimir M.; Latash, Mark L.

2016-01-01

Manipulating objects with the hands requires the accurate production of resultant forces including shear forces; effective control of these shear forces also requires the production of internal forces normal to the surface of the object(s) being manipulated. In the present study, we investigated multi-finger synergies stabilizing shear and normal components of force, as well as drifts in both components of force, during isometric pressing tasks requiring a specific magnitude of shear force production. We hypothesized that shear and normal forces would evolve similarly in time, and also show similar stability properties as assessed by the decomposition of inter-trial variance within the uncontrolled manifold hypothesis. Healthy subjects were required to accurately produce total shear and total normal forces with four fingers of the hand during a steady-state force task (with and without visual feedback) and a self-paced force pulse task. The two force components showed similar time profiles during both shear force pulse production and unintentional drift induced by turning the visual feedback off. Only the explicitly instructed components of force, however, were stabilized with multi-finger synergies. No force-stabilizing synergies and no anticipatory synergy adjustments were seen for the normal force in shear force production trials. These unexpected qualitative differences in the control of the two force components – which are produced by some of the same muscles and show high degree of temporal coupling – are interpreted within the theory of control with referent coordinates for salient variables. These observations suggest the existence of two classes of neural variables: one that translates into shifts of referent coordinates and defines changes in magnitude of salient variables, and the other controlling gains in back-coupling loops that define stability of the salient variables. Only the former are shared between the explicit and implicit task components. PMID:27601252

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

Yamaguchi, Kizashi; Nishihara, Satomichi; Saito, Toru

First principle calculations of effective exchange integrals (J) in the Heisenberg model for diradical species were performed by both symmetry-adapted (SA) multi-reference (MR) and broken-symmetry (BS) single reference (SR) methods. Mukherjee-type (Mk) state specific (SS) MR coupled-cluster (CC) calculations by the use of natural orbital (NO) references of ROHF, UHF, UDFT and CASSCF solutions were carried out to elucidate J values for di- and poly-radical species. Spin-unrestricted Hartree Fock (UHF) based coupled-cluster (CC) computations were also performed to these species. Comparison between UHF-NO(UNO)-MkMRCC and BS UHF-CC computational results indicated that spin-contamination of UHF-CC solutions still remains at the SD level.more » In order to eliminate the spin contamination, approximate spin-projection (AP) scheme was applied for UCC, and the AP procedure indeed corrected the error to yield good agreement with MkMRCC in energy. The CC double with spin-unrestricted Brueckner's orbital (UBD) was furthermore employed for these species, showing that spin-contamination involved in UHF solutions is largely suppressed, and therefore AP scheme for UBCCD removed easily the rest of spin-contamination. We also performed spin-unrestricted pure- and hybrid-density functional theory (UDFT) calculations of diradical and polyradical species. Three different computational schemes for total spin angular momentums were examined for the AP correction of the hybrid (H) UDFT. HUDFT calculations followed by AP, HUDFT(AP), yielded the S-T gaps that were qualitatively in good agreement with those of MkMRCCSD, UHF-CC(AP) and UB-CC(AP). Thus a systematic comparison among MkMRCCSD, UCC(AP) UBD(AP) and UDFT(AP) was performed concerning with the first principle calculations of J values in di- and poly-radical species. It was found that BS (AP) methods reproduce MkMRCCSD results, indicating their applicability to large exchange coupled systems.« less

On the cooperativity of association and reference energy scales in thermodynamic perturbation theory

NASA Astrophysics Data System (ADS)

Marshall, Bennett D.

2016-11-01

Equations of state for hydrogen bonding fluids are typically described by two energy scales. A short range highly directional hydrogen bonding energy scale as well as a reference energy scale which accounts for dispersion and orientationally averaged multi-pole attractions. These energy scales are always treated independently. In recent years, extensive first principles quantum mechanics calculations on small water clusters have shown that both hydrogen bond and reference energy scales depend on the number of incident hydrogen bonds of the water molecule. In this work, we propose a new methodology to couple the reference energy scale to the degree of hydrogen bonding in the fluid. We demonstrate the utility of the new approach by showing that it gives improved predictions of water-hydrocarbon mutual solubilities.

Non-adiabatic couplings and dynamics in proton transfer reactions of Hn+ systems: application to H2+H2+→H+H3+ collisions

PubMed Central

Sanz-Sanz, Cristina; Aguado, Alfredo; Roncero, Octavio; Naumkin, Fedor

2016-01-01

Analytical derivatives and non-adiabatic coupling matrix elements are derived for Hn+ systems (n=3, 4 and 5). The method uses a generalized Hellmann-Feynman theorem applied to a multi-state description based on diatomics-in-molecules (for H3+) or triatomics-in-molecules (for H4+ and H5+) formalisms, corrected with a permutationally invariant many-body term to get high accuracy. The analytical non-adiabatic coupling matrix elements are compared with ab initio calculations performed at multi-reference configuration interaction level. These magnitudes are used to calculate H2(v′=0,j′=0)+H2+(v,j=0) collisions, to determine the effect of electronic transitions using a molecular dynamics method with electronic transitions. Cross sections for several initial vibrational states of H2+ are calculated and compared with the available experimental data, yielding an excellent agreement. The effect of vibrational excitation of H2+ reactant, and its relation with non-adiabatic processes are discussed. Also, the behavior at low collisional energies, in the 1 meV-0.1 eV interval, of interest in astrophysical environments, are discussed in terms of the long range behaviour of the interaction potential which is properly described within the TRIM formalism. PMID:26696058

A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves

NASA Astrophysics Data System (ADS)

Giner, Emmanuel; Angeli, Celestino; Garniron, Yann; Scemama, Anthony; Malrieu, Jean-Paul

2017-06-01

The present paper introduces a new multi-reference perturbation approach developed at second order, based on a Jeziorski-Mokhorst expansion using individual Slater determinants as perturbers. Thanks to this choice of perturbers, an effective Hamiltonian may be built, allowing for the dressing of the Hamiltonian matrix within the reference space, assumed here to be a CAS-CI. Such a formulation accounts then for the coupling between the static and dynamic correlation effects. With our new definition of zeroth-order energies, these two approaches are strictly size-extensive provided that local orbitals are used, as numerically illustrated here and formally demonstrated in the Appendix. Also, the present formalism allows for the factorization of all double excitation operators, just as in internally contracted approaches, strongly reducing the computational cost of these two approaches with respect to other determinant-based perturbation theories. The accuracy of these methods has been investigated on ground-state potential curves up to full dissociation limits for a set of six molecules involving single, double, and triple bond breaking together with an excited state calculation. The spectroscopic constants obtained with the present methods are found to be in very good agreement with the full configuration interaction results. As the present formalism does not use any parameter or numerically unstable operation, the curves obtained with the two methods are smooth all along the dissociation path.

Cleave and couple: toward fully sustainable catalytic conversion of lignocellulose to value added building blocks and fuels.

PubMed

Sun, Zhuohua; Barta, Katalin

2018-06-21

The structural complexity of lignocellulose offers unique opportunities for the development of entirely new, energy efficient and waste-free pathways in order to obtain valuable bio-based building blocks. Such sustainable catalytic methods - specifically tailored to address the efficient conversion of abundant renewable starting materials - are necessary to successfully compete, in the future, with fossil-based multi-step processes. In this contribution we give a summary of recent developments in this field and describe our "cleave and couple" strategy, where "cleave" refers to the catalytic deconstruction of lignocellulose to aromatic and aliphatic alcohol intermediates, and "couple" involves the development of novel, sustainable transformations for the formation of C-C and C-N bonds in order to obtain a range of attractive products from lignocellulose.

Design of Protein Multi-specificity Using an Independent Sequence Search Reduces the Barrier to Low Energy Sequences

PubMed Central

Sevy, Alexander M.; Jacobs, Tim M.; Crowe, James E.; Meiler, Jens

2015-01-01

Computational protein design has found great success in engineering proteins for thermodynamic stability, binding specificity, or enzymatic activity in a ‘single state’ design (SSD) paradigm. Multi-specificity design (MSD), on the other hand, involves considering the stability of multiple protein states simultaneously. We have developed a novel MSD algorithm, which we refer to as REstrained CONvergence in multi-specificity design (RECON). The algorithm allows each state to adopt its own sequence throughout the design process rather than enforcing a single sequence on all states. Convergence to a single sequence is encouraged through an incrementally increasing convergence restraint for corresponding positions. Compared to MSD algorithms that enforce (constrain) an identical sequence on all states the energy landscape is simplified, which accelerates the search drastically. As a result, RECON can readily be used in simulations with a flexible protein backbone. We have benchmarked RECON on two design tasks. First, we designed antibodies derived from a common germline gene against their diverse targets to assess recovery of the germline, polyspecific sequence. Second, we design “promiscuous”, polyspecific proteins against all binding partners and measure recovery of the native sequence. We show that RECON is able to efficiently recover native-like, biologically relevant sequences in this diverse set of protein complexes. PMID:26147100

Electromagnetic energy coupling mechanism with matrix architecture control

NASA Technical Reports Server (NTRS)

Hughes, Eli (Inventor); Knowles, Gareth (Inventor)

2006-01-01

The present invention relates generally to reconfigurable, solid-state matrix arrays comprising multiple rows and columns of reconfigurable secondary mechanisms that are independently tuned. Specifically, the invention relates to reconfigurable devices comprising multiple, solid-state mechanisms characterized by at least one voltage-varied parameter disposed within a flexible, multi-laminate film, which are suitable for use as magnetic conductors, ground surfaces, antennas, varactors, ferrotunable substrates, or other active or passive electronic mechanisms.

Multi-state trajectory approach to non-adiabatic dynamics: General formalism and the active state trajectory approximation

NASA Astrophysics Data System (ADS)

Tao, Guohua

2017-07-01

A general theoretical framework is derived for the recently developed multi-state trajectory (MST) approach from the time dependent Schrödinger equation, resulting in equations of motion for coupled nuclear-electronic dynamics equivalent to Hamilton dynamics or Heisenberg equation based on a new multistate Meyer-Miller (MM) model. The derived MST formalism incorporates both diabatic and adiabatic representations as limiting cases and reduces to Ehrenfest or Born-Oppenheimer dynamics in the mean-field or the single-state limits, respectively. In the general multistate formalism, nuclear dynamics is represented in terms of a set of individual state-specific trajectories, while in the active state trajectory (AST) approximation, only one single nuclear trajectory on the active state is propagated with its augmented images running on all other states. The AST approximation combines the advantages of consistent nuclear-coupled electronic dynamics in the MM model and the single nuclear trajectory in the trajectory surface hopping (TSH) treatment and therefore may provide a potential alternative to both Ehrenfest and TSH methods. The resulting algorithm features in a consistent description of coupled electronic-nuclear dynamics and excellent numerical stability. The implementation of the MST approach to several benchmark systems involving multiple nonadiabatic transitions and conical intersection shows reasonably good agreement with exact quantum calculations, and the results in both representations are similar in accuracy. The AST treatment also reproduces the exact results reasonably, sometimes even quantitatively well, with a better performance in the adiabatic representation.

A novel simulation theory and model system for multi-field coupling pipe-flow system

NASA Astrophysics Data System (ADS)

Chen, Yang; Jiang, Fan; Cai, Guobiao; Xu, Xu

2017-09-01

Due to the lack of a theoretical basis for multi-field coupling in many system-level models, a novel set of system-level basic equations for flow/heat transfer/combustion coupling is put forward. Then a finite volume model of quasi-1D transient flow field for multi-species compressible variable-cross-section pipe flow is established by discretising the basic equations on spatially staggered grids. Combining with the 2D axisymmetric model for pipe-wall temperature field and specific chemical reaction mechanisms, a finite volume model system is established; a set of specific calculation methods suitable for multi-field coupling system-level research is structured for various parameters in this model; specific modularisation simulation models can be further derived in accordance with specific structures of various typical components in a liquid propulsion system. This novel system can also be used to derive two sub-systems: a flow/heat transfer two-field coupling pipe-flow model system without chemical reaction and species diffusion; and a chemical equilibrium thermodynamic calculation-based multi-field coupling system. The applicability and accuracy of two sub-systems have been verified through a series of dynamic modelling and simulations in earlier studies. The validity of this system is verified in an air-hydrogen combustion sample system. The basic equations and the model system provide a unified universal theory and numerical system for modelling and simulation and even virtual testing of various pipeline systems.

A multi-state trajectory method for non-adiabatic dynamics simulations

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

Tao, Guohua, E-mail: taogh@pkusz.edu.cn

2016-03-07

A multi-state trajectory approach is proposed to describe nuclear-electron coupled dynamics in nonadiabatic simulations. In this approach, each electronic state is associated with an individual trajectory, among which electronic transition occurs. The set of these individual trajectories constitutes a multi-state trajectory, and nuclear dynamics is described by one of these individual trajectories as the system is on the corresponding state. The total nuclear-electron coupled dynamics is obtained from the ensemble average of the multi-state trajectories. A variety of benchmark systems such as the spin-boson system have been tested and the results generated using the quasi-classical version of the method showmore » reasonably good agreement with the exact quantum calculations. Featured in a clear multi-state picture, high efficiency, and excellent numerical stability, the proposed method may have advantages in being implemented to realistic complex molecular systems, and it could be straightforwardly applied to general nonadiabatic dynamics involving multiple states.« less

Electronic and spectroscopic characterizations of SNP isomers

NASA Astrophysics Data System (ADS)

Trabelsi, Tarek; Al Mogren, Muneerah Mogren; Hochlaf, Majdi; Francisco, Joseph S.

2018-02-01

High-level ab initio electronic structure calculations were performed to characterize SNP isomers. In addition to the known linear SNP, cyc-PSN, and linear SPN isomers, we identified a fourth isomer, linear PSN, which is located ˜2.4 eV above the linear SNP isomer. The low-lying singlet and triplet electronic states of the linear SNP and SPN isomers were investigated using a multi-reference configuration interaction method and large basis set. Several bound electronic states were identified. However, their upper rovibrational levels were predicted to pre-dissociate, leading to S + PN, P + NS products, and multi-step pathways were discovered. For the ground states, a set of spectroscopic parameters were derived using standard and explicitly correlated coupled-cluster methods in conjunction with augmented correlation-consistent basis sets extrapolated to the complete basis set limit. We also considered scalar and core-valence effects. For linear isomers, the rovibrational spectra were deduced after generation of their 3D-potential energy surfaces along the stretching and bending coordinates and variational treatments of the nuclear motions.

The calculated rovibronic spectrum of scandium hydride, ScH

NASA Astrophysics Data System (ADS)

Lodi, Lorenzo; Yurchenko, Sergei N.; Tennyson, Jonathan

2015-07-01

The electronic structure of six low-lying electronic states of scandium hydride, X 1Σ+, a 3Δ, b 3Π, A 1Δ, c 3Σ+ and B 1Π, is studied using multi-reference configuration interaction as a function of bond length. Diagonal and off-diagonal dipole moment, spin-orbit coupling and electronic angular momentum curves are also computed. The results are benchmarked against experimental measurements and calculations on atomic scandium. The resulting curves are used to compute a line list of molecular rovibronic transitions for 45ScH.

Development of a Multi-Disciplinary Computing Environment (MDICE)

NASA Technical Reports Server (NTRS)

Kingsley, Gerry; Siegel, John M., Jr.; Harrand, Vincent J.; Lawrence, Charles; Luker, Joel J.

1999-01-01

The growing need for and importance of multi-component and multi-disciplinary engineering analysis has been understood for many years. For many applications, loose (or semi-implicit) coupling is optimal, and allows the use of various legacy codes without requiring major modifications. For this purpose, CFDRC and NASA LeRC have developed a computational environment to enable coupling between various flow analysis codes at several levels of fidelity. This has been referred to as the Visual Computing Environment (VCE), and is being successfully applied to the analysis of several aircraft engine components. Recently, CFDRC and AFRL/VAAC (WL) have extended the framework and scope of VCE to enable complex multi-disciplinary simulations. The chosen initial focus is on aeroelastic aircraft applications. The developed software is referred to as MDICE-AE, an extensible system suitable for integration of several engineering analysis disciplines. This paper describes the methodology, basic architecture, chosen software technologies, salient library modules, and the current status of and plans for MDICE. A fluid-structure interaction application is described in a separate companion paper.

First principle calculations of effective exchange integrals: Comparison between SR (BS) and MR computational results

NASA Astrophysics Data System (ADS)

Yamaguchi, Kizashi; Nishihara, Satomichi; Saito, Toru; Yamanaka, Shusuke; Kitagawa, Yasutaka; Kawakami, Takashi; Yamada, Satoru; Isobe, Hiroshi; Okumura, Mitsutaka

2015-01-01

First principle calculations of effective exchange integrals (J) in the Heisenberg model for diradical species were performed by both symmetry-adapted (SA) multi-reference (MR) and broken-symmetry (BS) single reference (SR) methods. Mukherjee-type (Mk) state specific (SS) MR coupled-cluster (CC) calculations by the use of natural orbital (NO) references of ROHF, UHF, UDFT and CASSCF solutions were carried out to elucidate J values for di- and poly-radical species. Spin-unrestricted Hartree Fock (UHF) based coupled-cluster (CC) computations were also performed to these species. Comparison between UHF-NO(UNO)-MkMRCC and BS UHF-CC computational results indicated that spin-contamination of UHF-CC solutions still remains at the SD level. In order to eliminate the spin contamination, approximate spin-projection (AP) scheme was applied for UCC, and the AP procedure indeed corrected the error to yield good agreement with MkMRCC in energy. The CC double with spin-unrestricted Brueckner's orbital (UBD) was furthermore employed for these species, showing that spin-contamination involved in UHF solutions is largely suppressed, and therefore AP scheme for UBCCD removed easily the rest of spin-contamination. We also performed spin-unrestricted pure- and hybrid-density functional theory (UDFT) calculations of diradical and polyradical species. Three different computational schemes for total spin angular momentums were examined for the AP correction of the hybrid (H) UDFT. HUDFT calculations followed by AP, HUDFT(AP), yielded the S-T gaps that were qualitatively in good agreement with those of MkMRCCSD, UHF-CC(AP) and UB-CC(AP). Thus a systematic comparison among MkMRCCSD, UCC(AP) UBD(AP) and UDFT(AP) was performed concerning with the first principle calculations of J values in di- and poly-radical species. It was found that BS (AP) methods reproduce MkMRCCSD results, indicating their applicability to large exchange coupled systems.

An AB Initio Study of SbH_2 and BiH_2: the Renner Effect, Spin-Orbit Coupling, Local Mode Vibrations and Rovibronic Energy Level Clustering in SbH_2

NASA Astrophysics Data System (ADS)

Ostojic, Bojana; Schwerdtfeger, Peter; Bunker, Phil; Jensen, Per

2016-06-01

We present the results of ab initio calculations for the lower electronic states of the Group 15 (pnictogen) dihydrides, SbH_2 and BiH_2. For each of these molecules the two lowest electronic states become degenerate at linearity and are therefore subject to the Renner effect. Spin-orbit coupling is also strong in these two heavy-element containing molecules. For the lowest two electronic states of SbH_2, we construct the three dimensional potential energy surfaces and corresponding dipole moment and transition moment surfaces by multi-reference configuration interaction techniques. Including both the Renner effect and spin-orbit coupling, we calculate term values and simulate the rovibrational and rovibronic spectra of SbH_2. Excellent agreement is obtained with the results of matrix isolation infrared spectroscopic studies and with gas phase electronic spectroscopic studies in absorption [1,2]. For the heavier dihydride BiH_2 we calculate bending potential curves and the spin-orbit coupling constant for comparison. For SbH_2 we further study the local mode vibrational behavior and the formation of rovibronic energy level clusters in high angular momentum states. [1] X. Wang, P. F. Souter and L. Andrews, J. Phys. Chem. A 107, 4244-4249 (2003) [2] N. Basco and K. K. Lee, Spectroscopy Letters 1, 13-15 (1968)

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.

Self-organized synchronization of digital phase-locked loops with delayed coupling in theory and experiment

PubMed Central

Wetzel, Lucas; Jörg, David J.; Pollakis, Alexandros; Rave, Wolfgang; Fettweis, Gerhard; Jülicher, Frank

2017-01-01

Self-organized synchronization occurs in a variety of natural and technical systems but has so far only attracted limited attention as an engineering principle. In distributed electronic systems, such as antenna arrays and multi-core processors, a common time reference is key to coordinate signal transmission and processing. Here we show how the self-organized synchronization of mutually coupled digital phase-locked loops (DPLLs) can provide robust clocking in large-scale systems. We develop a nonlinear phase description of individual and coupled DPLLs that takes into account filter impulse responses and delayed signal transmission. Our phase model permits analytical expressions for the collective frequencies of synchronized states, the analysis of stability properties and the time scale of synchronization. In particular, we find that signal filtering introduces stability transitions that are not found in systems without filtering. To test our theoretical predictions, we designed and carried out experiments using networks of off-the-shelf DPLL integrated circuitry. We show that the phase model can quantitatively predict the existence, frequency, and stability of synchronized states. Our results demonstrate that mutually delay-coupled DPLLs can provide robust and self-organized synchronous clocking in electronic systems. PMID:28207779

Multi-path variational transition state theory for chemical reaction rates of complex polyatomic species: ethanol + OH reactions.

PubMed

Zheng, Jingjing; Truhlar, Donald G

2012-01-01

Complex molecules often have many structures (conformations) of the reactants and the transition states, and these structures may be connected by coupled-mode torsions and pseudorotations; some but not all structures may have hydrogen bonds in the transition state or reagents. A quantitative theory of the reaction rates of complex molecules must take account of these structures, their coupled-mode nature, their qualitatively different character, and the possibility of merging reaction paths at high temperature. We have recently developed a coupled-mode theory called multi-structural variational transition state theory (MS-VTST) and an extension, called multi-path variational transition state theory (MP-VTST), that includes a treatment of the differences in the multi-dimensional tunneling paths and their contributions to the reaction rate. The MP-VTST method was presented for unimolecular reactions in the original paper and has now been extended to bimolecular reactions. The MS-VTST and MP-VTST formulations of variational transition state theory include multi-faceted configuration-space dividing surfaces to define the variational transition state. They occupy an intermediate position between single-conformation variational transition state theory (VTST), which has been used successfully for small molecules, and ensemble-averaged variational transition state theory (EA-VTST), which has been used successfully for enzyme kinetics. The theories are illustrated and compared here by application to three thermal rate constants for reactions of ethanol with hydroxyl radical--reactions with 4, 6, and 14 saddle points.

Global solutions to a class of multi-species reaction-diffusion systems with cross-diffusions arising in population dynamics

NASA Astrophysics Data System (ADS)

Wen, Zijuan; Fu, Shengmao

2009-08-01

In this paper, an n-species strongly coupled cooperating diffusive system is considered in a bounded smooth domain, subject to homogeneous Neumann boundary conditions. Employing the method of energy estimates, we obtain some conditions on the diffusion matrix and inter-specific cooperatives to ensure the global existence and uniform boundedness of a nonnegative solution. The globally asymptotical stability of the constant positive steady state is also discussed. As a consequence, all the results hold true for multi-species Lotka-Volterra type competition model and prey-predator model.

Electronic Structures of Anti-Ferromagnetic Tetraradicals: Ab Initio and Semi-Empirical Studies.

PubMed

Zhang, Dawei; Liu, Chungen

2016-04-12

The energy relationships and electronic structures of the lowest-lying spin states in several anti-ferromagnetic tetraradical model systems are studied with high-level ab initio and semi-empirical methods. The Full-CI method (FCI), the complete active space second-order perturbation theory (CASPT2), and the n-electron valence state perturbation theory (NEVPT2) are employed to obtain reference results. By comparing the energy relationships predicted from the Heisenberg and Hubbard models with ab initio benchmarks, the accuracy of the widely used Heisenberg model for anti-ferromagnetic spin-coupling in low-spin polyradicals is cautiously tested in this work. It is found that the strength of electron correlation (|U/t|) concerning anti-ferromagnetically coupled radical centers could range widely from strong to moderate correlation regimes and could become another degree of freedom besides the spin multiplicity. Accordingly, the Heisenberg-type model works well in the regime of strong correlation, which reproduces well the energy relationships along with the wave functions of all the spin states. In moderately spin-correlated tetraradicals, the results of the prototype Heisenberg model deviate severely from those of multi-reference electron correlation ab initio methods, while the extended Heisenberg model, containing four-body terms, can introduce reasonable corrections and maintains its accuracy in this condition. In the weak correlation regime, both the prototype Heisenberg model and its extended forms containing higher-order correction terms will encounter difficulties. Meanwhile, the Hubbard model shows balanced accuracy from strong to weak correlation cases and can reproduce qualitatively correct electronic structures, which makes it more suitable for the study of anti-ferromagnetic coupling in polyradical systems.

Universal state-selective corrections to multireference coupled-cluster theories with single and double excitations

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

Brabec, Jiri; van Dam, Hubertus JJ; Pittner, Jiri

2012-03-28

The recently proposed Universal State-Selective (USS) corrections [K. Kowalski, J. Chem. Phys. 134, 194107 (2011)] to approximate Multi-Reference Coupled Cluster (MRCC) energies can be commonly applied to any type of MRCC theory based on the Jeziorski-Monkhorst [B. Jeziorski, H.J. Monkhorst, Phys. Rev. A 24, 1668 (1981)] exponential Ansatz. In this letter we report on the performance of a simple USS correction to the Brillouin-Wigner MRCC (BW-MRCC) formalism employing single and double excitations (BW-MRCCSD). It is shown that the resulting formalism (USS-BW-MRCCSD), which uses the manifold of single and double excitations to construct the correction, can be related to a posteriorimore » corrections utilized in routine BW-MRCCSD calculations. In several benchmark calculations we compare the results of the USS-BW-MRCCSD method with results of the BW-MRCCSD approach employing a posteriori corrections and with results obtained with the Full Configuration Interaction (FCI) method.« less

Dynamics of a network of phase oscillators with plastic couplings

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

Nekorkin, V. I.; Kasatkin, D. V.; Moscow Institute of Physics and Technology

The processes of synchronization and phase cluster formation are investigated in a complex network of dynamically coupled phase oscillators. Coupling weights evolve dynamically depending on the phase relations between the oscillators. It is shown that the network exhibits several types of behavior: the globally synchronized state, two-cluster and multi-cluster states, different synchronous states with a fixed phase relationship between the oscillators and chaotic desynchronized state.

Communication: Density functional theory model for multi-reference systems based on the exact-exchange hole normalization

NASA Astrophysics Data System (ADS)

Laqua, Henryk; Kussmann, Jörg; Ochsenfeld, Christian

2018-03-01

The correct description of multi-reference electronic ground states within Kohn-Sham density functional theory (DFT) requires an ensemble-state representation, employing fractionally occupied orbitals. However, the use of fractional orbital occupation leads to non-normalized exact-exchange holes, resulting in large fractional-spin errors for conventional approximative density functionals. In this communication, we present a simple approach to directly include the exact-exchange-hole normalization into DFT. Compared to conventional functionals, our model strongly improves the description for multi-reference systems, while preserving the accuracy in the single-reference case. We analyze the performance of our proposed method at the example of spin-averaged atoms and spin-restricted bond dissociation energy surfaces.

Communication: Density functional theory model for multi-reference systems based on the exact-exchange hole normalization.

PubMed

Laqua, Henryk; Kussmann, Jörg; Ochsenfeld, Christian

2018-03-28

The correct description of multi-reference electronic ground states within Kohn-Sham density functional theory (DFT) requires an ensemble-state representation, employing fractionally occupied orbitals. However, the use of fractional orbital occupation leads to non-normalized exact-exchange holes, resulting in large fractional-spin errors for conventional approximative density functionals. In this communication, we present a simple approach to directly include the exact-exchange-hole normalization into DFT. Compared to conventional functionals, our model strongly improves the description for multi-reference systems, while preserving the accuracy in the single-reference case. We analyze the performance of our proposed method at the example of spin-averaged atoms and spin-restricted bond dissociation energy surfaces.

Molecular Line Lists for Scandium and Titanium Hydride Using the DUO Program

NASA Astrophysics Data System (ADS)

Lodi, Lorenzo; Yurchenko, Sergei N.; Tennyson, Jonathan

2015-06-01

Transition-metal-containing (TMC) molecules often have very complex electronic spectra because of their large number of low-lying, interacting electronic states, of the large multi-reference character of the electronic states and of the large magnitude of spin-orbit and relativistic effects. As a result, fully ab initio calculations of line positions and intensities of TMC molecules have an accuracy which is considerably worse than the one usually achievable for molecules made up by main-group atoms only. In this presentation we report on new theoretical line lists for scandium hydride ScH and titanium hydride TiH. Scandium and titanium are the lightest transition metal atoms and by virtue of their small number of valence electrons are amenable to high-level electronic-structure treatments and serve as ideal benchmark systems. We report for both systems energy curves, dipole curves and various coupling curves (including spin-orbit) characterising their electronic spectra up to about 20 000 cm-1. Curves were obtained using Internally-Contracted Multi Reference Configuration Interaction (IC-MRCI) as implemented in the quantum chemistry package MOLPRO. The curves where used for the solution of the coupled-surface ro-vibronic problem using the in-house program DUO. DUO is a newly-developed, general program for the spectroscopy of diatomic molecules and its main functionality will be described. The resulting line lists for ScH and TiH are made available as part of the Exomol project. L. Lodi, S. N. Yurchenko and J. Tennyson, Mol. Phys. (Handy special issue) in press. S. N. Yurchenko, L. Lodi, J. Tennyson and A. V. Stolyarov, Computer Phys. Comms., to be submitted.

Design and Optimization of Multi-Pixel Transition-Edge Sensors for X-Ray Astronomy Applications

NASA Technical Reports Server (NTRS)

Smith, Stephen J.; Adams, Joseph S.; Bandler, Simon R.; Chervenak, James A.; Datesman, Aaron Michael; Eckart, Megan E.; Ewin, Audrey J.; Finkbeiner, Fred M.; Kelley, Richard L.; Kilbourne, Caroline A.;

Iterative learning-based decentralized adaptive tracker for large-scale systems: a digital redesign approach.

PubMed

Tsai, Jason Sheng-Hong; Du, Yan-Yi; Huang, Pei-Hsiang; Guo, Shu-Mei; Shieh, Leang-San; Chen, Yuhua

2011-07-01

In this paper, a digital redesign methodology of the iterative learning-based decentralized adaptive tracker is proposed to improve the dynamic performance of sampled-data linear large-scale control systems consisting of N interconnected multi-input multi-output subsystems, so that the system output will follow any trajectory which may not be presented by the analytic reference model initially. To overcome the interference of each sub-system and simplify the controller design, the proposed model reference decentralized adaptive control scheme constructs a decoupled well-designed reference model first. Then, according to the well-designed model, this paper develops a digital decentralized adaptive tracker based on the optimal analog control and prediction-based digital redesign technique for the sampled-data large-scale coupling system. In order to enhance the tracking performance of the digital tracker at specified sampling instants, we apply the iterative learning control (ILC) to train the control input via continual learning. As a result, the proposed iterative learning-based decentralized adaptive tracker not only has robust closed-loop decoupled property but also possesses good tracking performance at both transient and steady state. Besides, evolutionary programming is applied to search for a good learning gain to speed up the learning process of ILC. Copyright © 2011 ISA. Published by Elsevier Ltd. All rights reserved.

Ultrafast dynamics of multi-exciton state coupled to coherent vibration in zinc chlorin aggregates for artificial photosynthesis.

PubMed

Shi, Tongchao; Liu, Zhengzheng; Miyatake, Tomohiro; Tamiaki, Hitoshi; Kobayashi, Takayoshi; Zhang, Zeyu; Du, Juan; Leng, Yuxin

2017-11-27

Ultrafast vibronic dynamics induced by the interaction of the Frenkel exciton with the coherent molecular vibrations in a layer-structured zinc chlorin aggregates prepared for artificial photosynthesis have been studied by 7.1 fs real-time vibrational spectroscopy with multi-spectrum detection. The fast decay of 100 ± 5fs is ascribed to the relaxation from the higher multi-exciton state (MES) to the one-exciton state, and the slow one of 863 ± 70fs is assigned to the relaxation from Q-exciton state to the dark nonfluorescent charge-transfer (CT) state, respectively. In addition, the wavelength dependences of the exciton-vibration coupling strength are found to follow the zeroth derivative of the transient absorption spectra of the exciton. It could be explained in term of the transition dipole moment modulated by dynamic intensity borrowing between the B transition and the Q transition through the vibronic interactions.

The charger transfer electronic coupling in diabatic perspective: A multi-state density functional theory study

NASA Astrophysics Data System (ADS)

Guo, Xinwei; Qu, Zexing; Gao, Jiali

2018-01-01

The multi-state density functional theory (MSDFT) provides a convenient way to estimate electronic coupling of charge transfer processes based on a diabatic representation. Its performance has been benchmarked against the HAB11 database with a mean unsigned error (MUE) of 17 meV between MSDFT and ab initio methods. The small difference may be attributed to different representations, diabatic from MSDFT and adiabatic from ab initio calculations. In this discussion, we conclude that MSDFT provides a general and efficient way to estimate the electronic coupling for charge-transfer rate calculations based on the Marcus-Hush model.

Functional selectivity of G-protein-coupled receptors: from recombinant systems to native human cells.

PubMed

Seifert, Roland

2013-10-01

In the mid 1990s, it was assumed that a two-state model, postulating an inactive (R) state and an active (R*) state provides the molecular basis for GPCR activation. However, it became clear that this model could not accommodate many experimental observations. Accordingly, the two-state model was superseded by a multi-state model according to which any given ligand stabilizes a unique receptor conformation with distinct capabilities of activating down-stream G-proteins and β-arrestin. Much of this research was conducted with the β2-adrenoceptor in recombinant systems. At the molecular level, there is now no doubt anymore that ligand-specific receptor conformations, also referred to as functional selectivity, exist. This concept holds great potential for drug discovery in terms of developing drugs with higher selectivity for specific cells and/or cell functions and fewer side effects. A major challenge is the analysis for functional selectivity in native cells. Here, I discuss our current knowledge on functional selectivity of three representative GPCRs, the β2-adrenoceptor and the histamine H2- and H4-receptors, in recombinant systems and native human cells. Studies with human neutrophils and eosinophils support the concept of functional selectivity. A major strategy for the analysis of functional selectivity in native cells is to generate complete concentration/response curves with a large set of structurally diverse ligands for multiple parameters. Next, correlations of potencies and efficacies are analyzed, and deviations of the correlations from linearity are indicative for functional selectivity. Additionally, pharmacological inhibitors are used to dissect cell functions from each other. Copyright © 2013 Elsevier Inc. All rights reserved.

Diabatization for Time-Dependent Density Functional Theory: Exciton Transfers and Related Conical Intersections.

PubMed

Tamura, Hiroyuki

2016-11-23

Intermolecular exciton transfers and related conical intersections are analyzed by diabatization for time-dependent density functional theory. The diabatic states are expressed as a linear combination of the adiabatic states so as to emulate the well-defined reference states. The singlet exciton coupling calculated by the diabatization scheme includes contributions from the Coulomb (Förster) and electron exchange (Dexter) couplings. For triplet exciton transfers, the Dexter coupling, charge transfer integral, and diabatic potentials of stacked molecules are calculated for analyzing direct and superexchange pathways. We discuss some topologies of molecular aggregates that induce conical intersections on the vanishing points of the exciton coupling, namely boundary of H- and J-aggregates and T-shape aggregates, as well as canceled exciton coupling to the bright state of H-aggregate, i.e., selective exciton transfer to the dark state. The diabatization scheme automatically accounts for the Berry phase by fixing the signs of reference states while scanning the coordinates.

Rapid determination of 237Np in soil samples by multi-collector inductively-coupled plasma mass spectrometry and gamma spectrometry.

PubMed

Yi, Xiaowei; Shi, Yanmei; Xu, Jiang; He, Xiaobing; Zhang, Haitao; Lin, Jianfeng

A radiochemical procedure is developed for the determination of 237 Np in soil with multi-collector inductively-coupled plasma mass spectrometry (MC-ICP-MS) and gamma-spectrometry. 239 Np (milked from 243 Am) was used as an isotopic tracer for chemical yield determination. The neptunium in the soil is separated by thenoyl-trifluoracetone extraction from 1 M HNO 3 solution after reducing Np to Np(IV) with ferrous sulfamate, and then purified with Dowex 1 × 2 anion exchange resin. 239 Np in the resulting solution is measured with gamma-spectrometry for chemical yield determination while the 237 Np is measured with MC-ICP-MS. Measurement results for soil samples are presented together with those for two reference samples. By comparing the determined value with the reference value of the 237 Np activity concentration, the feasibility of the procedure was validated.

The multi-reference retaining the excitation degree perturbation theory: A size-consistent, unitary invariant, and rapidly convergent wavefunction based ab initio approach

NASA Astrophysics Data System (ADS)

Fink, Reinhold F.

2009-02-01

The retaining the excitation degree (RE) partitioning [R.F. Fink, Chem. Phys. Lett. 428 (2006) 461(20 September)] is reformulated and applied to multi-reference cases with complete active space (CAS) reference wave functions. The generalised van Vleck perturbation theory is employed to set up the perturbation equations. It is demonstrated that this leads to a consistent and well defined theory which fulfils all important criteria of a generally applicable ab initio method: The theory is proven numerically and analytically to be size-consistent and invariant with respect to unitary orbital transformations within the inactive, active and virtual orbital spaces. In contrast to most previously proposed multi-reference perturbation theories the necessary condition for a proper perturbation theory to fulfil the zeroth order perturbation equation is exactly satisfied with the RE partitioning itself without additional projectors on configurational spaces. The theory is applied to several excited states of the benchmark systems CH2 , SiH2 , and NH2 , as well as to the lowest states of the carbon, nitrogen and oxygen atoms. In all cases comparisons are made with full configuration interaction results. The multi-reference (MR)-RE method is shown to provide very rapidly converging perturbation series. Energy differences between states of similar configurations converge even faster.

In vitro evaluation of genotoxic effects under magnetic resonant coupling wireless power transfer.

PubMed

Mizuno, Kohei; Shinohara, Naoki; Miyakoshi, Junji

2015-04-07

Wireless power transfer (WPT) technology using the resonant coupling phenomenon has been widely studied, but there are very few studies concerning the possible relationship between WPT exposure and human health. In this study, we investigated whether exposure to magnetic resonant coupling WPT has genotoxic effects on WI38VA13 subcloned 2RA human fibroblast cells. WPT exposure was performed using a helical coil-based exposure system designed to transfer power with 85.4% efficiency at a 12.5-MHz resonant frequency. The magnetic field at the positions of the cell culture dishes is approximately twice the reference level for occupational exposure as stated in the International Commission on Non-Ionizing Radiation Protection (ICNIRP) guidelines. The specific absorption rate at the positions of the cell culture dishes matches the respective reference levels stated in the ICNIRP guidelines. For assessment of genotoxicity, we studied cell growth, cell cycle distribution, DNA strand breaks using the comet assay, micronucleus formation, and hypoxanthine-guanine phosphoribosyltransferase (HPRT) gene mutation, and did not detect any significant effects between the WPT-exposed cells and control cells. Our results suggest that WPT exposure under the conditions of the ICNIRP guidelines does not cause detectable cellular genotoxicity.

Multi-temperature model derived from state-to-state kinetics for hypersonic entry in Jupiter atmosphere

NASA Astrophysics Data System (ADS)

Colonna, G.; D'Ambrosio, D.; D'Ammando, G.; Pietanza, L. D.; Capitelli, M.

2014-12-01

A state-to-state model of H2/He plasmas coupling the master equations for internal distributions of heavy species with the transport equation for the free electrons has been used as a basis for implementing a multi-temperature kinetic model. In the multi-temperature model internal distributions of heavy particles are Boltzmann, the electron energy distribution function is Maxwell, and the rate coefficients of the elementary processes become a function of local temperatures associated to the relevant equilibrium distributions. The state-to-state and multi-temperature models have been compared in the case of a homogenous recombining plasma, reproducing the conditions met during supersonic expansion though converging-diverging nozzles.

Bridging single and multireference coupled cluster theories with universal state selective formalism

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

Bhaskaran-Nair, Kiran; Kowalski, Karol

2013-05-28

The universal state selective (USS) multireference approach is used to construct new energy functionals which offers a unique possibility of bridging single and multireference coupled cluster theories (SR/MRCC). These functionals, which can be used to develop iterative and non-iterative approaches, utilize a special form of the trial wavefunctions, which assure additive separability (or size-consistency) of the USS energies in the non-interacting subsystem limit. When the USS formalism is combined with approximate SRCC theories, the resulting formalism can be viewed as a size-consistent version of the method of moments of coupled cluster equations (MMCC) employing a MRCC trial wavefunction. Special casesmore » of the USS formulations, which utilize single reference state specific CC (V.V. Ivanov, D.I. Lyakh, L. Adamowicz, Phys. Chem. Chem. Phys. 11, 2355 (2009)) and tailored CC (T. Kinoshita, O. Hino, R.J. Bartlett, J. Chem. Phys. 123, 074106 (2005)) expansions are also discussed.« less

MkMRCC, APUCC and APUBD approaches to 1,n-didehydropolyene diradicals: the nature of through-bond exchange interactions

NASA Astrophysics Data System (ADS)

Nishihara, Satomichi; Saito, Toru; Yamanaka, Shusuke; Kitagawa, Yasutaka; Kawakami, Takashi; Okumura, Mitsutaka; Yamaguchi, Kizashi

2010-10-01

Mukherjee-type (Mk) state specific (SS) multi-reference (MR) coupled-cluster (CC) calculations of 1,n-didehydropolyene diradicals were carried out to elucidate singlet-triplet energy gaps via through-bond coupling between terminal radicals. Spin-unrestricted Hartree-Fock (UHF) based coupled-cluster (CC) computations of these diradicals were also performed. Comparison between symmetry-adapted MkMRCC and broken-symmetry (BS) UHF-CC computational results indicated that spin-contamination error of UHF-CC solutions was left at the SD level, although it had been thought that this error was negligible for the CC scheme in general. In order to eliminate the spin contamination error, approximate spin-projection (AP) scheme was applied for UCC, and the AP procedure indeed eliminated the error to yield good agreement with MRCC in energy. The CCD with spin-unrestricted Brueckner's orbital (UB) was also employed for these polyene diradicals, showing that large spin-contamination errors at UHF solutions are dramatically improved, and therefore AP scheme for UBD removed easily the rest of spin-contaminations. Pure- and hybrid-density functional theory (DFT) calculations of the species were also performed. Three different computational schemes for total spin angular momentums were examined for the AP correction of the hybrid DFT. The AP DFT calculations yielded the singlet-triplet energy gaps that were in good agreement with those of MRCC, AP UHF-CC and AP UB-CC. Chemical indices such as the diradical character were calculated with all these methods. Implications of the present computational results are discussed in relation to previous RMRCC calculations of diradical species and BS calculations of large exchange coupled systems.

FY 2016 Status Report on the Modeling of the M8 Calibration Series using MAMMOTH

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

Baker, Benjamin Allen; Ortensi, Javier; DeHart, Mark David

2016-09-01

This report provides a summary of the progress made towards validating the multi-physics reactor analysis application MAMMOTH using data from measurements performed at the Transient Reactor Test facility, TREAT. The work completed consists of a series of comparisons of TREAT element types (standard and control rod assemblies) in small geometries as well as slotted mini-cores to reference Monte Carlo simulations to ascertain the accuracy of cross section preparation techniques. After the successful completion of these smaller problems, a full core model of the half slotted core used in the M8 Calibration series was assembled. Full core MAMMOTH simulations were comparedmore » to Serpent reference calculations to assess the cross section preparation process for this larger configuration. As part of the validation process the M8 Calibration series included a steady state wire irradiation experiment and coupling factors for the experiment region. The shape of the power distribution obtained from the MAMMOTH simulation shows excellent agreement with the experiment. Larger differences were encountered in the calculation of the coupling factors, but there is also great uncertainty on how the experimental values were obtained. Future work will focus on resolving some of these differences.« less

Singlet fission in linear chains of molecules

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

Ambrosio, Francesco, E-mail: F.Ambrosio@warwick.ac.uk, E-mail: A.Troisi@warwick.ac.uk; Troisi, Alessandro, E-mail: F.Ambrosio@warwick.ac.uk, E-mail: A.Troisi@warwick.ac.uk

2014-11-28

We develop a model configuration interaction Hamiltonian to study the electronic structure of a chain of molecules undergoing singlet fission. We first consider models for dimer and trimer and then we use a matrix partitioning technique to build models of arbitrary size able to describe the relevant electronic structure for singlet fission in linear aggregates. We find that the multi-excitonic state (ME) is stabilized at short inter-monomer distance and the extent of this stabilization depends upon the size of orbital coupling between neighboring monomers. We also find that the coupling between ME states located on different molecules is extremely smallmore » leading to bandwidths in the order of ∼10 meV. This observation suggests that multi-exciton states are extremely localized by electron-phonon coupling and that singlet fission involves the transition between a relatively delocalized Frenkel exciton and a strongly localized multi-exciton state. We adopt the methodology commonly used to study non-radiative transitions to describe the singlet fission dynamics in these aggregates and we discuss the limit of validity of the approach. The results indicate that the phenomenology of singlet fission in molecular crystals is different in many important ways from what is observed in isolated dimers.« less

Towards Optimal Connectivity on Multi-layered Networks.

PubMed

Chen, Chen; He, Jingrui; Bliss, Nadya; Tong, Hanghang

2017-10-01

Networks are prevalent in many high impact domains. Moreover, cross-domain interactions are frequently observed in many applications, which naturally form the dependencies between different networks. Such kind of highly coupled network systems are referred to as multi-layered networks , and have been used to characterize various complex systems, including critical infrastructure networks, cyber-physical systems, collaboration platforms, biological systems and many more. Different from single-layered networks where the functionality of their nodes is mainly affected by within-layer connections, multi-layered networks are more vulnerable to disturbance as the impact can be amplified through cross-layer dependencies, leading to the cascade failure to the entire system. To manipulate the connectivity in multi-layered networks, some recent methods have been proposed based on two-layered networks with specific types of connectivity measures. In this paper, we address the above challenges in multiple dimensions. First, we propose a family of connectivity measures (SUBLINE) that unifies a wide range of classic network connectivity measures. Third, we reveal that the connectivity measures in SUBLINE family enjoy diminishing returns property , which guarantees a near-optimal solution with linear complexity for the connectivity optimization problem. Finally, we evaluate our proposed algorithm on real data sets to demonstrate its effectiveness and efficiency.

Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces

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

Venghaus, Florian; Eisfeld, Wolfgang, E-mail: wolfgang.eisfeld@uni-bielefeld.de

2016-03-21

Robust diabatization techniques are key for the development of high-dimensional coupled potential energy surfaces (PESs) to be used in multi-state quantum dynamics simulations. In the present study we demonstrate that, besides the actual diabatization technique, common problems with the underlying electronic structure calculations can be the reason why a diabatization fails. After giving a short review of the theoretical background of diabatization, we propose a method based on the block-diagonalization to analyse the electronic structure data. This analysis tool can be used in three different ways: First, it allows to detect issues with the ab initio reference data and ismore » used to optimize the setup of the electronic structure calculations. Second, the data from the block-diagonalization are utilized for the development of optimal parametrized diabatic model matrices by identifying the most significant couplings. Third, the block-diagonalization data are used to fit the parameters of the diabatic model, which yields an optimal initial guess for the non-linear fitting required by standard or more advanced energy based diabatization methods. The new approach is demonstrated by the diabatization of 9 electronic states of the propargyl radical, yielding fully coupled full-dimensional (12D) PESs in closed form.« less

Practical Methods for Including Torsional Anharmonicity in Thermochemical Calculations on Complex Molecules: The Internal-Coordinate Multi-Structural Approximation

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

Zheng, J.; Yu, T.; Papajak, E.

2011-01-01

Many methods for correcting harmonic partition functions for the presence of torsional motions employ some form of one-dimensional torsional treatment to replace the harmonic contribution of a specific normal mode. However, torsions are often strongly coupled to other degrees of freedom, especially other torsions and low-frequency bending motions, and this coupling can make assigning torsions to specific normal modes problematic. Here, we present a new class of methods, called multi-structural (MS) methods, that circumvents the need for such assignments by instead adjusting the harmonic results by torsional correction factors that are determined using internal coordinates. We present three versions ofmore » the MS method: (i) MS-AS based on including all structures (AS), i.e., all conformers generated by internal rotations; (ii) MS-ASCB based on all structures augmented with explicit conformational barrier (CB) information, i.e., including explicit calculations of all barrier heights for internal-rotation barriers between the conformers; and (iii) MS-RS based on including all conformers generated from a reference structure (RS) by independent torsions. In the MS-AS scheme, one has two options for obtaining the local periodicity parameters, one based on consideration of the nearly separable limit and one based on strongly coupled torsions. The latter involves assigning the local periodicities on the basis of Voronoi volumes. The methods are illustrated with calculations for ethanol, 1-butanol, and 1-pentyl radical as well as two one-dimensional torsional potentials. The MS-AS method is particularly interesting because it does not require any information about conformational barriers or about the paths that connect the various structures.« less

Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: the internal-coordinate multi-structural approximation.

PubMed

Zheng, Jingjing; Yu, Tao; Papajak, Ewa; Alecu, I M; Mielke, Steven L; Truhlar, Donald G

2011-06-21

Many methods for correcting harmonic partition functions for the presence of torsional motions employ some form of one-dimensional torsional treatment to replace the harmonic contribution of a specific normal mode. However, torsions are often strongly coupled to other degrees of freedom, especially other torsions and low-frequency bending motions, and this coupling can make assigning torsions to specific normal modes problematic. Here, we present a new class of methods, called multi-structural (MS) methods, that circumvents the need for such assignments by instead adjusting the harmonic results by torsional correction factors that are determined using internal coordinates. We present three versions of the MS method: (i) MS-AS based on including all structures (AS), i.e., all conformers generated by internal rotations; (ii) MS-ASCB based on all structures augmented with explicit conformational barrier (CB) information, i.e., including explicit calculations of all barrier heights for internal-rotation barriers between the conformers; and (iii) MS-RS based on including all conformers generated from a reference structure (RS) by independent torsions. In the MS-AS scheme, one has two options for obtaining the local periodicity parameters, one based on consideration of the nearly separable limit and one based on strongly coupled torsions. The latter involves assigning the local periodicities on the basis of Voronoi volumes. The methods are illustrated with calculations for ethanol, 1-butanol, and 1-pentyl radical as well as two one-dimensional torsional potentials. The MS-AS method is particularly interesting because it does not require any information about conformational barriers or about the paths that connect the various structures.

Minimal gain marching schemes: searching for unstable steady-states with unsteady solvers

NASA Astrophysics Data System (ADS)

de S. Teixeira, Renan; S. de B. Alves, Leonardo

2017-12-01

Reference solutions are important in several applications. They are used as base states in linear stability analyses as well as initial conditions and reference states for sponge zones in numerical simulations, just to name a few examples. Their accuracy is also paramount in both fields, leading to more reliable analyses and efficient simulations, respectively. Hence, steady-states usually make the best reference solutions. Unfortunately, standard marching schemes utilized for accurate unsteady simulations almost never reach steady-states of unstable flows. Steady governing equations could be solved instead, by employing Newton-type methods often coupled with continuation techniques. However, such iterative approaches do require large computational resources and very good initial guesses to converge. These difficulties motivated the development of a technique known as selective frequency damping (SFD) (Åkervik et al. in Phys Fluids 18(6):068102, 2006). It adds a source term to the unsteady governing equations that filters out the unstable frequencies, allowing a steady-state to be reached. This approach does not require a good initial condition and works well for self-excited flows, where a single nonzero excitation frequency is selected by either absolute or global instability mechanisms. On the other hand, it seems unable to damp stationary disturbances. Furthermore, flows with a broad unstable frequency spectrum might require the use of multiple filters, which delays convergence significantly. Both scenarios appear in convectively, absolutely or globally unstable flows. An alternative approach is proposed in the present paper. It modifies the coefficients of a marching scheme in such a way that makes the absolute value of its linear gain smaller than one within the required unstable frequency spectra, allowing the respective disturbance amplitudes to decay given enough time. These ideas are applied here to implicit multi-step schemes. A few chosen test cases shows that they enable convergence toward solutions that are unstable to stationary and oscillatory disturbances, with either a single or multiple frequency content. Finally, comparisons with SFD are also performed, showing significant reduction in computer cost for complex flows by using the implicit multi-step MGM schemes.

Para-hydrogen raser delivers sub-millihertz resolution in nuclear magnetic resonance

NASA Astrophysics Data System (ADS)

Suefke, Martin; Lehmkuhl, Sören; Liebisch, Alexander; Blümich, Bernhard; Appelt, Stephan

2017-06-01

The precision of nuclear magnetic resonance spectroscopy (NMR) is limited by the signal-to-noise ratio, the measurement time Tm and the linewidth Δν = 1/(πT2). Overcoming the T 2 limit is possible if the nuclear spins of a molecule emit continuous radio waves. Lasers and masers are self-organized systems which emit coherent radiation in the optical and micro-wave regime. Both are based on creating a population inversion of specific energy states. Here we show continuous oscillations of proton spins of organic molecules in the radiofrequency regime (raser). We achieve this by coupling a population inversion created through signal amplification by reversible exchange (SABRE) to a high-quality-factor resonator. For the case of 15N labelled molecules, we observe multi-mode raser activity, which reports different spin quantum states. The corresponding 1H-15N J-coupled NMR spectra exhibit unprecedented sub-millihertz resolution and can be explained assuming two-spin ordered quantum states. Our findings demonstrate a substantial improvement in the frequency resolution of NMR.

Cross-frequency coupling in real and virtual brain networks

PubMed Central

Jirsa, Viktor; Müller, Viktor

2013-01-01

Information processing in the brain is thought to rely on the convergence and divergence of oscillatory behaviors of widely distributed brain areas. This information flow is captured in its simplest form via the concepts of synchronization and desynchronization and related metrics. More complex forms of information flow are transient synchronizations and multi-frequency behaviors with metrics related to cross-frequency coupling (CFC). It is supposed that CFC plays a crucial role in the organization of large-scale networks and functional integration across large distances. In this study, we describe different CFC measures and test their applicability in simulated and real electroencephalographic (EEG) data obtained during resting state. For these purposes, we derive generic oscillator equations from full brain network models. We systematically model and simulate the various scenarios of CFC under the influence of noise to obtain biologically realistic oscillator dynamics. We find that (i) specific CFC-measures detect correctly in most cases the nature of CFC under noise conditions, (ii) bispectrum (BIS) and bicoherence (BIC) correctly detect the CFCs in simulated data, (iii) empirical resting state EEG show a prominent delta-alpha CFC as identified by specific CFC measures and the more classic BIS and BIC. This coupling was mostly asymmetric (directed) and generally higher in the eyes closed (EC) than in the eyes open (EO) condition. In conjunction, these two sets of measures provide a powerful toolbox to reveal the nature of couplings from experimental data and as such allow inference on the brain state dependent information processing. Methodological advantages of using CFC measures and theoretical significance of delta and alpha interactions during resting and other brain states are discussed. PMID:23840188

Multiband multi-echo imaging of simultaneous oxygenation and flow timeseries for resting state connectivity.

PubMed

Cohen, Alexander D; Nencka, Andrew S; Lebel, R Marc; Wang, Yang

2017-01-01

A novel sequence has been introduced that combines multiband imaging with a multi-echo acquisition for simultaneous high spatial resolution pseudo-continuous arterial spin labeling (ASL) and blood-oxygenation-level dependent (BOLD) echo-planar imaging (MBME ASL/BOLD). Resting-state connectivity in healthy adult subjects was assessed using this sequence. Four echoes were acquired with a multiband acceleration of four, in order to increase spatial resolution, shorten repetition time, and reduce slice-timing effects on the ASL signal. In addition, by acquiring four echoes, advanced multi-echo independent component analysis (ME-ICA) denoising could be employed to increase the signal-to-noise ratio (SNR) and BOLD sensitivity. Seed-based and dual-regression approaches were utilized to analyze functional connectivity. Cerebral blood flow (CBF) and BOLD coupling was also evaluated by correlating the perfusion-weighted timeseries with the BOLD timeseries. These metrics were compared between single echo (E2), multi-echo combined (MEC), multi-echo combined and denoised (MECDN), and perfusion-weighted (PW) timeseries. Temporal SNR increased for the MECDN data compared to the MEC and E2 data. Connectivity also increased, in terms of correlation strength and network size, for the MECDN compared to the MEC and E2 datasets. CBF and BOLD coupling was increased in major resting-state networks, and that correlation was strongest for the MECDN datasets. These results indicate our novel MBME ASL/BOLD sequence, which collects simultaneous high-resolution ASL/BOLD data, could be a powerful tool for detecting functional connectivity and dynamic neurovascular coupling during the resting state. The collection of more than two echoes facilitates the use of ME-ICA denoising to greatly improve the quality of resting state functional connectivity MRI.

A state-specific approach to multireference coupled electron-pair approximation like methods: Development and applications

NASA Astrophysics Data System (ADS)

Chattopadhyay, Sudip; Pahari, Dola; Mukherjee, Debashis; Mahapatra, Uttam Sinha

2004-04-01

The traditional multireference (MR) coupled-cluster (CC) methods based on the effective Hamiltonian are often beset by the problem of intruder states, and are not suitable for studying potential energy surface (PES) involving real or avoided curve crossing. State-specific MR-based approaches obviate this limitation. The state-specific MRCC (SS-MRCC) method developed some years ago [Mahapatra et al., J. Chem. Phys. 110, 6171 (1999)] can handle quasidegeneracy of varying degrees over a wide range of PES, including regions of real or avoided curve-crossing. Motivated by its success, we have suggested and explored in this paper a suite of physically motivated coupled electron-pair approximations (SS-MRCEPA) like methods, which are designed to capture the essential strength of the parent SS-MRCC method without significant sacrificing its accuracy. These SS-MRCEPA theories, like their CC counterparts, are based on complete active space, treat all the reference functions on the same footing and provide a description of potentially uniform precision of PES of states with varying MR character. The combining coefficients of the reference functions are self-consistently determined along with the cluster amplitudes themselves. The newly developed SS-MRCEPA methods are size-extensive, and are also size-consistent with localized orbitals. Among the various versions, there are two which are invariant with respect to the restricted rotations among doubly occupied and active orbitals separately. Similarity of performance of this latter and the noninvariant versions at the crossing points of the degenerate orbitals imply that the all the methods presented are rather robust with respect to the rotations among degenerate orbitals. Illustrative numerical applications are presented for PES of the ground state of a number of difficult test cases such as the model H4, H8 problems, the insertion of Be into H2, and Li2, where intruders exist and for a state of a molecule such as CH2, with pronounced MR character. Results obtained with SS-MRCEPA methods are found to be comparable in accuracy to the parent SS-MRCC and FCI/large scale CI results throughout the PES, which indicates the efficacy of our SS-MRCEPA methods over a wide range of geometries, despite their neglect of a host of complicated nonlinear terms, even when the traditional MR-based methods based on effective Hamiltonians fail due to intruders.

Adaptive NN Control Using Integral Barrier Lyapunov Functionals for Uncertain Nonlinear Block-Triangular Constraint Systems.

PubMed

Liu, Yan-Jun; Tong, Shaocheng; Chen, C L Philip; Li, Dong-Juan

2017-11-01

A neural network (NN) adaptive control design problem is addressed for a class of uncertain multi-input-multi-output (MIMO) nonlinear systems in block-triangular form. The considered systems contain uncertainty dynamics and their states are enforced to subject to bounded constraints as well as the couplings among various inputs and outputs are inserted in each subsystem. To stabilize this class of systems, a novel adaptive control strategy is constructively framed by using the backstepping design technique and NNs. The novel integral barrier Lyapunov functionals (BLFs) are employed to overcome the violation of the full state constraints. The proposed strategy can not only guarantee the boundedness of the closed-loop system and the outputs are driven to follow the reference signals, but also can ensure all the states to remain in the predefined compact sets. Moreover, the transformed constraints on the errors are used in the previous BLF, and accordingly it is required to determine clearly the bounds of the virtual controllers. Thus, it can relax the conservative limitations in the traditional BLF-based controls for the full state constraints. This conservatism can be solved in this paper and it is for the first time to control this class of MIMO systems with the full state constraints. The performance of the proposed control strategy can be verified through a simulation example.

Stepfamily Enrichment Program: A Preventive Intervention for Remarried Couples

ERIC Educational Resources Information Center

Michaels, Marcia L.

2006-01-01

The Stepfamily Enrichment Program is a multi-couple group intervention intended to help stepfamilies successfully negotiate the early stages of family formation. Theory, research, and clinical findings were integrated in this intervention designed specifically for remarried couples. Emphasis is placed on strengthening and improving family…

Pseudo Jahn-Teller coupling in trioxides XO3(0,1,-1) with 22 and 23 valence electrons

NASA Astrophysics Data System (ADS)

Grein, Friedrich

2013-05-01

D3h and C2v geometries and energies, vertical excitation energies, as well as minimal energy paths as function of the O1(z)-X-O2 angle α were obtained for XO3(0,1,-1) (X = B, Al, Ga; C, Si, Ge; N, P, As; S, Se) molecules and ions with 22 and 23 valence electrons (VE), using density functional theory (DFT), coupled cluster with single and double substitutions with noniterative triple excitations (CCSD(T)), equation of motion (EOM)-CCSD, time-dependent DFT, and multi-reference configuration interaction methods. It is shown that pseudo Jahn-Teller (PJT) coupling increases as the central atom X becomes heavier, due to decreases in excitation energies. As is well known for CO3, the excited 1E' states of the 22 VE systems SiO3, GeO3; NO_3 ^ +, PO3+, AsO3+; BO3-, AlO3-, GaO3- have strong vibronic coupling with the 1A1' ground state via the e' vibrational modes, leading to a C2v minimum around α = 145°. For first and second row X atoms, there is an additional D3h minimum (α = 120°). Interacting excited states have minima around 135°. In the 23 VE systems CO3-, SiO3-; NO3, PO3; SO3+, coupling of the excited 2E' with the 2A2' ground state via the e' mode does not generate a C2v state. Minima of interacting excited states are close to 120°. However, due to very strong PJT coupling, a double-well potential is predicted for GeO3-, AsO3, and SeO3+, with a saddle point at D3h symmetry. Interaction of the b2 highest occupied molecular orbital with the b2 lowest unoccupied molecular orbital, both oxygen lone pair molecular orbitals, is seen as the reason for the C2v stabilization of 22 VE molecules.

A mapping variable ring polymer molecular dynamics study of condensed phase proton-coupled electron transfer

NASA Astrophysics Data System (ADS)

Pierre, Sadrach; Duke, Jessica R.; Hele, Timothy J. H.; Ananth, Nandini

2017-12-01

We investigate the mechanisms of condensed phase proton-coupled electron transfer (PCET) using Mapping-Variable Ring Polymer Molecular Dynamics (MV-RPMD), a recently developed method that employs an ensemble of classical trajectories to simulate nonadiabatic excited state dynamics. Here, we construct a series of system-bath model Hamiltonians for the PCET, where four localized electron-proton states are coupled to a thermal bath via a single solvent mode, and we employ MV-RPMD to simulate state population dynamics. Specifically, for each model, we identify the dominant PCET mechanism, and by comparing against rate theory calculations, we verify that our simulations correctly distinguish between concerted PCET, where the electron and proton transfer together, and sequential PCET, where either the electron or the proton transfers first. This work represents a first application of MV-RPMD to multi-level condensed phase systems; we introduce a modified MV-RPMD expression that is derived using a symmetric rather than asymmetric Trotter discretization scheme and an initialization protocol that uses a recently derived population estimator to constrain trajectories to a dividing surface. We also demonstrate that, as expected, the PCET mechanisms predicted by our simulations are robust to an arbitrary choice of the initial dividing surface.

A quantum retrograde canon: complete population inversion in n 2-state systems

NASA Astrophysics Data System (ADS)

Padan, Alon; Suchowski, Haim

2018-04-01

We present a novel approach for analytically reducing a family of time-dependent multi-state quantum control problems to two-state systems. The presented method translates between {SU}(2)× {SU}(2) related n 2-state systems and two-state systems, such that the former undergo complete population inversion (CPI) if and only if the latter reach specific states. For even n, the method translates any two-state CPI scheme to a family of CPI schemes in n 2-state systems. In particular, facilitating CPI in a four-state system via real time-dependent nearest-neighbors couplings is reduced to facilitating CPI in a two-level system. Furthermore, we show that the method can be used for operator control, and provide conditions for producing several universal gates for quantum computation as an example. In addition, we indicate a basis for utilizing the method in optimal control problems.

Bottom-up construction of artificial molecules for superconducting quantum processors

NASA Astrophysics Data System (ADS)

Poletto, Stefano; Rigetti, Chad; Gambetta, Jay M.; Merkel, Seth; Chow, Jerry M.; Corcoles, Antonio D.; Smolin, John A.; Rozen, Jim R.; Keefe, George A.; Rothwell, Mary B.; Ketchen, Mark B.; Steffen, Matthias

2012-02-01

Recent experiments on transmon qubits capacitively coupled to superconducting 3-dimensional cavities have shown coherence times much longer than transmons coupled to more traditional planar resonators. For the implementation of a quantum processor this approach has clear advantages over traditional techniques but it poses the challenge of scalability. We are currently implementing multi-qubits experiments based on a bottom-up scaling approach. First, transmon qubits are fabricated on individual chips and are independently characterized. Second, an artificial molecule is assembled by selecting a particular set of previously characterized single-transmon chips. We present recent data on a two-qubit artificial molecule constructed in this way. The two qubits are chosen to generate a strong Z-Z interaction by matching the 0-1 transition energy of one qubit with the 1-2 transition of the other. Single qubit manipulations and state tomography cannot be done with ``traditional'' single tone microwave pulses but instead specifically shaped pulses have to be simultaneously applied on both qubits. Coherence times, coupling strength, and optimal pulses for decoupling the two qubits and perform state tomography are presented

Transitions to Synchrony in Coupled Bursting Neurons

NASA Astrophysics Data System (ADS)

Dhamala, Mukeshwar; Jirsa, Viktor K.; Ding, Mingzhou

2004-01-01

Certain cells in the brain, for example, thalamic neurons during sleep, show spike-burst activity. We study such spike-burst neural activity and the transitions to a synchronized state using a model of coupled bursting neurons. In an electrically coupled network, we show that the increase of coupling strength increases incoherence first and then induces two different transitions to synchronized states, one associated with bursts and the other with spikes. These sequential transitions to synchronized states are determined by the zero crossings of the maximum transverse Lyapunov exponents. These results suggest that synchronization of spike-burst activity is a multi-time-scale phenomenon and burst synchrony is a precursor to spike synchrony.

Solid state high resolution multi-spectral imager CCD test phase

NASA Technical Reports Server (NTRS)

1973-01-01

The program consisted of measuring the performance characteristics of charge coupled linear imaging devices, and a study defining a multispectral imaging system employing advanced solid state photodetection techniques.

Extended multi-configuration quasi-degenerate perturbation theory: the new approach to multi-state multi-reference perturbation theory.

PubMed

Granovsky, Alexander A

2011-06-07

The distinctive desirable features, both mathematically and physically meaningful, for all partially contracted multi-state multi-reference perturbation theories (MS-MR-PT) are explicitly formulated. The original approach to MS-MR-PT theory, called extended multi-configuration quasi-degenerate perturbation theory (XMCQDPT), having most, if not all, of the desirable properties is introduced. The new method is applied at the second order of perturbation theory (XMCQDPT2) to the 1(1)A(')-2(1)A(') conical intersection in allene molecule, the avoided crossing in LiF molecule, and the 1(1)A(1) to 2(1)A(1) electronic transition in cis-1,3-butadiene. The new theory has several advantages compared to those of well-established approaches, such as second order multi-configuration quasi-degenerate perturbation theory and multi-state-second order complete active space perturbation theory. The analysis of the prevalent approaches to the MS-MR-PT theory performed within the framework of the XMCQDPT theory unveils the origin of their common inherent problems. We describe the efficient implementation strategy that makes XMCQDPT2 an especially useful general-purpose tool in the high-level modeling of small to large molecular systems. © 2011 American Institute of Physics

MultiLIS: A Description of the System Design and Operational Features.

ERIC Educational Resources Information Center

Kelly, Glen J.; And Others

1988-01-01

Describes development, hardware requirements, and features of the MultiLIS integrated library software package. A system profile provides pricing information, operational characteristics, and technical specifications. Sidebars discuss MultiLIS integration structure, incremental architecture, and NCR Tower Computers. (4 references) (MES)

Model Based Optimal Control, Estimation, and Validation of Lithium-Ion Batteries

NASA Astrophysics Data System (ADS)

Perez, Hector Eduardo

This dissertation focuses on developing and experimentally validating model based control techniques to enhance the operation of lithium ion batteries, safely. An overview of the contributions to address the challenges that arise are provided below. Chapter 1: This chapter provides an introduction to battery fundamentals, models, and control and estimation techniques. Additionally, it provides motivation for the contributions of this dissertation. Chapter 2: This chapter examines reference governor (RG) methods for satisfying state constraints in Li-ion batteries. Mathematically, these constraints are formulated from a first principles electrochemical model. Consequently, the constraints explicitly model specific degradation mechanisms, such as lithium plating, lithium depletion, and overheating. This contrasts with the present paradigm of limiting measured voltage, current, and/or temperature. The critical challenges, however, are that (i) the electrochemical states evolve according to a system of nonlinear partial differential equations, and (ii) the states are not physically measurable. Assuming available state and parameter estimates, this chapter develops RGs for electrochemical battery models. The results demonstrate how electrochemical model state information can be utilized to ensure safe operation, while simultaneously enhancing energy capacity, power, and charge speeds in Li-ion batteries. Chapter 3: Complex multi-partial differential equation (PDE) electrochemical battery models are characterized by parameters that are often difficult to measure or identify. This parametric uncertainty influences the state estimates of electrochemical model-based observers for applications such as state-of-charge (SOC) estimation. This chapter develops two sensitivity-based interval observers that map bounded parameter uncertainty to state estimation intervals, within the context of electrochemical PDE models and SOC estimation. Theoretically, this chapter extends the notion of interval observers to PDE models using a sensitivity-based approach. Practically, this chapter quantifies the sensitivity of battery state estimates to parameter variations, enabling robust battery management schemes. The effectiveness of the proposed sensitivity-based interval observers is verified via a numerical study for the range of uncertain parameters. Chapter 4: This chapter seeks to derive insight on battery charging control using electrochemistry models. Directly using full order complex multi-partial differential equation (PDE) electrochemical battery models is difficult and sometimes impossible to implement. This chapter develops an approach for obtaining optimal charge control schemes, while ensuring safety through constraint satisfaction. An optimal charge control problem is mathematically formulated via a coupled reduced order electrochemical-thermal model which conserves key electrochemical and thermal state information. The Legendre-Gauss-Radau (LGR) pseudo-spectral method with adaptive multi-mesh-interval collocation is employed to solve the resulting nonlinear multi-state optimal control problem. Minimum time charge protocols are analyzed in detail subject to solid and electrolyte phase concentration constraints, as well as temperature constraints. The optimization scheme is examined using different input current bounds, and an insight on battery design for fast charging is provided. Experimental results are provided to compare the tradeoffs between an electrochemical-thermal model based optimal charge protocol and a traditional charge protocol. Chapter 5: Fast and safe charging protocols are crucial for enhancing the practicality of batteries, especially for mobile applications such as smartphones and electric vehicles. This chapter proposes an innovative approach to devising optimally health-conscious fast-safe charge protocols. A multi-objective optimal control problem is mathematically formulated via a coupled electro-thermal-aging battery model, where electrical and aging sub-models depend upon the core temperature captured by a two-state thermal sub-model. The Legendre-Gauss-Radau (LGR) pseudo-spectral method with adaptive multi-mesh-interval collocation is employed to solve the resulting highly nonlinear six-state optimal control problem. Charge time and health degradation are therefore optimally traded off, subject to both electrical and thermal constraints. Minimum-time, minimum-aging, and balanced charge scenarios are examined in detail. Sensitivities to the upper voltage bound, ambient temperature, and cooling convection resistance are investigated as well. Experimental results are provided to compare the tradeoffs between a balanced and traditional charge protocol. Chapter 6: This chapter provides concluding remarks on the findings of this dissertation and a discussion of future work.

Benchmark of Dynamic Electron Correlation Models for Seniority-Zero Wave Functions and Their Application to Thermochemistry.

PubMed

Boguslawski, Katharina; Tecmer, Paweł

2017-12-12

Wave functions restricted to electron-pair states are promising models to describe static/nondynamic electron correlation effects encountered, for instance, in bond-dissociation processes and transition-metal and actinide chemistry. To reach spectroscopic accuracy, however, the missing dynamic electron correlation effects that cannot be described by electron-pair states need to be included a posteriori. In this Article, we extend the previously presented perturbation theory models with an Antisymmetric Product of 1-reference orbital Geminal (AP1roG) reference function that allows us to describe both static/nondynamic and dynamic electron correlation effects. Specifically, our perturbation theory models combine a diagonal and off-diagonal zero-order Hamiltonian, a single-reference and multireference dual state, and different excitation operators used to construct the projection manifold. We benchmark all proposed models as well as an a posteriori Linearized Coupled Cluster correction on top of AP1roG against CR-CC(2,3) reference data for reaction energies of several closed-shell molecules that are extrapolated to the basis set limit. Moreover, we test the performance of our new methods for multiple bond breaking processes in the homonuclear N 2 , C 2 , and F 2 dimers as well as the heteronuclear BN, CO, and CN + dimers against MRCI-SD, MRCI-SD+Q, and CR-CC(2,3) reference data. Our numerical results indicate that the best performance is obtained from a Linearized Coupled Cluster correction as well as second-order perturbation theory corrections employing a diagonal and off-diagonal zero-order Hamiltonian and a single-determinant dual state. These dynamic corrections on top of AP1roG provide substantial improvements for binding energies and spectroscopic properties obtained with the AP1roG approach, while allowing us to approach chemical accuracy for reaction energies involving closed-shell species.

Multi-block analysis coupled to laser-induced breakdown spectroscopy for sorting geological materials from caves.

PubMed

Ammari, Faten; Bassel, Léna; Ferrier, Catherine; Lacanette, Delphine; Chapoulie, Rémy; Bousquet, Bruno

2016-10-01

In this study, multi-block analysis was applied for the first time to LIBS spectra provided by a portable LIBS system (IVEA Solution, France) equipped with three compact Czerny-Turner spectrometers covering the spectral ranges 200-397nm, 398-571nm and 572-1000nm. 41 geological samples taken from a laboratory-cave situated in the "Vézère valley", an area rich with prehistoric sites and decorated caves listed as a UNESCO world heritage in the south west of France, were analyzed. They were composed of limestone and clay considered as underlying supports and of two types of alterations referred as moonmilk and coralloid. Common Components and Specific Weights Analysis (CCSWA) allowed sorting moonmilk and coralloid samples. The loadings revealed higher amounts of magnesium, silicon, aluminum and strontium in coralloids and the saliences emphasized that among the three spectrometers installed in the LIBS instrument used in this work; that covering the range 572-1000nm was less contributive. This new approach for processing LIBS data not only provides good results for sorting geological materials but also clearly reveals which spectral range contains most of the information. This specific advantage of multi-block analysis could lead for some applications to simplify the design and to reduce the size of LIBS instruments. Copyright © 2016 Elsevier B.V. All rights reserved.

Development and application of a multi-targeting reference plasmid as calibrator for analysis of five genetically modified soybean events.

PubMed

Pi, Liqun; Li, Xiang; Cao, Yiwei; Wang, Canhua; Pan, Liangwen; Yang, Litao

2015-04-01

Reference materials are important in accurate analysis of genetically modified organism (GMO) contents in food/feeds, and development of novel reference plasmid is a new trend in the research of GMO reference materials. Herein, we constructed a novel multi-targeting plasmid, pSOY, which contained seven event-specific sequences of five GM soybeans (MON89788-5', A2704-12-3', A5547-127-3', DP356043-5', DP305423-3', A2704-12-5', and A5547-127-5') and sequence of soybean endogenous reference gene Lectin. We evaluated the specificity, limit of detection and quantification, and applicability of pSOY in both qualitative and quantitative PCR analyses. The limit of detection (LOD) was as low as 20 copies in qualitative PCR, and the limit of quantification (LOQ) in quantitative PCR was 10 copies. In quantitative real-time PCR analysis, the PCR efficiencies of all event-specific and Lectin assays were higher than 90%, and the squared regression coefficients (R(2)) were more than 0.999. The quantification bias varied from 0.21% to 19.29%, and the relative standard deviations were from 1.08% to 9.84% in simulated samples analysis. All the results demonstrated that the developed multi-targeting plasmid, pSOY, was a credible substitute of matrix reference materials, and could be used as a reliable reference calibrator in the identification and quantification of multiple GM soybean events.

Generation of mechanical interference fringes by multi-photon counting

NASA Astrophysics Data System (ADS)

Ringbauer, M.; Weinhold, T. J.; Howard, L. A.; White, A. G.; Vanner, M. R.

2018-05-01

Exploring the quantum behaviour of macroscopic objects provides an intriguing avenue to study the foundations of physics and to develop a suite of quantum-enhanced technologies. One prominent path of study is provided by quantum optomechanics which utilizes the tools of quantum optics to control the motion of macroscopic mechanical resonators. Despite excellent recent progress, the preparation of mechanical quantum superposition states remains outstanding due to weak coupling and thermal decoherence. Here we present a novel optomechanical scheme that significantly relaxes these requirements allowing the preparation of quantum superposition states of motion of a mechanical resonator by exploiting the nonlinearity of multi-photon quantum measurements. Our method is capable of generating non-classical mechanical states without the need for strong single-photon coupling, is resilient against optical loss, and offers more favourable scaling against initial mechanical thermal occupation than existing schemes. Moreover, our approach allows the generation of larger superposition states by projecting the optical field onto NOON states. We experimentally demonstrate this multi-photon-counting technique on a mechanical thermal state in the classical limit and observe interference fringes in the mechanical position distribution that show phase super-resolution. This opens a feasible route to explore and exploit quantum phenomena at a macroscopic scale.

Application of the Multi-Doorway Continuum Shell Model to the Magnetic Dipole Strength Distribution in 58Ni

NASA Astrophysics Data System (ADS)

Spangenberger, H.; Beck, F.; Richter, A.

The usual continuum shell model is extended so as to include a statistical treatment of multi-doorway processes. The total configuration space of the nuclear reaction problem is subdivided into the primary doorway states which are coupled by the initial excitation to the nuclear ground state and the secondary doorway states which represent the complicated nature of multi-step reactions. The latter are evaluated within the exciton model which gives the coupling widths between the various finestructure subspaces. This coupling is determined by a statistical factor related to the exciton model and a dynamical factor given by the interaction matrix elements of the interacting excitons. The whole structure defines the multi-doorway continuum shell model. In this work it is applied to the highly fragmented magnetic dipole strength in 58Ni observed in high resolution electron scattering.Translated AbstractAnwendung des Multi-Doorway-Kontinuum-Schalenmodells auf die Verteilung der magnetischen Dipolstärke von 58NiDas Kontinuum-Schalenmodell wurde so erweitert, daß auch statistische Multi-Doorway-Prozesse berücksichtigt werden können. Hierzu wird der Konfigurationsraum unterteilt in den Raum der primären Doorway-Zustände, die direkt aus dem Grundzustand angeregt werden, und den der sekundären Doorway-Zustände, die die komplizierte Struktur der Multi-Step-Reaktionen repräsentieren. Während die primären Doorway-Zustände inclusive ihrer Anregungen mittels üblicher Schalenmodellmethoden beschrieben werden können, werden die sekundären Doorway-Zustände sowie ihre verschiedenen Kopplungen im Rahmen des Exciton-Modells behandelt. Diese Kopplungen sind durch einen aus dem Exciton-Modell resultierenden Faktor sowie durch einen dynamischen Faktor bestimmt, der sich aus dem Matrixelement der wechselwirkenden Excitonen berechnet. Die Struktur der Kopplungen definiert das Multi-Doorway-Kontinuum-Schalenmodell, das hier auf die Beschreibung der stark fragmentierten magnetischen Dipolstärke in 58Ni angewendet wird.

Reference Models for Multi-Layer Tissue Structures

DTIC Science & Technology

2016-09-01

simulation,  finite   element  analysis 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF ABSTRACT 18. NUMBER OF PAGES 19a. NAME OF RESPONSIBLE PERSON USAMRMC...Physiologically realistic, fully specimen-specific, nonlinear reference models. Tasks. Finite element analysis of non-linear mechanics of cadaver...models. Tasks. Finite element analysis of non-linear mechanics of multi-layer tissue regions of human subjects. Deliverables. Partially subject- and

An electrochemical series of redox couples in silicate melts - A review and applications to geochemistry

NASA Technical Reports Server (NTRS)

Schreiber, Henry D.

1987-01-01

An electrochemical series for redox couples in a glass-forming oxide melt is developed. This series is a quantitative numerical scale of reference reduction potentials of the redox couples in a silicate melt that is a model for basaltic magmas. The redox couples are ordered in terms of their reference reduction potentials; the order appears to be relatively independent of the exact melt composition and temperature. Thus, upon calibration to a desired composition, oxygen fugacity, and temperature, this electrochemical series can provide estimates of redox state proportions in basaltic magmas on different planetary bodies. The geochemical electrochemical series can also be used to understand the interrelationship of the redox state of the magma and the presence of volatile species such as oxygen, water, sulfur gases, and carbon gases.

Nonlinear dynamics of the complex multi-scale network

NASA Astrophysics Data System (ADS)

Makarov, Vladimir V.; Kirsanov, Daniil; Goremyko, Mikhail; Andreev, Andrey; Hramov, Alexander E.

2018-04-01

In this paper, we study the complex multi-scale network of nonlocally coupled oscillators for the appearance of chimera states. Chimera is a special state in which, in addition to the asynchronous cluster, there are also completely synchronous parts in the system. We show that the increase of nodes in subgroups leads to the destruction of the synchronous interaction within the common ring and to the narrowing of the chimera region.

Exploiting Many-Body Bus States for Multi-Qubit Entanglement

DTIC Science & Technology

2013-06-06

ancilla qubits . We studied electron-spin-photon coupling in a single-spin double quantum dot embedded in a superconducting stripline cavity. We... qubit to a superconducting stripline cavity,” Xuedong Hu, Yu-xi Liu, and Franco Nori, Phys. Rev. B 86, 035314 (2012). [9] “Controllable exchange...DARPA) EXPLOITING MANY-BODY BUS STATES FOR MULTI- QUBIT ENTANGLEMENT MARK FRIESEN UNIVERSITY OF WISCONSIN SYSTEM 06/06/2013 Final Report

Hippocampal effective synchronization values are not pre-seizure indicator without considering the state of the onset channels

PubMed Central

Shayegh, Farzaneh; Sadri, Saeed; Amirfattahi, Rassoul; Ansari-Asl, Karim; Bellanger, Jean-Jacques; Senhadji, Lotfi

2014-01-01

In this paper, a model-based approach is presented to quantify the effective synchrony between hippocampal areas from depth-EEG signals. This approach is based on the parameter identification procedure of a realistic Multi-Source/Multi-Channel (MSMC) hippocampal model that simulates the function of different areas of hippocampus. In the model it is supposed that the observed signals recorded using intracranial electrodes are generated by some hidden neuronal sources, according to some parameters. An algorithm is proposed to extract the intrinsic (solely relative to one hippocampal area) and extrinsic (coupling coefficients between two areas) model parameters, simultaneously, by a Maximum Likelihood (ML) method. Coupling coefficients are considered as the measure of effective synchronization. This work can be considered as an application of Dynamic Causal Modeling (DCM) that enables us to understand effective synchronization changes during transition from inter-ictal to pre -ictal state. The algorithm is first validated by using some synthetic datasets. Then by extracting the coupling coefficients of real depth-EEG signals by the proposed approach, it is observed that the coupling values show no significant difference between ictal, pre-ictal and inter-ictal states, i.e., either the increase or decrease of coupling coefficients has been observed in all states. However, taking the value of intrinsic parameters into account, pre-seizure state can be distinguished from inter-ictal state. It is claimed that seizures start to appear when there are seizure-related physiological parameters on the onset channel, and its coupling coefficient toward other channels increases simultaneously. As a result of considering both intrinsic and extrinsic parameters as the feature vector, inter-ictal, pre-ictal and ictal activities are discriminated from each other with an accuracy of 91.33% accuracy. PMID:25061815

Equation-of-motion coupled-cluster method for doubly ionized states with spin-orbit coupling.

PubMed

Wang, Zhifan; Hu, Shu; Wang, Fan; Guo, Jingwei

2015-04-14

In this work, we report implementation of the equation-of-motion coupled-cluster method for doubly ionized states (EOM-DIP-CC) with spin-orbit coupling (SOC) using a closed-shell reference. Double ionization potentials (DIPs) are calculated in the space spanned by 2h and 3h1p determinants with the EOM-DIP-CC approach at the CC singles and doubles level (CCSD). Time-reversal symmetry together with spatial symmetry is exploited to reduce computational effort. To circumvent the problem of unstable dianion references when diffuse basis functions are included, nuclear charges are scaled. Effect of this stabilization potential on DIPs is estimated based on results from calculations using a small basis set without diffuse basis functions. DIPs and excitation energies of some low-lying states for a series of open-shell atoms and molecules containing heavy elements with two unpaired electrons have been calculated with the EOM-DIP-CCSD approach. Results show that this approach is able to afford a reliable description on SOC splitting. Furthermore, the EOM-DIP-CCSD approach is shown to provide reasonable excitation energies for systems with a dianion reference when diffuse basis functions are not employed.

Equation-of-motion coupled-cluster method for doubly ionized states with spin-orbit coupling

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

Wang, Zhifan; Hu, Shu; Guo, Jingwei

2015-04-14

In this work, we report implementation of the equation-of-motion coupled-cluster method for doubly ionized states (EOM-DIP-CC) with spin-orbit coupling (SOC) using a closed-shell reference. Double ionization potentials (DIPs) are calculated in the space spanned by 2h and 3h1p determinants with the EOM-DIP-CC approach at the CC singles and doubles level (CCSD). Time-reversal symmetry together with spatial symmetry is exploited to reduce computational effort. To circumvent the problem of unstable dianion references when diffuse basis functions are included, nuclear charges are scaled. Effect of this stabilization potential on DIPs is estimated based on results from calculations using a small basis setmore » without diffuse basis functions. DIPs and excitation energies of some low-lying states for a series of open-shell atoms and molecules containing heavy elements with two unpaired electrons have been calculated with the EOM-DIP-CCSD approach. Results show that this approach is able to afford a reliable description on SOC splitting. Furthermore, the EOM-DIP-CCSD approach is shown to provide reasonable excitation energies for systems with a dianion reference when diffuse basis functions are not employed.« less

Study of radiation damage to the CMS Hadronic Endcap Calorimeter and investigation into new physics using multi-boson measurements

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

Belloni, Alberto

This document is the final report for the U.S. D.O.E. Grant No. DE-SC0014088, which covers the period from May 15, 2015 to March 31, 2016. The funded research covered the study of multi-boson final states, culminated in the measurement of the W ±γγ and, for the first time at an hadronic collider, of the Zγγ production cross sections. These processes, among the rarest multi-boson final states measurable by LHC experiments, allow us to investigate the possibility of new physics in a model-independent way, by looking for anomalies in the standard model couplings among electroweak bosons. In particular, these 3-boson finalmore » states access quartic gauge couplings; the W ±γγ analysis performed as a part of this proposal sets limits on anomalies in the WWγγ quartic gauge coupling. The award also covered R&D activities to define a radiation-tolerant material to be used in the incoming upgrade of the CMS hadronic endcap calorimeter. In particular, the usage of a liquid-scintillator-based detector was investigated. The research work performed in this direction has been collected in a paper recently submitted for publication in the Journal of Instrumentation (JINST).« less

Equation-of-motion coupled-cluster method for ionised states with spin-orbit coupling using open-shell reference wavefunction

NASA Astrophysics Data System (ADS)

Wang, Zhifan; Wang, Fan

2018-04-01

The equation-of-motion coupled-cluster method for ionised states at the singles and doubles level (EOM-IP-CCSD) with spin-orbit coupling (SOC) included in post-Hartree-Fock (HF) steps is extended to spatially non-degenerate open-shell systems such as high spin states of s1, p3, σ1 or π2 configuration in this work. Pseudopotentials are employed to treat relativistic effects and spin-unrestricted scalar relativistic HF determinant is adopted as reference in calculations. Symmetry is not exploited in the implementation since both time-reversal and spatial symmetry is broken due to SOC. IPs with the EOM-IP-CCSD approach are those from the 3Σ1- states for high spin state of π2 configuration, while the ground state is the 3Σ0- state. When removing an electron from the high spin state of p3 configuration, only the 3P2 state can be reached. The open-shell EOM-IP-CCSD approach with SOC was employed in calculating IPs of some open-shell atoms with s1 configuration, diatomic molecules with π2 configuration and SOC splitting of the ionised π1 state, as well as IPs of VA atoms with p3 configuration. Our results demonstrate that this approach can be applied to ionised states of spatially non-degenerate open-shell states containing heavy elements with reasonable accuracy.

Multi-subject Manifold Alignment of Functional Network Structures via Joint Diagonalization.

PubMed

Nenning, Karl-Heinz; Kollndorfer, Kathrin; Schöpf, Veronika; Prayer, Daniela; Langs, Georg

2015-01-01

Functional magnetic resonance imaging group studies rely on the ability to establish correspondence across individuals. This enables location specific comparison of functional brain characteristics. Registration is often based on morphology and does not take variability of functional localization into account. This can lead to a loss of specificity, or confounds when studying diseases. In this paper we propose multi-subject functional registration by manifold alignment via coupled joint diagonalization. The functional network structure of each subject is encoded in a diffusion map, where functional relationships are decoupled from spatial position. Two-step manifold alignment estimates initial correspondences between functionally equivalent regions. Then, coupled joint diagonalization establishes common eigenbases across all individuals, and refines the functional correspondences. We evaluate our approach on fMRI data acquired during a language paradigm. Experiments demonstrate the benefits in matching accuracy achieved by coupled joint diagonalization compared to previously proposed functional alignment approaches, or alignment based on structural correspondences.

The Bgo-Od Experiment at Elsa

NASA Astrophysics Data System (ADS)

Bantes, B.; Bayadilov, D.; Beck, R.; Becker, M.; Bella, A.; Bieling, J.; Böse, S.; Braglieri, A.; Brinkmann, K.; Burdeynyi, D.; Curciarello, F.; de Leo, V.; di Salvo, R.; Dutz, H.; Elsner, D.; Fantini, A.; Frese, T.; Friedrick, S.; Frommberger, F.; Ganenko, V.; Gervino, G.; Ghio, F.; Giardina, G.; Girolami, B.; Glazier, D.; Goertz, S.; Gridnev, A.; Gutz, E.; Hammann, D.; Hannappel, J.; Hillert, W.; Ignatov, A.; Jahn, O.; Jahn, R.; Joosten, R.; Jude, T. C.; Klein, F.; Koop, K.; Krusche, B.; Lapik, A.; Levi Sandri, P.; Lopatin, I.; Mandaglio, G.; Messi, F.; Messi, R.; Metag, V.; Moricciani, D.; Nanova, M.; Nedorezov, V.; Noviskiy, D.; Pedroni, P.; Romaniuk, M.; Rostomyan, T.; Schaerf, C.; Schmieden, H.; Sumachev, V.; Tarakonov, V.; Vegna, V.; Vlasov, P.; Walther, D.; Watts, D.; Zaunick, H.-G.; Zimmermann, T.

2014-01-01

Meson photoproduction is a key tool for the experimental investigation of the nucleon excitation spectrum. To disentangle the specific couplings of resonances, in addition to the rather well measured pion and eta photoproduction channels it is mandatory to obtain information on channels involving strange and vector mesons and higher mass pseudoscalar mesons, and the associated multi-particle final states with both charged and neutral particles. In this respect, the new BGO-OD experiment at the ELSA accelerator of the University of Bonn's Physikalisches Institut provides unique instrumentation. We describe the experiment, present its status and the initial program of measurements.

Adaptive tracking control of leader-following linear multi-agent systems with external disturbances

NASA Astrophysics Data System (ADS)

Lin, Hanquan; Wei, Qinglai; Liu, Derong; Ma, Hongwen

2016-10-01

In this paper, the consensus problem for leader-following linear multi-agent systems with external disturbances is investigated. Brownian motions are used to describe exogenous disturbances. A distributed tracking controller based on Riccati inequalities with an adaptive law for adjusting coupling weights between neighbouring agents is designed for leader-following multi-agent systems under fixed and switching topologies. In traditional distributed static controllers, the coupling weights depend on the communication graph. However, coupling weights associated with the feedback gain matrix in our method are updated by state errors between neighbouring agents. We further present the stability analysis of leader-following multi-agent systems with stochastic disturbances under switching topology. Most traditional literature requires the graph to be connected all the time, while the communication graph is only assumed to be jointly connected in this paper. The design technique is based on Riccati inequalities and algebraic graph theory. Finally, simulations are given to show the validity of our method.

Solvatochromic shifts from coupled-cluster theory embedded in density functional theory

NASA Astrophysics Data System (ADS)

Höfener, Sebastian; Gomes, André Severo Pereira; Visscher, Lucas

2013-09-01

Building on the framework recently reported for determining general response properties for frozen-density embedding [S. Höfener, A. S. P. Gomes, and L. Visscher, J. Chem. Phys. 136, 044104 (2012)], 10.1063/1.3675845, in this work we report a first implementation of an embedded coupled-cluster in density-functional theory (CC-in-DFT) scheme for electronic excitations, where only the response of the active subsystem is taken into account. The formalism is applied to the calculation of coupled-cluster excitation energies of water and uracil in aqueous solution. We find that the CC-in-DFT results are in good agreement with reference calculations and experimental results. The accuracy of calculations is mainly sensitive to factors influencing the correlation treatment (basis set quality, truncation of the cluster operator) and to the embedding treatment of the ground-state (choice of density functionals). This allows for efficient approximations at the excited state calculation step without compromising the accuracy. This approximate scheme makes it possible to use a first principles approach to investigate environment effects with specific interactions at coupled-cluster level of theory at a cost comparable to that of calculations of the individual subsystems in vacuum.

A closed-loop multi-level model of glucose homeostasis

PubMed Central

Uluseker, Cansu; Simoni, Giulia; Dauriz, Marco; Matone, Alice

2018-01-01

Background The pathophysiologic processes underlying the regulation of glucose homeostasis are considerably complex at both cellular and systemic level. A comprehensive and structured specification for the several layers of abstraction of glucose metabolism is often elusive, an issue currently solvable with the hierarchical description provided by multi-level models. In this study we propose a multi-level closed-loop model of whole-body glucose homeostasis, coupled with the molecular specifications of the insulin signaling cascade in adipocytes, under the experimental conditions of normal glucose regulation and type 2 diabetes. Methodology/Principal findings The ordinary differential equations of the model, describing the dynamics of glucose and key regulatory hormones and their reciprocal interactions among gut, liver, muscle and adipose tissue, were designed for being embedded in a modular, hierarchical structure. The closed-loop model structure allowed self-sustained simulations to represent an ideal in silico subject that adjusts its own metabolism to the fasting and feeding states, depending on the hormonal context and invariant to circadian fluctuations. The cellular level of the model provided a seamless dynamic description of the molecular mechanisms downstream the insulin receptor in the adipocytes by accounting for variations in the surrounding metabolic context. Conclusions/Significance The combination of a multi-level and closed-loop modeling approach provided a fair dynamic description of the core determinants of glucose homeostasis at both cellular and systemic scales. This model architecture is intrinsically open to incorporate supplementary layers of specifications describing further individual components influencing glucose metabolism. PMID:29420588

Plasmonic Nanoholes in a Multi-Channel Microarray Format for Parallel Kinetic Assays and Differential Sensing

PubMed Central

Im, Hyungsoon; Lesuffleur, Antoine; Lindquist, Nathan C.; Oh, Sang-Hyun

2009-01-01

We present nanohole arrays in a gold film integrated with a 6-channel microfluidic chip for parallel measurements of molecular binding kinetics. Surface plasmon resonance effects in the nanohole arrays enable real-time label-free measurements of molecular binding events in each channel, while adjacent negative reference channels can record measurement artifacts such as bulk solution index changes, temperature variations, or changing light absorption in the liquid. Using this platform, streptavidin-biotin specific binding kinetics are measured at various concentrations with negative controls. A high-density microarray of 252 biosensing pixels is also demonstrated with a packing density of 106 sensing elements/cm2, which can potentially be coupled with a massively parallel array of microfluidic channels for protein microarray applications. PMID:19284776

FMR1 CGG repeat expansion mutation detection and linked haplotype analysis for reliable and accurate preimplantation genetic diagnosis of fragile X syndrome.

PubMed

Rajan-Babu, Indhu-Shree; Lian, Mulias; Cheah, Felicia S H; Chen, Min; Tan, Arnold S C; Prasath, Ethiraj B; Loh, Seong Feei; Chong, Samuel S

2017-07-19

Fragile X mental retardation 1 (FMR1) full-mutation expansion causes fragile X syndrome. Trans-generational fragile X syndrome transmission can be avoided by preimplantation genetic diagnosis (PGD). We describe a robust PGD strategy that can be applied to virtually any couple at risk of transmitting fragile X syndrome. This novel strategy utilises whole-genome amplification, followed by triplet-primed polymerase chain reaction (TP-PCR) for robust detection of expanded FMR1 alleles, in parallel with linked multi-marker haplotype analysis of 13 highly polymorphic microsatellite markers located within 1 Mb of the FMR1 CGG repeat, and the AMELX/Y dimorphism for gender identification. The assay was optimised and validated on single lymphoblasts isolated from fragile X reference cell lines, and applied to a simulated PGD case and a clinical in vitro fertilisation (IVF)-PGD case. In the simulated PGD case, definitive diagnosis of the expected results was achieved for all 'embryos'. In the clinical IVF-PGD case, delivery of a healthy baby girl was achieved after transfer of an expansion-negative blastocyst. FMR1 TP-PCR reliably detects presence of expansion mutations and obviates reliance on informative normal alleles for determining expansion status in female embryos. Together with multi-marker haplotyping and gender determination, misdiagnosis and diagnostic ambiguity due to allele dropout is minimised, and couple-specific assay customisation can be avoided.

Phenomenological model for coupled multi-axial piezoelectricity

NASA Astrophysics Data System (ADS)

Wei, Yuchen; Pellegrino, Sergio

2018-03-01

A quantitative calibration of an existing phenomenological model for polycrystalline ferroelectric ceramics is presented. The model relies on remnant strain and polarization as independent variables. Innovative experimental and numerical model identification procedures are developed for the characterization of the coupled electro-mechanical, multi-axial nonlinear constitutive law. Experiments were conducted on thin PZT-5A4E plates subjected to cross-thickness electric field. Unimorph structures with different thickness ratios between PZT-5A4E plate and substrate were tested, to subject the piezo plates to coupled electro-mechanical fields. Material state histories in electric field-strain-polarization space and stress-strain-polarization space were recorded. An optimization procedure is employed for the determination of the model parameters, and the calibrated constitutive law predicts both the uncoupled and coupled experimental observations accurately.

A mechano-biological model of multi-tissue evolution in bone

NASA Astrophysics Data System (ADS)

Frame, Jamie; Rohan, Pierre-Yves; Corté, Laurent; Allena, Rachele

2017-12-01

Successfully simulating tissue evolution in bone is of significant importance in predicting various biological processes such as bone remodeling, fracture healing and osseointegration of implants. Each of these processes involves in different ways the permanent or transient formation of different tissue types, namely bone, cartilage and fibrous tissues. The tissue evolution in specific circumstances such as bone remodeling and fracturing healing is currently able to be modeled. Nevertheless, it remains challenging to predict which tissue types and organization can develop without any a priori assumptions. In particular, the role of mechano-biological coupling in this selective tissue evolution has not been clearly elucidated. In this work, a multi-tissue model has been created which simultaneously describes the evolution of bone, cartilage and fibrous tissues. The coupling of the biological and mechanical factors involved in tissue formation has been modeled by defining two different tissue states: an immature state corresponding to the early stages of tissue growth and representing cell clusters in a weakly neo-formed Extra Cellular Matrix (ECM), and a mature state corresponding to well-formed connective tissues. This has allowed for the cellular processes of migration, proliferation and apoptosis to be described simultaneously with the changing ECM properties through strain driven diffusion, growth, maturation and resorption terms. A series of finite element simulations were carried out on idealized cantilever bending geometries. Starting from a tissue composition replicating a mid-diaphysis section of a long bone, a steady-state tissue formation was reached over a statically loaded period of 10,000 h (60 weeks). The results demonstrated that bone formation occurred in regions which are optimally physiologically strained. In two additional 1000 h bending simulations both cartilaginous and fibrous tissues were shown to form under specific geometrical and loading cases and cartilage was shown to lead to the formation of bone in a beam replicating a fracture healing initial tissue distribution. This finding is encouraging in that it is corroborated by similar experimental observations of cartilage leading bone formation during the fracture healing process. The results of this work demonstrate that a multi-tissue mechano-biological model of tissue evolution has the potential for predictive analysis in the design and implementations of implants, describing fracture healing and bone remodeling processes.

Protein gradients in single cells induced by their coupling to "morphogen"-like diffusion

NASA Astrophysics Data System (ADS)

Nandi, Saroj Kumar; Safran, Sam A.

2018-05-01

One of the many ways cells transmit information within their volume is through steady spatial gradients of different proteins. However, the mechanism through which proteins without any sources or sinks form such single-cell gradients is not yet fully understood. One of the models for such gradient formation, based on differential diffusion, is limited to proteins with large ratios of their diffusion constants or to specific protein-large molecule interactions. We introduce a novel mechanism for gradient formation via the coupling of the proteins within a single cell with a molecule, that we call a "pronogen," whose action is similar to that of morphogens in multi-cell assemblies; the pronogen is produced with a fixed flux at one side of the cell. This coupling results in an effectively non-linear diffusion degradation model for the pronogen dynamics within the cell, which leads to a steady-state gradient of the protein concentration. We use stability analysis to show that these gradients are linearly stable with respect to perturbations.

Multiscale Modeling of Multi-decadal Trends in Ozone and Precursor Species Across the Northern Hemisphere and the United States

EPA Science Inventory

Multi-decadal model calculations for the 1990-2010 period are performed with the coupled WRF-CMAQ modeling system over a domain encompassing the northern hemisphere and a nested domain over the continental U.S. Simulated trends in ozone and precursor species concentrations acros...

Aligner optimization increases accuracy and decreases compute times in multi-species sequence data.

PubMed

Robinson, Kelly M; Hawkins, Aziah S; Santana-Cruz, Ivette; Adkins, Ricky S; Shetty, Amol C; Nagaraj, Sushma; Sadzewicz, Lisa; Tallon, Luke J; Rasko, David A; Fraser, Claire M; Mahurkar, Anup; Silva, Joana C; Dunning Hotopp, Julie C

2017-09-01

As sequencing technologies have evolved, the tools to analyze these sequences have made similar advances. However, for multi-species samples, we observed important and adverse differences in alignment specificity and computation time for bwa- mem (Burrows-Wheeler aligner-maximum exact matches) relative to bwa-aln. Therefore, we sought to optimize bwa-mem for alignment of data from multi-species samples in order to reduce alignment time and increase the specificity of alignments. In the multi-species cases examined, there was one majority member (i.e. Plasmodium falciparum or Brugia malayi ) and one minority member (i.e. human or the Wolbachia endosymbiont w Bm) of the sequence data. Increasing bwa-mem seed length from the default value reduced the number of read pairs from the majority sequence member that incorrectly aligned to the reference genome of the minority sequence member. Combining both source genomes into a single reference genome increased the specificity of mapping, while also reducing the central processing unit (CPU) time. In Plasmodium , at a seed length of 18 nt, 24.1 % of reads mapped to the human genome using 1.7±0.1 CPU hours, while 83.6 % of reads mapped to the Plasmodium genome using 0.2±0.0 CPU hours (total: 107.7 % reads mapping; in 1.9±0.1 CPU hours). In contrast, 97.1 % of the reads mapped to a combined Plasmodium- human reference in only 0.7±0.0 CPU hours. Overall, the results suggest that combining all references into a single reference database and using a 23 nt seed length reduces the computational time, while maximizing specificity. Similar results were found for simulated sequence reads from a mock metagenomic data set. We found similar improvements to computation time in a publicly available human-only data set.

Different equation-of-motion coupled cluster methods with different reference functions: The formyl radical

NASA Astrophysics Data System (ADS)

Kuś, Tomasz; Bartlett, Rodney J.

2008-09-01

The doublet and quartet excited states of the formyl radical have been studied by the equation-of-motion (EOM) coupled cluster (CC) method. The Sz spin-conserving singles and doubles (EOM-EE-CCSD) and singles, doubles, and triples (EOM-EE-CCSDT) approaches, as well as the spin-flipped singles and doubles (EOM-SF-CCSD) method have been applied, subject to unrestricted Hartree-Fock (HF), restricted open-shell HF, and quasirestricted HF references. The structural parameters, vertical and adiabatic excitation energies, and harmonic vibrational frequencies have been calculated. The issue of the reference function choice for the spin-flipped (SF) method and its impact on the results has been discussed using the experimental data and theoretical results available. The results show that if the appropriate reference function is chosen so that target states differ from the reference by only single excitations, then EOM-EE-CCSD and EOM-SF-CCSD methods give a very good description of the excited states. For the states that have a non-negligible contribution of the doubly excited configurations one is able to use the SF method with such a reference function, that in most cases the performance of the EOM-SF-CCSD method is better than that of the EOM-EE-CCSD approach.

Nonequilibrium radiation and chemistry models for aerocapture vehicle flowfields

NASA Technical Reports Server (NTRS)

Carlson, Leland A.

1993-01-01

The period from Jan. 1993 thru Aug. 1993 is covered. The primary tasks during this period were the development of a single and multi-vibrational temperature preferential vibration-dissociation coupling model, the development of a normal shock nonequilibrium radiation-gasdynamic coupling model based upon the blunt body model, and the comparison of results obtained with these models with experimental data. In addition, an extensive series of computations were conducted using the blunt body model to develop a set of reference results covering a wide range of vehicle sizes, altitudes, and entry velocities.

Excited states with internally contracted multireference coupled-cluster linear response theory.

PubMed

Samanta, Pradipta Kumar; Mukherjee, Debashis; Hanauer, Matthias; Köhn, Andreas

2014-04-07

In this paper, the linear response (LR) theory for the variant of internally contracted multireference coupled cluster (ic-MRCC) theory described by Hanauer and Köhn [J. Chem. Phys. 134, 204211 (2011)] has been formulated and implemented for the computation of the excitation energies relative to a ground state of pronounced multireference character. We find that straightforward application of the linear-response formalism to the time-averaged ic-MRCC Lagrangian leads to unphysical second-order poles. However, the coupling matrix elements that cause this behavior are shown to be negligible whenever the internally contracted approximation as such is justified. Hence, for the numerical implementation of the method, we adopt a Tamm-Dancoff-type approximation and neglect these couplings. This approximation is also consistent with an equation-of-motion based derivation, which neglects these couplings right from the start. We have implemented the linear-response approach in the ic-MRCC singles-and-doubles framework and applied our method to calculate excitation energies for a number of molecules ranging from CH2 to p-benzyne and conjugated polyenes (up to octatetraene). The computed excitation energies are found to be very accurate, even for the notoriously difficult case of doubly excited states. The ic-MRCC-LR theory is also applicable to systems with open-shell ground-state wavefunctions and is by construction not biased towards a particular reference determinant. We have also compared the linear-response approach to the computation of energy differences by direct state-specific ic-MRCC calculations. We finally compare to Mk-MRCC-LR theory for which spurious roots have been reported [T.-C. Jagau and J. Gauss, J. Chem. Phys. 137, 044116 (2012)], being due to the use of sufficiency conditions to solve the Mk-MRCC equations. No such problem is present in ic-MRCC-LR theory.

Development and Application of Single-Referenced Perturbation and Coupled-Cluster Theories for Excited Electronic States

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Langhoff, Stephen R. (Technical Monitor)

1997-01-01

Recent work on the development of single-reference perturbation theories for the study of excited electronic states will be discussed. The utility of these methods will be demonstrated by comparison to linear-response coupled-cluster excitation energies. Results for some halogen molecules of interest in stratospheric chemistry will be presented.

Effectiveness of the 'Hold me Tight' Relationship Enhancement Program in a Self-referred and a Clinician-referred Sample: An Emotionally Focused Couples Therapy-Based Approach.

PubMed

Conradi, Henk Jan; Dingemanse, Pieter; Noordhof, Arjen; Finkenauer, Catrin; Kamphuis, Jan H

2017-09-04

While evidence-based couple therapies are available, only a minority of troubled couples seek help and they often do this too late. To reach more couples earlier, the couple relationship education (CRE) group program "Hold me Tight" (HmT) based on Emotionally Focused Couples Therapy (EFCT) was developed. This study is the first to examine the effectiveness of HmT. Using a three-wave (waiting period, treatment, and follow-up) within-subject design, HmT was delivered to 79 self-referred couples and 50 clinician-referred couples. We applied a comprehensive outcome measure battery. Our main findings were that (1) self-referred couples significantly improved during HmT on all measures, that is relationship satisfaction, security of partner-bond, forgiveness, daily coordination, maintenance behavior, and psychological complaints, with a moderate-to-large mean effect size (d = .63), which was maintained (d = .57) during the 3.5 month follow-up; (2) in clinician-referred couples, who were vulnerable in terms of insecure attachment status and psychopathology, the improvement during HmT was moderate (d = .42), but this was reduced during the 3.5-month follow-up to a small effect (d = .22); (3) emotional functioning (typical HmT target) as well as behavioral functioning (typical Behavioral Couples Therapy-based CRE target) improved during HmT; and (4) individual psychological complaints, although not specifically targeted, were reduced during HmT. These findings suggest that HmT is a promising intervention for enhancement of relationship functioning. Clinical implications are discussed. © 2017 Family Process Institute.

Single- or multi-flavor Kondo effect in graphene

NASA Astrophysics Data System (ADS)

Zhu, Zhen-Gang; Ding, Kai-He; Berakdar, Jamal

2010-06-01

Based on the tight-binding formalism, we investigate the Anderson and the Kondo model for an adatom magnetic impurity above graphene. Different impurity positions are analyzed. Employing a partial-wave representation we study the nature of the coupling between the impurity and the conducting electrons. The components from the two Dirac points are mixed while interacting with the impurity. Two configurations are considered explicitly: the adatom is above one atom (ADA), the other case is the adatom above the center the honeycomb (ADC). For ADA the impurity is coupled with one flavor for both A and B sublattice and both Dirac points. For ADC the impurity couples with multi-flavor states for a spinor state of the impurity. We show, explicitly for a 3d magnetic atom, dz2, (dxz,dyz), and (dx2- y2,dxy) couple respectively with the Γ1, Γ5(E1), and Γ6(E2) representations (reps) of C6v group in ADC case. The bases for these reps of graphene are also derived explicitly. For ADA we calculate the Kondo temperature.

Is the ground state of 5d4 double-perovskite Iridate Ba2YIrO6 magnetic or nonmagnetic?

NASA Astrophysics Data System (ADS)

Gong, Hoshin; Kim, Kyoo; Kim, Beom Hyun; Kim, Bongjae; Kim, Junwon; Min, B. I.

2018-05-01

We have investigated electronic structures and magnetic properties of double perovskite Iridate Ba2YIrO6 with 5d4 configuration, employing the exact diagonalization method for multi-site clusters. We have considered a many-body Hamiltonian for all d states (eg and t2g) including all relevant physical parameters such as the Coulomb correlation, spin-orbit coupling, crystal-field effect, and Hund coupling. We have found that the ground state of Ba2YIrO6 is nonmagnetic and that the Hund coupling plays an important role in the magnetic properties of the 5d4 systems, unlike the well-studied 5d5 systems.

Consanguinity and pregnancy outcomes in a multi-ethnic, metropolitan European population.

PubMed

Becker, Rolf; Keller, Thomas; Wegner, Rolf-Dieter; Neitzel, Heidemarie; Stumm, Markus; Knoll, Ute; Stärk, Markus; Fangerau, Heiner; Bittles, Alan

2015-01-01

The aim of the present study was to assess the risk of major anomalies in the offspring of consanguineous couples, including data on the prenatal situation. Over 20 years (1993-2012), 35,391 fetuses were examined by prenatal sonography. In 675 cases (1.9%), parents were consanguineous, with 307 couples (45.5%) related as first cousins, 368 couples (54.5%) beyond first cousins. Detailed information was retrieved on 31,710 (89.6%) fetuses, (consanguineous 568: 1.8%). Overall prevalence of major anomalies among fetuses with non-consanguineous parents was 2.9% (consanguineous, 10.9%; first cousins, 12.4%; beyond first cousins, 6.5%). Adjusting the overall numbers for cases having been referred because of a previous index case, the prevalences were 2.8% (non-consanguineous) and 6.1% (consanguineous) (first cousin, 8.5%; beyond first cousin, 3.9%). Further adjustment for differential rates of trisomic pregnancies indicated 2.0%/5.9% congenital anomalies (non-consanguineous/consanguineous groups), that is, a consanguinity-associated excess of 3.9%, 6.1% in first cousin progeny and 1.9% beyond first cousin. The prevalence of major fetal anomalies associated with consanguinity is higher than in evaluations based only on postnatal life. It is important that this information is made available in genetic counselling programmes, especially in multi-ethnic and multi-religious communities, to enable couples to make informed decisions. © 2014 John Wiley & Sons, Ltd.

Multi-disciplinary coupling effects for integrated design of propulsion systems

NASA Technical Reports Server (NTRS)

Chamis, C. C.; Singhal, S. N.

1993-01-01

Effective computational simulation procedures are described for modeling the inherent multi-disciplinary interactions which govern the accurate response of propulsion systems. Results are presented for propulsion system responses including multi-disciplinary coupling effects using coupled multi-discipline thermal, structural, and acoustic tailoring; an integrated system of multi-disciplinary simulators; coupled material behavior/fabrication process tailoring; sensitivities using a probabilistic simulator; and coupled materials, structures, fracture, and probabilistic behavior simulator. The results demonstrate that superior designs can be achieved if the analysis/tailoring methods account for the multi-disciplinary coupling effects. The coupling across disciplines can be used to develop an integrated coupled multi-discipline numerical propulsion system simulator.

Accurate potential energy functions, non-adiabatic and spin-orbit couplings in the ZnH(+) system.

PubMed

Liang, Guiying; Liu, Xiaoting; Zhang, Xiaomei; Xu, Haifeng; Yan, Bing

2016-03-05

A high-level ab initio calculation on the ZnH(+) cation has been carried out with the multi-reference configuration interaction method plus Davison correction (MRCI+Q). The scalar relativistic effect is included by using the Douglas-Kroll-Hess (DKH) method. The calculated potential energy curves (PECs) of the 7 Λ-S states are associated with the dissociation limits of Zn(+)((2)Sg)+H((2)Sg), Zn((1)Sg)+H(+)((1)Sg), and Zn(+)((2)Pu)+H((2)Sg), respectively (The Λ-S state is labeled as (2S+1)Λ, in which Λ is the quantum number for the projection along the internuclear axis of the total electronic orbital angular momentum and S is the total electron spin). The spectroscopic constants of the bound states are determined and in good agreement with the available theoretical and experimental results. The permanent dipole moments (PDMs) of Λ-S states and the spin-orbit (SO) matrix elements between Λ-S states are also computed. The results show that the abrupt changes of the PDMs and SO matrix elements come into being for the reason of the avoided crossing between the states with the same symmetry. In addition, the non-adiabatic couplings matrix elements between Λ-S states are also evaluated. Finally, the spin-orbit couplings (SOCs) for the low-lying states are considered with Breit-Pauli operator. The SOC effect makes the 7 Λ-S states of the ZnH(+) cation split into 12 Ω states (Ω=Λ+Sz, in which Sz is projection of the total electron spin S along the internuclear Z-axis). For the (3)0(+) state, the two energy minima exhibit in the potential, which could be attributed to the formation of the new avoided crossing point. The transition dipole moments (TDMs), Franck-Condon factors, and the radiative lifetimes of the selected transitions (2)0(+)-X0(+), (3)0(+)-X0(+), (2)1-X0(+) and (3)1-X0(+) have been reported. Copyright © 2015 Elsevier B.V. All rights reserved.

Is repulsion good for the health of chimeras?

NASA Astrophysics Data System (ADS)

Jalan, Sarika; Ghosh, Saptarshi; Patra, Bibhabasu

2017-10-01

Yes! Very much so. A chimera state refers to the coexistence of a coherent-incoherent dynamical evolution of identically coupled oscillators. We investigate the impact of multiplexing of a layer having repulsively coupled oscillators on the occurrence of chimeras in the layer having attractively coupled identical oscillators. We report that there exists an enhancement in the appearance of the chimera state in one layer of the multiplex network in the presence of repulsive coupling in the other layer. Furthermore, we show that a small amount of inhibition or repulsive coupling in one layer is sufficient to yield the chimera state in another layer by destroying its synchronized behavior. These results can be used to obtain insight into dynamical behaviors of those systems where both attractive and repulsive couplings exist among their constituents.

Deterministic multi-step rotation of magnetic single-domain state in Nickel nanodisks using multiferroic magnetoelastic coupling

NASA Astrophysics Data System (ADS)

Sohn, Hyunmin; Liang, Cheng-yen; Nowakowski, Mark E.; Hwang, Yongha; Han, Seungoh; Bokor, Jeffrey; Carman, Gregory P.; Candler, Robert N.

2017-10-01

We demonstrate deterministic multi-step rotation of a magnetic single-domain (SD) state in Nickel nanodisks using the multiferroic magnetoelastic effect. Ferromagnetic Nickel nanodisks are fabricated on a piezoelectric Lead Zirconate Titanate (PZT) substrate, surrounded by patterned electrodes. With the application of a voltage between opposing electrode pairs, we generate anisotropic in-plane strains that reshape the magnetic energy landscape of the Nickel disks, reorienting magnetization toward a new easy axis. By applying a series of voltages sequentially to adjacent electrode pairs, circulating in-plane anisotropic strains are applied to the Nickel disks, deterministically rotating a SD state in the Nickel disks by increments of 45°. The rotation of the SD state is numerically predicted by a fully-coupled micromagnetic/elastodynamic finite element analysis (FEA) model, and the predictions are experimentally verified with magnetic force microscopy (MFM). This experimental result will provide a new pathway to develop energy efficient magnetic manipulation techniques at the nanoscale.

Density-based clustering: A 'landscape view' of multi-channel neural data for inference and dynamic complexity analysis.

PubMed

Baglietto, Gabriel; Gigante, Guido; Del Giudice, Paolo

2017-01-01

Two, partially interwoven, hot topics in the analysis and statistical modeling of neural data, are the development of efficient and informative representations of the time series derived from multiple neural recordings, and the extraction of information about the connectivity structure of the underlying neural network from the recorded neural activities. In the present paper we show that state-space clustering can provide an easy and effective option for reducing the dimensionality of multiple neural time series, that it can improve inference of synaptic couplings from neural activities, and that it can also allow the construction of a compact representation of the multi-dimensional dynamics, that easily lends itself to complexity measures. We apply a variant of the 'mean-shift' algorithm to perform state-space clustering, and validate it on an Hopfield network in the glassy phase, in which metastable states are largely uncorrelated from memories embedded in the synaptic matrix. In this context, we show that the neural states identified as clusters' centroids offer a parsimonious parametrization of the synaptic matrix, which allows a significant improvement in inferring the synaptic couplings from the neural activities. Moving to the more realistic case of a multi-modular spiking network, with spike-frequency adaptation inducing history-dependent effects, we propose a procedure inspired by Boltzmann learning, but extending its domain of application, to learn inter-module synaptic couplings so that the spiking network reproduces a prescribed pattern of spatial correlations; we then illustrate, in the spiking network, how clustering is effective in extracting relevant features of the network's state-space landscape. Finally, we show that the knowledge of the cluster structure allows casting the multi-dimensional neural dynamics in the form of a symbolic dynamics of transitions between clusters; as an illustration of the potential of such reduction, we define and analyze a measure of complexity of the neural time series.

High power fiber coupled diode lasers for display and lighting applications

NASA Astrophysics Data System (ADS)

Drovs, Simon; Unger, Andreas; Dürsch, Sascha; Köhler, Bernd; Biesenbach, Jens

2017-02-01

The performance of diode lasers in the visible spectral range has been continuously improved within the last few years, which was mainly driven by the goal to replace arc lamps in cinema or home projectors. In addition, the availability of such high power visible diode lasers also enables new applications in the medical field, but also the usage as pump sources for other solid state lasers. This paper summarizes the latest developments of fiber coupled sources with output power from 1.4 W to 120 W coupled into 100 μm to 400 μm fibers in the spectral range around 405 nm and 640 nm. New developments also include the use of fiber coupled multi single emitter arrays at 450 nm, as well as very compact modules with multi-W output power.

Microelectrode voltammetry of multi-electron transfers complicated by coupled chemical equilibria: a general theory for the extended square scheme.

PubMed

Laborda, Eduardo; Gómez-Gil, José María; Molina, Angela

2017-06-28

A very general and simple theoretical solution is presented for the current-potential-time response of reversible multi-electron transfer processes complicated by homogeneous chemical equilibria (the so-called extended square scheme). The expressions presented here are applicable regardless of the number of electrons transferred and coupled chemical processes, and they are particularized for a wide variety of microelectrode geometries. The voltammetric response of very different systems presenting multi-electron transfers is considered for the most widely-used techniques (namely, cyclic voltammetry, square wave voltammetry, differential pulse voltammetry and steady state voltammetry), studying the influence of the microelectrode geometry and the number and thermodynamics of the (electro)chemical steps. Most appropriate techniques and procedures for the determination of the 'interaction' between successive transfers are discussed. Special attention is paid to those situations where homogeneous chemical processes, such as protonation, complexation or ion association, affect the electrochemical behaviour of the system by different stabilization of the oxidation states.

Multi-phase-field method for surface tension induced elasticity

NASA Astrophysics Data System (ADS)

Schiedung, Raphael; Steinbach, Ingo; Varnik, Fathollah

2018-01-01

A method, based on the multi-phase-field framework, is proposed that adequately accounts for the effects of a coupling between surface free energy and elastic deformation in solids. The method is validated via a number of analytically solvable problems. In addition to stress states at mechanical equilibrium in complex geometries, the underlying multi-phase-field framework naturally allows us to account for the influence of surface energy induced stresses on phase transformation kinetics. This issue, which is of fundamental importance on the nanoscale, is demonstrated in the limit of fast diffusion for a solid sphere, which melts due to the well-known Gibbs-Thompson effect. This melting process is slowed down when coupled to surface energy induced elastic deformation.

Rosetta:MSF: a modular framework for multi-state computational protein design.

PubMed

Löffler, Patrick; Schmitz, Samuel; Hupfeld, Enrico; Sterner, Reinhard; Merkl, Rainer

2017-06-01

Computational protein design (CPD) is a powerful technique to engineer existing proteins or to design novel ones that display desired properties. Rosetta is a software suite including algorithms for computational modeling and analysis of protein structures and offers many elaborate protocols created to solve highly specific tasks of protein engineering. Most of Rosetta's protocols optimize sequences based on a single conformation (i. e. design state). However, challenging CPD objectives like multi-specificity design or the concurrent consideration of positive and negative design goals demand the simultaneous assessment of multiple states. This is why we have developed the multi-state framework MSF that facilitates the implementation of Rosetta's single-state protocols in a multi-state environment and made available two frequently used protocols. Utilizing MSF, we demonstrated for one of these protocols that multi-state design yields a 15% higher performance than single-state design on a ligand-binding benchmark consisting of structural conformations. With this protocol, we designed de novo nine retro-aldolases on a conformational ensemble deduced from a (βα)8-barrel protein. All variants displayed measurable catalytic activity, testifying to a high success rate for this concept of multi-state enzyme design.

Rosetta:MSF: a modular framework for multi-state computational protein design

PubMed Central

Hupfeld, Enrico; Sterner, Reinhard

2017-01-01

Computational protein design (CPD) is a powerful technique to engineer existing proteins or to design novel ones that display desired properties. Rosetta is a software suite including algorithms for computational modeling and analysis of protein structures and offers many elaborate protocols created to solve highly specific tasks of protein engineering. Most of Rosetta’s protocols optimize sequences based on a single conformation (i. e. design state). However, challenging CPD objectives like multi-specificity design or the concurrent consideration of positive and negative design goals demand the simultaneous assessment of multiple states. This is why we have developed the multi-state framework MSF that facilitates the implementation of Rosetta’s single-state protocols in a multi-state environment and made available two frequently used protocols. Utilizing MSF, we demonstrated for one of these protocols that multi-state design yields a 15% higher performance than single-state design on a ligand-binding benchmark consisting of structural conformations. With this protocol, we designed de novo nine retro-aldolases on a conformational ensemble deduced from a (βα)8-barrel protein. All variants displayed measurable catalytic activity, testifying to a high success rate for this concept of multi-state enzyme design. PMID:28604768

Ferroelectric nanostructure having switchable multi-stable vortex states

DOEpatents

Naumov, Ivan I [Fayetteville, AR; Bellaiche, Laurent M [Fayetteville, AR; Prosandeev, Sergey A [Fayetteville, AR; Ponomareva, Inna V [Fayetteville, AR; Kornev, Igor A [Fayetteville, AR

2009-09-22

A ferroelectric nanostructure formed as a low dimensional nano-scale ferroelectric material having at least one vortex ring of polarization generating an ordered toroid moment switchable between multi-stable states. A stress-free ferroelectric nanodot under open-circuit-like electrical boundary conditions maintains such a vortex structure for their local dipoles when subject to a transverse inhomogeneous static electric field controlling the direction of the macroscopic toroidal moment. Stress is also capable of controlling the vortex's chirality, because of the electromechanical coupling that exists in ferroelectric nanodots.

Coupled electron-nuclear dynamics: Charge migration and charge transfer initiated near a conical intersection

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

Mendive-Tapia, David; Vacher, Morgane; Bearpark, Michael J.

Coupled electron-nuclear dynamics, implemented using the Ehrenfest method, has been used to study charge migration with fixed nuclei, together with charge transfer when nuclei are allowed to move. Simulations were initiated at reference geometries of neutral benzene and 2-phenylethylamine (PEA), and at geometries close to potential energy surface crossings in the cations. Cationic eigenstates, and the so-called sudden approximation, involving removal of an electron from a correlated ground-state wavefunction for the neutral species, were used as initial conditions. Charge migration without coupled nuclear motion could be observed if the Ehrenfest simulation, using the sudden approximation, was started near a conicalmore » intersection where the states were both strongly coupled and quasi-degenerate. Further, the main features associated with charge migration were still recognizable when the nuclear motion was allowed to couple. In the benzene radical cation, starting from the reference neutral geometry with the sudden approximation, one could observe sub-femtosecond charge migration with a small amplitude, which results from weak interaction with higher electronic states. However, we were able to engineer large amplitude charge migration, with a period between 10 and 100 fs, corresponding to oscillation of the electronic structure between the quinoid and anti-quinoid cationic electronic configurations, by distorting the geometry along the derivative coupling vector from the D{sub 6h} Jahn-Teller crossing to lower symmetry where the states are not degenerate. When the nuclear motion becomes coupled, the period changes only slightly. In PEA, in an Ehrenfest trajectory starting from the D{sub 2} eigenstate and reference geometry, a partial charge transfer occurs after about 12 fs near the first crossing between D{sub 1}, D{sub 2} (N{sup +}-Phenyl, N-Phenyl{sup +}). If the Ehrenfest propagation is started near this point, using the sudden approximation without coupled nuclear motion, one observes an oscillation of the spin density – charge migration – between the N atom and the phenyl ring with a period of 4 fs. When the nuclear motion becomes coupled, this oscillation persists in a damped form, followed by an effective charge transfer after 30 fs.« less

Coupled electron-nuclear dynamics: Charge migration and charge transfer initiated near a conical intersection

NASA Astrophysics Data System (ADS)

Mendive-Tapia, David; Vacher, Morgane; Bearpark, Michael J.; Robb, Michael A.

2013-07-01

Coupled electron-nuclear dynamics, implemented using the Ehrenfest method, has been used to study charge migration with fixed nuclei, together with charge transfer when nuclei are allowed to move. Simulations were initiated at reference geometries of neutral benzene and 2-phenylethylamine (PEA), and at geometries close to potential energy surface crossings in the cations. Cationic eigenstates, and the so-called sudden approximation, involving removal of an electron from a correlated ground-state wavefunction for the neutral species, were used as initial conditions. Charge migration without coupled nuclear motion could be observed if the Ehrenfest simulation, using the sudden approximation, was started near a conical intersection where the states were both strongly coupled and quasi-degenerate. Further, the main features associated with charge migration were still recognizable when the nuclear motion was allowed to couple. In the benzene radical cation, starting from the reference neutral geometry with the sudden approximation, one could observe sub-femtosecond charge migration with a small amplitude, which results from weak interaction with higher electronic states. However, we were able to engineer large amplitude charge migration, with a period between 10 and 100 fs, corresponding to oscillation of the electronic structure between the quinoid and anti-quinoid cationic electronic configurations, by distorting the geometry along the derivative coupling vector from the D6h Jahn-Teller crossing to lower symmetry where the states are not degenerate. When the nuclear motion becomes coupled, the period changes only slightly. In PEA, in an Ehrenfest trajectory starting from the D2 eigenstate and reference geometry, a partial charge transfer occurs after about 12 fs near the first crossing between D1, D2 (N+-Phenyl, N-Phenyl+). If the Ehrenfest propagation is started near this point, using the sudden approximation without coupled nuclear motion, one observes an oscillation of the spin density - charge migration - between the N atom and the phenyl ring with a period of 4 fs. When the nuclear motion becomes coupled, this oscillation persists in a damped form, followed by an effective charge transfer after 30 fs.

Rapid and reliable detection and identification of GM events using multiplex PCR coupled with oligonucleotide microarray.

PubMed

Xu, Xiaodan; Li, Yingcong; Zhao, Heng; Wen, Si-yuan; Wang, Sheng-qi; Huang, Jian; Huang, Kun-lun; Luo, Yun-bo

2005-05-18

To devise a rapid and reliable method for the detection and identification of genetically modified (GM) events, we developed a multiplex polymerase chain reaction (PCR) coupled with a DNA microarray system simultaneously aiming at many targets in a single reaction. The system included probes for screening gene, species reference gene, specific gene, construct-specific gene, event-specific gene, and internal and negative control genes. 18S rRNA was combined with species reference genes as internal controls to assess the efficiency of all reactions and to eliminate false negatives. Two sets of the multiplex PCR system were used to amplify four and five targets, respectively. Eight different structure genes could be detected and identified simultaneously for Roundup Ready soybean in a single microarray. The microarray specificity was validated by its ability to discriminate two GM maizes Bt176 and Bt11. The advantages of this method are its high specificity and greatly reduced false-positives and -negatives. The multiplex PCR coupled with microarray technology presented here is a rapid and reliable tool for the simultaneous detection of GM organism ingredients.

Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU-GPU Systems

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

Bhaskaran-Nair, Kiran; Ma, Wenjing; Krishnamoorthy, Sriram

2013-04-09

A novel parallel algorithm for non-iterative multireference coupled cluster (MRCC) theories, which merges recently introduced reference-level parallelism (RLP) [K. Bhaskaran-Nair, J.Brabec, E. Aprà, H.J.J. van Dam, J. Pittner, K. Kowalski, J. Chem. Phys. 137, 094112 (2012)] with the possibility of accelerating numerical calculations using graphics processing unit (GPU) is presented. We discuss the performance of this algorithm on the example of the MRCCSD(T) method (iterative singles and doubles and perturbative triples), where the corrections due to triples are added to the diagonal elements of the MRCCSD (iterative singles and doubles) effective Hamiltonian matrix. The performance of the combined RLP/GPU algorithmmore » is illustrated on the example of the Brillouin-Wigner (BW) and Mukherjee (Mk) state-specific MRCCSD(T) formulations.« less

Model-Free control performance improvement using virtual reference feedback tuning and reinforcement Q-learning

NASA Astrophysics Data System (ADS)

Radac, Mircea-Bogdan; Precup, Radu-Emil; Roman, Raul-Cristian

2017-04-01

This paper proposes the combination of two model-free controller tuning techniques, namely linear virtual reference feedback tuning (VRFT) and nonlinear state-feedback Q-learning, referred to as a new mixed VRFT-Q learning approach. VRFT is first used to find stabilising feedback controller using input-output experimental data from the process in a model reference tracking setting. Reinforcement Q-learning is next applied in the same setting using input-state experimental data collected under perturbed VRFT to ensure good exploration. The Q-learning controller learned with a batch fitted Q iteration algorithm uses two neural networks, one for the Q-function estimator and one for the controller, respectively. The VRFT-Q learning approach is validated on position control of a two-degrees-of-motion open-loop stable multi input-multi output (MIMO) aerodynamic system (AS). Extensive simulations for the two independent control channels of the MIMO AS show that the Q-learning controllers clearly improve performance over the VRFT controllers.

Experimental characterization and modelling of non-linear coupling of the lower hybrid current drive power on Tore Supra

NASA Astrophysics Data System (ADS)

Preynas, M.; Goniche, M.; Hillairet, J.; Litaudon, X.; Ekedahl, A.; Colas, L.

2013-01-01

To achieve steady-state operation on future fusion devices, in particular on ITER, the coupling of the lower hybrid wave must be optimized on a wide range of edge conditions. However, under some specific conditions, deleterious effects on the lower hybrid current drive (LHCD) coupling are sometimes observed on Tore Supra. In this way, dedicated LHCD experiments have been performed using the LHCD system of Tore Supra, composed of two different conceptual designs of launcher: the fully active multi-junction (FAM) and the new passive active multi-junction (PAM) antennas. A non-linear interaction between the electron density and the electric field has been characterized in a thin plasma layer in front of the two LHCD antennas. The resulting dependence of the power reflection coefficient (RC) with the LHCD power is not predicted by the standard linear theory of the LH wave coupling. A theoretical model is suggested to describe the non-linear wave-plasma interaction induced by the ponderomotive effect and implemented in a new full wave LHCD code, PICCOLO-2D (ponderomotive effect in a coupling code of lower hybrid wave-2D). The code self-consistently treats the wave propagation in the antenna vicinity and its interaction with the local edge plasma density. The simulation reproduces very well the occurrence of a non-linear behaviour in the coupling observed in the LHCD experiments. The important differences and trends between the FAM and the PAM antennas, especially a larger increase in RC for the FAM, are also reproduced by the PICCOLO-2D simulation. The working hypothesis of the contribution of the ponderomotive effect in the non-linear observations of LHCD coupling is therefore validated through this comprehensive modelling for the first time on the FAM and PAM antennas on Tore Supra.

Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory.

PubMed

Li, Zhendong; Liu, Wenjian

2010-08-14

The spin-adaptation of single-reference quantum chemical methods for excited states of open-shell systems has been nontrivial. The primary reason is that the configuration space, generated by a truncated rank of excitations from only one component of a reference multiplet, is spin-incomplete. Those "missing" configurations are of higher ranks and can, in principle, be recaptured by a particular class of excitation operators. However, the resulting formalisms are then quite involved and there are situations [e.g., time-dependent density functional theory (TD-DFT) under the adiabatic approximation] that prevent one from doing so. To solve this issue, we propose here a tensor-coupling scheme that invokes all the components of a reference multiplet (i.e., a tensor reference) rather than increases the excitation ranks. A minimal spin-adapted n-tuply excited configuration space can readily be constructed by tensor products between the n-tuple tensor excitation operators and the chosen tensor reference. Further combined with the tensor equation-of-motion formalism, very compact expressions for excitation energies can be obtained. As a first application of this general idea, a spin-adapted open-shell random phase approximation is first developed. The so-called "translation rule" is then adopted to formulate a spin-adapted, restricted open-shell Kohn-Sham (ROKS)-based TD-DFT (ROKS-TD-DFT). Here, a particular symmetry structure has to be imposed on the exchange-correlation kernel. While the standard ROKS-TD-DFT can access only excited states due to singlet-coupled single excitations, i.e., only some of the singly excited states of the same spin (S(i)) as the reference, the new scheme can capture all the excited states of spin S(i)-1, S(i), or S(i)+1 due to both singlet- and triplet-coupled single excitations. The actual implementation and computation are very much like the (spin-contaminated) unrestricted Kohn-Sham-based TD-DFT. It is also shown that spin-contaminated spin-flip configuration interaction approaches can easily be spin-adapted via the tensor-coupling scheme.

Dynamic evaluation of two decades of WRF-CMAQ ozone simulations over the contiguous United States

EPA Science Inventory

Dynamic evaluation of the fully coupled Weather Research and Forecasting (WRF)– Community Multi-scale Air Quality (CMAQ) model ozone simulations over the contiguous United States (CONUS) using two decades of simulations covering the period from 1990 to 2010 is conducted to ...

Dynamic evaluation of two decades of WRF-CMAQ ozone simulations over the contiguous United States

EPA Science Inventory

Dynamic evaluation of the fully coupled Weather Research and Forecasting (WRF)– Community Multi-scale Air Quality (CMAQ) model ozone simulations over the contiguous United States (CONUS) using two decades of simulations covering the period from 1990 to 2010 is conducted to assess...

Multi-disciplinary coupling for integrated design of propulsion systems

NASA Technical Reports Server (NTRS)

Chamis, C. C.; Singhal, S. N.

1993-01-01

Effective computational simulation procedures are described for modeling the inherent multi-disciplinary interactions for determining the true response of propulsion systems. Results are presented for propulsion system responses including multi-discipline coupling effects via (1) coupled multi-discipline tailoring, (2) an integrated system of multidisciplinary simulators, (3) coupled material-behavior/fabrication-process tailoring, (4) sensitivities using a probabilistic simulator, and (5) coupled materials/structures/fracture/probabilistic behavior simulator. The results show that the best designs can be determined if the analysis/tailoring methods account for the multi-disciplinary coupling effects. The coupling across disciplines can be used to develop an integrated interactive multi-discipline numerical propulsion system simulator.

Exploration of the Tavis-Cummings Model with Multiple Qubits in Circuit QED

NASA Astrophysics Data System (ADS)

Fink, J. M.; Blais, A.; Wallraff, A.

2009-03-01

Superconducting qubits in coplanar waveguide resonators provide an unprecedentedly large dipole coupling strength to microwave frequency photons confined in an on-chip waveguide resonator [1]. In contrast to atoms in traditional cavity QED a controlled number of qubits remain at fixed positions with constant coupling to the cavity field at all times. Utilizing these properties we have performed measurements with up to three independently flux-tunable qubits to study cavity mediated multi-qubit interactions. By tuning the qubits in resonance with the cavity field individually, we demonstrate the square root of N scaling of the collective dipole coupling strength with the number of resonant atoms N as described by the Tavis-Cummings model. To our knowledge this is the first observation of this nonlinearity in a system in which the atom number can be changed one by one in a discrete fashion. In addition, the energies of both bright and dark coupled multi-qubit / photon states are well explained by the Tavis-Cummings model over a wide range of detunings. On resonance we obtain an equal superposition of a photon and a Dicke state with an excitation equally shared among the N qubits.[1] J. M. Fink et al. Nature 454, 315 (2008).

Development and Applications of Advanced Electronic Structure Methods

NASA Astrophysics Data System (ADS)

Bell, Franziska

This dissertation contributes to three different areas in electronic structure theory. The first part of this thesis advances the fundamentals of orbital active spaces. Orbital active spaces are not only essential in multi-reference approaches, but have also become of interest in single-reference methods as they allow otherwise intractably large systems to be studied. However, despite their great importance, the optimal choice and, more importantly, their physical significance are still not fully understood. In order to address this problem, we studied the higher-order singular value decomposition (HOSVD) in the context of electronic structure methods. We were able to gain a physical understanding of the resulting orbitals and proved a connection to unrelaxed natural orbitals in the case of Moller-Plesset perturbation theory to second order (MP2). In the quest to find the optimal choice of the active space, we proposed a HOSVD for energy-weighted integrals, which yielded the fastest convergence in MP2 correlation energy for small- to medium-sized active spaces to date, and is also potentially transferable to coupled-cluster theory. In the second part, we studied monomeric and dimeric glycerol radical cations and their photo-induced dissociation in collaboration with Prof. Leone and his group. Understanding the mechanistic details involved in these processes are essential for further studies on the combustion of glycerol and carbohydrates. To our surprise, we found that in most cases, the experimentally observed appearance energies arise from the separation of product fragments from one another rather than rearrangement to products. The final chapters of this work focus on the development, assessment, and application of the spin-flip method, which is a single-reference approach, but capable of describing multi-reference problems. Systems exhibiting multi-reference character, which arises from the (near-) degeneracy of orbital energies, are amongst the most interesting in chemistry, biology and materials science, yet amongst the most challenging to study with electronic structure methods. In particular, we explored a substituted dimeric BPBP molecule with potential tetraradical character, which gained attention as one of the most promising candidates for an organic conductor. Furthermore, we extended the spin-flip approach to include variable orbital active spaces and multiple spin-flips. This allowed us to perform wave-function-based studies of ground- and excited-states of polynuclear metal complexes, polyradicals, and bond-dissociation processes involving three or more bonds.

Switch for serial or parallel communication networks

DOEpatents

Crosette, D.B.

1994-07-19

A communication switch apparatus and a method for use in a geographically extensive serial, parallel or hybrid communication network linking a multi-processor or parallel processing system has a very low software processing overhead in order to accommodate random burst of high density data. Associated with each processor is a communication switch. A data source and a data destination, a sensor suite or robot for example, may also be associated with a switch. The configuration of the switches in the network are coordinated through a master processor node and depends on the operational phase of the multi-processor network: data acquisition, data processing, and data exchange. The master processor node passes information on the state to be assumed by each switch to the processor node associated with the switch. The processor node then operates a series of multi-state switches internal to each communication switch. The communication switch does not parse and interpret communication protocol and message routing information. During a data acquisition phase, the communication switch couples sensors producing data to the processor node associated with the switch, to a downlink destination on the communications network, or to both. It also may couple an uplink data source to its processor node. During the data exchange phase, the switch couples its processor node or an uplink data source to a downlink destination (which may include a processor node or a robot), or couples an uplink source to its processor node and its processor node to a downlink destination. 9 figs.

Switch for serial or parallel communication networks

DOEpatents

Crosette, Dario B.

1994-01-01

A communication switch apparatus and a method for use in a geographically extensive serial, parallel or hybrid communication network linking a multi-processor or parallel processing system has a very low software processing overhead in order to accommodate random burst of high density data. Associated with each processor is a communication switch. A data source and a data destination, a sensor suite or robot for example, may also be associated with a switch. The configuration of the switches in the network are coordinated through a master processor node and depends on the operational phase of the multi-processor network: data acquisition, data processing, and data exchange. The master processor node passes information on the state to be assumed by each switch to the processor node associated with the switch. The processor node then operates a series of multi-state switches internal to each communication switch. The communication switch does not parse and interpret communication protocol and message routing information. During a data acquisition phase, the communication switch couples sensors producing data to the processor node associated with the switch, to a downlink destination on the communications network, or to both. It also may couple an uplink data source to its processor node. During the data exchange phase, the switch couples its processor node or an uplink data source to a downlink destination (which may include a processor node or a robot), or couples an uplink source to its processor node and its processor node to a downlink destination.

Chimera states in multi-strain epidemic models with temporary immunity

NASA Astrophysics Data System (ADS)

Bauer, Larissa; Bassett, Jason; Hövel, Philipp; Kyrychko, Yuliya N.; Blyuss, Konstantin B.

2017-11-01

We investigate a time-delayed epidemic model for multi-strain diseases with temporary immunity. In the absence of cross-immunity between strains, dynamics of each individual strain exhibit emergence and annihilation of limit cycles due to a Hopf bifurcation of the endemic equilibrium, and a saddle-node bifurcation of limit cycles depending on the time delay associated with duration of temporary immunity. Effects of all-to-all and non-local coupling topologies are systematically investigated by means of numerical simulations, and they suggest that cross-immunity is able to induce a diverse range of complex dynamical behaviors and synchronization patterns, including discrete traveling waves, solitary states, and amplitude chimeras. Interestingly, chimera states are observed for narrower cross-immunity kernels, which can have profound implications for understanding the dynamics of multi-strain diseases.

Excitation energies from particle-particle random phase approximation with accurate optimized effective potentials

NASA Astrophysics Data System (ADS)

Jin, Ye; Yang, Yang; Zhang, Du; Peng, Degao; Yang, Weitao

2017-10-01

The optimized effective potential (OEP) that gives accurate Kohn-Sham (KS) orbitals and orbital energies can be obtained from a given reference electron density. These OEP-KS orbitals and orbital energies are used here for calculating electronic excited states with the particle-particle random phase approximation (pp-RPA). Our calculations allow the examination of pp-RPA excitation energies with the exact KS density functional theory (DFT). Various input densities are investigated. Specifically, the excitation energies using the OEP with the electron densities from the coupled-cluster singles and doubles method display the lowest mean absolute error from the reference data for the low-lying excited states. This study probes into the theoretical limit of the pp-RPA excitation energies with the exact KS-DFT orbitals and orbital energies. We believe that higher-order correlation contributions beyond the pp-RPA bare Coulomb kernel are needed in order to achieve even higher accuracy in excitation energy calculations.

Photodissociation of N2O: triplet states and triplet channel.

PubMed

Schinke, R; Schmidt, J A; Johnson, M S

2011-11-21

The role of triplet states in the UV photodissociation of N(2)O is investigated by means of quantum mechanical wave packet calculations. Global potential energy surfaces are calculated for the lowest two (3)A' and the lowest two (3)A'' states at the multi-reference configuration interaction level of electronic structure theory using the augmented valence quadruple zeta atomic basis set. Because of extremely small transition dipole moments with the ground electronic state, excitation of the triplet states has only a marginal effect on the far red tail of the absorption cross section. The calculations do not show any hint of an increased absorption around 280 nm as claimed by early experimental studies. The peak observed in several electron energy loss spectra at 5.4 eV is unambiguously attributed to the lowest triplet state 1(3)A'. Excitation of the 2(1)A' state and subsequent transition to the repulsive branch of the 2(3)A'' state at intermediate NN-O separations, promoted by spin-orbit coupling, is identified as the main pathway to the N(2)((1)Σ(g)(+))+O((3)P) triplet channel. The yield, determined in two-state wave packet calculations employing calculated spin-orbit matrix elements, is 0.002 as compared to 0.005 ± 0.002 measured by Nishida et al. [J. Phys. Chem. A 108, 2451 (2004)].

Politics First: Examining the Practice of the Multi-District Superintendent

ERIC Educational Resources Information Center

Hall, Daniella; McHenry-Sorber, Erin

2017-01-01

Over the past decade, multiple states have implemented a form of regional school district consolidation referred to as multi-district unions. Their organizational structure enables districts to retain individual school boards within regional local education agencies, all of which are overseen by a superintendent and a central board. However, no…

Multi-channels coupling-induced pattern transition in a tri-layer neuronal network

NASA Astrophysics Data System (ADS)

Wu, Fuqiang; Wang, Ya; Ma, Jun; Jin, Wuyin; Hobiny, Aatef

2018-03-01

Neurons in nerve system show complex electrical behaviors due to complex connection types and diversity in excitability. A tri-layer network is constructed to investigate the signal propagation and pattern formation by selecting different coupling channels between layers. Each layer is set as different states, and the local kinetics is described by Hindmarsh-Rose neuron model. By changing the number of coupling channels between layers and the state of the first layer, the collective behaviors of each layer and synchronization pattern of network are investigated. A statistical factor of synchronization on each layer is calculated. It is found that quiescent state in the second layer can be excited and disordered state in the third layer is suppressed when the first layer is controlled by a pacemaker, and the developed state is dependent on the number of coupling channels. Furthermore, the collapse in the first layer can cause breakdown of other layers in the network, and the mechanism is that disordered state in the third layer is enhanced when sampled signals from the collapsed layer can impose continuous disturbance on the next layer.

Non-minimal derivative couplings of the composite metric

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

Heisenberg, Lavinia, E-mail: laviniah@kth.se

2015-11-01

In the context of massive gravity, bi-gravity and multi-gravity non-minimal matter couplings via a specific composite effective metric were investigated recently. Even if these couplings generically reintroduce the Boulware-Deser ghost, this composite metric is unique in the sense that the ghost reemerges only beyond the decoupling limit and the matter quantum loop corrections do not detune the potential interactions. We consider non-minimal derivative couplings of the composite metric to matter fields for a specific subclass of Horndeski scalar-tensor interactions. We first explore these couplings in the mini-superspace and investigate in which scenario the ghost remains absent. We further study thesemore » non-minimal derivative couplings in the decoupling-limit of the theory and show that the equation of motion for the helicity-0 mode remains second order in derivatives. Finally, we discuss preliminary implications for cosmology.« less

Non-minimal derivative couplings of the composite metric

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

Heisenberg, Lavinia; Department of Physics & The Oskar Klein Centre,AlbaNova University Centre, 10691 Stockholm

2015-11-04

In the context of massive gravity, bi-gravity and multi-gravity non-minimal matter couplings via a specific composite effective metric were investigated recently. Even if these couplings generically reintroduce the Boulware-Deser ghost, this composite metric is unique in the sense that the ghost reemerges only beyond the decoupling limit and the matter quantum loop corrections do not detune the potential interactions. We consider non-minimal derivative couplings of the composite metric to matter fields for a specific subclass of Horndeski scalar-tensor interactions. We first explore these couplings in the mini-superspace and investigate in which scenario the ghost remains absent. We further study thesemore » non-minimal derivative couplings in the decoupling-limit of the theory and show that the equation of motion for the helicity-0 mode remains second order in derivatives. Finally, we discuss preliminary implications for cosmology.« less

Improved sensitivity and specificity for resting state and task fMRI with multiband multi-echo EPI compared to multi-echo EPI at 7 T.

PubMed

Boyacioğlu, Rasim; Schulz, Jenni; Koopmans, Peter J; Barth, Markus; Norris, David G

2015-10-01

A multiband multi-echo (MBME) sequence is implemented and compared to a matched standard multi-echo (ME) protocol to investigate the potential improvement in sensitivity and spatial specificity at 7 T for resting state and task fMRI. ME acquisition is attractive because BOLD sensitivity is less affected by variation in T2*, and because of the potential for separating BOLD and non-BOLD signal components. MBME further reduces TR thus increasing the potential reduction in physiological noise. In this study we used FSL-FIX to clean ME and MBME resting state and task fMRI data (both 3.5mm isotropic). After noise correction, the detection of resting state networks improves with more non-artifactual independent components being observed. Additional activation clusters for task data are discovered for MBME data (increased sensitivity) whereas existing clusters become more localized for resting state (improved spatial specificity). The results obtained indicate that MBME is superior to ME at high field strengths. Copyright © 2015 Elsevier Inc. All rights reserved.

Dynamic Evaluation of Two Decades of WRF-CMAQ Ozone Simulations over the Contiguous United States (2017 MAC-MAQ Conference Presentation)

EPA Science Inventory

Dynamic evaluation of two decades of ozone simulations performed with the fully coupled Weather Research and Forecasting (WRF)–Community Multi-scale Air Quality (CMAQ) model over the contiguous United States is conducted to assess how well the changes in observed ozone air ...

Novel strategy to implement active-space coupled-cluster methods

NASA Astrophysics Data System (ADS)

Rolik, Zoltán; Kállay, Mihály

2018-03-01

A new approach is presented for the efficient implementation of coupled-cluster (CC) methods including higher excitations based on a molecular orbital space partitioned into active and inactive orbitals. In the new framework, the string representation of amplitudes and intermediates is used as long as it is beneficial, but the contractions are evaluated as matrix products. Using a new diagrammatic technique, the CC equations are represented in a compact form due to the string notations we introduced. As an application of these ideas, a new automated implementation of the single-reference-based multi-reference CC equations is presented for arbitrary excitation levels. The new program can be considered as an improvement over the previous implementations in many respects; e.g., diagram contributions are evaluated by efficient vectorized subroutines. Timings for test calculations for various complete active-space problems are presented. As an application of the new code, the weak interactions in the Be dimer were studied.

Reconfigurable assembly work station

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

Lin, Yhu-Tin; Abell, Jeffrey A.; Spicer, John Patrick

A reconfigurable autonomous workstation includes a multi-faced superstructure including a horizontally-arranged frame section supported on a plurality of posts. The posts form a plurality of vertical faces arranged between adjacent pairs of the posts, the faces including first and second faces and a power distribution and position reference face. A controllable robotic arm suspends from the rectangular frame section, and a work table fixedly couples to the power distribution and position reference face. A plurality of conveyor tables are fixedly coupled to the work table including a first conveyor table through the first face and a second conveyor table throughmore » the second face. A vision system monitors the work table and each of the conveyor tables. A programmable controller monitors signal inputs from the vision system to identify and determine orientation of the component on the first conveyor table and control the robotic arm to execute an assembly task.« less

[Construction and application of economy-pollution-environment three-dimensional evaluation model for district].

PubMed

Fan, Xin-Gang; Mi, Wen-Bao; Ma, Zhen-Ning

2015-02-01

For deep analysis on the regional environmental economic system, the paper analyzes the mutual relation of regional economy development, environmental quality, environmental pollution, and builds the theoretical basis. Then, the economy-pollution-environment quality three-dimensional coupling evaluation model for district is constructed. It includes economic development level index, environmental pollution index, and environmental quality index. The model is a cube, which has spatialization and visualization characteristics. The model includes 8 sub cubes, which expresses 8 types of state, e. g. low pollution-inferior quality-low level of economic development etc. The model can be used to evaluate the status of region, divide development phase, analyze evolution trend etc. It has two ways including relative meaning evaluation (RME) and absolute meaning evaluation (AME). Based on the model, Yinchuan City in the Ningxia Hui Autonomous Region is used as an example for the empirical study. Using RME, compared with Guangzhou city, The result shows that the Yinchuan City has been a high pollution-low quality-low level of economic development state for a long period during 1996-2010. After 2007, the state changed to a high pollution-high quality-low level of economic development. Now, the environmental quality of Yinchuan city gets better, but pollutant discharge pressure is high, and tends to be the break point of high environment quality and low environment. With AME, using national standard, the Yinchuan City remains a high pollution-low quality-low level of economic development state during 1996-2010. Empirical research verifies that different target reference areas and relevant national standards have different main parameters, the evaluating result has an flexible range. The dimensionless data enhances the coupling of index. The data position in model increases the visibility to the environmental management decisions. The model improves mismatches of calculated data size, time asymmetry of spatial data, verification of the former multi-target coupling model.

Darboux transformation of the coupled nonisospectral Gross-Pitaevskii system and its multi-component generalization

NASA Astrophysics Data System (ADS)

Xu, Tao; Chen, Yong

2018-04-01

In this paper, we extend the one-component Gross-Pitaevskii (GP) equation to the two-component coupled GP system including damping term, linear and parabolic density profiles. The Lax pair with nonisospectral parameter and infinitely-many conservation laws of this coupled GP system are presented. Actually, the Darboux transformation (DT) for this kind of nonautonomous system is essentially different from the autonomous case. Consequently, we construct the DT of the coupled GP equations, besides, nonautonomous multi-solitons, one-breather and the first-order rogue wave are also obtained. Various kinds of one-soliton solution are constructed, which include stationary one-soliton and nonautonomous one-soliton propagating along the negative (positive) direction of x-axis. The interaction of two solitons and two-soliton bound state are demonstrated respectively. We get the nonautonomous one-breather on a curved background and this background is completely controlled by the parameter β. Using a limiting process, the nonautonomous first-order rogue wave can be obtained. Furthermore, some dynamic structures of these analytical solutions are discussed in detail. In addition, the multi-component generalization of GP equations are given, then the corresponding Lax pair and DT are also constructed.

Radiative transfer modelling inside thermal protection system using hybrid homogenization method for a backward Monte Carlo method coupled with Mie theory

NASA Astrophysics Data System (ADS)

Le Foll, S.; André, F.; Delmas, A.; Bouilly, J. M.; Aspa, Y.

2012-06-01

A backward Monte Carlo method for modelling the spectral directional emittance of fibrous media has been developed. It uses Mie theory to calculate the radiative properties of single fibres, modelled as infinite cylinders, and the complex refractive index is computed by a Drude-Lorenz model for the dielectric function. The absorption and scattering coefficient are homogenised over several fibres, but the scattering phase function of a single one is used to determine the scattering direction of energy inside the medium. Sensitivity analysis based on several Monte Carlo results has been performed to estimate coefficients for a Multi-Linear Model (MLM) specifically developed for inverse analysis of experimental data. This model concurs with the Monte Carlo method and is highly computationally efficient. In contrast, the surface emissivity model, which assumes an opaque medium, shows poor agreement with the reference Monte Carlo calculations.

Multi-field coupled sensing network for health monitoring of composite bolted joint

NASA Astrophysics Data System (ADS)

Wang, Yishou; Qing, Xinlin; Dong, Liang; Banerjee, Sourav

2016-04-01

Advanced fiber reinforced composite materials are becoming the main structural materials of next generation of aircraft because of their high strength and stiffness to weight ratios, and excellent designability. As key components of large composite structures, joints play important roles to ensure the integrity of the composite structures. However, it is very difficult to analyze the strength and failure modes of composite joints due to their complex nonlinear coupling factors. Therefore, there is a need to monitor, diagnose, evaluate and predict the structure state of composite joints. This paper proposes a multi-field coupled sensing network for health monitoring of composite bolted joints. Major work of this paper includes: 1) The concept of multifunctional sensor layer integrated with eddy current sensors, Rogowski coil and arrayed piezoelectric sensors; 2) Development of the process for integrating the eddy current sensor foil, Rogowski coil and piezoelectric sensor array in multifunctional sensor layer; 3) A new concept of smart composite joint with multifunctional sensing capability. The challenges for building such a structural state sensing system and some solutions to address the challenges are also discussed in the study.

VERAIn

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

Simunovic, Srdjan

2015-02-16

CASL's modeling and simulation technology, the Virtual Environment for Reactor Applications (VERA), incorporates coupled physics and science-based models, state-of-the-art numerical methods, modern computational science, integrated uncertainty quantification (UQ) and validation against data from operating pressurized water reactors (PWRs), single-effect experiments, and integral tests. The computational simulation component of VERA is the VERA Core Simulator (VERA-CS). The core simulator is the specific collection of multi-physics computer codes used to model and deplete a LWR core over multiple cycles. The core simulator has a single common input file that drives all of the different physics codes. The parser code, VERAIn, converts VERAmore » Input into an XML file that is used as input to different VERA codes.« less

Bromine isotope ratio measurements in seawater by multi-collector inductively coupled plasma-mass spectrometry with a conventional sample introduction system.

PubMed

de Gois, Jefferson S; Vallelonga, Paul; Spolaor, Andrea; Devulder, Veerle; Borges, Daniel L G; Vanhaecke, Frank

2016-01-01

A simple and accurate methodology for Br isotope ratio measurements in seawater by multi-collector inductively coupled plasma-mass spectrometry (MC-ICP-MS) with pneumatic nebulization for sample introduction was developed. The Br(+) signals could be measured interference-free at high mass resolution. Memory effects for Br were counteracted using 5 mmol L(-1) of NH4OH in sample, standard, and wash solutions. The major cation load of seawater was removed via cation exchange chromatography using Dowex 50WX8 resin. Subsequent Br preconcentration was accomplished via evaporation of the sample solution at 90 °C, which did not induce Br losses or isotope fractionation. Mass discrimination was corrected for by external correction using a Cl-matched standard measured in a sample-standard bracketing approach, although Sr, Ge, and Se were also tested as potential internal standards for internal correction for mass discrimination. The δ(81)Br (versus standard mean ocean bromide (SMOB)) values thus obtained for the NaBr isotopic reference material NIST SRM 977 and for IRMM BCR-403 seawater certified reference material are in agreement with literature values. For NIST SRM 977, the (81)Br/(79)Br ratio (0.97291) was determined with a precision ≤0.08‰ relative standard deviation (RSD).

Intimate partner sexual and physical violence among women in Togo, West Africa: prevalence, associated factors, and the specific role of HIV infection.

PubMed

Burgos-Soto, Juan; Orne-Gliemann, Joanna; Encrenaz, Gaëlle; Patassi, Akouda; Woronowski, Aurore; Kariyiare, Benjamin; Lawson-Evi, Annette K; Leroy, Valériane; Dabis, François; Ekouevi, Didier K; Becquet, Renaud

2014-01-01

A substantial proportion of newly diagnosed HIV infections in sub-Saharan Africa occur within serodiscordant cohabiting heterosexual couples. Intimate partner violence is a major concern for couple-oriented HIV preventive approaches. This study aimed at estimating the prevalence and associated factors of intimate partner physical and sexual violence among HIV-infected and -uninfected women in Togo. We also described the severity and consequences of this violence as well as care-seeking behaviors of women exposed to intimate partner violence. A cross-sectional survey was conducted between May and July 2011 within Sylvanus Olympio University Hospital in Lomé. HIV-infected women attending HIV care and uninfected women attending postnatal care and/or children immunization visits were interviewed. Intimate partner physical and sexual violence and controlling behaviors were assessed using an adapted version of the WHO Multi-country study on Women's Health and Life Events questionnaire. Overall, 150 HIV-uninfected and 304 HIV-infected women accepted to be interviewed. The prevalence rates of lifetime physical and sexual violence among HIV-infected women were significantly higher than among uninfected women (63.1 vs. 39.3%, p<0.01 and 69.7 vs. 35.3%, p<0.01, respectively). Forty-two percent of the women reported having ever had physical injuries as a consequence of intimate partner violence. Among injured women, only one-third had ever disclosed real causes of injuries to medical staff and none of them had been referred to local organizations to receive appropriate psychological support. Regardless of HIV status and after adjustment on potential confounders, the risk of intimate partner physical and sexual violence was strongly and significantly associated with male partner multi-partnership and early start of sexual life. Among uninfected women, physical violence was significantly associated with gender submissive attitudes. The prevalence rates of both lifetime physical and sexual violence were very high among HIV-uninfected women and even higher among HIV-infected women recruited in health facilities in this West African country. Screening for intimate partner violence should be systematic in health-care settings, and specifically within HIV care services. At a time of increased investments in couple-oriented HIV prevention interventions, further longitudinal research to better understanding of HIV-serodiscordant couple dynamics in terms of intimate partner violence is needed.

Ensemble Data Assimilation for Streamflow Forecasting: Experiments with Ensemble Kalman Filter and Particle Filter

NASA Astrophysics Data System (ADS)

Hirpa, F. A.; Gebremichael, M.; Hopson, T. M.; Wojick, R.

2011-12-01

We present results of data assimilation of ground discharge observation and remotely sensed soil moisture observations into Sacramento Soil Moisture Accounting (SACSMA) model in a small watershed (1593 km2) in Minnesota, the Unites States. Specifically, we perform assimilation experiments with Ensemble Kalman Filter (EnKF) and Particle Filter (PF) in order to improve streamflow forecast accuracy at six hourly time step. The EnKF updates the soil moisture states in the SACSMA from the relative errors of the model and observations, while the PF adjust the weights of the state ensemble members based on the likelihood of the forecast. Results of the improvements of each filter over the reference model (without data assimilation) will be presented. Finally, the EnKF and PF are coupled together to further improve the streamflow forecast accuracy.

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

Gundlach-Graham, Alexander W.; Dennis, Elise; Ray, Steven J.

An inductively coupled plasma distance-of-flight mass spectrometer (ICP-DOFMS) has been coupled with laser-ablation (LA) sample introduction for the elemental analysis of solids. ICP-DOFMS is well suited for the analysis of laser-generated aerosols because it offers both high-speed mass analysis and simultaneous multi-elemental detection. Here, we evaluate the analytical performance of the LA-ICP-DOFMS instrument, equipped with a microchannel plate-based imaging detector, for the measurement of steady-state LA signals, as well as transient signals produced from single LA events. Steady-state detection limits are 1 mg g1, and absolute single-pulse LA detection limits are 200 fg for uranium; the system is shown capablemore » of performing time-resolved single-pulse LA analysis. By leveraging the benefits of simultaneous multi-elemental detection, we also attain a good shot-to-shot reproducibility of 6% relative standard deviation (RSD) and isotope-ratio precision of 0.3% RSD with a 10 s integration time.« less

Central Administrations of Public Multi-Campus College and University Systems. Core Functions and Cost Pressures with Reference to the Central Administration of the State University of New York. Studies in Public Higher Education. Number 1.

ERIC Educational Resources Information Center

Johnstone, D. Bruce

This essay examines the administration of public multi-campus universities, focusing in particular on central administration and the State University of New York (SUNY) system and on responses to the need for fiscal austerity. Before treatment of the main topic begins, the essay offers a look at five reasons for the suspicion and resentment that…

A tightly coupled non-equilibrium model for inductively coupled radio-frequency plasmas

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

Munafò, A., E-mail: munafo@illinois.edu; Alfuhaid, S. A., E-mail: alfuhai2@illinois.edu; Panesi, M., E-mail: mpanesi@illinois.edu

2015-10-07

The objective of the present work is the development of a tightly coupled magneto-hydrodynamic model for inductively coupled radio-frequency plasmas. Non Local Thermodynamic Equilibrium (NLTE) effects are described based on a hybrid State-to-State approach. A multi-temperature formulation is used to account for thermal non-equilibrium between translation of heavy-particles and vibration of molecules. Excited electronic states of atoms are instead treated as separate pseudo-species, allowing for non-Boltzmann distributions of their populations. Free-electrons are assumed Maxwellian at their own temperature. The governing equations for the electro-magnetic field and the gas properties (e.g., chemical composition and temperatures) are written as a coupled systemmore » of time-dependent conservation laws. Steady-state solutions are obtained by means of an implicit Finite Volume method. The results obtained in both LTE and NLTE conditions over a broad spectrum of operating conditions demonstrate the robustness of the proposed coupled numerical method. The analysis of chemical composition and temperature distributions along the torch radius shows that: (i) the use of the LTE assumption may lead to an inaccurate prediction of the thermo-chemical state of the gas, and (ii) non-equilibrium phenomena play a significant role close the walls, due to the combined effects of Ohmic heating and macroscopic gradients.« less

Intersystem-crossing and phosphorescence rates in fac-Ir(III)(ppy)3: a theoretical study involving multi-reference configuration interaction wavefunctions.

PubMed

Kleinschmidt, Martin; van Wüllen, Christoph; Marian, Christel M

2015-03-07

We have employed combined density functional theory and multi-reference configuration interaction methods including spin-orbit coupling (SOC) effects to investigate the photophysics of the green phosphorescent emitter fac-tris-(2-phenylpyridine)iridium (fac-Ir(ppy)3). A critical evaluation of our quantum chemical approaches shows that a perturbational treatment of SOC is the method of choice for computing the UV/Vis spectrum of this heavy transition metal complex while multi-reference spin-orbit configuration interaction is preferable for calculating the phosphorescence rates. The particular choice of the spin-orbit interaction operator is found to be of minor importance. Intersystem crossing (ISC) rates have been determined by Fourier transformation of the time correlation function of the transition including Dushinsky rotations. In the electronic ground state, fac-Ir(ppy)3 is C3 symmetric. The calculated UV/Vis spectrum is in excellent agreement with experiment. The effect of SOC is particularly pronounced for the metal-to-ligand charge transfer (MLCT) band in the visible region of the absorption spectrum which does not only extend its spectral onset towards longer wavelengths but also experiences a blue shift of its maximum. Pseudo-Jahn-Teller interaction leads to asymmetric coordinate displacements in the lowest MLCT states. Substantial electronic SOC and a small energy gap make ISC an ultrafast process in fac-Ir(ppy)3. For the S1↝T1 non-radiative transition, we compute a rate constant of kISC = 6.9 × 10(12) s(-1) which exceeds the rate constant of radiative decay to the electronic ground state by more than six orders of magnitude, in agreement with the experimental observation of a subpicosecond ISC process and a triplet quantum yield close to unity. As a consequence of the geometric distortion in the T1 state, the T1 → S0 transition densities are localized on one of the phenylpyridyl moieties. In our best quantum chemical model, we obtain phosphorescence decay times of 264 μs, 13 μs, and 0.9 μs, respectively, for the T1,I, T1,II, and T1,III fine-structure levels in dichloromethane (DCM) solution. In addition to reproducing the correct orders of magnitude for the individual phosphorescence emission probabilities, our theoretical study gives insight into the underlying mechanisms. In terms of intensity borrowing from spin-allowed transitions, the low emission probability of the T1,I substate is caused by the mutual cancellation of contributions from several singlet states to the total transition dipole moment. Their contributions do not cancel but add up in case of the much faster T1,III → S0 emission while the T1,II → S0 emission is dominated by intensity borrowing from a single spin-allowed process, i.e., the S2 → S0 transition.

μ SR Investigation of Superconducting PbTaSe2

NASA Astrophysics Data System (ADS)

Wilson, Murray; Hallas, Alannah; Cai, Yipeng; Guo, Shengli; Gong, Zizhou; Ali, Mazhar; Cava, Robert; Uemura, Yasutomo; Luke, Graeme

Noncentrosymmetric superconductors are a topic of considerable interest in the condensed matter physics community. These materials have the potential to exhibit exotic superconducting states, particularly in the presence of strong spin orbit coupling. PbTaSe2 is a noncentrosymmetric material which has very strong spin orbit coupling, and is superconducting with a TC of 3.6 K. Previous studies of this material have identified exotic properties such as Dirac cones gapped by spin-orbit coupling, a topological semi-metal state, and possible multi-band superconductivity. To further explore this material, it is of considerable interest to investigate the pairing symmetry of the superconducting state, and determine whether odd-parity superconductivity may exist. In this talk we will present a μSR investigation of the penetration depth temperature dependece to infer the pairing symmetry. We will also present zero field μSR measurements which suggest that this material has an even-parity superconducting state.

CERES: An ab initio code dedicated to the calculation of the electronic structure and magnetic properties of lanthanide complexes.

PubMed

Calvello, Simone; Piccardo, Matteo; Rao, Shashank Vittal; Soncini, Alessandro

2018-03-05

We have developed and implemented a new ab initio code, Ceres (Computational Emulator of Rare Earth Systems), completely written in C++11, which is dedicated to the efficient calculation of the electronic structure and magnetic properties of the crystal field states arising from the splitting of the ground state spin-orbit multiplet in lanthanide complexes. The new code gains efficiency via an optimized implementation of a direct configurational averaged Hartree-Fock (CAHF) algorithm for the determination of 4f quasi-atomic active orbitals common to all multi-electron spin manifolds contributing to the ground spin-orbit multiplet of the lanthanide ion. The new CAHF implementation is based on quasi-Newton convergence acceleration techniques coupled to an efficient library for the direct evaluation of molecular integrals, and problem-specific density matrix guess strategies. After describing the main features of the new code, we compare its efficiency with the current state-of-the-art ab initio strategy to determine crystal field levels and properties, and show that our methodology, as implemented in Ceres, represents a more time-efficient computational strategy for the evaluation of the magnetic properties of lanthanide complexes, also allowing a full representation of non-perturbative spin-orbit coupling effects. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Vibronic eigenstates and the geometric phase effect in the 2E″ state of NO3.

PubMed

Eisfeld, Wolfgang; Viel, Alexandra

2017-01-21

The 2 E″ state of NO 3 , a prototype for the Jahn-Teller effect, has been an enigma and a challenge for a long time for both experiment and theory. We present a detailed theoretical study of the vibronic quantum dynamics in this electronic state, uncovering the effects of tunnelling, geometric phase, and symmetry. To this end, 45 vibronic levels of NO 3 in the 2 E″ state are determined accurately and analyzed thoroughly. The computation is based on a high quality diabatic potential representation of the two-sheeted surface of the 2 E″ state developed by us [W. Eisfeld et al., J. Chem. Phys. 140, 224109 (2014)] and on the multi-configuration time dependent Hartree approach. The vibrational eigenstates of the NO 3 - anion are determined and analyzed as well to gain a deeper understanding of the symmetry properties of such D 3h symmetric systems. To this end, 61 eigenstates of the NO 3 - anion ground state are computed using the single sheeted potential surface of the 1 A 1 state published in the same reference quoted above. The assignments of both the vibrational and vibronic levels are discussed. A simple model is proposed to rationalize the computed NO 3 spectrum strongly influenced by the Jahn-Teller couplings, the associated geometric phase effect, and the tunnelling. Comparison with the available spectroscopic data is also presented.

A preliminary investigation of forest carbon changes associated with land-use change in northern New England

Treesearch

Daolan Zheng; Linda S. Heath; Mark J. Ducey; James E. Smith

2009-01-01

Maine (ME), New Hampshire (NH), and Vermont (VT) are three of the four most heavily forested states in the United States. In these states, we examined how land-use change, at the Anderson Level I classification, affected regional forest carbon using the 30-m Multi-Resolution Land Characteristics Consortium 1992/2001 Retrofit Land Cover Change product coupled with...

Ab initio multireference study of the BN molecule

NASA Technical Reports Server (NTRS)

Martin, J. M. L.; Lee, Timothy J.; Scuseria, Gustavo E.; Taylor, Peter R.

1992-01-01

The lowest 1Sigma(+) and 3Pi states of the BN molecule are studied using multireference configuration interaction (MRCI) and averaged coupled-pair functional (ACPF) methods and large atomic natural orbital (ANO) basis sets, as well as several coupled cluster methods. Our calculations strongly support a 3Pi ground state, but the a1Sigma(+) state lies only 381 +/- 100/cm higher. The a1Sigma(+) state wave function exhibits strong multireference character and, consequently, the predictions of the perturbationally-based single-reference CCSD(T) coupled cluster method are not as reliable in this case as the multireference results. The theoretical predictions for the spectroscopic constants of BN are in good agreement with experiment for the Chi3Pi state, but strongly suggest a misassignment of the fundamental vibrational frequency for the a1Sigma(+) state.

Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients

NASA Astrophysics Data System (ADS)

Shiozaki, Toru; Győrffy, Werner; Celani, Paolo; Werner, Hans-Joachim

2011-08-01

The extended multireference quasi-degenerate perturbation theory, proposed by Granovsky [J. Chem. Phys. 134, 214113 (2011)], is combined with internally contracted multi-state complete active space second-order perturbation theory (XMS-CASPT2). The first-order wavefunction is expanded in terms of the union of internally contracted basis functions generated from all the reference functions, which guarantees invariance of the theory with respect to unitary rotations of the reference functions. The method yields improved potentials in the vicinity of avoided crossings and conical intersections. The theory for computing nuclear energy gradients for MS-CASPT2 and XMS-CASPT2 is also presented and the first implementation of these gradient methods is reported. A number of illustrative applications of the new methods are presented.

Final report on LDRD project : coupling strategies for multi-physics applications.

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

Hopkins, Matthew Morgan; Moffat, Harry K.; Carnes, Brian

Many current and future modeling applications at Sandia including ASC milestones will critically depend on the simultaneous solution of vastly different physical phenomena. Issues due to code coupling are often not addressed, understood, or even recognized. The objectives of the LDRD has been both in theory and in code development. We will show that we have provided a fundamental analysis of coupling, i.e., when strong coupling vs. a successive substitution strategy is needed. We have enabled the implementation of tighter coupling strategies through additions to the NOX and Sierra code suites to make coupling strategies available now. We have leveragedmore » existing functionality to do this. Specifically, we have built into NOX the capability to handle fully coupled simulations from multiple codes, and we have also built into NOX the capability to handle Jacobi Free Newton Krylov simulations that link multiple applications. We show how this capability may be accessed from within the Sierra Framework as well as from outside of Sierra. The critical impact from this LDRD is that we have shown how and have delivered strategies for enabling strong Newton-based coupling while respecting the modularity of existing codes. This will facilitate the use of these codes in a coupled manner to solve multi-physic applications.« less

Transcending the slow bimolecular recombination in lead-halide perovskites for electroluminescence

PubMed Central

Xing, Guichuan; Wu, Bo; Wu, Xiangyang; Li, Mingjie; Du, Bin; Wei, Qi; Guo, Jia; Yeow, Edwin K. L.; Sum, Tze Chien; Huang, Wei

2017-01-01

The slow bimolecular recombination that drives three-dimensional lead-halide perovskites' outstanding photovoltaic performance is conversely a fundamental limitation for electroluminescence. Under electroluminescence working conditions with typical charge densities lower than 1015 cm−3, defect-states trapping in three-dimensional perovskites competes effectively with the bimolecular radiative recombination. Herein, we overcome this limitation using van-der-Waals-coupled Ruddlesden-Popper perovskite multi-quantum-wells. Injected charge carriers are rapidly localized from adjacent thin few layer (n≤4) multi-quantum-wells to the thick (n≥5) multi-quantum-wells with extremely high efficiency (over 85%) through quantum coupling. Light emission originates from excitonic recombination in the thick multi-quantum-wells at much higher decay rate and efficiency than bimolecular recombination in three-dimensional perovskites. These multi-quantum-wells retain the simple solution processability and high charge carrier mobility of two-dimensional lead-halide perovskites. Importantly, these Ruddlesden-Popper perovskites offer new functionalities unavailable in single phase constituents, permitting the transcendence of the slow bimolecular recombination bottleneck in lead-halide perovskites for efficient electroluminescence. PMID:28239146

Transcending the slow bimolecular recombination in lead-halide perovskites for electroluminescence.

PubMed

Xing, Guichuan; Wu, Bo; Wu, Xiangyang; Li, Mingjie; Du, Bin; Wei, Qi; Guo, Jia; Yeow, Edwin K L; Sum, Tze Chien; Huang, Wei

2017-02-27

The slow bimolecular recombination that drives three-dimensional lead-halide perovskites' outstanding photovoltaic performance is conversely a fundamental limitation for electroluminescence. Under electroluminescence working conditions with typical charge densities lower than 10 15  cm -3 , defect-states trapping in three-dimensional perovskites competes effectively with the bimolecular radiative recombination. Herein, we overcome this limitation using van-der-Waals-coupled Ruddlesden-Popper perovskite multi-quantum-wells. Injected charge carriers are rapidly localized from adjacent thin few layer (n≤4) multi-quantum-wells to the thick (n≥5) multi-quantum-wells with extremely high efficiency (over 85%) through quantum coupling. Light emission originates from excitonic recombination in the thick multi-quantum-wells at much higher decay rate and efficiency than bimolecular recombination in three-dimensional perovskites. These multi-quantum-wells retain the simple solution processability and high charge carrier mobility of two-dimensional lead-halide perovskites. Importantly, these Ruddlesden-Popper perovskites offer new functionalities unavailable in single phase constituents, permitting the transcendence of the slow bimolecular recombination bottleneck in lead-halide perovskites for efficient electroluminescence.

A highly efficient autothermal microchannel reactor for ammonia decomposition: Analysis of hydrogen production in transient and steady-state regimes

NASA Astrophysics Data System (ADS)

Engelbrecht, Nicolaas; Chiuta, Steven; Bessarabov, Dmitri G.

2018-05-01

The experimental evaluation of an autothermal microchannel reactor for H2 production from NH3 decomposition is described. The reactor design incorporates an autothermal approach, with added NH3 oxidation, for coupled heat supply to the endothermic decomposition reaction. An alternating catalytic plate arrangement is used to accomplish this thermal coupling in a cocurrent flow strategy. Detailed analysis of the transient operating regime associated with reactor start-up and steady-state results is presented. The effects of operating parameters on reactor performance are investigated, specifically, the NH3 decomposition flow rate, NH3 oxidation flow rate, and fuel-oxygen equivalence ratio. Overall, the reactor exhibits rapid response time during start-up; within 60 min, H2 production is approximately 95% of steady-state values. The recommended operating point for steady-state H2 production corresponds to an NH3 decomposition flow rate of 6 NL min-1, NH3 oxidation flow rate of 4 NL min-1, and fuel-oxygen equivalence ratio of 1.4. Under these flows, NH3 conversion of 99.8% and H2 equivalent fuel cell power output of 0.71 kWe is achieved. The reactor shows good heat utilization with a thermal efficiency of 75.9%. An efficient autothermal reactor design is therefore demonstrated, which may be upscaled to a multi-kW H2 production system for commercial implementation.

Agents Technology Research

DTIC Science & Technology

2010-02-01

multi-agent reputation management. State abstraction is a technique used to allow machine learning technologies to cope with problems that have large...state abstrac- tion process to enable reinforcement learning in domains with large state spaces. State abstraction is vital to machine learning ...across a collective of independent platforms. These individual elements, often referred to as agents in the machine learning community, should exhibit both

Multi-Spacecraft Autonomous Positioning System

NASA Technical Reports Server (NTRS)

Anzalone, Evan

2015-01-01

As the number of spacecraft in simultaneous operation continues to grow, there is an increased dependency on ground-based navigation support. The current baseline system for deep space navigation utilizes Earth-based radiometric tracking, requiring long-duration observations to perform orbit determination and generate a state update. The age, complexity, and high utilization of the ground assets pose a risk to spacecraft navigation performance. In order to perform complex operations at large distances from Earth, such as extraterrestrial landing and proximity operations, autonomous systems are required. With increasingly complex mission operations, the need for frequent and Earth-independent navigation capabilities is further reinforced. The Multi-spacecraft Autonomous Positioning System (MAPS) takes advantage of the growing interspacecraft communication network and infrastructure to allow for Earth-autonomous state measurements to enable network-based space navigation. A notional concept of operations is given in figure 1. This network is already being implemented and routinely used in Martian communications through the use of the Mars Reconnaissance Orbiter and Mars Odyssey spacecraft as relays for surface assets. The growth of this communications architecture is continued through MAVEN, and future potential commercial Mars telecom orbiters. This growing network provides an initial Marslocal capability for inter-spacecraft communication and navigation. These navigation updates are enabled by cross-communication between assets in the network, coupled with onboard navigation estimation routines to integrate packet travel time to generate ranging measurements. Inter-spacecraft communication allows for frequent state broadcasts and time updates from trusted references. The architecture is a software-based solution, enabling its implementation on a wide variety of current assets, with the operational constraints and measurement accuracy determined by onboard systems.

Numerical analysis for trajectory controllability of a coupled multi-order fractional delay differential system via the shifted Jacobi method

NASA Astrophysics Data System (ADS)

Priya, B. Ganesh; Muthukumar, P.

2018-02-01

This paper deals with the trajectory controllability for a class of multi-order fractional linear systems subject to a constant delay in state vector. The solution for the coupled fractional delay differential equation is established by the Mittag-Leffler function. The necessary and sufficient condition for the trajectory controllability is formulated and proved by the generalized Gronwall's inequality. The approximate trajectory for the proposed system is obtained through the shifted Jacobi operational matrix method. The numerical simulation of the approximate solution shows the theoretical results. Finally, some remarks and comments on the existing results of constrained controllability for the fractional dynamical system are also presented.

Provenance Establishment of Stingless Bee Honey Using Multi-element Analysis in Combination with Chemometrics Techniques.

PubMed

Shadan, Aidil Fahmi; Mahat, Naji A; Wan Ibrahim, Wan Aini; Ariffin, Zaiton; Ismail, Dzulkiflee

2018-01-01

As consumption of stingless bee honey has been gaining popularity in many countries including Malaysia, ability to identify accurately its geographical origin proves pertinent for investigating fraudulent activities for consumer protection. Because a chemical signature can be location-specific, multi-element distribution patterns may prove useful for provenancing such product. Using the inductively coupled-plasma optical emission spectrometer as well as principal component analysis (PCA) and linear discriminant analysis (LDA), the distributions of multi-elements in stingless bee honey collected at four different geographical locations (North, West, East, and South) in Johor, Malaysia, were investigated. While cross-validation using PCA demonstrated 87.0% correct classification rate, the same was improved (96.2%) with the use of LDA, indicating that discrimination was possible for the different geographical regions. Therefore, utilization of multi-element analysis coupled with chemometrics techniques for assigning the provenance of stingless bee honeys for forensic applications is supported. © 2017 American Academy of Forensic Sciences.

Towards a multiconfigurational method of increments

NASA Astrophysics Data System (ADS)

Fertitta, E.; Koch, D.; Paulus, B.; Barcza, G.; Legeza, Ö.

2018-06-01

The method of increments (MoI) allows one to successfully calculate cohesive energies of bulk materials with high accuracy, but it encounters difficulties when calculating dissociation curves. The reason is that its standard formalism is based on a single Hartree-Fock (HF) configuration whose orbitals are localised and used for the many-body expansion. In situations where HF does not allow a size-consistent description of the dissociation, the MoI cannot be guaranteed to yield proper results either. Herein, we address the problem by employing a size-consistent multiconfigurational reference for the MoI formalism. This leads to a matrix equation where a coupling derived by the reference itself is employed. In principle, such an approach allows one to evaluate approximate values for the ground as well as excited states energies. While the latter are accurate close to the avoided crossing only, the ground state results are very promising for the whole dissociation curve, as shown by the comparison with density matrix renormalisation group benchmarks. We tested this two-state constant-coupling MoI on beryllium rings of different sizes and studied the error introduced by the constant coupling.

Teradiode's high brightness semiconductor lasers

NASA Astrophysics Data System (ADS)

Huang, Robin K.; Chann, Bien; Burgess, James; Lochman, Bryan; Zhou, Wang; Cruz, Mike; Cook, Rob; Dugmore, Dan; Shattuck, Jeff; Tayebati, Parviz

2016-03-01

TeraDiode is manufacturing multi-kW-class ultra-high brightness fiber-coupled direct diode lasers for industrial applications. A fiber-coupled direct diode laser with a power level of 4,680 W from a 100 μm core diameter, <0.08 numerical aperture (NA) output fiber at a single center wavelength was demonstrated. Our TeraBlade industrial platform achieves world-record brightness levels for direct diode lasers. The fiber-coupled output corresponds to a Beam Parameter Product (BPP) of 3.5 mm-mrad and is the lowest BPP multi-kW-class direct diode laser yet reported. This laser is suitable for industrial materials processing applications, including sheet metal cutting and welding. This 4-kW fiber-coupled direct diode laser has comparable brightness to that of industrial fiber lasers and CO2 lasers, and is over 10x brighter than state-of-the-art direct diode lasers. We have also demonstrated novel high peak power lasers and high brightness Mid-Infrared Lasers.

Hallmarks of Hunds coupling in the Mott insulator Ca2RuO4

PubMed Central

Sutter, D.; Fatuzzo, C. G.; Moser, S.; Kim, M.; Fittipaldi, R.; Vecchione, A.; Granata, V.; Sassa, Y.; Cossalter, F.; Gatti, G.; Grioni, M.; Rønnow, H. M.; Plumb, N. C.; Matt, C. E.; Shi, M.; Hoesch, M.; Kim, T. K.; Chang, T-R; Jeng, H-T; Jozwiak, C.; Bostwick, A.; Rotenberg, E.; Georges, A.; Neupert, T.; Chang, J.

2017-01-01

A paradigmatic case of multi-band Mott physics including spin-orbit and Hund's coupling is realized in Ca2RuO4. Progress in understanding the nature of this Mott insulating phase has been impeded by the lack of knowledge about the low-energy electronic structure. Here we provide—using angle-resolved photoemission electron spectroscopy—the band structure of the paramagnetic insulating phase of Ca2RuO4 and show how it features several distinct energy scales. Comparison to a simple analysis of atomic multiplets provides a quantitative estimate of the Hund's coupling J=0.4 eV. Furthermore, the experimental spectra are in good agreement with electronic structure calculations performed with Dynamical Mean-Field Theory. The crystal field stabilization of the dxy orbital due to c-axis contraction is shown to be essential to explain the insulating phase. These results underscore the importance of multi-band physics, Coulomb interaction and Hund's coupling that together generate the Mott insulating state of Ca2RuO4. PMID:28474681

Estimate the effective connectivity in multi-coupled neural mass model using particle swarm optimization

NASA Astrophysics Data System (ADS)

Shan, Bonan; Wang, Jiang; Deng, Bin; Zhang, Zhen; Wei, Xile

2017-03-01

Assessment of the effective connectivity among different brain regions during seizure is a crucial problem in neuroscience today. As a consequence, a new model inversion framework of brain function imaging is introduced in this manuscript. This framework is based on approximating brain networks using a multi-coupled neural mass model (NMM). NMM describes the excitatory and inhibitory neural interactions, capturing the mechanisms involved in seizure initiation, evolution and termination. Particle swarm optimization method is used to estimate the effective connectivity variation (the parameters of NMM) and the epileptiform dynamics (the states of NMM) that cannot be directly measured using electrophysiological measurement alone. The estimated effective connectivity includes both the local connectivity parameters within a single region NMM and the remote connectivity parameters between multi-coupled NMMs. When the epileptiform activities are estimated, a proportional-integral controller outputs control signal so that the epileptiform spikes can be inhibited immediately. Numerical simulations are carried out to illustrate the effectiveness of the proposed framework. The framework and the results have a profound impact on the way we detect and treat epilepsy.

Modeling of the T S D E Heater Test to Investigate Crushed Salt Reconsolidation and Rock Salt Creep for the Underground Disposal of High-Level Nuclear Waste

NASA Astrophysics Data System (ADS)

Blanco Martin, L.; Rutqvist, J.; Birkholzer, J. T.; Wolters, R.; Lux, K. H.

2014-12-01

Rock salt is a potential medium for the underground disposal of nuclear waste because it has several assets, in particular its water and gas tightness in the undisturbed state, its ability to heal induced fractures and its high thermal conductivity as compared to other shallow-crustal rocks. In addition, the run-of-mine, granular salt, may be used to backfill the mined open spaces. We present simulation results associated with coupled thermal, hydraulic and mechanical processes in the TSDE (Thermal Simulation for Drift Emplacement) experiment, conducted in the Asse salt mine in Germany [1]. During this unique test, conceived to simulate reference repository conditions for spent nuclear fuel, a significant amount of data (temperature, stress changes and displacements, among others) was measured at 20 cross-sections, distributed in two drifts in which a total of six electrical heaters were emplaced. The drifts were subsequently backfilled with crushed salt. This test has been modeled in three-dimensions, using two sequential simulators for flow (mass and heat) and geomechanics, TOUGH-FLAC and FLAC-TOUGH [2]. These simulators have recently been updated to accommodate large strains and time-dependent rheology. The numerical predictions obtained by the two simulators are compared within the framework of an international benchmark exercise, and also with experimental data. Subsequently, a re-calibration of some parameters has been performed. Modeling coupled processes in saliniferous media for nuclear waste disposal is a novel approach, and in this study it has led to the determination of some creep parameters that are very difficult to assess at the laboratory-scale because they require extremely low strain rates. Moreover, the results from the benchmark are very satisfactory and validate the capabilities of the two simulators used to study coupled thermal, mechanical and hydraulic (multi-component, multi-phase) processes relative to the underground disposal of high-level nuclear waste in rock salt. References: [1] Bechthold et al., 1999. BAMBUS-I Project. Euratom, Report EUR19124-EN. [2] Blanco Martín et al., 2014. Comparison of two sequential simulators to investigate thermal-hydraulic-mechanical processes related to nuclear waste isolation in saliniferous formations. In preparation.

Adult Romantic Relationships as Contexts of Human Development: A Multimethod Comparison of Same-Sex Couples with Opposite-Sex Dating, Engaged, and Married Dyads

ERIC Educational Resources Information Center

Roisman, Glenn I.; Clausell, Eric; Holland, Ashley; Fortuna, Keren; Elieff, Chryle

2008-01-01

This article presents a multimethod, multi-informant comparison of community samples of committed gay male (n=30) and lesbian (n=30) couples with both committed (n=50 young engaged and n=40 older married) and noncommitted (n=109 exclusively dating) heterosexual pairs. Specifically, in this study the quality of same- and opposite-sex relationships…

Functional Coupling of Human Microphysiology Systems: Intestine, Liver, Kidney Proximal Tubule, Blood-Brain Barrier and Skeletal Muscle

PubMed Central

Vernetti, Lawrence; Gough, Albert; Baetz, Nicholas; Blutt, Sarah; Broughman, James R.; Brown, Jacquelyn A.; Foulke-Abel, Jennifer; Hasan, Nesrin; In, Julie; Kelly, Edward; Kovbasnjuk, Olga; Repper, Jonathan; Senutovitch, Nina; Stabb, Janet; Yeung, Catherine; Zachos, Nick C.; Donowitz, Mark; Estes, Mary; Himmelfarb, Jonathan; Truskey, George; Wikswo, John P.; Taylor, D. Lansing

2017-01-01

Organ interactions resulting from drug, metabolite or xenobiotic transport between organs are key components of human metabolism that impact therapeutic action and toxic side effects. Preclinical animal testing often fails to predict adverse outcomes arising from sequential, multi-organ metabolism of drugs and xenobiotics. Human microphysiological systems (MPS) can model these interactions and are predicted to dramatically improve the efficiency of the drug development process. In this study, five human MPS models were evaluated for functional coupling, defined as the determination of organ interactions via an in vivo-like sequential, organ-to-organ transfer of media. MPS models representing the major absorption, metabolism and clearance organs (the jejunum, liver and kidney) were evaluated, along with skeletal muscle and neurovascular models. Three compounds were evaluated for organ-specific processing: terfenadine for pharmacokinetics (PK) and toxicity; trimethylamine (TMA) as a potentially toxic microbiome metabolite; and vitamin D3. We show that the organ-specific processing of these compounds was consistent with clinical data, and discovered that trimethylamine-N-oxide (TMAO) crosses the blood-brain barrier. These studies demonstrate the potential of human MPS for multi-organ toxicity and absorption, distribution, metabolism and excretion (ADME), provide guidance for physically coupling MPS, and offer an approach to coupling MPS with distinct media and perfusion requirements. PMID:28176881

Investigation of the S1/ICT equilibrium in fucoxanthin by ultrafast pump-dump-probe and femtosecond stimulated Raman scattering spectroscopy.

PubMed

Redeckas, Kipras; Voiciuk, Vladislava; Vengris, Mikas

2016-05-01

Time-resolved multi-pulse spectroscopic methods-pump-dump-probe (PDP) and femtosecond stimulated Raman spectroscopy-were used to investigate the excited state photodynamics of the carbonyl group containing carotenoid fucoxanthin (FX). PDP experiments show that S1 and ICT states in FX are strongly coupled and that the interstate equilibrium is rapidly (<5 ps) reestablished after one of the interacting states is deliberately depopulated. Femtosecond stimulated Raman scattering experiments indicate that S1 and ICT are vibrationally distinct species. Identification of the FSRS modes on the S1 and ICT potential energy surfaces allows us to predict a possible coupling channel for the state interaction.

Attitude and Configuration Control of Flexible Multi-Body Spacecraft

NASA Astrophysics Data System (ADS)

Cho, Sung-Ki; Cochran, John E., Jr.

2002-06-01

Multi-body spacecraft attitude and configuration control formulations based on the use of collaborative control theory are considered. The control formulations are based on two-player, nonzero-sum, differential game theory applied using a Nash strategy. It is desired that the control laws allow different components of the multi-body system to perform different tasks. For example, it may be desired that one body points toward a fixed star while another body in the system slews to track another satellite. Although similar to the linear quadratic regulator formulation, the collaborative control formulation contains a number of additional design parameters because the problem is formulated as two control problems coupled together. The use of the freedom of the partitioning of the total problem into two coupled control problems and the selection of the elements of the cross-coupling matrices are specific problems addressed in this paper. Examples are used to show that significant improvement in performance, as measured by realistic criteria, of collaborative control over conventional linear quadratic regulator control can be achieved by using proposed design guidelines.

Reconstructing multi-mode networks from multivariate time series

NASA Astrophysics Data System (ADS)

Gao, Zhong-Ke; Yang, Yu-Xuan; Dang, Wei-Dong; Cai, Qing; Wang, Zhen; Marwan, Norbert; Boccaletti, Stefano; Kurths, Jürgen

2017-09-01

Unveiling the dynamics hidden in multivariate time series is a task of the utmost importance in a broad variety of areas in physics. We here propose a method that leads to the construction of a novel functional network, a multi-mode weighted graph combined with an empirical mode decomposition, and to the realization of multi-information fusion of multivariate time series. The method is illustrated in a couple of successful applications (a multi-phase flow and an epileptic electro-encephalogram), which demonstrate its powerfulness in revealing the dynamical behaviors underlying the transitions of different flow patterns, and enabling to differentiate brain states of seizure and non-seizure.

Effect of inter-tissue inductive coupling on multi-frequency imaging of intracranial hemorrhage by magnetic induction tomography

NASA Astrophysics Data System (ADS)

Xiao, Zhili; Tan, Chao; Dong, Feng

2017-08-01

Magnetic induction tomography (MIT) is a promising technique for continuous monitoring of intracranial hemorrhage due to its contactless nature, low cost and capacity to penetrate the high-resistivity skull. The inter-tissue inductive coupling increases with frequency, which may lead to errors in multi-frequency imaging at high frequency. The effect of inter-tissue inductive coupling was investigated to improve the multi-frequency imaging of hemorrhage. An analytical model of inter-tissue inductive coupling based on the equivalent circuit was established. A set of new multi-frequency decomposition equations separating the phase shift of hemorrhage from other brain tissues was derived by employing the coupling information to improve the multi-frequency imaging of intracranial hemorrhage. The decomposition error and imaging error are both decreased after considering the inter-tissue inductive coupling information. The study reveals that the introduction of inter-tissue inductive coupling can reduce the errors of multi-frequency imaging, promoting the development of intracranial hemorrhage monitoring by multi-frequency MIT.

78 FR 57783 - Implementation of United States v. Windsor

Federal Register 2010, 2011, 2012, 2013, 2014

2013-09-20

... ``spouse'' referred only to a person of the opposite sex who is a husband or a wife. The U.S. Supreme Court.... The FRTIB anticipates conflicting state laws. For example, a same- sex couple might get married in a state that permits same-sex marriage and then move to a state that does not recognize same-sex marriages...

Coupled Kardar-Parisi-Zhang Equations in One Dimension

NASA Astrophysics Data System (ADS)

Ferrari, Patrik L.; Sasamoto, Tomohiro; Spohn, Herbert

2013-11-01

Over the past years our understanding of the scaling properties of the solutions to the one-dimensional KPZ equation has advanced considerably, both theoretically and experimentally. In our contribution we export these insights to the case of coupled KPZ equations in one dimension. We establish equivalence with nonlinear fluctuating hydrodynamics for multi-component driven stochastic lattice gases. To check the predictions of the theory, we perform Monte Carlo simulations of the two-component AHR model. Its steady state is computed using the matrix product ansatz. Thereby all coefficients appearing in the coupled KPZ equations are deduced from the microscopic model. Time correlations in the steady state are simulated and we confirm not only the scaling exponent, but also the scaling function and the non-universal coefficients.

Caspase-Activated Cell-Penetrating Peptides Reveal Temporal Coupling Between Endosomal Release and Apoptosis in an RGC-5 Cell Model

PubMed Central

Johnson, James R.; Kocher, Brandon; Barnett, Edward M.; Marasa, Jayne; Piwnica-Worms, David

2012-01-01

Caspase-activatable cell-penetrating peptide (CPP) probes, designed for efficient cell uptake and specificity via cleavable intramolecular quenched-fluorophore strategies, show promise for identifying and imaging retinal ganglion cell apoptosis in vivo. However, initial cell uptake and trafficking events cannot be visualized because the probes are designed to be optically quenched in the intact state. To visualize subcellular activation events in real-time during apoptosis, a new series of matched quenched and non-quenched CPP probes were synthesized. In both native and staurosporine-differentiated RGC-5 cells, probe uptake was time- and concentration-dependent through clathrine-, caveolin- and pinocytosis-mediated endocytic mechanisms. During apoptosis, KcapTR488, a novel dual fluorophore CPP probe, revealed by multi-spectral imaging a temporal coupling of endosomal release and effector caspase activation in RGC-5 cells. The novel CPPs described herein provide new tools to study spatial and temporal regulation of endosomal permeability during apoptosis. PMID:22900707

Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling.

PubMed

Grell, Gilbert; Bokarev, Sergey I; Winter, Bernd; Seidel, Robert; Aziz, Emad F; Aziz, Saadullah G; Kühn, Oliver

2015-08-21

X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due to the multi-configurational and spin-mixed nature of the many-electron wave function. Here, the restricted active space self-consistent field method including spin-orbit coupling is used to cope with this challenge and to calculate valence- and core-level photoelectron spectra. The intensities are estimated within the frameworks of the Dyson orbital formalism and the sudden approximation. Thereby, we utilize an efficient computational algorithm that is based on a biorthonormal basis transformation. The approach is applied to the valence photoionization of the gas phase water molecule and to the core ionization spectrum of the [Fe(H2O)6](2+) complex. The results show good agreement with the experimental data obtained in this work, whereas the sudden approximation demonstrates distinct deviations from experiments.

A physically-based Mie–Gruneisen equation of state to determine hot spot temperature distributions

DOE PAGES

Kittell, David Erik; Yarrington, Cole Davis

2016-07-14

Here, a physically-based form of the Mie–Grüneisen equation of state (EOS) is derived for calculating 1d planar shock temperatures, as well as hot spot temperature distributions from heterogeneous impact simulations. This form utilises a multi-term Einstein oscillator model for specific heat, and is completely algebraic in terms of temperature, volume, an integrating factor, and the cold curve energy. Moreover, any empirical relation for the reference pressure and energy may be substituted into the equations via the use of a generalised reference function. The complete EOS is then applied to calculations of the Hugoniot temperature and simulation of hydrodynamic pore collapsemore » using data for the secondary explosive, hexanitrostilbene (HNS). From these results, it is shown that the choice of EOS is even more significant for determining hot spot temperature distributions than planar shock states. The complete EOS is also compared to an alternative derivation assuming that specific heat is a function of temperature alone, i.e. cv(T). Temperature discrepancies on the order of 100–600 K were observed corresponding to the shock pressures required to initiate HNS (near 10 GPa). Overall, the results of this work will improve confidence in temperature predictions. By adopting this EOS, future work may be able to assign physical meaning to other thermally sensitive constitutive model parameters necessary to predict the shock initiation and detonation of heterogeneous explosives.« less

Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation.

PubMed

Ndome, Hameth; Eisfeld, Wolfgang

2012-08-14

A new method has been reported recently [H. Ndome, R. Welsch, and W. Eisfeld, J. Chem. Phys. 136, 034103 (2012)] that allows the efficient generation of fully coupled potential energy surfaces (PESs) including derivative and spin-orbit (SO) coupling. The method is based on the diabatic asymptotic representation of the molecular fine structure states and an effective relativistic coupling operator and therefore is called effective relativistic coupling by asymptotic representation (ERCAR). The resulting diabatic spin-orbit coupling matrix is constant and the geometry dependence of the coupling between the eigenstates is accounted for by the diabatization. This approach allows to generate an analytical model for the fully coupled PESs without performing any ab initio SO calculations (except perhaps for the atoms) and thus is very efficient. In the present work, we study the performance of this new method for the example of hydrogen iodide as a well-established test case. Details of the diabatization and the accuracy of the results are investigated in comparison to reference ab initio calculations. The energies of the adiabatic fine structure states are reproduced in excellent agreement with reference ab initio data. It is shown that the accuracy of the ERCAR approach mainly depends on the quality of the underlying ab initio data. This is also the case for dissociation and vibrational level energies, which are influenced by the SO coupling. A method is presented how one-electron operators and the corresponding properties can be evaluated in the framework of the ERCAR approach. This allows the computation of dipole and transition moments of the fine structure states in good agreement with ab initio data. The new method is shown to be very promising for the construction of fully coupled PESs for more complex polyatomic systems to be used in quantum dynamics studies.

Sentinel 2B: the image quality performances at the beginning of the mission

NASA Astrophysics Data System (ADS)

Trémas, T.; Lonjou, V.; Dick, A.; Languille, F.; Gaudel-Vacaresse, A.; Vidal, B.; Revel, C.

2017-09-01

Launched on March 6th, 2017 from Kourou, Sentinel 2B has passed the phase of commissioning. Sentinel 2B will work together with Sentinel 2A launched in June 2015. The building and implementation of the satellite has been made under the responsibility of ESA, for the European Commission. The subset of Image Quality commissioning was delegated by ESA to CNES, referring to the experience of the French Space Agency on previous imagers. This phase lasted 4 months after the launch, a little longer than the formal In Orbit Calibration period conducted by ESA, some Image Quality parameters requiring several months before converging to a stable state. This paper presents the status of the satellite, from an IQ prospective, just before it entered its operational phase. The radiometric and geometric performances are listed, including: the absolute radiometric calibration, the equalization, the SNR, the absolute and the multi-temporal location accuracy. The performances of both satellites Sentinel and Sentinel 2B working together, will be addressed. A particular focus will be done on multi-temporal location performances, homogeneity of radiometric inter calibrations. The accomplishment of the Global Reference Image over Europe is evoked as well. The IQ commissioning phase ended on June 2017. From this date, the monitoring of IQ parameters is under the responsibility of ESA/ESRIN. Nevertheless, CNES continues to support ESA to survey the accuracy of S2A and S2B performances. The article ends by dealing with the prospective offered by the couple Sentinel 2A + Sentinel 2B.

Robust tracking and distributed synchronization control of a multi-motor servomechanism with H-infinity performance.

PubMed

Wang, Minlin; Ren, Xuemei; Chen, Qiang

2018-01-01

The multi-motor servomechanism (MMS) is a multi-variable, high coupling and nonlinear system, which makes the controller design challenging. In this paper, an adaptive robust H-infinity control scheme is proposed to achieve both the load tracking and multi-motor synchronization of MMS. This control scheme consists of two parts: a robust tracking controller and a distributed synchronization controller. The robust tracking controller is constructed by incorporating a neural network (NN) K-filter observer into the dynamic surface control, while the distributed synchronization controller is designed by combining the mean deviation coupling control strategy with the distributed technique. The proposed control scheme has several merits: 1) by using the mean deviation coupling synchronization control strategy, the tracking controller and the synchronization controller can be designed individually without any coupling problem; 2) the immeasurable states and unknown nonlinearities are handled by a NN K-filter observer, where the number of NN weights is largely reduced by using the minimal learning parameter technique; 3) the H-infinity performances of tracking error and synchronization error are guaranteed by introducing a robust term into the tracking controller and the synchronization controller, respectively. The stabilities of the tracking and synchronization control systems are analyzed by the Lyapunov theory. Simulation and experimental results based on a four-motor servomechanism are conducted to demonstrate the effectiveness of the proposed method. Copyright © 2017 ISA. Published by Elsevier Ltd. All rights reserved.

Multi-State Worker Tax Fairness Act of 2014

THOMAS, 113th Congress

Rep. Himes, James A. [D-CT-4

2014-02-25

House - 03/20/2014 Referred to the Subcommittee on Regulatory Reform, Commercial And Antitrust Law. (All Actions) Tracker: This bill has the status IntroducedHere are the steps for Status of Legislation:

Sentinel-2: State of the Image Quality Calibration at the End of the Commissioning

NASA Astrophysics Data System (ADS)

Tremas, Thierry; Lonjou, Vincent; Lacherade, Sophie; Gaudel-Vacaresse, Angelique; Languille, Florie

2016-08-01

This article summarizes the activity of CNES during the In Orbit Calibration Phase of Sentinel 2A as well as the transfer of production of GIPP (Ground Image Processing Parameters) from CNES to ESRIN. The state of the main calibration parameters and performances, few months before PDGS is declared fully operational, are listed and explained.In radiometry a special attention is paid to the absolute calibration using the on-board diffuser, and the vicarious calibration methods using instrumented or statistically well characterized sites and inter- comparisons with other sensors. Regarding geometry, the presentation focuses on the performances of absolute location with and without reference points. The requirements of multi-band and multi-temporal registration are exposed. Finally, the construction and the rule of the GRI (Ground Reference Images) in the future are explained.

The safe zone for avoiding suprascapular nerve injury during shoulder arthroscopy: an anatomical study on 500 dry scapulae.

PubMed

Gumina, Stefano; Albino, Paolo; Giaracuni, Marco; Vestri, Annarita; Ripani, Maurizio; Postacchini, Franco

2011-12-01

Suprascapular nerve injury may be a complication during shoulder arthroscopy. Our aim was to verify the reliability of the existing data, assess the differences between scapulae in the 2 genders and in the same subject, obtain a safe zone useful to avoid iatrogenic nerve lesions, and analyze the existing correlations between the scapular dimensions and the safe zone. We examined 500 dried scapulae, measuring 6 distances for each one, referring to the scapular body, glenoid, and the course of the suprascapular nerve, also catalogued according to gender and side. Differences due to gender were assessed comparing mean ± sd of each distance in males and females; paired t test was used to compare distances deriving from each couple. Successively, we calculated our safe zone and Pearson's correlation. We found nonsignificant differences between the right and left distances deriving from each couple; differences due to gender were stated. We defined 3 kinds of safe zones referring to: 500 scapulae; males (139 scapulae) and females (147 scapulae). The correlation indexes calculated between the axis of the scapular body and glenoid, and the posterosuperior distance (referring to the suprascapular nerve) were 0.624, 0.694, 0.675, 0.638; while those with the posterior distance were 0.230, 0.294, 0.232, 0.284. Knowledge of the safe zone, for avoiding suprascapular nerve injury, is important; gender and specific scapular dimensions should be evaluated, as they influence the dimensions of the safe zone. The linear predictors should be used to obtain specific values of the posterosuperior limit in each patient. Copyright © 2011 Journal of Shoulder and Elbow Surgery Board of Trustees. Published by Mosby, Inc. All rights reserved.

Resilience of the quantum Rabi model in circuit QED

NASA Astrophysics Data System (ADS)

E Manucharyan, Vladimir; Baksic, Alexandre; Ciuti, Cristiano

2017-07-01

In circuit quantum electrodynamics (circuit QED), an artificial ‘circuit atom’ can couple to a quantized microwave radiation much stronger than its real atomic counterpart. The celebrated quantum Rabi model describes the simplest interaction of a two-level system with a single-mode boson field. When the coupling is large enough, the bare multilevel structure of a realistic circuit atom cannot be ignored even if the circuit is strongly anharmonic. We explored this situation theoretically for flux (fluxonium) and charge (Cooper pair box) type multi-level circuits tuned to their respective flux/charge degeneracy points. We identified which spectral features of the quantum Rabi model survive and which are renormalized for large coupling. Despite significant renormalization of the low-energy spectrum in the fluxonium case, the key quantum Rabi feature—nearly-degenerate vacuum consisting of an atomic state entangled with a multi-photon field—appears in both types of circuits when the coupling is sufficiently large. Like in the quantum Rabi model, for very large couplings the entanglement spectrum is dominated by only two, nearly equal eigenvalues, in spite of the fact that a large number of bare atomic states are actually involved in the atom-resonator ground state. We interpret the emergence of the two-fold degeneracy of the vacuum of both circuits as an environmental suppression of flux/charge tunneling due to their dressing by virtual low-/high-impedance photons in the resonator. For flux tunneling, the dressing is nothing else than the shunting of a Josephson atom with a large capacitance of the resonator. Suppression of charge tunneling is a manifestation of the dynamical Coulomb blockade of transport in tunnel junctions connected to resistive leads.

Three-Dimensional Printing of Nanomaterial Scaffolds for Complex Tissue Regeneration

PubMed Central

O'Brien, Christopher M.; Holmes, Benjamin; Faucett, Scott

2015-01-01

Three-dimensional (3D) printing has recently expanded in popularity, and become the cutting edge of tissue engineering research. A growing emphasis from clinicians on patient-specific care, coupled with an increasing knowledge of cellular and biomaterial interaction, has led researchers to explore new methods that enable the greatest possible control over the arrangement of cells and bioactive nanomaterials in defined scaffold geometries. In this light, the cutting edge technology of 3D printing also enables researchers to more effectively compose multi-material and cell-laden scaffolds with less effort. In this review, we explore the current state of 3D printing with a focus on printing of nanomaterials and their effect on various complex tissue regeneration applications. PMID:25084122

Global Soil Moisture Estimation through a Coupled CLM4-RTM-DART Land Data Assimilation System

NASA Astrophysics Data System (ADS)

Zhao, L.; Yang, Z. L.; Hoar, T. J.

2016-12-01

Very few frameworks exist that estimate global-scale soil moisture through microwave land data assimilation (DA). Toward this goal, we have developed such a framework by linking the Community Land Model version 4 (CLM4) and a microwave radiative transfer model (RTM) with the Data Assimilation Research Testbed (DART). The deterministic Ensemble Adjustment Kalman Filter (EAKF) within the DART is utilized to estimate global multi-layer soil moisture by assimilating brightness temperature observations from the Advanced Microwave Scanning Radiometer for Earth Observing System (AMSR-E). A 40-member of Community Atmosphere Model version 4 (CAM4) reanalysis is adopted to drive CLM4 simulations. Spatial-specific time-invariant microwave parameters are pre-calibrated to minimize uncertainties in RTM. Besides, various methods are designed in consideration of computational efficiency. A series of experiments are conducted to quantify the DA sensitivity to microwave parameters, choice of assimilated observations, and different CLM4 updating schemes. Evaluation results indicate that the newly established CLM4-RTM-DART framework improves the open-loop CLM4 simulated soil moisture. Pre-calibrated microwave parameters, rather than their default values, can ensure a more robust global-scale performance. In addition, updating near-surface soil moisture is capable of improving soil moisture in deeper layers, while simultaneously updating multi-layer soil moisture fails to obtain intended improvements. We will show in this presentation the architecture of the CLM4-RTM-DART system and the evaluations on AMSR-E DA. Preliminary results on multi-sensor DA that integrates various satellite observations including GRACE, MODIS, and AMSR-E will also be presented. ReferenceZhao, L., Z.-L. Yang, and T. J. Hoar, 2016. Global Soil Moisture Estimation by Assimilating AMSR-E Brightness Temperatures in a Coupled CLM4-RTM-DART System. Journal of Hydrometeorology, DOI: 10.1175/JHM-D-15-0218.1.

Coupled Hydro-Mechanical Modeling of Fluid Geological Storage

NASA Astrophysics Data System (ADS)

Castelletto, N.; Garipov, T.; Tchelepi, H. A.

2013-12-01

The accurate modeling of the complex coupled physical processes occurring during the injection and the post-injection period is a key factor for assessing the safety and the feasibility of anthropogenic carbon dioxide (CO2) sequestration in subsurface formations. In recent years, it has become widely accepted the importance of the coupling between fluid flow and geomechanical response in constraining the sustainable pressure buildup caused by fluid injection relative to the caprock sealing capacity, induced seismicity effects and ground surface stability [e.g., Rutqvist, 2012; Castelletto et al., 2013]. Here, we present a modeling approach based on a suitable combination of Finite Volumes (FVs) and Finite Elements (FEs) to solve the coupled system of partial differential equations governing the multiphase flow in a deformable porous medium. Specifically, a FV method is used for the flow problem while the FE method is adopted to address the poro-elasto-plasticity equations. The aim of the present work is to compare the performance and the robustness of unconditionally stable sequential-implicit schemes [Kim et al., 2011] and the fully-implicit method in solving the algebraic systems arising from the discretization of the governing equations, for both normally conditioned and severely ill-conditioned problems. The two approaches are tested against well-known analytical solutions and experimented with in a realistic application of CO2 injection in a synthetic aquifer. References: - Castelletto N., G. Gambolati, and P. Teatini (2013), Geological CO2 sequestration in multi-compartment reservoirs: Geomechanical challenges, J. Geophys. Res. Solid Earth, 118, 2417-2428, doi:10.1002/jgrb.50180. - Kim J., H. A. Tchelepi, and R. Juanes (2011), Stability, accuracy and efficiency of sequential methods for coupled flow and geomechanics, SPE J., 16(2), 249-262. - Rutqvist J. (2012), The geomechanics of CO2 storage in deep sedimentary formations, Geotech. Geol. Eng., 30, 525-551.

Interferometric source of multi-color, multi-beam entangled photons with mirror and mixer

DOEpatents

Dress, William B.; Kisner, Roger A.; Richards, Roger K.

2004-06-01

53 Systems and methods are described for an interferometric source of multi-color, multi-beam entangled photons. An apparatus includes: a multi-refringent device optically coupled to a source of coherent energy, the multi-refringent device providing a beam of multi-color entangled photons; a condenser device optically coupled to the multi-refringent device, the condenser device i) including a mirror and a mixer and ii) converging two spatially resolved portions of the beam of multi-color entangled photons into a converged multi-color entangled photon beam; a tunable phase adjuster optically coupled to the condenser device, the tunable phase adjuster changing a phase of at least a portion of the converged multi-color entangled photon beam to generate a first interferometeric multi-color entangled photon beam; and a beam splitter optically coupled to the condenser device, the beam splitter combining the first interferometeric multi-color entangled photon beam with a second interferometric multi-color entangled photon beam.

Multicoordination Control Strategy Performance in Hybrid Power Systems

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

Pezzini, Paolo; Bryden, Kenneth M.; Tucker, David

This paper evaluates a state-space methodology of a multi-input multi-output (MIMO) control strategy using a 2 × 2 tightly coupled scenario applied to a physical gas turbine fuel cell hybrid power system. A centralized MIMO controller was preferred compared to a decentralized control approach because previous simulation studies showed that the coupling effect identified during the simultaneous control of the turbine speed and cathode airflow was better minimized. The MIMO controller was developed using a state-space dynamic model of the system that was derived using first-order transfer functions empirically obtained through experimental tests. The controller performance was evaluated in termsmore » of disturbance rejection through perturbations in the gas turbine operation, and setpoint tracking maneuver through turbine speed and cathode airflow steps. The experimental results illustrate that a multicoordination control strategy was able to mitigate the coupling of each actuator to each output during the simultaneous control of the system, and improved the overall system performance during transient conditions. On the other hand, the controller showed different performance during validation in simulation environment compared to validation in the physical facility, which will require a better dynamic modeling of the system for the implementation of future multivariable control strategies.« less

Multicoordination Control Strategy Performance in Hybrid Power Systems

DOE PAGES

Pezzini, Paolo; Bryden, Kenneth M.; Tucker, David

2018-04-11

This paper evaluates a state-space methodology of a multi-input multi-output (MIMO) control strategy using a 2 × 2 tightly coupled scenario applied to a physical gas turbine fuel cell hybrid power system. A centralized MIMO controller was preferred compared to a decentralized control approach because previous simulation studies showed that the coupling effect identified during the simultaneous control of the turbine speed and cathode airflow was better minimized. The MIMO controller was developed using a state-space dynamic model of the system that was derived using first-order transfer functions empirically obtained through experimental tests. The controller performance was evaluated in termsmore » of disturbance rejection through perturbations in the gas turbine operation, and setpoint tracking maneuver through turbine speed and cathode airflow steps. The experimental results illustrate that a multicoordination control strategy was able to mitigate the coupling of each actuator to each output during the simultaneous control of the system, and improved the overall system performance during transient conditions. On the other hand, the controller showed different performance during validation in simulation environment compared to validation in the physical facility, which will require a better dynamic modeling of the system for the implementation of future multivariable control strategies.« less

Multi-frequency modes in superconducting resonators: Bridging frequency gaps in off-resonant couplings

NASA Astrophysics Data System (ADS)

Andersen, Christian Kraglund; Mølmer, Klaus

2015-03-01

A SQUID inserted in a superconducting waveguide resonator imposes current and voltage boundary conditions that makes it suitable as a tuning element for the resonator modes. If such a SQUID element is subject to a periodically varying magnetic flux, the resonator modes acquire frequency side bands. We calculate the multi-frequency eigenmodes and these can couple resonantly to physical systems with different transition frequencies and this makes the resonator an efficient quantum bus for state transfer and coherent quantum operations in hybrid quantum systems. As an example of the application, we determine their coupling to transmon qubits with different frequencies and we present a bi-chromatic scheme for entanglement and gate operations. In this calculation, we obtain a maximally entangled state with a fidelity F = 95 % . Our proposal is competitive with the achievements of other entanglement-gates with superconducting devices and it may offer some advantages: (i) There is no need for additional control lines and dephasing associated with the conventional frequency tuning of qubits. (ii) When our qubits are idle, they are far detuned with respect to each other and to the resonator, and hence they are immune to cross talk and Purcell-enhanced decay.

Quantitative aspects of inductively coupled plasma mass spectrometry

NASA Astrophysics Data System (ADS)

Bulska, Ewa; Wagner, Barbara

2016-10-01

Accurate determination of elements in various kinds of samples is essential for many areas, including environmental science, medicine, as well as industry. Inductively coupled plasma mass spectrometry (ICP-MS) is a powerful tool enabling multi-elemental analysis of numerous matrices with high sensitivity and good precision. Various calibration approaches can be used to perform accurate quantitative measurements by ICP-MS. They include the use of pure standards, matrix-matched standards, or relevant certified reference materials, assuring traceability of the reported results. This review critically evaluates the advantages and limitations of different calibration approaches, which are used in quantitative analyses by ICP-MS. Examples of such analyses are provided. This article is part of the themed issue 'Quantitative mass spectrometry'.

Parallel processing implementation for the coupled transport of photons and electrons using OpenMP

NASA Astrophysics Data System (ADS)

Doerner, Edgardo

2016-05-01

In this work the use of OpenMP to implement the parallel processing of the Monte Carlo (MC) simulation of the coupled transport for photons and electrons is presented. This implementation was carried out using a modified EGSnrc platform which enables the use of the Microsoft Visual Studio 2013 (VS2013) environment, together with the developing tools available in the Intel Parallel Studio XE 2015 (XE2015). The performance study of this new implementation was carried out in a desktop PC with a multi-core CPU, taking as a reference the performance of the original platform. The results were satisfactory, both in terms of scalability as parallelization efficiency.

Multi-scale integration and predictability in resting state brain activity

PubMed Central

Kolchinsky, Artemy; van den Heuvel, Martijn P.; Griffa, Alessandra; Hagmann, Patric; Rocha, Luis M.; Sporns, Olaf; Goñi, Joaquín

2014-01-01

The human brain displays heterogeneous organization in both structure and function. Here we develop a method to characterize brain regions and networks in terms of information-theoretic measures. We look at how these measures scale when larger spatial regions as well as larger connectome sub-networks are considered. This framework is applied to human brain fMRI recordings of resting-state activity and DSI-inferred structural connectivity. We find that strong functional coupling across large spatial distances distinguishes functional hubs from unimodal low-level areas, and that this long-range functional coupling correlates with structural long-range efficiency on the connectome. We also find a set of connectome regions that are both internally integrated and coupled to the rest of the brain, and which resemble previously reported resting-state networks. Finally, we argue that information-theoretic measures are useful for characterizing the functional organization of the brain at multiple scales. PMID:25104933

Full-dimensional ground- and excited-state potential energy surfaces and state couplings for photodissociation of thioanisole

NASA Astrophysics Data System (ADS)

Li, Shaohong L.; Truhlar, Donald G.

2017-02-01

Analytic potential energy surfaces (PESs) and state couplings of the ground and two lowest singlet excited states of thioanisole (C6H5SCH3) are constructed in a diabatic representation based on electronic structure calculations including dynamic correlation. They cover all 42 internal degrees of freedom and a wide range of geometries including the Franck-Condon region and the reaction valley along the breaking S-CH3 bond with the full ranges of the torsion angles. The parameters in the PESs and couplings are fitted to the results of smooth diabatic electronic structure calculations including dynamic electron correlation by the extended multi-configurational quasi-degenerate perturbation theory method for the adiabatic state energies followed by diabatization by the fourfold way. The fit is accomplished by the anchor points reactive potential method with two reactive coordinates and 40 nonreactive degrees of freedom, where the anchor-point force fields are obtained with a locally modified version of the QuickFF package. The PESs and couplings are suitable for study of the topography of the trilayer potential energy landscape and for electronically nonadiabatic molecular dynamics simulations of the photodissociation of the S-CH3 bond.

Highly Reflective Multi-stable Electrofluidic Display Pixels

NASA Astrophysics Data System (ADS)

Yang, Shu

Electronic papers (E-papers) refer to the displays that mimic the appearance of printed papers, but still owning the features of conventional electronic displays, such as the abilities of browsing websites and playing videos. The motivation of creating paper-like displays is inspired by the truths that reading on a paper caused least eye fatigue due to the paper's reflective and light diffusive nature, and, unlike the existing commercial displays, there is no cost of any form of energy for sustaining the displayed image. To achieve the equivalent visual effect of a paper print, an ideal E-paper has to be a highly reflective with good contrast ratio and full-color capability. To sustain the image with zero power consumption, the display pixels need to be bistable, which means the "on" and "off" states are both lowest energy states. Pixel can change its state only when sufficient external energy is given. There are many emerging technologies competing to demonstrate the first ideal E-paper device. However, none is able to achieve satisfactory visual effect, bistability and video speed at the same time. Challenges come from either the inherent physical/chemical properties or the fabrication process. Electrofluidic display is one of the most promising E-paper technologies. It has successfully demonstrated high reflectivity, brilliant color and video speed operation by moving colored pigment dispersion between visible and invisible places with electrowetting force. However, the pixel design did not allow the image bistability. Presented in this dissertation are the multi-stable electrofluidic display pixels that are able to sustain grayscale levels without any power consumption, while keeping the favorable features of the previous generation electrofluidic display. The pixel design, fabrication method using multiple layer dry film photoresist lamination, and physical/optical characterizations are discussed in details. Based on the pixel structure, the preliminary results of a simplified design and fabrication method are demonstrated. As advanced research topics regarding the device optical performance, firstly an optical model for evaluating reflective displays' light out-coupling efficiency is established to guide the pixel design; Furthermore, Aluminum surface diffusers are analytically modeled and then fabricated onto multi-stable electrofluidic display pixels to demonstrate truly "white" multi-stable electrofluidic display modules. The achieved results successfully promoted multi-stable electrofluidic display as excellent candidate for the ultimate E-paper device especially for larger scale signage applications.

CFD-ACE+: a CAD system for simulation and modeling of MEMS

NASA Astrophysics Data System (ADS)

Stout, Phillip J.; Yang, H. Q.; Dionne, Paul; Leonard, Andy; Tan, Zhiqiang; Przekwas, Andrzej J.; Krishnan, Anantha

1999-03-01

Computer aided design (CAD) systems are a key to designing and manufacturing MEMS with higher performance/reliability, reduced costs, shorter prototyping cycles and improved time- to-market. One such system is CFD-ACE+MEMS, a modeling and simulation environment for MEMS which includes grid generation, data visualization, graphical problem setup, and coupled fluidic, thermal, mechanical, electrostatic, and magnetic physical models. The fluid model is a 3D multi- block, structured/unstructured/hybrid, pressure-based, implicit Navier-Stokes code with capabilities for multi- component diffusion, multi-species transport, multi-step gas phase chemical reactions, surface reactions, and multi-media conjugate heat transfer. The thermal model solves the total enthalpy from of the energy equation. The energy equation includes unsteady, convective, conductive, species energy, viscous dissipation, work, and radiation terms. The electrostatic model solves Poisson's equation. Both the finite volume method and the boundary element method (BEM) are available for solving Poisson's equation. The BEM method is useful for unbounded problems. The magnetic model solves for the vector magnetic potential from Maxwell's equations including eddy currents but neglecting displacement currents. The mechanical model is a finite element stress/deformation solver which has been coupled to the flow, heat, electrostatic, and magnetic calculations to study flow, thermal electrostatically, and magnetically included deformations of structures. The mechanical or structural model can accommodate elastic and plastic materials, can handle large non-linear displacements, and can model isotropic and anisotropic materials. The thermal- mechanical coupling involves the solution of the steady state Navier equation with thermoelastic deformation. The electrostatic-mechanical coupling is a calculation of the pressure force due to surface charge on the mechanical structure. Results of CFD-ACE+MEMS modeling of MEMS such as cantilever beams, accelerometers, and comb drives are discussed.

Modeling multi-process connectivity in river deltas: extending the single layer network analysis to a coupled multilayer network framework

NASA Astrophysics Data System (ADS)

Tejedor, A.; Longjas, A.; Foufoula-Georgiou, E.

2017-12-01

Previous work [e.g. Tejedor et al., 2016 - GRL] has demonstrated the potential of using graph theory to study key properties of the structure and dynamics of river delta channel networks. Although the distribution of fluxes in river deltas is mostly driven by the connectivity of its channel network a significant part of the fluxes might also arise from connectivity between the channels and islands due to overland flow and seepage. This channel-island-subsurface interaction creates connectivity pathways which facilitate or inhibit transport depending on their degree of coupling. The question we pose here is how to collectively study system connectivity that emerges from the aggregated action of different processes (different in nature, intensity and time scales). Single-layer graphs as those introduced for delta channel networks are inadequate as they lack the ability to represent coupled processes, and neglecting across-process interactions can lead to mis-representation of the overall system dynamics. We present here a framework that generalizes the traditional representation of networks (single-layer graphs) to the so-called multi-layer networks or multiplex. A multi-layer network conceptualizes the overall connectivity arising from different processes as distinct graphs (layers), while allowing at the same time to represent interactions between layers by introducing interlayer links (across process interactions). We illustrate this framework using a study of the joint connectivity that arises from the coupling of the confined flow on the channel network and the overland flow on islands, on a prototype delta. We show the potential of the multi-layer framework to answer quantitatively questions related to the characteristic time scales to steady-state transport in the system as a whole when different levels of channel-island coupling are modulated by different magnitudes of discharge rates.

Optimization of coupled multiphysics methodology for safety analysis of pebble bed modular reactor

NASA Astrophysics Data System (ADS)

Mkhabela, Peter Tshepo

The research conducted within the framework of this PhD thesis is devoted to the high-fidelity multi-physics (based on neutronics/thermal-hydraulics coupling) analysis of Pebble Bed Modular Reactor (PBMR), which is a High Temperature Reactor (HTR). The Next Generation Nuclear Plant (NGNP) will be a HTR design. The core design and safety analysis methods are considerably less developed and mature for HTR analysis than those currently used for Light Water Reactors (LWRs). Compared to LWRs, the HTR transient analysis is more demanding since it requires proper treatment of both slower and much longer transients (of time scale in hours and days) and fast and short transients (of time scale in minutes and seconds). There is limited operation and experimental data available for HTRs for validation of coupled multi-physics methodologies. This PhD work developed and verified reliable high fidelity coupled multi-physics models subsequently implemented in robust, efficient, and accurate computational tools to analyse the neutronics and thermal-hydraulic behaviour for design optimization and safety evaluation of PBMR concept The study provided a contribution to a greater accuracy of neutronics calculations by including the feedback from thermal hydraulics driven temperature calculation and various multi-physics effects that can influence it. Consideration of the feedback due to the influence of leakage was taken into account by development and implementation of improved buckling feedback models. Modifications were made in the calculation procedure to ensure that the xenon depletion models were accurate for proper interpolation from cross section tables. To achieve this, the NEM/THERMIX coupled code system was developed to create the system that is efficient and stable over the duration of transient calculations that last over several tens of hours. Another achievement of the PhD thesis was development and demonstration of full-physics, three-dimensional safety analysis methodology for the PBMR to provide reference solutions. Investigation of different aspects of the coupled methodology and development of efficient kinetics treatment for the PBMR were carried out, which accounts for all feedback phenomena in an efficient manner. The OECD/NEA PBMR-400 coupled code benchmark was used as a test matrix for the proposed investigations. The integrated thermal-hydraulics and neutronics (multi-physics) methods were extended to enable modeling of a wider range of transients pertinent to the PBMR. First, the effect of the spatial mapping schemes (spatial coupling) was studied and quantified for different types of transients, which resulted in implementation of improved mapping methodology based on user defined criteria. The second aspect that was studied and optimized is the temporal coupling and meshing schemes between the neutronics and thermal-hydraulics time step selection algorithms. The coupled code convergence was achieved supplemented by application of methods to accelerate it. Finally, the modeling of all feedback phenomena in PBMRs was investigated and a novel treatment of cross-section dependencies was introduced for improving the representation of cross-section variations. The added benefit was that in the process of studying and improving the coupled multi-physics methodology more insight was gained into the physics and dynamics of PBMR, which will help also to optimize the PBMR design and improve its safety. One unique contribution of the PhD research is the investigation of the importance of the correct representation of the three-dimensional (3-D) effects in the PBMR analysis. The performed studies demonstrated that explicit 3-D modeling of control rod movement is superior and removes the errors associated with the grey curtain (2-D homogenized) approximation.

Prediction of protein-protein interaction network using a multi-objective optimization approach.

PubMed

Chowdhury, Archana; Rakshit, Pratyusha; Konar, Amit

2016-06-01

Protein-Protein Interactions (PPIs) are very important as they coordinate almost all cellular processes. This paper attempts to formulate PPI prediction problem in a multi-objective optimization framework. The scoring functions for the trial solution deal with simultaneous maximization of functional similarity, strength of the domain interaction profiles, and the number of common neighbors of the proteins predicted to be interacting. The above optimization problem is solved using the proposed Firefly Algorithm with Nondominated Sorting. Experiments undertaken reveal that the proposed PPI prediction technique outperforms existing methods, including gene ontology-based Relative Specific Similarity, multi-domain-based Domain Cohesion Coupling method, domain-based Random Decision Forest method, Bagging with REP Tree, and evolutionary/swarm algorithm-based approaches, with respect to sensitivity, specificity, and F1 score.

Intercomparison of methods of coupling between convection and large-scale circulation. 1. Comparison over uniform surface conditions

DOE PAGES

Daleu, C. L.; Plant, R. S.; Woolnough, S. J.; ...

2015-10-24

Here, as part of an international intercomparison project, a set of single-column models (SCMs) and cloud-resolving models (CRMs) are run under the weak-temperature gradient (WTG) method and the damped gravity wave (DGW) method. For each model, the implementation of the WTG or DGW method involves a simulated column which is coupled to a reference state defined with profiles obtained from the same model in radiative-convective equilibrium. The simulated column has the same surface conditions as the reference state and is initialized with profiles from the reference state. We performed systematic comparison of the behavior of different models under a consistentmore » implementation of the WTG method and the DGW method and systematic comparison of the WTG and DGW methods in models with different physics and numerics. CRMs and SCMs produce a variety of behaviors under both WTG and DGW methods. Some of the models reproduce the reference state while others sustain a large-scale circulation which results in either substantially lower or higher precipitation compared to the value of the reference state. CRMs show a fairly linear relationship between precipitation and circulation strength. SCMs display a wider range of behaviors than CRMs. Some SCMs under the WTG method produce zero precipitation. Within an individual SCM, a DGW simulation and a corresponding WTG simulation can produce different signed circulation. When initialized with a dry troposphere, DGW simulations always result in a precipitating equilibrium state. The greatest sensitivities to the initial moisture conditions occur for multiple stable equilibria in some WTG simulations, corresponding to either a dry equilibrium state when initialized as dry or a precipitating equilibrium state when initialized as moist. Multiple equilibria are seen in more WTG simulations for higher SST. In some models, the existence of multiple equilibria is sensitive to some parameters in the WTG calculations.« less

Coupling biomechanics to a cellular level model: an approach to patient-specific image driven multi-scale and multi-physics tumor simulation.

PubMed

May, Christian P; Kolokotroni, Eleni; Stamatakos, Georgios S; Büchler, Philippe

2011-10-01

Modeling of tumor growth has been performed according to various approaches addressing different biocomplexity levels and spatiotemporal scales. Mathematical treatments range from partial differential equation based diffusion models to rule-based cellular level simulators, aiming at both improving our quantitative understanding of the underlying biological processes and, in the mid- and long term, constructing reliable multi-scale predictive platforms to support patient-individualized treatment planning and optimization. The aim of this paper is to establish a multi-scale and multi-physics approach to tumor modeling taking into account both the cellular and the macroscopic mechanical level. Therefore, an already developed biomodel of clinical tumor growth and response to treatment is self-consistently coupled with a biomechanical model. Results are presented for the free growth case of the imageable component of an initially point-like glioblastoma multiforme tumor. The composite model leads to significant tumor shape corrections that are achieved through the utilization of environmental pressure information and the application of biomechanical principles. Using the ratio of smallest to largest moment of inertia of the tumor material to quantify the effect of our coupled approach, we have found a tumor shape correction of 20% by coupling biomechanics to the cellular simulator as compared to a cellular simulation without preferred growth directions. We conclude that the integration of the two models provides additional morphological insight into realistic tumor growth behavior. Therefore, it might be used for the development of an advanced oncosimulator focusing on tumor types for which morphology plays an important role in surgical and/or radio-therapeutic treatment planning. Copyright © 2011 Elsevier Ltd. All rights reserved.

Generation of large scale GHZ states with the interactions of photons and quantum-dot spins

NASA Astrophysics Data System (ADS)

Miao, Chun; Fang, Shu-Dong; Dong, Ping; Yang, Ming; Cao, Zhuo-Liang

2018-03-01

We present a deterministic scheme for generating large scale GHZ states in a cavity-quantum dot system. A singly charged quantum dot is embedded in a double-sided optical microcavity with partially reflective top and bottom mirrors. The GHZ-type Bell spin state can be created and two n-spin GHZ states can be perfectly fused to a 2n-spin GHZ state with the help of n ancilla single-photon pulses. The implementation of the current scheme only depends on the photon detection and its need not to operate multi-qubit gates and multi-qubit measurements. Discussions about the effect of the cavity loss, side leakage and exciton cavity coupling strength for the fidelity of generated states show that the fidelity can remain high enough by controlling system parameters. So the current scheme is simple and feasible in experiment.

Refining multi-model projections of temperature extremes by evaluation against land-atmosphere coupling diagnostics

NASA Astrophysics Data System (ADS)

Sippel, Sebastian; Zscheischler, Jakob; Mahecha, Miguel D.; Orth, Rene; Reichstein, Markus; Vogel, Martha; Seneviratne, Sonia I.

2017-05-01

The Earth's land surface and the atmosphere are strongly interlinked through the exchange of energy and matter. This coupled behaviour causes various land-atmosphere feedbacks, and an insufficient understanding of these feedbacks contributes to uncertain global climate model projections. For example, a crucial role of the land surface in exacerbating summer heat waves in midlatitude regions has been identified empirically for high-impact heat waves, but individual climate models differ widely in their respective representation of land-atmosphere coupling. Here, we compile an ensemble of 54 combinations of observations-based temperature (T) and evapotranspiration (ET) benchmarking datasets and investigate coincidences of T anomalies with ET anomalies as a proxy for land-atmosphere interactions during periods of anomalously warm temperatures. First, we demonstrate that a large fraction of state-of-the-art climate models from the Coupled Model Intercomparison Project (CMIP5) archive produces systematically too frequent coincidences of high T anomalies with negative ET anomalies in midlatitude regions during the warm season and in several tropical regions year-round. These coincidences (high T, low ET) are closely related to the representation of temperature variability and extremes across the multi-model ensemble. Second, we derive a land-coupling constraint based on the spread of the T-ET datasets and consequently retain only a subset of CMIP5 models that produce a land-coupling behaviour that is compatible with these benchmark estimates. The constrained multi-model simulations exhibit more realistic temperature extremes of reduced magnitude in present climate in regions where models show substantial spread in T-ET coupling, i.e. biases in the model ensemble are consistently reduced. Also the multi-model simulations for the coming decades display decreased absolute temperature extremes in the constrained ensemble. On the other hand, the differences between projected and present-day climate extremes are affected to a lesser extent by the applied constraint, i.e. projected changes are reduced locally by around 0.5 to 1 °C - but this remains a local effect in regions that are highly sensitive to land-atmosphere coupling. In summary, our approach offers a physically consistent, diagnostic-based avenue to evaluate multi-model ensembles and subsequently reduce model biases in simulated and projected extreme temperatures.

Statistical Mechanical Theory of Coupled Slow Dynamics in Glassy Polymer-Molecule Mixtures

NASA Astrophysics Data System (ADS)

Zhang, Rui; Schweizer, Kenneth

The microscopic Elastically Collective Nonlinear Langevin Equation theory of activated relaxation in one-component supercooled liquids and glasses is generalized to polymer-molecule mixtures. The key idea is to account for dynamic coupling between molecule and polymer segment motion. For describing the molecule hopping event, a temporal casuality condition is formulated to self-consistently determine a dimensionless degree of matrix distortion relative to the molecule jump distance based on the concept of coupled dynamic free energies. Implementation for real materials employs an established Kuhn sphere model of the polymer liquid and a quantitative mapping to a hard particle reference system guided by the experimental equation-of-state. The theory makes predictions for the mixture dynamic shear modulus, activated relaxation time and diffusivity of both species, and mixture glass transition temperature as a function of molecule-Kuhn segment size ratio and attraction strength, composition and temperature. Model calculations illustrate the dynamical behavior in three distinct mixture regimes (fully miscible, bridging, clustering) controlled by the molecule-polymer interaction or chi-parameter. Applications to specific experimental systems will be discussed.

Thermodynamics of mixtures of patchy and spherical colloids of different sizes: A multi-body association theory with complete reference fluid information.

PubMed

Bansal, Artee; Valiya Parambathu, Arjun; Asthagiri, D; Cox, Kenneth R; Chapman, Walter G

2017-04-28

We present a theory to predict the structure and thermodynamics of mixtures of colloids of different diameters, building on our earlier work [A. Bansal et al., J. Chem. Phys. 145, 074904 (2016)] that considered mixtures with all particles constrained to have the same size. The patchy, solvent particles have short-range directional interactions, while the solute particles have short-range isotropic interactions. The hard-sphere mixture without any association site forms the reference fluid. An important ingredient within the multi-body association theory is the description of clustering of the reference solvent around the reference solute. Here we account for the physical, multi-body clusters of the reference solvent around the reference solute in terms of occupancy statistics in a defined observation volume. These occupancy probabilities are obtained from enhanced sampling simulations, but we also present statistical mechanical models to estimate these probabilities with limited simulation data. Relative to an approach that describes only up to three-body correlations in the reference, incorporating the complete reference information better predicts the bonding state and thermodynamics of the physical solute for a wide range of system conditions. Importantly, analysis of the residual chemical potential of the infinitely dilute solute from molecular simulation and theory shows that whereas the chemical potential is somewhat insensitive to the description of the structure of the reference fluid, the energetic and entropic contributions are not, with the results from the complete reference approach being in better agreement with particle simulations.

Thermodynamics of mixtures of patchy and spherical colloids of different sizes: A multi-body association theory with complete reference fluid information

NASA Astrophysics Data System (ADS)

Bansal, Artee; Valiya Parambathu, Arjun; Asthagiri, D.; Cox, Kenneth R.; Chapman, Walter G.

2017-04-01

We present a theory to predict the structure and thermodynamics of mixtures of colloids of different diameters, building on our earlier work [A. Bansal et al., J. Chem. Phys. 145, 074904 (2016)] that considered mixtures with all particles constrained to have the same size. The patchy, solvent particles have short-range directional interactions, while the solute particles have short-range isotropic interactions. The hard-sphere mixture without any association site forms the reference fluid. An important ingredient within the multi-body association theory is the description of clustering of the reference solvent around the reference solute. Here we account for the physical, multi-body clusters of the reference solvent around the reference solute in terms of occupancy statistics in a defined observation volume. These occupancy probabilities are obtained from enhanced sampling simulations, but we also present statistical mechanical models to estimate these probabilities with limited simulation data. Relative to an approach that describes only up to three-body correlations in the reference, incorporating the complete reference information better predicts the bonding state and thermodynamics of the physical solute for a wide range of system conditions. Importantly, analysis of the residual chemical potential of the infinitely dilute solute from molecular simulation and theory shows that whereas the chemical potential is somewhat insensitive to the description of the structure of the reference fluid, the energetic and entropic contributions are not, with the results from the complete reference approach being in better agreement with particle simulations.

[Study on the determination of 28 inorganic elements in sunflower seeds by ICP-OES/ICP-MS].

PubMed

Liu, Hong-Wei; Qin, Zong-Hui; Xie, Hua-Lin; Cao, Shu

2013-01-01

The present paper describes a simple method for the determination of trace elements in sunflower seeds by using inductively coupled plasma optical emission spectrometry (ICP-OES) and inductively coupled plasma spectrometry (ICP-MS). HNO3 + H2O2 were used to achieve the complete decomposition of the organic matrix in a closed-vessel microwave oven. The contents of 10 trace elements (Al, B, Ca, Fe, K, Mg, Na, Si, P and S) in sunflower seeds were determined by ICP-OES while 18 trace elements (As, Ba, Cd, Co, Cr, Cu, Li, Mn, Mo, Ni, Pb, Rb, Sr, Sn, Sb, Ti, V and Zn) were determined by ICP-MS. The rice reference material (GBW10045) was used as standard reference materials. The results showed a good agreement between measured and certified values for all analytes. The concentrations of necessary micro elements Ca, K, Mg, P and S were higher. This method was simple, sensitive and precise and can perform simultaneous multi-elements determination of sunflower seeds.

Fault-Tolerant Control of ANPC Three-Level Inverter Based on Order-Reduction Optimal Control Strategy under Multi-Device Open-Circuit Fault.

PubMed

Xu, Shi-Zhou; Wang, Chun-Jie; Lin, Fang-Li; Li, Shi-Xiang

2017-10-31

The multi-device open-circuit fault is a common fault of ANPC (Active Neutral-Point Clamped) three-level inverter and effect the operation stability of the whole system. To improve the operation stability, this paper summarized the main solutions currently firstly and analyzed all the possible states of multi-device open-circuit fault. Secondly, an order-reduction optimal control strategy was proposed under multi-device open-circuit fault to realize fault-tolerant control based on the topology and control requirement of ANPC three-level inverter and operation stability. This control strategy can solve the faults with different operation states, and can works in order-reduction state under specific open-circuit faults with specific combined devices, which sacrifices the control quality to obtain the stability priority control. Finally, the simulation and experiment proved the effectiveness of the proposed strategy.

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

Kittell, David Erik; Yarrington, Cole Davis

Here, a physically-based form of the Mie–Grüneisen equation of state (EOS) is derived for calculating 1d planar shock temperatures, as well as hot spot temperature distributions from heterogeneous impact simulations. This form utilises a multi-term Einstein oscillator model for specific heat, and is completely algebraic in terms of temperature, volume, an integrating factor, and the cold curve energy. Moreover, any empirical relation for the reference pressure and energy may be substituted into the equations via the use of a generalised reference function. The complete EOS is then applied to calculations of the Hugoniot temperature and simulation of hydrodynamic pore collapsemore » using data for the secondary explosive, hexanitrostilbene (HNS). From these results, it is shown that the choice of EOS is even more significant for determining hot spot temperature distributions than planar shock states. The complete EOS is also compared to an alternative derivation assuming that specific heat is a function of temperature alone, i.e. cv(T). Temperature discrepancies on the order of 100–600 K were observed corresponding to the shock pressures required to initiate HNS (near 10 GPa). Overall, the results of this work will improve confidence in temperature predictions. By adopting this EOS, future work may be able to assign physical meaning to other thermally sensitive constitutive model parameters necessary to predict the shock initiation and detonation of heterogeneous explosives.« less

Spectral fingerprints of large-scale cortical dynamics during ambiguous motion perception.

PubMed

Helfrich, Randolph F; Knepper, Hannah; Nolte, Guido; Sengelmann, Malte; König, Peter; Schneider, Till R; Engel, Andreas K

2016-11-01

Ambiguous stimuli have been widely used to study the neuronal correlates of consciousness. Recently, it has been suggested that conscious perception might arise from the dynamic interplay of functionally specialized but widely distributed cortical areas. While previous research mainly focused on phase coupling as a correlate of cortical communication, more recent findings indicated that additional coupling modes might coexist and possibly subserve distinct cortical functions. Here, we studied two coupling modes, namely phase and envelope coupling, which might differ in their origins, putative functions and dynamics. Therefore, we recorded 128-channel EEG while participants performed a bistable motion task and utilized state-of-the-art source-space connectivity analysis techniques to study the functional relevance of different coupling modes for cortical communication. Our results indicate that gamma-band phase coupling in extrastriate visual cortex might mediate the integration of visual tokens into a moving stimulus during ambiguous visual stimulation. Furthermore, our results suggest that long-range fronto-occipital gamma-band envelope coupling sustains the horizontal percept during ambiguous motion perception. Additionally, our results support the idea that local parieto-occipital alpha-band phase coupling controls the inter-hemispheric information transfer. These findings provide correlative evidence for the notion that synchronized oscillatory brain activity reflects the processing of sensory input as well as the information integration across several spatiotemporal scales. The results indicate that distinct coupling modes are involved in different cortical computations and that the rich spatiotemporal correlation structure of the brain might constitute the functional architecture for cortical processing and specific multi-site communication. Hum Brain Mapp 37:4099-4111, 2016. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Coupled-cluster computations of atomic nuclei

NASA Astrophysics Data System (ADS)

Hagen, G.; Papenbrock, T.; Hjorth-Jensen, M.; Dean, D. J.

2014-09-01

In the past decade, coupled-cluster theory has seen a renaissance in nuclear physics, with computations of neutron-rich and medium-mass nuclei. The method is efficient for nuclei with product-state references, and it describes many aspects of weakly bound and unbound nuclei. This report reviews the technical and conceptual developments of this method in nuclear physics, and the results of coupled-cluster calculations for nucleonic matter, and for exotic isotopes of helium, oxygen, calcium, and some of their neighbors.

Patient Protection and Affordable Care Act; establishment of the multi-state plan program for the Affordable Insurance Exchanges.

PubMed

2013-03-11

The U.S. Office of Personnel Management (OPM) is issuing a final regulation establishing the Multi-State Plan Program (MSPP) pursuant to the Patient Protection and Affordable Care Act, as amended by the Health Care and Education Reconciliation Act of 2010, referred to collectively as the Affordable Care Act. Through contracts with OPM, health insurance issuers will offer at least two multi-State plans (MSPs) on each of the Affordable Insurance Exchanges (Exchanges). One of the issuers must be non-profit. Under the law, an MSPP issuer may phase in the States in which it offers coverage over 4 years, but it must offer MSPs on Exchanges in all States and the District of Columbia by the fourth year in which the MSPP issuer participates in the MSPP. This rule aims to balance adhering to the statutory goals of MSPP while aligning its standards to those applying to qualified health plans to promote a level playing field across health plans.

Performance Characteristics of the Multi-Zone NAS Parallel Benchmarks

NASA Technical Reports Server (NTRS)

Jin, Haoqiang; VanderWijngaart, Rob F.

2003-01-01

We describe a new suite of computational benchmarks that models applications featuring multiple levels of parallelism. Such parallelism is often available in realistic flow computations on systems of grids, but had not previously been captured in bench-marks. The new suite, named NPB Multi-Zone, is extended from the NAS Parallel Benchmarks suite, and involves solving the application benchmarks LU, BT and SP on collections of loosely coupled discretization meshes. The solutions on the meshes are updated independently, but after each time step they exchange boundary value information. This strategy provides relatively easily exploitable coarse-grain parallelism between meshes. Three reference implementations are available: one serial, one hybrid using the Message Passing Interface (MPI) and OpenMP, and another hybrid using a shared memory multi-level programming model (SMP+OpenMP). We examine the effectiveness of hybrid parallelization paradigms in these implementations on three different parallel computers. We also use an empirical formula to investigate the performance characteristics of the multi-zone benchmarks.

Effect of porosity variation on the electrochemical behavior of vertically aligned multi-walled carbon nanotubes.

PubMed

Raut, Akshay S; Parker, Charles B; Stoner, Brian R; Glass, Jeffrey T

2012-06-01

Electrochemical charge storage characteristics of vertically aligned multi-walled carbon nanotubes (MWCNTs) as a function of varying diameter and spacing are reported. It was observed that the specific capacitance of the MWCNTs increased as both diameter and inter-tube spacing decreased. The MWCNT films with 229 nm inter-MWCNT spacing exhibited specific capacitance of 228 F/g versus 70 F/g for 506 nm spacing, when tested in a non-aqueous electrolyte. Further, a trend in specific capacitance versus pore size is proposed. Coupled with previously reported trends observed in the sub-10 nm pore size regime, this is expected to offer better understanding of electrochemical behavior of porous carbon materials over a wide range of pore sizes.

Intersystem-crossing and phosphorescence rates in fac-Ir{sup III}(ppy){sub 3}: A theoretical study involving multi-reference configuration interaction wavefunctions

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

Kleinschmidt, Martin; Marian, Christel M., E-mail: Christel.Marian@hhu.de; Wüllen, Christoph van

2015-03-07

We have employed combined density functional theory and multi-reference configuration interaction methods including spin–orbit coupling (SOC) effects to investigate the photophysics of the green phosphorescent emitter fac-tris-(2-phenylpyridine)iridium (fac-Ir(ppy){sub 3}). A critical evaluation of our quantum chemical approaches shows that a perturbational treatment of SOC is the method of choice for computing the UV/Vis spectrum of this heavy transition metal complex while multi-reference spin–orbit configuration interaction is preferable for calculating the phosphorescence rates. The particular choice of the spin–orbit interaction operator is found to be of minor importance. Intersystem crossing (ISC) rates have been determined by Fourier transformation of the timemore » correlation function of the transition including Dushinsky rotations. In the electronic ground state, fac-Ir(ppy){sub 3} is C{sub 3} symmetric. The calculated UV/Vis spectrum is in excellent agreement with experiment. The effect of SOC is particularly pronounced for the metal-to-ligand charge transfer (MLCT) band in the visible region of the absorption spectrum which does not only extend its spectral onset towards longer wavelengths but also experiences a blue shift of its maximum. Pseudo-Jahn-Teller interaction leads to asymmetric coordinate displacements in the lowest MLCT states. Substantial electronic SOC and a small energy gap make ISC an ultrafast process in fac-Ir(ppy){sub 3}. For the S{sub 1}↝T{sub 1} non-radiative transition, we compute a rate constant of k{sub ISC} = 6.9 × 10{sup 12} s{sup −1} which exceeds the rate constant of radiative decay to the electronic ground state by more than six orders of magnitude, in agreement with the experimental observation of a subpicosecond ISC process and a triplet quantum yield close to unity. As a consequence of the geometric distortion in the T{sub 1} state, the T{sub 1} → S{sub 0} transition densities are localized on one of the phenylpyridyl moieties. In our best quantum chemical model, we obtain phosphorescence decay times of 264 μs, 13 μs, and 0.9 μs, respectively, for the T{sub 1,I}, T{sub 1,II}, and T{sub 1,III} fine-structure levels in dichloromethane (DCM) solution. In addition to reproducing the correct orders of magnitude for the individual phosphorescence emission probabilities, our theoretical study gives insight into the underlying mechanisms. In terms of intensity borrowing from spin-allowed transitions, the low emission probability of the T{sub 1,I} substate is caused by the mutual cancellation of contributions from several singlet states to the total transition dipole moment. Their contributions do not cancel but add up in case of the much faster T{sub 1,III} → S{sub 0} emission while the T{sub 1,II} → S{sub 0} emission is dominated by intensity borrowing from a single spin-allowed process, i.e., the S{sub 2} → S{sub 0} transition.« less

Advantages of Task-Specific Multi-Objective Optimisation in Evolutionary Robotics.

PubMed

Trianni, Vito; López-Ibáñez, Manuel

2015-01-01

The application of multi-objective optimisation to evolutionary robotics is receiving increasing attention. A survey of the literature reveals the different possibilities it offers to improve the automatic design of efficient and adaptive robotic systems, and points to the successful demonstrations available for both task-specific and task-agnostic approaches (i.e., with or without reference to the specific design problem to be tackled). However, the advantages of multi-objective approaches over single-objective ones have not been clearly spelled out and experimentally demonstrated. This paper fills this gap for task-specific approaches: starting from well-known results in multi-objective optimisation, we discuss how to tackle commonly recognised problems in evolutionary robotics. In particular, we show that multi-objective optimisation (i) allows evolving a more varied set of behaviours by exploring multiple trade-offs of the objectives to optimise, (ii) supports the evolution of the desired behaviour through the introduction of objectives as proxies, (iii) avoids the premature convergence to local optima possibly introduced by multi-component fitness functions, and (iv) solves the bootstrap problem exploiting ancillary objectives to guide evolution in the early phases. We present an experimental demonstration of these benefits in three different case studies: maze navigation in a single robot domain, flocking in a swarm robotics context, and a strictly collaborative task in collective robotics.

Multi-scale Modeling of the Impact Response of a Strain Rate Sensitive High-Manganese Austenitic Steel

NASA Astrophysics Data System (ADS)

Önal, Orkun; Ozmenci, Cemre; Canadinc, Demircan

2014-09-01

A multi-scale modeling approach was applied to predict the impact response of a strain rate sensitive high-manganese austenitic steel. The roles of texture, geometry and strain rate sensitivity were successfully taken into account all at once by coupling crystal plasticity and finite element (FE) analysis. Specifically, crystal plasticity was utilized to obtain the multi-axial flow rule at different strain rates based on the experimental deformation response under uniaxial tensile loading. The equivalent stress - equivalent strain response was then incorporated into the FE model for the sake of a more representative hardening rule under impact loading. The current results demonstrate that reliable predictions can be obtained by proper coupling of crystal plasticity and FE analysis even if the experimental flow rule of the material is acquired under uniaxial loading and at moderate strain rates that are significantly slower than those attained during impact loading. Furthermore, the current findings also demonstrate the need for an experiment-based multi-scale modeling approach for the sake of reliable predictions of the impact response.

Exploiting elastic anharmonicity in aluminum nitride matrix for phase-synchronous frequency reference generation

NASA Astrophysics Data System (ADS)

Ghatge, Mayur; Tabrizian, Roozbeh

2018-03-01

A matrix of aluminum-nitride (AlN) waveguides is acoustically engineered to realize electrically isolated phase-synchronous frequency references through nonlinear wave-mixing. AlN rectangular waveguides are cross-coupled through a periodically perforated plate that is engineered to have a wide acoustic bandgap around a desirable frequency ( f1≈509 MHz). While the coupling plate isolates the matrix from resonant vibrations of individual waveguide constituents at f1, it is transparent to the third-order harmonic waves (3f1) that are generated through nonlinear wave-mixing. Therefore, large-signal excitation of the f1 mode in a constituent waveguide generates acoustic waves at 3f1 with an efficiency defined by elastic anharmonicity of the AlN film. The phase-synchronous propagation of the third harmonic through the matrix is amplified by a high quality-factor resonance mode at f2≈1529 MHz, which is sufficiently close to 3f1 (f2 ≅ 3f1). Such an architecture enables realization of frequency-multiplied and phase-synchronous, yet electrically and spectrally isolated, references for multi-band/carrier and spread-spectrum wireless communication systems.

Multi-State Disaster Relief Act

THOMAS, 111th Congress

Rep. Hill, Baron P. [D-IN-9

2010-07-22

Senate - 07/28/2010 Received in the Senate and Read twice and referred to the Committee on Homeland Security and Governmental Affairs. (All Actions) Tracker: This bill has the status Passed HouseHere are the steps for Status of Legislation:

Solution of the classical Yang-Baxter equation with an exotic symmetry, and integrability of a multi-species boson tunnelling model

NASA Astrophysics Data System (ADS)

Links, Jon

2017-03-01

Solutions of the classical Yang-Baxter equation provide a systematic method to construct integrable quantum systems in an algebraic manner. A Lie algebra can be associated with any solution of the classical Yang-Baxter equation, from which commuting transfer matrices may be constructed. This procedure is reviewed, specifically for solutions without skew-symmetry. A particular solution with an exotic symmetry is identified, which is not obtained as a limiting expansion of the usual Yang-Baxter equation. This solution facilitates the construction of commuting transfer matrices which will be used to establish the integrability of a multi-species boson tunnelling model. The model generalises the well-known two-site Bose-Hubbard model, to which it reduces in the one-species limit. Due to the lack of an apparent reference state, application of the algebraic Bethe Ansatz to solve the model is prohibitive. Instead, the Bethe Ansatz solution is obtained by the use of operator identities and tensor product decompositions.

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

NASA Astrophysics Data System (ADS)

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

2016-08-01

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

Reliability modelling and analysis of a multi-state element based on a dynamic Bayesian network

NASA Astrophysics Data System (ADS)

Li, Zhiqiang; Xu, Tingxue; Gu, Junyuan; Dong, Qi; Fu, Linyu

2018-04-01

This paper presents a quantitative reliability modelling and analysis method for multi-state elements based on a combination of the Markov process and a dynamic Bayesian network (DBN), taking perfect repair, imperfect repair and condition-based maintenance (CBM) into consideration. The Markov models of elements without repair and under CBM are established, and an absorbing set is introduced to determine the reliability of the repairable element. According to the state-transition relations between the states determined by the Markov process, a DBN model is built. In addition, its parameters for series and parallel systems, namely, conditional probability tables, can be calculated by referring to the conditional degradation probabilities. Finally, the power of a control unit in a failure model is used as an example. A dynamic fault tree (DFT) is translated into a Bayesian network model, and subsequently extended to a DBN. The results show the state probabilities of an element and the system without repair, with perfect and imperfect repair, and under CBM, with an absorbing set plotted by differential equations and verified. Through referring forward, the reliability value of the control unit is determined in different kinds of modes. Finally, weak nodes are noted in the control unit.

Spatial layout optimization design of multi-type LEDs lighting source based on photoelectrothermal coupling theory

NASA Astrophysics Data System (ADS)

Xue, Lingyun; Li, Guang; Chen, Qingguang; Rao, Huanle; Xu, Ping

2018-03-01

Multiple LED-based spectral synthesis technology has been widely used in the fields of solar simulator, color mixing, and artificial lighting of plant factory and so on. Generally, amounts of LEDs are spatially arranged with compact layout to obtain the high power density output. Mutual thermal spreading among LEDs will produce the coupled thermal effect which will additionally increase the junction temperature of LED. Affected by the Photoelectric thermal coupling effect of LED, the spectrum of LED will shift and luminous efficiency will decrease. Correspondingly, the spectral synthesis result will mismatch. Therefore, thermal management of LED spatial layout plays an important role for multi-LEDs light source system. In the paper, the thermal dissipation network topology model considering the mutual thermal spreading effect among the LEDs is proposed for multi-LEDs system with various types of power. The junction temperature increment cased by the thermal coupling has the great relation with the spatial arrangement. To minimize the thermal coupling effect, an optimized method of LED spatial layout for the specific light source structure is presented and analyzed. The results showed that layout of LED with high-power are arranged in the corner and low-power in the center. Finally, according to this method, it is convenient to determine the spatial layout of LEDs in a system having any kind of light source structure, and has the advantages of being universally applicable to facilitate adjustment.

Insight from first principles into the stability and magnetism of alkali-metal superoxide nanoclusters

NASA Astrophysics Data System (ADS)

Arcelus, Oier; Suaud, Nicolas; Katcho, Nebil A.; Carrasco, Javier

2017-05-01

Alkali-metal superoxides are gaining increasing interest as 2p magnetic materials for information and energy storage. Despite significant research efforts on bulk materials, gaps in our knowledge of the electronic and magnetic properties at the nanoscale still remain. Here, we focused on the role that structural details play in determining stability, electronic structure, and magnetic couplings of (MO2)n (M = Li, Na, and K, with n = 2-8) clusters. Using first-principles density functional theory based on the Perdew-Burke-Ernzerhof and Heyd-Scuseria-Ernzerhof functionals, we examined the effect of atomic structure on the relative stability of different polymorphs within each investigated cluster size. We found that small clusters prefer to form planar-ring structures, whereas non-planar geometries become more stable when increasing the cluster size. However, the crossover point depends on the nature of the alkali metal. Our analysis revealed that electrostatic interactions govern the highly ionic M-O2 bonding and ultimately control the relative stability between 2-D and 3-D geometries. In addition, we analyzed the weak magnetic couplings between superoxide molecules in (NaO2)4 clusters comparing model Hamiltonian methods based on Wannier function projections onto πg states with wave function-based multi-reference calculations.

State diagram of magnetostatic coupling phase-locked spin-torque oscillators

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

Zhang, Mengwei; Wang, Longze; Wei, Dan, E-mail: weidan@mail.tsinghua.edu.cn

2015-05-07

The state diagram of magnetostatic coupling phase-locked spin torque oscillator (STO) with perpendicular reference layer and planar field generation layer (FGL) is studied by the macrospin model and the micromagnetic model. The state diagrams of current densities are calculated under various external fields. The simulation shows that there are two phase-lock current density regions. In the phase-locked STOs in low current region I, the spin configuration of FGL is uniform; in high current region II, the spin configuration of FGL is highly nonuniform. In addition, the results with different STOs separation L{sub s} are compared, and the coupling between twomore » STOs is largely decreased when L{sub s} is increased from 40 nm to 60 nm.« less

Department of Defense Strategy to Support Multi-Agency Bat Conservation Initiative within the State of Utah

DTIC Science & Technology

2008-02-28

Range, and Section are entered. Datum: Geometric reference surface. Original Site Location datum is defined by user’s map datum; e.g. NAD27...Section are entered. Datum: Geometric reference surface. Original Site Location datum is defined by user’s map datum; e.g. NAD27 Conus or NAD83...Calculated and recorded automatically if the fields UTM_N and UTM_E or Township, Range, and Section are entered. 41 Datum: Geometric reference surface

Chimeralike states in a network of oscillators under attractive and repulsive global coupling.

PubMed

Mishra, Arindam; Hens, Chittaranjan; Bose, Mridul; Roy, Prodyot K; Dana, Syamal K

2015-12-01

We report chimeralike states in an ensemble of oscillators using a type of global coupling consisting of two components: attractive and repulsive mean-field feedback. We identify the existence of two types of chimeralike states in a bistable Liénard system; in one type, both the coherent and the incoherent populations are in chaotic states (which we refer to as chaos-chaos chimeralike states) and, in another type, the incoherent population is in periodic state while the coherent population has irregular small oscillation. We find a metastable state in a parameter regime of the Liénard system where the coherent and noncoherent states migrate in time from one to another subpopulation. The relative size of the incoherent subpopulation, in the chimeralike states, remains almost stable with increasing size of the network. The generality of the coupling configuration in the origin of the chimeralike states is tested, using a second example of bistable system, the van der Pol-Duffing oscillator where the chimeralike states emerge as weakly chaotic in the coherent subpopulation and chaotic in the incoherent subpopulation. Furthermore, we apply the coupling, in a simplified form, to form a network of the chaotic Rössler system where both the noncoherent and the coherent subpopulations show chaotic dynamics.

Topological lattice using multi-frequency radiation

NASA Astrophysics Data System (ADS)

Andrijauskas, Tomas; Spielman, I. B.; Juzeliūnas, Gediminas

2018-05-01

We describe a novel technique for creating an artificial magnetic field for ultracold atoms using a periodically pulsed pair of counter propagating Raman lasers that drive transitions between a pair of internal atomic spin states: a multi-frequency coupling term. In conjunction with a magnetic field gradient, this dynamically generates a rectangular lattice with a non-staggered magnetic flux. For a wide range of parameters, the resulting Bloch bands have non-trivial topology, reminiscent of Landau levels, as quantified by their Chern numbers.

The IRHUM database - bioavailable strontium isotope ratios of France for geochemical fingerprinting

NASA Astrophysics Data System (ADS)

Willmes, Malte; Moffat, Ian; Grün, Rainer; Armstrong, Richard; Kinsley, Les; McMorrow, Linda

2013-04-01

Strontium isotope ratios (87Sr/86Sr) are used as a geochemical tracer in a wide range of fields including archaeology, ecology, soil, food and forensic sciences. These applications are based on the principle that strontium isotopic ratios of materials reflect the geological sources of the strontium, which were available during its formation. Geologic regions with distinct strontium isotope ranges, which depend on their age and composition, can be differentiated. A major constraint for current studies is the lack of robust reference maps to evaluate the strontium isotope ratios measured in the samples. The aim of the IRHUM (isotopic reconstruction of human migration) database is to provide a reference map of bioavailable strontium isotope ratios for continental France. The current dataset contains 400 sample locations covering the major geologic units of the Paris and Aquitaine Basin, the Massif Central, and the Pyrenees. At each site soil and plant samples have been collected to cover the whole range of strontium ratios at a specific location. The database is available online at www.rses.anu.edu.au/research-areas/archaeogeochemistry and contains the bioavailable strontium isotope data as well as major and trace element concentrations for soil and plant samples. Strontium isotopes were analysed using a Neptune multi-collector inductively-coupled plasma mass spectrometer (MC-ICP-MS) and elemental concentrations with a Varian Vista Pro Axial ICP-AES (inductively-coupled plasma atomic emission spectrometer). In addition, IRHUM provides spatial context for each sample, including background geology, field observations and soil descriptions. This metadata allows users to evaluate the suitability of a specific data point for their study. The IRHUM database fills an important gap between high resolution studies from specific sites (e.g. archaeological sites), to the very broad geochemical mapping of Europe. Thus it provides an excellent tool to evaluate the regional context of a sample and complement more closed spaced studies. New results will be added to the database continuously with the aim of covering all major geologic units of France within the next year.

First principles electron-correlated calculations of optical absorption in magnesium clusters★

NASA Astrophysics Data System (ADS)

Shinde, Ravindra; Shukla, Alok

2017-11-01

In this paper, we report large-scale configuration interaction (CI) calculations of linear optical absorption spectra of various isomers of magnesium clusters Mgn (n = 2-5), corresponding to valence transitions. Geometry optimization of several low-lying isomers of each cluster was carried out using coupled-cluster singles doubles (CCSD) approach, and these geometries were subsequently employed to perform ground and excited state calculations using either the full-CI (FCI) or the multi-reference singles-doubles configuration interaction (MRSDCI) approach, within the frozen-core approximation. Our calculated photoabsorption spectrum of magnesium dimer (Mg2) is in excellent agreement with the experiments both for peak positions, and intensities. Owing to the sufficiently inclusive electron-correlation effects, these results can serve as benchmarks against which future experiments, as well as calculations performed using other theoretical approaches, can be tested. Supplementary material in the form of one pdf fille available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-80356-6.

An Interdigitated Coupler with Defect Ground Structure

DTIC Science & Technology

2015-07-01

branch-line coupler. In [8], DGS is used to microstrip forward-wave coupler for size–reduction. In fact, DGS have been widely used from the concept put...substantially. REFERENCE [1] Bialkowski M E, Seman N, Leong M S. Design of a compact ultra wideband 3 dB microstrip -slot coupler with high return losses and...Pozar D M. Microwave engineering. John Wiley & Sons, 2009. [4] You S J, Liao W. A multi-layer coupled-line power divider. Antennas , Propagation and EM

First-Principles Correlated Approach to the Normal State of Strontium Ruthenate

PubMed Central

Acharya, S.; Laad, M. S.; Dey, Dibyendu; Maitra, T.; Taraphder, A.

2017-01-01

The interplay between multiple bands, sizable multi-band electronic correlations and strong spin-orbit coupling may conspire in selecting a rather unusual unconventional pairing symmetry in layered Sr2RuO4. This mandates a detailed revisit of the normal state and, in particular, the T-dependent incoherence-coherence crossover. Using a modern first-principles correlated view, we study this issue in the actual structure of Sr2RuO4 and present a unified and quantitative description of a range of unusual physical responses in the normal state. Armed with these, we propose that a new and important element, that of dominant multi-orbital charge fluctuations in a Hund’s metal, may be a primary pair glue for unconventional superconductivity. Thereby we establish a connection between the normal state responses and superconductivity in this system. PMID:28220879

The Nuclear Energy Density Functional Formalism

NASA Astrophysics Data System (ADS)

Duguet, T.

The present document focuses on the theoretical foundations of the nuclear energy density functional (EDF) method. As such, it does not aim at reviewing the status of the field, at covering all possible ramifications of the approach or at presenting recent achievements and applications. The objective is to provide a modern account of the nuclear EDF formalism that is at variance with traditional presentations that rely, at one point or another, on a Hamiltonian-based picture. The latter is not general enough to encompass what the nuclear EDF method represents as of today. Specifically, the traditional Hamiltonian-based picture does not allow one to grasp the difficulties associated with the fact that currently available parametrizations of the energy kernel E[g',g] at play in the method do not derive from a genuine Hamilton operator, would the latter be effective. The method is formulated from the outset through the most general multi-reference, i.e. beyond mean-field, implementation such that the single-reference, i.e. "mean-field", derives as a particular case. As such, a key point of the presentation provided here is to demonstrate that the multi-reference EDF method can indeed be formulated in a mathematically meaningful fashion even if E[g',g] does not derive from a genuine Hamilton operator. In particular, the restoration of symmetries can be entirely formulated without making any reference to a projected state, i.e. within a genuine EDF framework. However, and as is illustrated in the present document, a mathematically meaningful formulation does not guarantee that the formalism is sound from a physical standpoint. The price at which the latter can be enforced as well in the future is eventually alluded to.

GenPlay Multi-Genome, a tool to compare and analyze multiple human genomes in a graphical interface.

PubMed

Lajugie, Julien; Fourel, Nicolas; Bouhassira, Eric E

2015-01-01

Parallel visualization of multiple individual human genomes is a complex endeavor that is rapidly gaining importance with the increasing number of personal, phased and cancer genomes that are being generated. It requires the display of variants such as SNPs, indels and structural variants that are unique to specific genomes and the introduction of multiple overlapping gaps in the reference sequence. Here, we describe GenPlay Multi-Genome, an application specifically written to visualize and analyze multiple human genomes in parallel. GenPlay Multi-Genome is ideally suited for the comparison of allele-specific expression and functional genomic data obtained from multiple phased genomes in a graphical interface with access to multiple-track operation. It also allows the analysis of data that have been aligned to custom genomes rather than to a standard reference and can be used as a variant calling format file browser and as a tool to compare different genome assembly, such as hg19 and hg38. GenPlay is available under the GNU public license (GPL-3) from http://genplay.einstein.yu.edu. The source code is available at https://github.com/JulienLajugie/GenPlay. © The Author 2014. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

SUMMARY OF EPA'S PARTICULATE MATTER SUPERSITES PROGRAM: RESULTS THAT CAN BE USED TO PREPARE AND EVALUATE STATE IMPLEMENTATION PLANS (SIPS)

EPA Science Inventory

In 1999, the United States Environmental Protection Agency (EPA) initiated a major air quality program referred to as the Particulate Matter (PM) Supersites Program. The PM Supersites Program is a multi-year, $27 million air quality program consisting of eight (8) regional air q...

Laser cooling of MgCl and MgBr in theoretical approach

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

Wan, Mingjie; Shao, Juxiang; Huang, Duohui

Ab initio calculations for three low-lying electronic states (X{sup 2}Σ{sup +}, A{sup 2}Π, and 2{sup 2}Π) of MgCl and MgBr molecules, including spin-orbit coupling, are performed using multi-reference configuration interaction plus Davidson correction method. The calculations involve all-electronic basis sets and Douglas–Kroll scalar relativistic correction. Spectroscopic parameters well agree with available theoretical and experimental data. Highly diagonally distributed Franck-Condon factors f{sub 00} for A{sup 2}Π{sub 3/2,1/2} (υ′ = 0) → X{sup 2}Σ{sup +}{sub 1/2} (υ″ = 0) are determined for both MgCl and MgBr molecules. Suitable radiative lifetimes τ of A{sup 2}Π{sub 3/2,1/2} (υ′ = 0) states for rapid lasermore » cooling are also obtained. The proposed laser drives A{sup 2}Π{sub 3/2} (υ′ = 0) → X{sup 2}Σ{sup +}{sub 1/2} (υ″ = 0) transition by using three wavelengths (main pump laser λ{sub 00}; two repumping lasers λ{sub 10} and λ{sub 21}). These results indicate the probability of laser cooling MgCl and MgBr molecules.« less

Dynamic information routing in complex networks

PubMed Central

Kirst, Christoph; Timme, Marc; Battaglia, Demian

2016-01-01

Flexible information routing fundamentally underlies the function of many biological and artificial networks. Yet, how such systems may specifically communicate and dynamically route information is not well understood. Here we identify a generic mechanism to route information on top of collective dynamical reference states in complex networks. Switching between collective dynamics induces flexible reorganization of information sharing and routing patterns, as quantified by delayed mutual information and transfer entropy measures between activities of a network's units. We demonstrate the power of this mechanism specifically for oscillatory dynamics and analyse how individual unit properties, the network topology and external inputs co-act to systematically organize information routing. For multi-scale, modular architectures, we resolve routing patterns at all levels. Interestingly, local interventions within one sub-network may remotely determine nonlocal network-wide communication. These results help understanding and designing information routing patterns across systems where collective dynamics co-occurs with a communication function. PMID:27067257

A boundary PDE feedback control approach for the stabilization of mortgage price dynamics

NASA Astrophysics Data System (ADS)

Rigatos, G.; Siano, P.; Sarno, D.

2017-11-01

Several transactions taking place in financial markets are dependent on the pricing of mortgages (loans for the purchase of residences, land or farms). In this article, a method for stabilization of mortgage price dynamics is developed. It is considered that mortgage prices follow a PDE model which is equivalent to a multi-asset Black-Scholes PDE. Actually it is a diffusion process evolving in a 2D assets space, where the first asset is the house price and the second asset is the interest rate. By applying semi-discretization and a finite differences scheme this multi-asset PDE is transformed into a state-space model consisting of ordinary nonlinear differential equations. For the local subsystems, into which the mortgage PDE is decomposed, it becomes possible to apply boundary-based feedback control. The controller design proceeds by showing that the state-space model of the mortgage price PDE stands for a differentially flat system. Next, for each subsystem which is related to a nonlinear ODE, a virtual control input is computed, that can invert the subsystem's dynamics and can eliminate the subsystem's tracking error. From the last row of the state-space description, the control input (boundary condition) that is actually applied to the multi-factor mortgage price PDE system is found. This control input contains recursively all virtual control inputs which were computed for the individual ODE subsystems associated with the previous rows of the state-space equation. Thus, by tracing the rows of the state-space model backwards, at each iteration of the control algorithm, one can finally obtain the control input that should be applied to the mortgage price PDE system so as to assure that all its state variables will converge to the desirable setpoints. By showing the feasibility of such a control method it is also proven that through selected modification of the PDE boundary conditions the price of the mortgage can be made to converge and stabilize at specific reference values.

Multi-component Wronskian solution to the Kadomtsev-Petviashvili equation

NASA Astrophysics Data System (ADS)

Xu, Tao; Sun, Fu-Wei; Zhang, Yi; Li, Juan

2014-01-01

It is known that the Kadomtsev-Petviashvili (KP) equation can be decomposed into the first two members of the coupled Ablowitz-Kaup-Newell-Segur (AKNS) hierarchy by the binary non-linearization of Lax pairs. In this paper, we construct the N-th iterated Darboux transformation (DT) for the second- and third-order m-coupled AKNS systems. By using together the N-th iterated DT and Cramer's rule, we find that the KPII equation has the unreduced multi-component Wronskian solution and the KPI equation admits a reduced multi-component Wronskian solution. In particular, based on the unreduced and reduced two-component Wronskians, we obtain two families of fully-resonant line-soliton solutions which contain arbitrary numbers of asymptotic solitons as y → ∓∞ to the KPII equation, and the ordinary N-soliton solution to the KPI equation. In addition, we find that the KPI line solitons propagating in parallel can exhibit the bound state at the moment of collision.

Quantitative aspects of inductively coupled plasma mass spectrometry

PubMed Central

Wagner, Barbara

2016-01-01

Accurate determination of elements in various kinds of samples is essential for many areas, including environmental science, medicine, as well as industry. Inductively coupled plasma mass spectrometry (ICP-MS) is a powerful tool enabling multi-elemental analysis of numerous matrices with high sensitivity and good precision. Various calibration approaches can be used to perform accurate quantitative measurements by ICP-MS. They include the use of pure standards, matrix-matched standards, or relevant certified reference materials, assuring traceability of the reported results. This review critically evaluates the advantages and limitations of different calibration approaches, which are used in quantitative analyses by ICP-MS. Examples of such analyses are provided. This article is part of the themed issue ‘Quantitative mass spectrometry’. PMID:27644971

Unconventional iron-based superconductor CsCa2Fe4As4F2: A first-principle study

NASA Astrophysics Data System (ADS)

Singh, Birender; Kumar, Pradeep

2018-05-01

In the present work, we have investigated the structural and electronic properties of newly discovered iron based superconductor CsCa2Fe4As4F2 using first principles calculations. Analysis of the density of states at the Fermi level suggests that Fe-3d states have dominating contribution, and within these 3d states contribution of eg states is significant suggesting multi-band nature of this superconductor. The upper bound of superconducting transition temperature, estimated using electron-phonon coupling constant is found to be ˜2.6 K. To produce the experimental value of transition temperature (28.2 K), a 4-5 times increase in the electron-phonon constant is necessary, hinting that conventional electron-phonon coupling is not enough to explain the origin of superconductivity.

Coupled numerical approach combining finite volume and lattice Boltzmann methods for multi-scale multi-physicochemical processes

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

Chen, Li; He, Ya-Ling; Kang, Qinjun

2013-12-15

A coupled (hybrid) simulation strategy spatially combining the finite volume method (FVM) and the lattice Boltzmann method (LBM), called CFVLBM, is developed to simulate coupled multi-scale multi-physicochemical processes. In the CFVLBM, computational domain of multi-scale problems is divided into two sub-domains, i.e., an open, free fluid region and a region filled with porous materials. The FVM and LBM are used for these two regions, respectively, with information exchanged at the interface between the two sub-domains. A general reconstruction operator (RO) is proposed to derive the distribution functions in the LBM from the corresponding macro scalar, the governing equation of whichmore » obeys the convection–diffusion equation. The CFVLBM and the RO are validated in several typical physicochemical problems and then are applied to simulate complex multi-scale coupled fluid flow, heat transfer, mass transport, and chemical reaction in a wall-coated micro reactor. The maximum ratio of the grid size between the FVM and LBM regions is explored and discussed. -- Highlights: •A coupled simulation strategy for simulating multi-scale phenomena is developed. •Finite volume method and lattice Boltzmann method are coupled. •A reconstruction operator is derived to transfer information at the sub-domains interface. •Coupled multi-scale multiple physicochemical processes in micro reactor are simulated. •Techniques to save computational resources and improve the efficiency are discussed.« less

A minimum drives automatic target definition procedure for multi-axis random control testing

NASA Astrophysics Data System (ADS)

Musella, Umberto; D'Elia, Giacomo; Carrella, Alex; Peeters, Bart; Mucchi, Emiliano; Marulo, Francesco; Guillaume, Patrick

2018-07-01

Multiple-Input Multiple-Output (MIMO) vibration control tests are able to closely replicate, via shakers excitation, the vibration environment that a structure needs to withstand during its operational life. This feature is fundamental to accurately verify the experienced stress state, and ultimately the fatigue life, of the tested structure. In case of MIMO random tests, the control target is a full reference Spectral Density Matrix in the frequency band of interest. The diagonal terms are the Power Spectral Densities (PSDs), representative for the acceleration operational levels, and the off-diagonal terms are the Cross Spectral Densities (CSDs). The specifications of random vibration tests are however often given in terms of PSDs only, coming from a legacy of single axis testing. Information about the CSDs is often missing. An accurate definition of the CSD profiles can further enhance the MIMO random testing practice, as these terms influence both the responses and the shaker's voltages (the so-called drives). The challenges are linked to the algebraic constraint that the full reference matrix must be positive semi-definite in the entire bandwidth, with no flexibility in modifying the given PSDs. This paper proposes a newly developed method that automatically provides the full reference matrix without modifying the PSDs, considered as test specifications. The innovative feature is the capability of minimizing the drives required to match the reference PSDs and, at the same time, to directly guarantee that the obtained full matrix is positive semi-definite. The drives minimization aims on one hand to reach the fixed test specifications without stressing the delicate excitation system; on the other hand it potentially allows to further increase the test levels. The detailed analytic derivation and implementation steps of the proposed method are followed by real-life testing considering different scenarios.

On the calculation of dynamic and heat loads on a three-dimensional body in a hypersonic flow

NASA Astrophysics Data System (ADS)

Bocharov, A. N.; Bityurin, V. A.; Evstigneev, N. M.; Fortov, V. E.; Golovin, N. N.; Petrovskiy, V. P.; Ryabkov, O. I.; Teplyakov, I. O.; Shustov, A. A.; Solomonov, Yu S.

2018-01-01

We consider a three-dimensional body in a hypersonic flow at zero angle of attack. Our aim is to estimate heat and aerodynamic loads on specific body elements. We are considering a previously developed code to solve coupled heat- and mass-transfer problem. The change of the surface shape is taken into account by formation of the iterative process for the wall material ablation. The solution is conducted on the multi-graphics-processing-unit (multi-GPU) cluster. Five Mach number points are considered, namely for M = 20-28. For each point we estimate body shape after surface ablation, heat loads on the surface and aerodynamic loads on the whole body and its elements. The latter is done using Gauss-type quadrature on the surface of the body. The comparison of the results for different Mach numbers is performed. We also estimate the efficiency of the Navier-Stokes code on multi-GPU and central processing unit architecture for the coupled heat and mass transfer problem.

Integration of Advanced Probabilistic Analysis Techniques with Multi-Physics Models

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

Cetiner, Mustafa Sacit; none,; Flanagan, George F.

2014-07-30

An integrated simulation platform that couples probabilistic analysis-based tools with model-based simulation tools can provide valuable insights for reactive and proactive responses to plant operating conditions. The objective of this work is to demonstrate the benefits of a partial implementation of the Small Modular Reactor (SMR) Probabilistic Risk Assessment (PRA) Detailed Framework Specification through the coupling of advanced PRA capabilities and accurate multi-physics plant models. Coupling a probabilistic model with a multi-physics model will aid in design, operations, and safety by providing a more accurate understanding of plant behavior. This represents the first attempt at actually integrating these two typesmore » of analyses for a control system used for operations, on a faster than real-time basis. This report documents the development of the basic communication capability to exchange data with the probabilistic model using Reliability Workbench (RWB) and the multi-physics model using Dymola. The communication pathways from injecting a fault (i.e., failing a component) to the probabilistic and multi-physics models were successfully completed. This first version was tested with prototypic models represented in both RWB and Modelica. First, a simple event tree/fault tree (ET/FT) model was created to develop the software code to implement the communication capabilities between the dynamic-link library (dll) and RWB. A program, written in C#, successfully communicates faults to the probabilistic model through the dll. A systems model of the Advanced Liquid-Metal Reactor–Power Reactor Inherently Safe Module (ALMR-PRISM) design developed under another DOE project was upgraded using Dymola to include proper interfaces to allow data exchange with the control application (ConApp). A program, written in C+, successfully communicates faults to the multi-physics model. The results of the example simulation were successfully plotted.« less

Multi-element germanium detectors for synchrotron applications

NASA Astrophysics Data System (ADS)

Rumaiz, A. K.; Kuczewski, A. J.; Mead, J.; Vernon, E.; Pinelli, D.; Dooryhee, E.; Ghose, S.; Caswell, T.; Siddons, D. P.; Miceli, A.; Baldwin, J.; Almer, J.; Okasinski, J.; Quaranta, O.; Woods, R.; Krings, T.; Stock, S.

2018-04-01

We have developed a series of monolithic multi-element germanium detectors, based on sensor arrays produced by the Forschungzentrum Julich, and on Application-specific integrated circuits (ASICs) developed at Brookhaven. Devices have been made with element counts ranging from 64 to 384. These detectors are being used at NSLS-II and APS for a range of diffraction experiments, both monochromatic and energy-dispersive. Compact and powerful readout systems have been developed, based on the new generation of FPGA system-on-chip devices, which provide closely coupled multi-core processors embedded in large gate arrays. We will discuss the technical details of the systems, and present some of the results from them.

Reference tissue modeling with parameter coupling: application to a study of SERT binding in HIV

NASA Astrophysics Data System (ADS)

Endres, Christopher J.; Hammoud, Dima A.; Pomper, Martin G.

2011-04-01

When applicable, it is generally preferred to evaluate positron emission tomography (PET) studies using a reference tissue-based approach as that avoids the need for invasive arterial blood sampling. However, most reference tissue methods have been shown to have a bias that is dependent on the level of tracer binding, and the variability of parameter estimates may be substantially affected by noise level. In a study of serotonin transporter (SERT) binding in HIV dementia, it was determined that applying parameter coupling to the simplified reference tissue model (SRTM) reduced the variability of parameter estimates and yielded the strongest between-group significant differences in SERT binding. The use of parameter coupling makes the application of SRTM more consistent with conventional blood input models and reduces the total number of fitted parameters, thus should yield more robust parameter estimates. Here, we provide a detailed evaluation of the application of parameter constraint and parameter coupling to [11C]DASB PET studies. Five quantitative methods, including three methods that constrain the reference tissue clearance (kr2) to a common value across regions were applied to the clinical and simulated data to compare measurement of the tracer binding potential (BPND). Compared with standard SRTM, either coupling of kr2 across regions or constraining kr2 to a first-pass estimate improved the sensitivity of SRTM to measuring a significant difference in BPND between patients and controls. Parameter coupling was particularly effective in reducing the variance of parameter estimates, which was less than 50% of the variance obtained with standard SRTM. A linear approach was also improved when constraining kr2 to a first-pass estimate, although the SRTM-based methods yielded stronger significant differences when applied to the clinical study. This work shows that parameter coupling reduces the variance of parameter estimates and may better discriminate between-group differences in specific binding.

Advantages of a multi-state approach in surgical research: how intermediate events and risk factor profile affect the prognosis of a patient with locally advanced rectal cancer.

PubMed

Manzini, G; Ettrich, T J; Kremer, M; Kornmann, M; Henne-Bruns, D; Eikema, D A; Schlattmann, P; de Wreede, L C

2018-02-13

Standard survival analysis fails to give insight into what happens to a patient after a first outcome event (like first relapse of a disease). Multi-state models are a useful tool for analyzing survival data when different treatments and results (intermediate events) can occur. Aim of this study was to implement a multi-state model on data of patients with rectal cancer to illustrate the advantages of multi-state analysis in comparison to standard survival analysis. We re-analyzed data from the RCT FOGT-2 study by using a multi-state model. Based on the results we defined a high and low risk reference patient. Using dynamic prediction, we estimated how the survival probability changes as more information about the clinical history of the patient becomes available. A patient with stage UICC IIIc (vs UICC II) has a higher risk to develop distant metastasis (DM) or both DM and local recurrence (LR) if he/she discontinues chemotherapy within 6 months or between 6 and 12 months, as well as after the completion of 12 months CTx with HR 3.55 (p = 0.026), 5.33 (p = 0.001) and 3.37 (p < 0.001), respectively. He/she also has a higher risk to die after the development of DM (HR 1.72, p = 0.023). Anterior resection vs. abdominoperineal amputation means 63% risk reduction to develop DM or both DM and LR (HR 0.37, p = 0.003) after discontinuation of chemotherapy between 6 and 12 months. After development of LR, a woman has a 4.62 times higher risk to die (p = 0.006). A high risk reference patient has an estimated 43% 5-year survival probability at start of CTx, whereas for a low risk patient this is 79%. After the development of DM 1 year later, the high risk patient has an estimated 5-year survival probability of 11% and the low risk patient one of 21%. Multi-state models help to gain additional insight into the complex events after start of treatment. Dynamic prediction shows how survival probabilities change by progression of the clinical history.

Modern Perspectives on Numerical Modeling of Cardiac Pacemaker Cell

PubMed Central

Maltsev, Victor A.; Yaniv, Yael; Maltsev, Anna V.; Stern, Michael D.; Lakatta, Edward G.

2015-01-01

Cardiac pacemaking is a complex phenomenon that is still not completely understood. Together with experimental studies, numerical modeling has been traditionally used to acquire mechanistic insights in this research area. This review summarizes the present state of numerical modeling of the cardiac pacemaker, including approaches to resolve present paradoxes and controversies. Specifically we discuss the requirement for realistic modeling to consider symmetrical importance of both intracellular and cell membrane processes (within a recent “coupled-clock” theory). Promising future developments of the complex pacemaker system models include the introduction of local calcium control, mitochondria function, and biochemical regulation of protein phosphorylation and cAMP production. Modern numerical and theoretical methods such as multi-parameter sensitivity analyses within extended populations of models and bifurcation analyses are also important for the definition of the most realistic parameters that describe a robust, yet simultaneously flexible operation of the coupled-clock pacemaker cell system. The systems approach to exploring cardiac pacemaker function will guide development of new therapies, such as biological pacemakers for treating insufficient cardiac pacemaker function that becomes especially prevalent with advancing age. PMID:24748434

Phase synchronization of neuronal noise in mouse hippocampal epileptiform dynamics.

PubMed

Serletis, Demitre; Carlen, Peter L; Valiante, Taufik A; Bardakjian, Berj L

2013-02-01

Organized brain activity is the result of dynamical, segregated neuronal signals that may be used to investigate synchronization effects using sophisticated neuroengineering techniques. Phase synchrony analysis, in particular, has emerged as a promising methodology to study transient and frequency-specific coupling effects across multi-site signals. In this study, we investigated phase synchronization in intracellular recordings of interictal and ictal epileptiform events recorded from pairs of cells in the whole (intact) mouse hippocampus. In particular, we focused our analysis on the background noise-like activity (NLA), previously reported to exhibit complex neurodynamical properties. Our results show evidence for increased linear and nonlinear phase coupling in NLA across three frequency bands [theta (4-10 Hz), beta (12-30 Hz) and gamma (30-80 Hz)] in the ictal compared to interictal state dynamics. We also present qualitative and statistical evidence for increased phase synchronization in the theta, beta and gamma frequency bands from paired recordings of ictal NLA. Overall, our results validate the use of background NLA in the neurodynamical study of epileptiform transitions and suggest that what is considered "neuronal noise" is amenable to synchronization effects in the spatiotemporal domain.

LinkEHR-Ed: a multi-reference model archetype editor based on formal semantics.

PubMed

Maldonado, José A; Moner, David; Boscá, Diego; Fernández-Breis, Jesualdo T; Angulo, Carlos; Robles, Montserrat

2009-08-01

To develop a powerful archetype editing framework capable of handling multiple reference models and oriented towards the semantic description and standardization of legacy data. The main prerequisite for implementing tools providing enhanced support for archetypes is the clear specification of archetype semantics. We propose a formalization of the definition section of archetypes based on types over tree-structured data. It covers the specialization of archetypes, the relationship between reference models and archetypes and conformance of data instances to archetypes. LinkEHR-Ed, a visual archetype editor based on the former formalization with advanced processing capabilities that supports multiple reference models, the editing and semantic validation of archetypes, the specification of mappings to data sources, and the automatic generation of data transformation scripts, is developed. LinkEHR-Ed is a useful tool for building, processing and validating archetypes based on any reference model.

Analysis of longitudinal multivariate outcome data from couples cohort studies: application to HPV transmission dynamics

PubMed Central

Kong, Xiangrong; Wang, Mei-Cheng; Gray, Ronald

2014-01-01

We consider a specific situation of correlated data where multiple outcomes are repeatedly measured on each member of a couple. Such multivariate longitudinal data from couples may exhibit multi-faceted correlations which can be further complicated if there are polygamous partnerships. An example is data from cohort studies on human papillomavirus (HPV) transmission dynamics in heterosexual couples. HPV is a common sexually transmitted disease with 14 known oncogenic types causing anogenital cancers. The binary outcomes on the multiple types measured in couples over time may introduce inter-type, intra-couple, and temporal correlations. Simple analysis using generalized estimating equations or random effects models lacks interpretability and cannot fully utilize the available information. We developed a hybrid modeling strategy using Markov transition models together with pairwise composite likelihood for analyzing such data. The method can be used to identify risk factors associated with HPV transmission and persistence, estimate difference in risks between male-to-female and female-to-male HPV transmission, compare type-specific transmission risks within couples, and characterize the inter-type and intra-couple associations. Applying the method to HPV couple data collected in a Ugandan male circumcision (MC) trial, we assessed the effect of MC and the role of gender on risks of HPV transmission and persistence. PMID:26195849

Laser ablation inductively coupled plasma dynamic reaction cell mass spectrometry for the multi-element analysis of polymers

NASA Astrophysics Data System (ADS)

Resano, M.; García-Ruiz, E.; Vanhaecke, F.

2005-11-01

In this work, the potential of laser ablation-inductively coupled plasma-mass spectrometry for the fast analysis of polymers has been explored. Different real-life samples (polyethylene shopping bags, an acrylonitrile butadiene styrene material and various plastic bricks) as well as several reference materials (VDA 001 to 004, Cd in polyethylene) have been selected for the study. Two polyethylene reference materials (ERM-EC 680 and 681), for which a reference or indicative value for the most relevant metals is available, have proved their suitability as standards for calibration. Special attention has been paid to the difficulties expected for the determination of Cr at the μg g - 1 level in this kind of materials, due to the interference of ArC + ions on the most abundant isotopes of Cr. The use of ammonia as a reaction gas in a dynamic reaction cell is shown to alleviate this problem, resulting in a limit of detection of 0.15 μg g - 1 for this element, while limiting only modestly the possibilities of the technique for simultaneous multi-element analysis. In this regard, As is the analyte most seriously affected by the use of ammonia, and its determination has to be carried out in vented mode, at the expense of measuring time. In all cases studied, accurate results could be obtained for elements ranging in content from the sub-μg g - 1 level to tens of thousands of μg g - 1 . However, the use of an element of known concentration as internal standard may be needed for materials with a matrix significantly different from that of the standard (polyethylene in this work). Precision ranged between 5% and 10% RSD for elements found at the 10 μg g - 1 level or higher, while this value could deteriorate to 20% for analytes found at the sub-μg g - 1 level. Overall, the technique evaluated presents many advantages for the fast and accurate multi-element analysis of these materials, avoiding laborious digestion procedures and minimizing the risk of analyte losses due to the formation of volatile compounds.

Adiabatic two-qubit state preparation in a superconducting qubit system

NASA Astrophysics Data System (ADS)

Filipp, Stefan; Ganzhorn, Marc; Egger, Daniel; Fuhrer, Andreas; Moll, Nikolaj; Mueller, Peter; Roth, Marco; Schmidt, Sebastian

The adiabatic transport of a quantum system from an initial eigenstate to its final state while remaining in the instantaneous eigenstate of the driving Hamiltonian can be used for robust state preparation. With control over both qubit frequencies and qubit-qubit couplings this method can be used to drive the system from initially trivial eigenstates of the uncoupled qubits to complex entangled multi-qubit states. In the context of quantum simulation, the final state may encode a non-trivial ground-state of a complex molecule or, in the context of adiabatic quantum computing, the solution to an optimization problem. Here, we present experimental results on a system comprising fixed-frequency superconducting transmon qubits and a tunable coupler to adjust the qubit-qubit coupling via parametric frequency modulation. We realize different types of interaction by adjusting the frequency of the modulation. A slow variation of drive amplitude and phase leads to an adiabatic steering of the system to its final state showing entanglement between the qubits.

Boosting multi-state models.

PubMed

Reulen, Holger; Kneib, Thomas

2016-04-01

One important goal in multi-state modelling is to explore information about conditional transition-type-specific hazard rate functions by estimating influencing effects of explanatory variables. This may be performed using single transition-type-specific models if these covariate effects are assumed to be different across transition-types. To investigate whether this assumption holds or whether one of the effects is equal across several transition-types (cross-transition-type effect), a combined model has to be applied, for instance with the use of a stratified partial likelihood formulation. Here, prior knowledge about the underlying covariate effect mechanisms is often sparse, especially about ineffectivenesses of transition-type-specific or cross-transition-type effects. As a consequence, data-driven variable selection is an important task: a large number of estimable effects has to be taken into account if joint modelling of all transition-types is performed. A related but subsequent task is model choice: is an effect satisfactory estimated assuming linearity, or is the true underlying nature strongly deviating from linearity? This article introduces component-wise Functional Gradient Descent Boosting (short boosting) for multi-state models, an approach performing unsupervised variable selection and model choice simultaneously within a single estimation run. We demonstrate that features and advantages in the application of boosting introduced and illustrated in classical regression scenarios remain present in the transfer to multi-state models. As a consequence, boosting provides an effective means to answer questions about ineffectiveness and non-linearity of single transition-type-specific or cross-transition-type effects.

Advantages of Task-Specific Multi-Objective Optimisation in Evolutionary Robotics

PubMed Central

Trianni, Vito; López-Ibáñez, Manuel

2015-01-01

The application of multi-objective optimisation to evolutionary robotics is receiving increasing attention. A survey of the literature reveals the different possibilities it offers to improve the automatic design of efficient and adaptive robotic systems, and points to the successful demonstrations available for both task-specific and task-agnostic approaches (i.e., with or without reference to the specific design problem to be tackled). However, the advantages of multi-objective approaches over single-objective ones have not been clearly spelled out and experimentally demonstrated. This paper fills this gap for task-specific approaches: starting from well-known results in multi-objective optimisation, we discuss how to tackle commonly recognised problems in evolutionary robotics. In particular, we show that multi-objective optimisation (i) allows evolving a more varied set of behaviours by exploring multiple trade-offs of the objectives to optimise, (ii) supports the evolution of the desired behaviour through the introduction of objectives as proxies, (iii) avoids the premature convergence to local optima possibly introduced by multi-component fitness functions, and (iv) solves the bootstrap problem exploiting ancillary objectives to guide evolution in the early phases. We present an experimental demonstration of these benefits in three different case studies: maze navigation in a single robot domain, flocking in a swarm robotics context, and a strictly collaborative task in collective robotics. PMID:26295151

Computation of Coupled Thermal-Fluid Problems in Distributed Memory Environment

NASA Technical Reports Server (NTRS)

Wei, H.; Shang, H. M.; Chen, Y. S.

2001-01-01

The thermal-fluid coupling problems are very important to aerospace and engineering applications. Instead of analyzing heat transfer and fluid flow separately, this study merged two well-accepted engineering solution methods, SINDA for thermal analysis and FDNS for fluid flow simulation, into a unified multi-disciplinary thermal fluid prediction method. A fully conservative patched grid interface algorithm for arbitrary two-dimensional and three-dimensional geometry has been developed. The state-of-the-art parallel computing concept was used to couple SINDA and FDNS for the communication of boundary conditions through PVM (Parallel Virtual Machine) libraries. Therefore, the thermal analysis performed by SINDA and the fluid flow calculated by FDNS are fully coupled to obtain steady state or transient solutions. The natural convection between two thick-walled eccentric tubes was calculated and the predicted results match the experiment data perfectly. A 3-D rocket engine model and a real 3-D SSME geometry were used to test the current model, and the reasonable temperature field was obtained.

Electrical transport through a quantum dot side-coupled to a topological superconductor

NASA Astrophysics Data System (ADS)

Lee, Yu-Li

2014-11-01

We propose to measure the differential conductance G as a function of the bias V for a quantum dot side-coupled to a topological superconductor to detect the existence of the chiral Majorana edge states. It turns out that G for the spinless dot is an oscillatory (but not periodic) function of eV due to the coupling to the chiral Majorana edge states, where -e is the charge carried by the electron. The behaviour of G versus eV is distinguished from that of a multi-level dot in three respects. First of all, due to the coupling to the topological superconductor, the value of G will shift upon adding or removing a vortex in the topological superconductor. Next, for an off-resonance dot, the conductance peak in the present case takes a universal value e2/(2h) when the two leads are symmetrically coupled to the dot. Finally, for a symmetric setup and an on-resonance dot, the conductance peak will approach the same universal value e2/(2h) at a large bias.

New schemes for internally contracted multi-reference configuration interaction

NASA Astrophysics Data System (ADS)

Wang, Yubin; Han, Huixian; Lei, Yibo; Suo, Bingbing; Zhu, Haiyan; Song, Qi; Wen, Zhenyi

2014-10-01

In this work we present a new internally contracted multi-reference configuration interaction (MRCI) scheme by applying the graphical unitary group approach and the hole-particle symmetry. The latter allows a Distinct Row Table (DRT) to split into a number of sub-DRTs in the active space. In the new scheme a contraction is defined as a linear combination of arcs within a sub-DRT, and connected to the head and tail of the DRT through up-steps and down-steps to generate internally contracted configuration functions. The new scheme deals with the closed-shell (hole) orbitals and external orbitals in the same manner and thus greatly simplifies calculations of coupling coefficients and CI matrix elements. As a result, the number of internal orbitals is no longer a bottleneck of MRCI calculations. The validity and efficiency of the new ic-MRCI code are tested by comparing with the corresponding WK code of the MOLPRO package. The energies obtained from the two codes are essentially identical, and the computational efficiencies of the two codes have their own advantages.

Evaluating the performance of guardrail posts installed by driving through asphalt layers.

DOT National Transportation Integrated Search

2015-12-01

The preferred procedure for guardrail installation in the State of Georgia includes a layer of asphalt (usually : referred to as a mow strip) placed to retard vegetation growth around the guardrail. The objective of this multi-phase : research ...

A series of strategies for solving the shortage of reference standards for multi-components determination of traditional Chinese medicine, Mahoniae Caulis as a case.

PubMed

Wang, Wenguang; Ma, Xiaoli; Guo, Xiaoyu; Zhao, Mingbo; Tu, Pengfei; Jiang, Yong

2015-09-18

In order to solve the bottleneck of reference standards shortage for comprehensive quality control of traditional Chinese medicines (TCMs), a series of strategies, including one single reference standard to determine multi-compounds (SSDMC), quantitative analysis by standardized reference extract (QASRE), and quantitative nuclear magnetic resonance spectroscopy (qNMR) were proposed, and Mahoniae Caulis was selected as an example to develop and validate these methods for simultaneous determination of four alkaloids, columbamine, jatrorrhizine, palmatine, and berberine. Comprehensive comparisons among these methods and with the conventional external standard method (ESM) were carried out. The relative expanded uncertainty of measurement was firstly used to compare their credibility. The results showed that all these three new developed methods can accurately accomplish the quantification by using only one purified reference standard, but each of them has its own advantages and disadvantages as well as the specific application scope, which were also discussed in detail in this paper. Copyright © 2015 Elsevier B.V. All rights reserved.

Video Processes in Teacher Education Programs; Scope, Techniques, and Assessment. Multi-State Teacher Education Project, Monograph III.

ERIC Educational Resources Information Center

Bosley, Howard E.; And Others

"Video Processes Are Changing Teacher Education" by Howard Bosley (the first of five papers comprising this document) discusses the Multi-State Teacher Education Project (M-STEP) experimentation with media; it lists various uses of video processes, concentrating specifically on microteaching and the use of simulation and critical…

Assessment of long-term WRF–CMAQ simulations for understanding direct aerosol effects on radiation "brightening" in the United States

EPA Science Inventory

Long-term simulations with the coupled WRF–CMAQ (Weather Research and Forecasting–Community Multi-scale Air Quality) model have been conducted to systematically investigate the changes in anthropogenic emissions of SO2 and NOx over the past 16 years (1995–2010) ...

Reliability modelling and analysis of a multi-state element based on a dynamic Bayesian network

PubMed Central

Xu, Tingxue; Gu, Junyuan; Dong, Qi; Fu, Linyu

2018-01-01

This paper presents a quantitative reliability modelling and analysis method for multi-state elements based on a combination of the Markov process and a dynamic Bayesian network (DBN), taking perfect repair, imperfect repair and condition-based maintenance (CBM) into consideration. The Markov models of elements without repair and under CBM are established, and an absorbing set is introduced to determine the reliability of the repairable element. According to the state-transition relations between the states determined by the Markov process, a DBN model is built. In addition, its parameters for series and parallel systems, namely, conditional probability tables, can be calculated by referring to the conditional degradation probabilities. Finally, the power of a control unit in a failure model is used as an example. A dynamic fault tree (DFT) is translated into a Bayesian network model, and subsequently extended to a DBN. The results show the state probabilities of an element and the system without repair, with perfect and imperfect repair, and under CBM, with an absorbing set plotted by differential equations and verified. Through referring forward, the reliability value of the control unit is determined in different kinds of modes. Finally, weak nodes are noted in the control unit. PMID:29765629

Progress Towards a Rad-Hydro Code for Modern Computing Architectures LA-UR-10-02825

NASA Astrophysics Data System (ADS)

Wohlbier, J. G.; Lowrie, R. B.; Bergen, B.; Calef, M.

2010-11-01

We are entering an era of high performance computing where data movement is the overwhelming bottleneck to scalable performance, as opposed to the speed of floating-point operations per processor. All multi-core hardware paradigms, whether heterogeneous or homogeneous, be it the Cell processor, GPGPU, or multi-core x86, share this common trait. In multi-physics applications such as inertial confinement fusion or astrophysics, one may be solving multi-material hydrodynamics with tabular equation of state data lookups, radiation transport, nuclear reactions, and charged particle transport in a single time cycle. The algorithms are intensely data dependent, e.g., EOS, opacity, nuclear data, and multi-core hardware memory restrictions are forcing code developers to rethink code and algorithm design. For the past two years LANL has been funding a small effort referred to as Multi-Physics on Multi-Core to explore ideas for code design as pertaining to inertial confinement fusion and astrophysics applications. The near term goals of this project are to have a multi-material radiation hydrodynamics capability, with tabular equation of state lookups, on cartesian and curvilinear block structured meshes. In the longer term we plan to add fully implicit multi-group radiation diffusion and material heat conduction, and block structured AMR. We will report on our progress to date.

Coupling between gamma-band power and cerebral blood volume during recurrent acute neocortical seizures.

PubMed

Harris, Sam; Ma, Hongtao; Zhao, Mingrui; Boorman, Luke; Zheng, Ying; Kennerley, Aneurin; Bruyns-Haylett, Michael; Overton, Paul G; Berwick, Jason; Schwartz, Theodore H

2014-08-15

Characterization of neural and hemodynamic biomarkers of epileptic activity that can be measured using non-invasive techniques is fundamental to the accurate identification of the epileptogenic zone (EZ) in the clinical setting. Recently, oscillations at gamma-band frequencies and above (>30 Hz) have been suggested to provide valuable localizing information of the EZ and track cortical activation associated with epileptogenic processes. Although a tight coupling between gamma-band activity and hemodynamic-based signals has been consistently demonstrated in non-pathological conditions, very little is known about whether such a relationship is maintained in epilepsy and the laminar etiology of these signals. Confirmation of this relationship may elucidate the underpinnings of perfusion-based signals in epilepsy and the potential value of localizing the EZ using hemodynamic correlates of pathological rhythms. Here, we use concurrent multi-depth electrophysiology and 2-dimensional optical imaging spectroscopy to examine the coupling between multi-band neural activity and cerebral blood volume (CBV) during recurrent acute focal neocortical seizures in the urethane-anesthetized rat. We show a powerful correlation between gamma-band power (25-90 Hz) and CBV across cortical laminae, in particular layer 5, and a close association between gamma measures and multi-unit activity (MUA). Our findings provide insights into the laminar electrophysiological basis of perfusion-based imaging signals in the epileptic state and may have implications for further research using non-invasive multi-modal techniques to localize epileptogenic tissue. Copyright © 2014. Published by Elsevier Inc.

Quantum chaos for nonstandard symmetry classes in the Feingold-Peres model of coupled tops

NASA Astrophysics Data System (ADS)

Fan, Yiyun; Gnutzmann, Sven; Liang, Yuqi

2017-12-01

We consider two coupled quantum tops with angular momentum vectors L and M . The coupling Hamiltonian defines the Feingold-Peres model, which is a known paradigm of quantum chaos. We show that this model has a nonstandard symmetry with respect to the Altland-Zirnbauer tenfold symmetry classification of quantum systems, which extends the well-known threefold way of Wigner and Dyson (referred to as "standard" symmetry classes here). We identify the nonstandard symmetry classes BD I0 (chiral orthogonal class with no zero modes), BD I1 (chiral orthogonal class with one zero mode), and C I (antichiral orthogonal class) as well as the standard symmetry class A I (orthogonal class). We numerically analyze the specific spectral quantum signatures of chaos related to the nonstandard symmetries. In the microscopic density of states and in the distribution of the lowest positive energy eigenvalue, we show that the Feingold-Peres model follows the predictions of the Gaussian ensembles of random-matrix theory in the appropriate symmetry class if the corresponding classical dynamics is chaotic. In a crossover to mixed and near-integrable classical dynamics, we show that these signatures disappear or strongly change.

Quantum chaos for nonstandard symmetry classes in the Feingold-Peres model of coupled tops.

PubMed

Fan, Yiyun; Gnutzmann, Sven; Liang, Yuqi

2017-12-01

We consider two coupled quantum tops with angular momentum vectors L and M. The coupling Hamiltonian defines the Feingold-Peres model, which is a known paradigm of quantum chaos. We show that this model has a nonstandard symmetry with respect to the Altland-Zirnbauer tenfold symmetry classification of quantum systems, which extends the well-known threefold way of Wigner and Dyson (referred to as "standard" symmetry classes here). We identify the nonstandard symmetry classes BDI_{0} (chiral orthogonal class with no zero modes), BDI_{1} (chiral orthogonal class with one zero mode), and CI (antichiral orthogonal class) as well as the standard symmetry class AI (orthogonal class). We numerically analyze the specific spectral quantum signatures of chaos related to the nonstandard symmetries. In the microscopic density of states and in the distribution of the lowest positive energy eigenvalue, we show that the Feingold-Peres model follows the predictions of the Gaussian ensembles of random-matrix theory in the appropriate symmetry class if the corresponding classical dynamics is chaotic. In a crossover to mixed and near-integrable classical dynamics, we show that these signatures disappear or strongly change.

Design of multi-energy Helds coupling testing system of vertical axis wind power system

NASA Astrophysics Data System (ADS)

Chen, Q.; Yang, Z. X.; Li, G. S.; Song, L.; Ma, C.

2016-08-01

The conversion efficiency of wind energy is the focus of researches and concerns as one of the renewable energy. The present methods of enhancing the conversion efficiency are mostly improving the wind rotor structure, optimizing the generator parameters and energy storage controller and so on. Because the conversion process involves in energy conversion of multi-energy fields such as wind energy, mechanical energy and electrical energy, the coupling effect between them will influence the overall conversion efficiency. In this paper, using system integration analysis technology, a testing system based on multi-energy field coupling (MEFC) of vertical axis wind power system is proposed. When the maximum efficiency of wind rotor is satisfied, it can match to the generator function parameters according to the output performance of wind rotor. The voltage controller can transform the unstable electric power to the battery on the basis of optimizing the parameters such as charging times, charging voltage. Through the communication connection and regulation of the upper computer system (UCS), it can make the coupling parameters configure to an optimal state, and it improves the overall conversion efficiency. This method can test the whole wind turbine (WT) performance systematically and evaluate the design parameters effectively. It not only provides a testing method for system structure design and parameter optimization of wind rotor, generator and voltage controller, but also provides a new testing method for the whole performance optimization of vertical axis wind energy conversion system (WECS).

Dealing with chemical reaction pathways and electronic excitations in molecular systems via renormalized and active-space coupled-cluster methods

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

Piecuch, Piotr; Li, Wei; Lutz, Jesse J.

Coupled-cluster (CC) theory has become the de facto standard for high-accuracy molecular calculations, but the widely used CC and equation-of-motion (EOM) CC approaches, such as CCSD(T) and EOMCCSD, have difficulties with capturing stronger electron correlations that characterize multi-reference molecular problems. This presentation demonstrates that many of these difficulties can be addressed by exploiting the completely renormalized (CR) CC and EOMCC approaches, such as CR-CC(2,3), CR-EOMCCSD(T), and CR-EOMCC(2,3), and their local correlation counterparts applicable to systems with hundreds of atoms, and the active-space CC/EOMCC approaches, such as CCSDt and EOMCCSDt, and their extensions to valence systems via the electron-attached and ionizedmore » formalisms.« less

Chimera states in nonlocally coupled phase oscillators with biharmonic interaction

NASA Astrophysics Data System (ADS)

Cheng, Hongyan; Dai, Qionglin; Wu, Nianping; Feng, Yuee; Li, Haihong; Yang, Junzhong

2018-03-01

Chimera states, which consist of coexisting domains of coherent and incoherent parts, have been observed in a variety of systems. Most of previous works on chimera states have taken into account specific form of interaction between oscillators, for example, sinusoidal coupling or diffusive coupling. Here, we investigate chimera dynamics in nonlocally coupled phase oscillators with biharmonic interaction. We find novel chimera states with features such as that oscillators in the same coherent cluster may split into two groups with a phase difference around π/2 and that oscillators in adjacent coherent clusters may have a phase difference close to π/2. The different impacts of the coupling ranges in the first and the second harmonic interactions on chimera dynamics are investigated based on the synchronous dynamics in globally coupled phase oscillators. Our study suggests a new direction in the field of chimera dynamics.

Simultaneous determination of macronutrients, micronutrients and trace elements in mineral fertilizers by inductively coupled plasma optical emission spectrometry

NASA Astrophysics Data System (ADS)

de Oliveira Souza, Sidnei; da Costa, Silvânio Silvério Lopes; Santos, Dayane Melo; dos Santos Pinto, Jéssica; Garcia, Carlos Alexandre Borges; Alves, José do Patrocínio Hora; Araujo, Rennan Geovanny Oliveira

2014-06-01

An analytical method for simultaneous determination of macronutrients (Ca, Mg, Na and P), micronutrients (Cu, Fe, Mn and Zn) and trace elements (Al, As, Cd, Pb and V) in mineral fertilizers was optimized. Two-level full factorial design was applied to evaluate the optimal proportions of reagents used in the sample digestion on hot plate. A Doehlert design for two variables was used to evaluate the operating conditions of the inductively coupled plasma optical emission spectrometer in order to accomplish the simultaneous determination of the analyte concentrations. The limits of quantification (LOQs) ranged from 2.0 mg kg- 1 for Mn to 77.3 mg kg- 1 for P. The accuracy and precision of the proposed method were evaluated by analysis of standard reference materials (SRMs) of Western phosphate rock (NIST 694), Florida phosphate rock (NIST 120C) and Trace elements in multi-nutrient fertilizer (NIST 695), considered to be adequate for simultaneous determination. Twenty-one samples of mineral fertilizers collected in Sergipe State, Brazil, were analyzed. For all samples, the As, Ca, Cd and Pb concentrations were below the LOQ values of the analytical method. For As, Cd and Pb the obtained LOQ values were below the maximum limit allowed by the Brazilian Ministry of Agriculture, Livestock and Food Supply (Ministério da Agricultura, Pecuária e Abastecimento - MAPA). The optimized method presented good accuracy and was effectively applied to quantitative simultaneous determination of the analytes in mineral fertilizers by inductively coupled plasma optical emission spectrometry (ICP OES).

Comparison of coherently coupled multi-cavity and quantum dot embedded single cavity systems.

PubMed

Kocaman, Serdar; Sayan, Gönül Turhan

2016-12-12

Temporal group delays originating from the optical analogue to electromagnetically induced transparency (EIT) are compared in two systems. Similar transmission characteristics are observed between a coherently coupled high-Q multi-cavity array and a single quantum dot (QD) embedded cavity in the weak coupling regime. However, theoretically generated group delay values for the multi-cavity case are around two times higher. Both configurations allow direct scalability for chip-scale optical pulse trapping and coupled-cavity quantum electrodynamics (QED).

Intimate Partner Violence and Alcohol Problems in Interethnic and Intraethnic Couples

ERIC Educational Resources Information Center

Chartier, Karen G.; Caetano, Raul

2012-01-01

Despite the growing number of interethnic marriages in the United States, few studies have examined intimate partner violence (IPV) in interethnic couples. This article examined past-year occurrences of IPV across interethnic and intraethnic couples and tested correlates of IPV specifically in interethnic couples. Data were from a national survey…

Dual frequency parametric excitation of a nonlinear, multi degree of freedom mechanical amplifier with electronically modified topology

NASA Astrophysics Data System (ADS)

Dolev, A.; Bucher, I.

2018-04-01

Mechanical or electromechanical amplifiers can exploit the high-Q and low noise features of mechanical resonance, in particular when parametric excitation is employed. Multi-frequency parametric excitation introduces tunability and is able to project weak input signals on a selected resonance. The present paper addresses multi degree of freedom mechanical amplifiers or resonators whose analysis and features require treatment of the spatial as well as temporal behavior. In some cases, virtual electronic coupling can alter the given topology of the resonator to better amplify specific inputs. An analytical development is followed by a numerical and experimental sensitivity and performance verifications, illustrating the advantages and disadvantages of such topologies.

Enhancing Performance and Bit Rates in a Brain-Computer Interface System With Phase-to-Amplitude Cross-Frequency Coupling: Evidences From Traditional c-VEP, Fast c-VEP, and SSVEP Designs.

PubMed

Dimitriadis, Stavros I; Marimpis, Avraam D

2018-01-01

A brain-computer interface (BCI) is a channel of communication that transforms brain activity into specific commands for manipulating a personal computer or other home or electrical devices. In other words, a BCI is an alternative way of interacting with the environment by using brain activity instead of muscles and nerves. For that reason, BCI systems are of high clinical value for targeted populations suffering from neurological disorders. In this paper, we present a new processing approach in three publicly available BCI data sets: (a) a well-known multi-class ( N = 6) coded-modulated Visual Evoked potential (c-VEP)-based BCI system for able-bodied and disabled subjects; (b) a multi-class ( N = 32) c-VEP with slow and fast stimulus representation; and (c) a steady-state Visual Evoked potential (SSVEP) multi-class ( N = 5) flickering BCI system. Estimating cross-frequency coupling (CFC) and namely δ-θ [δ: (0.5-4 Hz), θ: (4-8 Hz)] phase-to-amplitude coupling (PAC) within sensor and across experimental time, we succeeded in achieving high classification accuracy and Information Transfer Rates (ITR) in the three data sets. Our approach outperformed the originally presented ITR on the three data sets. The bit rates obtained for both the disabled and able-bodied subjects reached the fastest reported level of 324 bits/min with the PAC estimator. Additionally, our approach outperformed alternative signal features such as the relative power (29.73 bits/min) and raw time series analysis (24.93 bits/min) and also the original reported bit rates of 10-25 bits/min . In the second data set, we succeeded in achieving an average ITR of 124.40 ± 11.68 for the slow 60 Hz and an average ITR of 233.99 ± 15.75 for the fast 120 Hz. In the third data set, we succeeded in achieving an average ITR of 106.44 ± 8.94. Current methodology outperforms any previous methodologies applied to each of the three free available BCI datasets.

Report Viewgraphs for IC project: Fully-coupled climate simulations with an eddy-permitting ocean component

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

Veneziani, Carmela

Two sets of simulations were performed within this allocation: 1) a 12-year fully-coupled experiment in preindustrial conditions, using the CICE4 version of the sea-ice model; 2) a set of multi-decadal ocean-ice-only experiments, forced with CORE-I atmospheric fields and using the CICE5 version of the sea-ice model. Results from simulation 1) are presented in Figures 1-3, and specific results from a simulation in 2) with tracer releases are presented in Figure 4.

An adaptive transmission protocol for managing dynamic shared states in collaborative surgical simulation.

PubMed

Qin, J; Choi, K S; Ho, Simon S M; Heng, P A

2008-01-01

A force prediction algorithm is proposed to facilitate virtual-reality (VR) based collaborative surgical simulation by reducing the effect of network latencies. State regeneration is used to correct the estimated prediction. This algorithm is incorporated into an adaptive transmission protocol in which auxiliary features such as view synchronization and coupling control are equipped to ensure the system consistency. We implemented this protocol using multi-threaded technique on a cluster-based network architecture.

Polaron dynamics with a multitude of Davydov D{sub 2} trial states

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

Zhou, Nengji; Department of Physics, Hangzhou Normal University, Hangzhou 310046; Huang, Zhongkai

2015-07-07

We propose an extension to the Davydov D{sub 2} Ansatz in the dynamics study of the Holstein molecular crystal model with diagonal and off-diagonal exciton-phonon coupling using the Dirac-Frenkel time-dependent variational principle. The new trial state by the name of the “multi-D{sub 2} Ansatz” is a linear combination of Davydov D{sub 2} trial states, and its validity is carefully examined by quantifying how faithfully it follows the Schrödinger equation. Considerable improvements in accuracy have been demonstrated in comparison with the usual Davydov trial states, i.e., the single D{sub 1} and D{sub 2} Ansätze. With an increase in the number ofmore » the Davydov D{sub 2} trial states in the multi-D{sub 2} Ansatz, deviation from the exact Schrödinger dynamics is gradually diminished, leading to a numerically exact solution to the Schrödinger equation.« less

Modeling of convection phenomena in Bridgman-Stockbarger crystal growth

NASA Technical Reports Server (NTRS)

Carlson, F. M.; Eraslan, A. H.; Sheu, J. Z.

1985-01-01

Thermal convection phenomena in a vertically oriented Bridgman-Stockbarger apparatus were modeled by computer simulations for different gravity conditions, ranging from earth conditions to extremely low gravity, approximate space conditions. The modeling results were obtained by the application of a state-of-the art, transient, multi-dimensional, completely densimetrically coupled, discrete-element computational model which was specifically developed for the simulation of flow, temperature, and species concentration conditions in two-phase (solid-liquid) systems. The computational model was applied to the simulation of the flow and the thermal conditions associated with the convection phenomena in a modified Germanium-Silicon charge enclosed in a stationary fused-silica ampoule. The results clearly indicated that the gravitational field strength influences the characteristics of the coherent vortical flow patterns, interface shape and position, maximum melt velocity, and interfacial normal temperature gradient.

Integrated photonics for fiber optic based temperature sensing

NASA Astrophysics Data System (ADS)

Evenblij, R. S.; van Leest, T.; Haverdings, M. B.

2017-09-01

One of the promising space applications areas for fibre sensing is high reliable thermal mapping of metrology structures for effects as thermal deformation, focal plane distortion, etc. Subsequently, multi-point temperature sensing capability for payload panels and instrumentation instead of, or in addition to conventional thermo-couple technology will drastically reduce electrical wiring and sensor materials to minimize weight and costs. Current fiber sensing technologies based on solid state ASPIC (Application Specific Photonic Integrated Circuits) technology, allow significant miniaturization of instrumentation and improved reliability. These imperative aspects make the technology candidate for applications in harsh environments such as space. One of the major aspects in order to mature ASPIC technology for space is assessment on radiation hardness. This paper describes the results of radiation hardness experiments on ASPIC including typical multipoint temperature sensing and thermal mapping capabilities.

Research on Multi - Person Parallel Modeling Method Based on Integrated Model Persistent Storage

NASA Astrophysics Data System (ADS)

Qu, MingCheng; Wu, XiangHu; Tao, YongChao; Liu, Ying

2018-03-01

This paper mainly studies the multi-person parallel modeling method based on the integrated model persistence storage. The integrated model refers to a set of MDDT modeling graphics system, which can carry out multi-angle, multi-level and multi-stage description of aerospace general embedded software. Persistent storage refers to converting the data model in memory into a storage model and converting the storage model into a data model in memory, where the data model refers to the object model and the storage model is a binary stream. And multi-person parallel modeling refers to the need for multi-person collaboration, the role of separation, and even real-time remote synchronization modeling.

Localization control of few-photon states in parity-symmetric ‘photonic molecules’ under balanced pumping

NASA Astrophysics Data System (ADS)

Bentley, C. D. B.; Celestino, A.; Yacomotti, A. M.; El-Ganainy, R.; Eisfeld, A.

2018-06-01

We theoretically investigate the problem of localization control of few-photon states in driven-dissipative parity-symmetric photonic molecules. Photonic molecules are multi-cavity photonic systems. We show that a quantum feedback loop can utilize the information of the spontaneously-emitted photons from each cavity to induce asymmetric photon population in the cavities, while maintaining a balanced pump that respects parity symmetry. To better understand the system’s behavior, we characterize the degree of asymmetry as a function of the coupling between the two optical cavities. Contrary to intuitive expectations, we find that in some regimes the coupling can enhance the population asymmetry. We also show that these results are robust against experimental imperfections and limitations such as detection efficiency.

Self-balanced modulation and magnetic rebalancing method for parallel multilevel inverters

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

Li, Hui; Shi, Yanjun

A self-balanced modulation method and a closed-loop magnetic flux rebalancing control method for parallel multilevel inverters. The combination of the two methods provides for balancing of the magnetic flux of the inter-cell transformers (ICTs) of the parallel multilevel inverters without deteriorating the quality of the output voltage. In various embodiments a parallel multi-level inverter modulator is provide including a multi-channel comparator to generate a multiplexed digitized ideal waveform for a parallel multi-level inverter and a finite state machine (FSM) module coupled to the parallel multi-channel comparator, the FSM module to receive the multiplexed digitized ideal waveform and to generate amore » pulse width modulated gate-drive signal for each switching device of the parallel multi-level inverter. The system and method provides for optimization of the output voltage spectrum without influence the magnetic balancing.« less

The Madden-Julian Oscillation in the NCAR Community Earth System Model Coupled Data Assimilation System

NASA Astrophysics Data System (ADS)

Chatterjee, A.; Anderson, J. L.; Moncrieff, M.; Collins, N.; Danabasoglu, G.; Hoar, T.; Karspeck, A. R.; Neale, R. B.; Raeder, K.; Tribbia, J. J.

2014-12-01

We present a quantitative evaluation of the simulated MJO in analyses produced with a coupled data assimilation (CDA) framework developed at the National Center for Atmosphere Research. This system is based on the Community Earth System Model (CESM; previously known as the Community Climate System Model -CCSM) interfaced to a community facility for ensemble data assimilation (Data Assimilation Research Testbed - DART). The system (multi-component CDA) assimilates data into each of the respective ocean/atmosphere/land model components during the assimilation step followed by an exchange of information between the model components during the forecast step. Note that this is an advancement over many existing prototypes of coupled data assimilation systems, which typically assimilate observations only in one of the model components (i.e., single-component CDA). The more realistic treatment of air-sea interactions and improvements to the model mean state in the multi-component CDA recover many aspects of MJO representation, from its space-time structure and propagation (see Figure 1) to the governing relationships between precipitation and sea surface temperature on intra-seasonal scales. Standard qualitative and process-based diagnostics identified by the MJO Task Force (currently under the auspices of the Working Group on Numerical Experimentation) have been used to detect the MJO signals across a suite of coupled model experiments involving both multi-component and single-component DA experiments as well as a free run of the coupled CESM model (i.e., CMIP5 style without data assimilation). Short predictability experiments during the boreal winter are used to demonstrate that the decay rates of the MJO convective anomalies are slower in the multi-component CDA system, which allows it to retain the MJO dynamics for a longer period. We anticipate that the knowledge gained through this study will enhance our understanding of the MJO feedback mechanisms across the air-sea interface, especially regarding ocean impacts on the MJO as well as highlight the capability of coupled data assimilation systems for related tropical intraseasonal variability predictions.

Quasiclassical theory of disordered multi-channel Majorana quantum wires

NASA Astrophysics Data System (ADS)

Neven, Patrick; Bagrets, Dmitry; Altland, Alexander

2013-05-01

Multi-channel spin-orbit quantum wires, when subjected to a magnetic field and proximity coupled to an s-wave superconductor, may support Majorana states. We study what happens to these systems in the presence of disorder. Inspired by the widely established theoretical methods of mesoscopic superconductivity, we develop á la Eilenberger a quasiclassical approach to topological nanowires valid in the limit of strong spin-orbit coupling. We find that the ‘Majorana number’ {\\cal M} , distinguishing between the state with Majorana fermions (symmetry class B) and no Majorana fermions (class D), is given by the product of two Pfaffians of gapped quasiclassical Green's functions fixed by the right and left terminals connected to the wire. A numerical solution of the Eilenberger equations reveals that the class D disordered quantum wires are prone to the formation of the zero-energy anomaly (class D impurity spectral peak) in the local density of states that shares the key features of the Majorana peak. In this way, we confirm the robustness of our previous conclusions (Bagrets and Altland 2012 Phys. Rev. Lett. 109 227005) on a more restrictive system setup. Generally speaking, we find that the quasiclassical approach provides a highly efficient means to address disordered class D superconductors both in the presence and in the absence of topological structures.

Enhanced Imaging of Specific Cell-Surface Glycosylation Based on Multi-FRET.

PubMed

Yuan, Baoyin; Chen, Yuanyuan; Sun, Yuqiong; Guo, Qiuping; Huang, Jin; Liu, Jianbo; Meng, Xiangxian; Yang, Xiaohai; Wen, Xiaohong; Li, Zenghui; Li, Lie; Wang, Kemin

2018-05-15

Cell-surface glycosylation contains abundant biological information that reflects cell physiological state, and it is of great value to image cell-surface glycosylation to elucidate its functions. Here we present a hybridization chain reaction (HCR)-based multifluorescence resonance energy transfer (multi-FRET) method for specific imaging of cell-surface glycosylation. By installing donors through metabolic glycan labeling and acceptors through aptamer-tethered nanoassemblies on the same glycoconjugate, intramolecular multi-FRET occurs due to near donor-acceptor distance. Benefiting from amplified effect and spatial flexibility of the HCR nanoassemblies, enhanced multi-FRET imaging of specific cell-surface glycosylation can be obtained. With this HCR-based multi-FRET method, we achieved obvious contrast in imaging of protein-specific GalNAcylation on 7211 cell surfaces. In addition, we demonstrated the general applicability of this method by visualizing the protein-specific sialylation on CEM cell surfaces. Furthermore, the expression changes of CEM cell-surface protein-specific sialylation under drug treatment was accurately monitored. This developed imaging method may provide a powerful tool in researching glycosylation functions, discovering biomarkers, and screening drugs.

Ultrafast photodissociation dynamics of 1,4-diiodobenzene

NASA Astrophysics Data System (ADS)

Stankus, Brian; Zotev, Nikola; Rogers, David M.; Gao, Yan; Odate, Asami; Kirrander, Adam; Weber, Peter M.

2018-05-01

The photodissociation dynamics of 1,4-diiodobenzene is investigated using ultrafast time-resolved photoelectron spectroscopy. Following excitation by laser pulses at 271 nm, the excited-state dynamics is probed by resonance-enhanced multiphoton ionization with 405 nm probe pulses. A progression of Rydberg states, which come into resonance sequentially, provide a fingerprint of the dissociation dynamics of the molecule. The initial excitation decays with a lifetime of 33 ± 4 fs, in good agreement with a previous study. The spectrum is interpreted by reference to ab initio calculations at the CASPT2(18,14) level, including spin-orbit coupling. We propose that both the 5B1 and 6B1 states are excited initially, and based on the calculations, we identify diabatic spin-orbit coupled states corresponding to the main dissociation pathways.

Multi-state Comparison of Attractants for Monitoring Drosophila suzukii (Diptera: Drosophilidae) in Blueberries and Caneberries

USDA-ARS?s Scientific Manuscript database

Drosophila suzukii, also referred to as the spotted wing drosophila, has recently and dramatically expanded its global range with significant consequences for its primary host crops: blueberries, blackberries, raspberries, cherries, and strawberries. D. suzukii populations can increase quickly, and ...

Towards improved capability and confidence in coupled atmospheric and wildland fire modeling

NASA Astrophysics Data System (ADS)

Sauer, Jeremy A.

This dissertation work is aimed at improving the capability and confidence in a modernized and improved version of Los Alamos National Laboratory's coupled atmospheric and wild- land fire dynamics model, Higrad-Firetec. Higrad is the hydrodynamics component of this large eddy simulation model that solves the three dimensional, fully compressible Navier-Stokes equations, incorporating a dynamic eddy viscosity formulation through a two-scale turbulence closure scheme. Firetec is the vegetation, drag forcing, and combustion physics portion that is integrated with Higrad. The modern version of Higrad-Firetec incorporates multiple numerical methodologies and high performance computing aspects which combine to yield a unique tool capable of augmenting theoretical and observational investigations in order to better understand the multi-scale, multi-phase, and multi-physics, phenomena involved in coupled atmospheric and environmental dynamics. More specifically, the current work includes extended functionality and validation efforts targeting component processes in coupled atmospheric and wildland fire scenarios. Since observational data of sufficient quality and resolution to validate the fully coupled atmosphere-wildfire scenario simply does not exist, we instead seek to validate components of the full prohibitively convoluted process. This manuscript provides first, an introduction and background into the application space of Higrad-Firetec. Second we document the model formulation, solution procedure, and a simple scalar transport verification exercise. Third, we perform a validate model results against observational data for time averaged flow field metrics in and above four idealized forest canopies. Fourth, we carry out a validation effort for the non-buoyant jet in a crossflow scenario (to which an analogy can be made for atmosphere-wildfire interactions) comparing model results to laboratory data of both steady-in-time and unsteady-in-time metrics. Finally, an extension of model multi-phase physics is implemented, allowing for the representation of multiple collocated fuels as separately evolving constituents leading to differences resulting rate of spread and total burned area. In combination these efforts demonstrate improved capability, increased validation of component functionality, and unique applicability the Higrad-Firetec modeling framework. As a result this work provides a substantially more robust foundation for future new, more widely acceptable investigations into the complexities of coupled atmospheric and wildland fire behavior.

UFO-a multi-analyser option for IN12

NASA Astrophysics Data System (ADS)

Schmidt, Wolfgang; Rheinstädter, Maikel C.; Raymond, Stephane; Ohl, Michael

2004-07-01

The IN12 instrument is operated by FZ Jülich in collaboration with CEA Grenoble as a CRG-B instrument at the Institut Laue Langevin in Grenoble. As a three-axis spectrometer for cold neutrons it is dedicated for high-resolution studies of low-energy excitations. In the past years the instrument has been continuously improved and it has demonstrated its excellent performance for neutron scattering research. To meet further challenges as a state-of-the-art instrument in the next funding period we will propose to upgrade IN12 with a multi-analyser option similar to planned or existing RITA-type instruments. IN12 will then be optionally equipped with an array of individual analyser blades which can be positioned separately in order to map the scattered beam on a user-chosen path in (Q,ω)-space. We refer to this set-up as IN12-UFO (universal focusing option). Both, the feasibility and the scientific case are currently being studied. On the conference we will show details of the planned instrumental set-up and demonstrate its flexibility and multiplex advantages for specific physical applications.

An integrated approach to patient-specific predictive modeling for single ventricle heart palliation.

PubMed

Corsini, Chiara; Baker, Catriona; Kung, Ethan; Schievano, Silvia; Arbia, Gregory; Baretta, Alessia; Biglino, Giovanni; Migliavacca, Francesco; Dubini, Gabriele; Pennati, Giancarlo; Marsden, Alison; Vignon-Clementel, Irene; Taylor, Andrew; Hsia, Tain-Yen; Dorfman, Adam

2014-01-01

In patients with congenital heart disease and a single ventricle (SV), ventricular support of the circulation is inadequate, and staged palliative surgery (usually 3 stages) is needed for treatment. In the various palliative surgical stages individual differences in the circulation are important and patient-specific surgical planning is ideal. In this study, an integrated approach between clinicians and engineers has been developed, based on patient-specific multi-scale models, and is here applied to predict stage 2 surgical outcomes. This approach involves four distinct steps: (1) collection of pre-operative clinical data from a patient presenting for SV palliation, (2) construction of the pre-operative model, (3) creation of feasible virtual surgical options which couple a three-dimensional model of the surgical anatomy with a lumped parameter model (LPM) of the remainder of the circulation and (4) performance of post-operative simulations to aid clinical decision making. The pre-operative model is described, agreeing well with clinical flow tracings and mean pressures. Two surgical options (bi-directional Glenn and hemi-Fontan operations) are virtually performed and coupled to the pre-operative LPM, with the hemodynamics of both options reported. Results are validated against postoperative clinical data. Ultimately, this work represents the first patient-specific predictive modeling of stage 2 palliation using virtual surgery and closed-loop multi-scale modeling.

Combining symmetry collective states with coupled-cluster theory: Lessons from the Agassi model Hamiltonian

NASA Astrophysics Data System (ADS)

Hermes, Matthew R.; Dukelsky, Jorge; Scuseria, Gustavo E.

2017-06-01

The failures of single-reference coupled-cluster theory for strongly correlated many-body systems is flagged at the mean-field level by the spontaneous breaking of one or more physical symmetries of the Hamiltonian. Restoring the symmetry of the mean-field determinant by projection reveals that coupled-cluster theory fails because it factorizes high-order excitation amplitudes incorrectly. However, symmetry-projected mean-field wave functions do not account sufficiently for dynamic (or weak) correlation. Here we pursue a merger of symmetry projection and coupled-cluster theory, following previous work along these lines that utilized the simple Lipkin model system as a test bed [J. Chem. Phys. 146, 054110 (2017), 10.1063/1.4974989]. We generalize the concept of a symmetry-projected mean-field wave function to the concept of a symmetry projected state, in which the factorization of high-order excitation amplitudes in terms of low-order ones is guided by symmetry projection and is not exponential, and combine them with coupled-cluster theory in order to model the ground state of the Agassi Hamiltonian. This model has two separate channels of correlation and two separate physical symmetries which are broken under strong correlation. We show how the combination of symmetry collective states and coupled-cluster theory is effective in obtaining correlation energies and order parameters of the Agassi model throughout its phase diagram.

Modular System for Shelves and Coasts (MOSSCO v1.0) - a flexible and multi-component framework for coupled coastal ocean ecosystem modelling

NASA Astrophysics Data System (ADS)

Lemmen, Carsten; Hofmeister, Richard; Klingbeil, Knut; Hassan Nasermoaddeli, M.; Kerimoglu, Onur; Burchard, Hans; Kösters, Frank; Wirtz, Kai W.

2018-03-01

Shelf and coastal sea processes extend from the atmosphere through the water column and into the seabed. These processes reflect intimate interactions between physical, chemical, and biological states on multiple scales. As a consequence, coastal system modelling requires a high and flexible degree of process and domain integration; this has so far hardly been achieved by current model systems. The lack of modularity and flexibility in integrated models hinders the exchange of data and model components and has historically imposed the supremacy of specific physical driver models. We present the Modular System for Shelves and Coasts (MOSSCO; http://www.mossco.de), a novel domain and process coupling system tailored but not limited to the coupling challenges of and applications in the coastal ocean. MOSSCO builds on the Earth System Modeling Framework (ESMF) and on the Framework for Aquatic Biogeochemical Models (FABM). It goes beyond existing technologies by creating a unique level of modularity in both domain and process coupling, including a clear separation of component and basic model interfaces, flexible scheduling of several tens of models, and facilitation of iterative development at the lab and the station and on the coastal ocean scale. MOSSCO is rich in metadata and its concepts are also applicable outside the coastal domain. For coastal modelling, it contains dozens of example coupling configurations and tested set-ups for coupled applications. Thus, MOSSCO addresses the technology needs of a growing marine coastal Earth system community that encompasses very different disciplines, numerical tools, and research questions.

AEROELASTIC SIMULATION TOOL FOR INFLATABLE BALLUTE AEROCAPTURE

NASA Technical Reports Server (NTRS)

Liever, P. A.; Sheta, E. F.; Habchi, S. D.

2006-01-01

A multidisciplinary analysis tool is under development for predicting the impact of aeroelastic effects on the functionality of inflatable ballute aeroassist vehicles in both the continuum and rarefied flow regimes. High-fidelity modules for continuum and rarefied aerodynamics, structural dynamics, heat transfer, and computational grid deformation are coupled in an integrated multi-physics, multi-disciplinary computing environment. This flexible and extensible approach allows the integration of state-of-the-art, stand-alone NASA and industry leading continuum and rarefied flow solvers and structural analysis codes into a computing environment in which the modules can run concurrently with synchronized data transfer. Coupled fluid-structure continuum flow demonstrations were conducted on a clamped ballute configuration. The feasibility of implementing a DSMC flow solver in the simulation framework was demonstrated, and loosely coupled rarefied flow aeroelastic demonstrations were performed. A NASA and industry technology survey identified CFD, DSMC and structural analysis codes capable of modeling non-linear shape and material response of thin-film inflated aeroshells. The simulation technology will find direct and immediate applications with NASA and industry in ongoing aerocapture technology development programs.

On the strong and selective isotope effect in the UV excitation of N2 with implications toward the nebula and Martian atmosphere.

PubMed

Muskatel, B H; Remacle, F; Thiemens, Mark H; Levine, R D

2011-04-12

Isotopic effects associated with molecular absorption are discussed with reference to natural phenomena including early solar system processes, Titan and terrestrial atmospheric chemistry, and Martian atmospheric evolution. Quantification of the physicochemical aspects of the excitation and dissociation processes may lead to enhanced understanding of these environments. Here we examine a physical basis for an additional isotope effect during photolysis of molecular nitrogen due to the coupling of valence and Rydberg excited states. The origin of this isotope effect is shown to be the coupling of diabatic electronic states of different bonding nature that occurs after the excitation of these states. This coupling is characteristic of energy regimes where two or more excited states are nearly crossing or osculating. A signature of the resultant isotope effect is a window of rapid variation in the otherwise smooth distribution of oscillator strengths vs. frequency. The reference for the discussion is the numerical solution of the time dependent Schrödinger equation for both the electronic and nuclear modes with the light field included as part of the Hamiltonian. Pumping is to all extreme UV dipole-allowed, valence and Rydberg, excited states of N(2). The computed absorption spectra are convoluted with the solar spectrum to demonstrate the importance of including this isotope effect in planetary, interstellar molecular cloud, and nebular photochemical models. It is suggested that accidental resonance with strong discrete lines in the solar spectrum such as the CIII line at 97.703 nm can also have a marked effect.

Spectroscopy and heats of formation of CXI (X = Br, Cl, F) iodocarbenes: quantum chemical characterisation of the ?, ? and ? states

NASA Astrophysics Data System (ADS)

Bacskay, George B.

2015-07-01

The equilibrium energies of the iodocarbenes CXI (X = Br, Cl, F) in their ?, ? and ? states and their atomisation and dissociation energies in the complete basis limit were determined by extrapolating valence correlated (R/U)CCSD(T) and Davidson corrected multi-reference configuration interaction (MRCI) energies calculated with the aug-cc-pVxZ (x = T,Q,5) basis sets and the ECP28MDF pseudopotential of iodine plus corrections for core and core-valence correlation, scalar relativity, spin-orbit coupling and zero-point energies. Spin-orbit energies were computed in a large basis of configurations chosen so as to accurately describe dissociation to the 3P and 2P states of C and of the halogens X and I, respectively. The computed singlet-triplet splittings are 13.6, 14.4 and 27.3 kcal mol-1 for X = Br, Cl and F, respectively. The enthalpies of formation at 0 K are predicted to be 97.4, 82.6 and 38.1 kcal mol-1 with estimated errors of ±1.0 kcal mol-1. The ? excitation energies (T00) in CBrI and CClI are calculated to be 41.1 and 41.7 kcal mol-1, respectively. The Renner-Teller intersections in both molecules are predicted to be substantially higher than the dissociation barriers on the ? surfaces. By contrast, in CFI the ? state is found to be unbound with respect to dissociation.

Summary of comparison and analysis of results from exercises 1 and 2 of the OECD PBMR coupled neutronics/thermal hydraulics transient benchmark

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

Mkhabela, P.; Han, J.; Tyobeka, B.

2006-07-01

The Nuclear Energy Agency (NEA) of the Organization for Economic Cooperation and Development (OECD) has accepted, through the Nuclear Science Committee (NSC), the inclusion of the Pebble-Bed Modular Reactor 400 MW design (PBMR-400) coupled neutronics/thermal hydraulics transient benchmark problem as part of their official activities. The scope of the benchmark is to establish a well-defined problem, based on a common given library of cross sections, to compare methods and tools in core simulation and thermal hydraulics analysis with a specific focus on transient events through a set of multi-dimensional computational test problems. The benchmark includes three steady state exercises andmore » six transient exercises. This paper describes the first two steady state exercises, their objectives and the international participation in terms of organization, country and computer code utilized. This description is followed by a comparison and analysis of the participants' results submitted for these two exercises. The comparison of results from different codes allows for an assessment of the sensitivity of a result to the method employed and can thus help to focus the development efforts on the most critical areas. The two first exercises also allow for removing of user-related modeling errors and prepare core neutronics and thermal-hydraulics models of the different codes for the rest of the exercises in the benchmark. (authors)« less

Unveiling the excited state energy transfer pathways in peridinin-chlorophyll a-protein by ultrafast multi-pulse transient absorption spectroscopy.

PubMed

Redeckas, Kipras; Voiciuk, Vladislava; Zigmantas, Donatas; Hiller, Roger G; Vengris, Mikas

2017-04-01

Time-resolved multi-pulse methods were applied to investigate the excited state dynamics, the interstate couplings, and the excited state energy transfer pathways between the light-harvesting pigments in peridinin-chlorophyll a-protein (PCP). The utilized pump-dump-probe techniques are based on perturbation of the regular PCP energy transfer pathway. The PCP complexes were initially excited with an ultrashort pulse, resonant to the S 0 →S 2 transition of the carotenoid peridinin. A portion of the peridinin-based emissive intramolecular charge transfer (ICT) state was then depopulated by applying an ultrashort NIR pulse that perturbed the interaction between S 1 and ICT states and the energy flow from the carotenoids to the chlorophylls. The presented data indicate that the peridinin S 1 and ICT states are spectrally distinct and coexist in an excited state equilibrium in the PCP complex. Moreover, numeric analysis of the experimental data asserts ICT→Chl-a as the main energy transfer pathway in the photoexcited PCP systems. Copyright © 2017 Elsevier B.V. All rights reserved.

Multi-layer multi-configuration time-dependent Hartree (ML-MCTDH) approach to the correlated exciton-vibrational dynamics in the FMO complex

NASA Astrophysics Data System (ADS)

Schulze, Jan; Shibl, Mohamed F.; Al-Marri, Mohammed J.; Kühn, Oliver

2016-05-01

The coupled quantum dynamics of excitonic and vibrational degrees of freedom is investigated for high-dimensional models of the Fenna-Matthews-Olson complex. This includes a seven- and an eight-site model with 518 and 592 harmonic vibrational modes, respectively. The coupling between local electronic transitions and vibrations is described within the Huang-Rhys model using parameters that are obtained by discretization of an experimental spectral density. Different pathways of excitation energy flow are analyzed in terms of the reduced one-exciton density matrix, focussing on the role of vibrational and vibronic excitations. Distinct features due to both competing time scales of vibrational and exciton motion and vibronically assisted transfer are observed. The question of the effect of initial state preparation is addressed by comparing the case of an instantaneous Franck-Condon excitation at a single site with that of a laser field excitation.

Developing a compact multiple laser diode combiner with a single fiber stub output for handheld IoT devices

NASA Astrophysics Data System (ADS)

Lee, Minseok; June, Seunghyeok; Kim, Sehwan

2018-01-01

Many biomedical applications require an efficient combination and localization of multiple discrete light sources ( e.g., fluorescence and absorbance imaging). We present a compact 6 channel combiner that couples the output of independent solid-state light sources into a single 400-μm-diameter fiber stub for handheld Internet of Things (IoT) devices. We demonstrate average coupling efficiencies > 80% for each of the 6 laser diodes installed into the prototype. The design supports the use of continuous wave and intensity-modulated laser diodes. This fiber-stub-type beam combiner could be used to construct custom multi-wavelength sources for tissue oximeters, microscopes and molecular imaging technologies. In order to validate its suitability, we applied the developed fiber-stub-type beam combiner to a multi-wavelength light source for a handheld IoT device and demonstrated its feasibility for smart healthcare through a tumor-mimicking silicon phantom.

Photophysics of phenol and pentafluorophenol: The role of nonadiabaticity in the optical transition to the lowest bright 1ππ* state

NASA Astrophysics Data System (ADS)

Rajak, Karunamoy; Ghosh, Arpita; Mahapatra, S.

2018-02-01

We report multimode vibronic coupling of the energetically low-lying electronic states of phenol and pentafluorophenol in this article. First principles nuclear dynamics calculations are carried out to elucidate the optical absorption spectrum of both of the molecules. This is motivated by the recent experimental measurements [S. Karmakar et al., J. Chem. Phys. 142, 184303 (2015)] on these systems. Diabatic vibronic coupling models are developed with the aid of adiabatic electronic energies calculated ab initio by the equation of motion coupled cluster quantum chemistry method. A nuclear dynamics study on the constructed electronic states is carried out by both the time-independent and time-dependent quantum mechanical methods. It is found that the nature of low-energy πσ* transition changes, and in pentafluorophenol the energy of the first two 1πσ* states, is lowered by about half an eV (vertically, relative to those in phenol), and they become energetically close to the optically bright first excited 1ππ* (S1) state. This results in strong vibronic coupling and multiple multi-state conical intersections among the ππ* and πσ* electronic states of pentafluorophenol. The impact of associated nonadiabatic effects on the vibronic structure and dynamics of the 1ππ* state is examined at length. The structured vibronic band of phenol becomes structureless in pentafluorophenol. The theoretical results are found to be in good accord with the experimental finding at both high energy resolution and low energy resolution.

Effect of stacking sequence on the coefficients of mutual influence of composite laminates

NASA Astrophysics Data System (ADS)

Dupir (Hudișteanu, I.; Țăranu, N.; Axinte, A.

2016-11-01

Fiber reinforced polymeric (FRP) composites are nowadays widely used in engineering applications due to their outstanding features, such as high specific strength and specific stiffness as well as good corrosion resistance. A major advantage of fibrous polymeric composites is that their anisotropy can be controlled through suitable choice of the influencing parameters. The unidirectional fiber reinforced composites provide much higher longitudinal mechanical properties compared to the transverse ones. Therefore, composite laminates are formed by stacking two or more laminas, with different fiber orientations, as to respond to complex states of stresses. These laminates experience the effect of axial-shear coupling, which is caused by applying normal or shear stresses, implying shear or normal strains, respectively. The normal-shear coupling is expressed by the coefficients of mutual influence. They are engineering constants of primary interest for composite laminates, since the mismatch of the material properties between adjacent layers can produce interlaminar stresses and/or plies delamination. The paper presents the variation of the in-plane and flexural coefficients of mutual influence for three types of multi-layered composites, with different stacking sequences. The results are obtained using the Classical Lamination Theory (CLT) and are illustrated graphically in terms of fiber orientations, for asymmetric, antisymmetric and symmetric laminates. Conclusions are formulated on the variation of these coefficients, caused by the stacking sequence.

Coupled Retrieval of Aerosol Properties and Surface Reflection Using the Airborne Multi-angle SpectroPolarimetric Imager (AirMSPI)

NASA Astrophysics Data System (ADS)

Xu, F.; van Harten, G.; Kalashnikova, O. V.; Diner, D. J.; Seidel, F. C.; Garay, M. J.; Dubovik, O.

2016-12-01

The Airborne Multi-angle SpectroPolarimetric Imager (AirMSPI) [1] has been flying aboard the NASA ER-2 high altitude aircraft since October 2010. In step-and-stare operation mode, AirMSPI acquires radiance and polarization data at 355, 380, 445, 470*, 555, 660*, 865*, and 935 nm (* denotes polarimetric bands). The imaged area covers about 10 km by 10 km and is observed from 9 view angles between ±67° off of nadir. We have developed an efficient and flexible code that uses the information content of AirMSPI data for a coupled retrieval of aerosol properties and surface reflection. The retrieval was built based on the multi-pixel optimization concept [2], with the use of a hybrid radiative transfer model [3] that combines the Markov Chain [4] and adding/doubling methods [5]. The convergence and robustness of our algorithm is ensured by applying constraints on (a) the spectral variation of the Bidirectional Polarization Distribution Function (BPDF) and angular shape of the Bidirectional Reflectance Distribution Function (BRDF); (b) the spectral variation of aerosol optical properties; and (c) the spatial variation of aerosol parameters across neighboring image pixels. Our retrieval approach has been tested using over 20 AirMSPI datasets having low to moderately high aerosol loadings ( 0.02550-nm< 0.45) and acquired during several field campaigns. Results are compared with AERONET aerosol reference data. We also explore the benefits of AirMSPI's ultraviolet and polarimetric bands as well as the use of multiple view angles. References[1]. D. J. Diner, et al. Atmos. Meas. Tech. 6, 1717 (2013). [2]. O. Dubovik et al. Atmos. Meas. Tech. 4, 975 (2011). [3]. F. Xu et al. Atmos. Meas. Tech. 9, 2877 (2016). [4]. F. Xu et al. Opt. Lett. 36, 2083 (2011). [5]. J. E. Hansen and L.D. Travis. Space Sci. Rev. 16, 527 (1974).

Non-invasive NMR stratigraphy of a multi-layered artefact: an ancient detached mural painting.

PubMed

Di Tullio, Valeria; Capitani, Donatella; Presciutti, Federica; Gentile, Gennaro; Brunetti, Brunetto Giovanni; Proietti, Noemi

2013-10-01

NMR stratigraphy was used to investigate in situ, non-destructively and non-invasively, the stratigraphy of hydrogen-rich layers of an ancient Nubian detached mural painting. Because of the detachment procedure, a complex multi-layered artefact was obtained, where, besides layers of the original mural painting, also the materials used during the procedure all became constitutive parts of the artefact. NMR measurements in situ enabled monitoring of the state of conservation of the artefact and planning of minimum representative sampling to validate results obtained in situ by solid-state NMR analysis of the samples. This analysis enabled chemical characterization of all organic materials. Use of reference compounds and prepared specimens assisted data interpretation.

Predictor-Based Model Reference Adaptive Control

NASA Technical Reports Server (NTRS)

Lavretsky, Eugene; Gadient, Ross; Gregory, Irene M.

2009-01-01

This paper is devoted to robust, Predictor-based Model Reference Adaptive Control (PMRAC) design. The proposed adaptive system is compared with the now-classical Model Reference Adaptive Control (MRAC) architecture. Simulation examples are presented. Numerical evidence indicates that the proposed PMRAC tracking architecture has better than MRAC transient characteristics. In this paper, we presented a state-predictor based direct adaptive tracking design methodology for multi-input dynamical systems, with partially known dynamics. Efficiency of the design was demonstrated using short period dynamics of an aircraft. Formal proof of the reported PMRAC benefits constitute future research and will be reported elsewhere.

Coupled multi-disciplinary simulation of composite engine structures in propulsion environment

NASA Technical Reports Server (NTRS)

Chamis, Christos C.; Singhal, Surendra N.

1992-01-01

A computational simulation procedure is described for the coupled response of multi-layered multi-material composite engine structural components which are subjected to simultaneous multi-disciplinary thermal, structural, vibration, and acoustic loadings including the effect of hostile environments. The simulation is based on a three dimensional finite element analysis technique in conjunction with structural mechanics codes and with acoustic analysis methods. The composite material behavior is assessed at the various composite scales, i.e., the laminate/ply/constituents (fiber/matrix), via a nonlinear material characterization model. Sample cases exhibiting nonlinear geometrical, material, loading, and environmental behavior of aircraft engine fan blades, are presented. Results for deformed shape, vibration frequency, mode shapes, and acoustic noise emitted from the fan blade, are discussed for their coupled effect in hot and humid environments. Results such as acoustic noise for coupled composite-mechanics/heat transfer/structural/vibration/acoustic analyses demonstrate the effectiveness of coupled multi-disciplinary computational simulation and the various advantages of composite materials compared to metals.

High pressure effects on the iron iron oxide and nickel nickel oxide oxygen fugacity buffers

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

Campbell, Andrew J; Danielson, Lisa; Righter, Kevin

The chemical potential of oxygen in natural and experimental samples is commonly reported relative to a specific oxygen fugacity (fO{sub 2}) buffer. These buffers are precisely known at 1 bar, but under high pressures corresponding to the conditions of the deep Earth, oxygen fugacity buffers are poorly calibrated. Reference (1 bar) fO{sub 2} buffers can be integrated to high pressure conditions by integrating the difference in volume between the solid phases, provided that their equations of state are known. In this work, the equations of state and volume difference between the metal-oxide pairs Fe-FeO and Ni-NiO were measured using synchrotronmore » X-ray diffraction in a multi-anvil press and laser heated diamond anvil cells. The results were used to construct high pressure fO{sub 2} buffer curves for these systems. The difference between the Fe-FeO and Ni-NiO buffers is observed to decrease significantly, by several log units, over 80 GPa. The results can be used to improve interpretation of high pressure experiments, specifically Fe-Ni exchange between metallic and oxide phases.« less

Multi-Compartmentalisation in the MAPK Signalling Pathway Contributes to the Emergence of Oscillatory Behaviour and to Ultrasensitivity

PubMed Central

Shuaib, Aban; Hartwell, Adam; Kiss-Toth, Endre; Holcombe, Mike

2016-01-01

Signal transduction through the Mitogen Activated Protein Kinase (MAPK) pathways is evolutionarily highly conserved. Many cells use these pathways to interpret changes to their environment and respond accordingly. The pathways are central to triggering diverse cellular responses such as survival, apoptosis, differentiation and proliferation. Though the interactions between the different MAPK pathways are complex, nevertheless, they maintain a high level of fidelity and specificity to the original signal. There are numerous theories explaining how fidelity and specificity arise within this complex context; spatio-temporal regulation of the pathways and feedback loops are thought to be very important. This paper presents an agent based computational model addressing multi-compartmentalisation and how this influences the dynamics of MAPK cascade activation. The model suggests that multi-compartmentalisation coupled with periodic MAPK kinase (MAPKK) activation may be critical factors for the emergence of oscillation and ultrasensitivity in the system. Finally, the model also establishes a link between the spatial arrangements of the cascade components and temporal activation mechanisms, and how both contribute to fidelity and specificity of MAPK mediated signalling. PMID:27243235

Optical Tracking Data Validation and Orbit Estimation for Sparse Observations of Satellites by the OWL-Net.

PubMed

Choi, Jin; Jo, Jung Hyun; Yim, Hong-Suh; Choi, Eun-Jung; Cho, Sungki; Park, Jang-Hyun

2018-06-07

An Optical Wide-field patroL-Network (OWL-Net) has been developed for maintaining Korean low Earth orbit (LEO) satellites' orbital ephemeris. The OWL-Net consists of five optical tracking stations. Brightness signals of reflected sunlight of the targets were detected by a charged coupled device (CCD). A chopper system was adopted for fast astrometric data sampling, maximum 50 Hz, within a short observation time. The astrometric accuracy of the optical observation data was validated with precise orbital ephemeris such as Consolidated Prediction File (CPF) data and precise orbit determination result with onboard Global Positioning System (GPS) data from the target satellite. In the optical observation simulation of the OWL-Net for 2017, an average observation span for a single arc of 11 LEO observation targets was about 5 min, while an average optical observation separation time was 5 h. We estimated the position and velocity with an atmospheric drag coefficient of LEO observation targets using a sequential-batch orbit estimation technique after multi-arc batch orbit estimation. Post-fit residuals for the multi-arc batch orbit estimation and sequential-batch orbit estimation were analyzed for the optical measurements and reference orbit (CPF and GPS data). The post-fit residuals with reference show few tens-of-meters errors for in-track direction for multi-arc batch and sequential-batch orbit estimation results.

Multi-ingredients determination and fingerprint analysis of leaves from Ilex latifolia using ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry.

PubMed

Fan, Chunlin; Deng, Jiewei; Yang, Yunyun; Liu, Junshan; Wang, Ying; Zhang, Xiaoqi; Fai, Kuokchiu; Zhang, Qingwen; Ye, Wencai

2013-10-01

An ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UPLC-QTOF-MS) method integrating multi-ingredients determination and fingerprint analysis has been established for quality assessment and control of leaves from Ilex latifolia. The method possesses the advantages of speediness, efficiency, accuracy, and allows the multi-ingredients determination and fingerprint analysis in one chromatographic run within 13min. Multi-ingredients determination was performed based on the extracted ion chromatograms of the exact pseudo-molecular ions (with a 0.01Da window), and fingerprint analysis was performed based on the base peak chromatograms, obtained by negative-ion electrospray ionization QTOF-MS. The method validation results demonstrated our developed method possessing desirable specificity, linearity, precision and accuracy. The method was utilized to analyze 22 I. latifolia samples from different origins. The quality assessment was achieved by using both similarity analysis (SA) and principal component analysis (PCA), and the results from SA were consistent with those from PCA. Our experimental results demonstrate that the strategy integrated multi-ingredients determination and fingerprint analysis using UPLC-QTOF-MS technique is a useful approach for rapid pharmaceutical analysis, with promising prospects for the differentiation of origin, the determination of authenticity, and the overall quality assessment of herbal medicines. Copyright © 2013 Elsevier B.V. All rights reserved.

[Multi-channel in vivo recording techniques: analysis of phase coupling between spikes and rhythmic oscillations of local field potentials].

PubMed

Wang, Ce-Qun; Chen, Qiang; Zhang, Lu; Xu, Jia-Min; Lin, Long-Nian

2014-12-25

The purpose of this article is to introduce the measurements of phase coupling between spikes and rhythmic oscillations of local field potentials (LFPs). Multi-channel in vivo recording techniques allow us to record ensemble neuronal activity and LFPs simultaneously from the same sites in the brain. Neuronal activity is generally characterized by temporal spike sequences, while LFPs contain oscillatory rhythms in different frequency ranges. Phase coupling analysis can reveal the temporal relationships between neuronal firing and LFP rhythms. As the first step, the instantaneous phase of LFP rhythms can be calculated using Hilbert transform, and then for each time-stamped spike occurred during an oscillatory epoch, we marked instantaneous phase of the LFP at that time stamp. Finally, the phase relationships between the neuronal firing and LFP rhythms were determined by examining the distribution of the firing phase. Phase-locked spikes are revealed by the non-random distribution of spike phase. Theta phase precession is a unique phase relationship between neuronal firing and LFPs, which is one of the basic features of hippocampal place cells. Place cells show rhythmic burst firing following theta oscillation within a place field. And phase precession refers to that rhythmic burst firing shifted in a systematic way during traversal of the field, moving progressively forward on each theta cycle. This relation between phase and position can be described by a linear model, and phase precession is commonly quantified with a circular-linear coefficient. Phase coupling analysis helps us to better understand the temporal information coding between neuronal firing and LFPs.

Discrete-state representation of ion permeation coupled to fast gating in a model of ClC chloride channels: comparison to multi-ion continuous space Brownian dynamics simulations.

PubMed

Coalson, Rob D; Cheng, Mary Hongying

2010-01-28

A discrete-state model of chloride ion motion in a ClC chloride channel is constructed, following a previously developed multi-ion continuous space model of the same system (Cheng, M. H.; Mamonov, A. B.; Dukes, J. W.; Coalson, R. D. J. Phys. Chem. B 2007, 111, 5956) that included a simplistic representation of the fast gate in this channel. The reducibility of the many-body continuous space to the eight discrete-state model considered in the present work is examined in detail by performing three-dimensional Brownian dynamics simulations of each allowed state-to-state transition in order to extract the appropriate rate constant for this process, and then inserting the pairwise rate constants thereby obtained into an appropriate set of kinetic master equations. Experimental properties of interest, including the rate of Cl(-) ion permeation through the open channel and the average rate of closing of the fast gate as a function of bulk Cl(-) ion concentrations in the intracellular and extracellular electrolyte reservoirs are computed. Good agreement is found between the results obtained via the eight discrete-state model versus the multi-ion continuous space model, thereby encouraging continued development of the discrete-state model to include more complex behaviors observed experimentally in these channels.

Studies of excited states of HeH by the multi-reference configuration-interaction method

NASA Astrophysics Data System (ADS)

Lee, Chun-Woo; Gim, Yeongrok

2013-11-01

The excited states of a HeH molecule for an n of up to 4 are studied using the multi-reference configuration-interaction method and Kaufmann's Rydberg basis functions. The advantages of using two different ways of locating Rydberg orbitals, either on the atomic nucleus or at the charge centre of molecules, are exploited by limiting their application to different ranges of R. Using this method, the difference between the experimental binding energies of the lower Rydberg states obtained by Ketterle and the ab initio results obtained by van Hemert and Peyerimhoff is reduced from a few hundreds of wave numbers to a few tens of wave numbers. A substantial improvement in the accuracy allows us to obtain quantum defect curves characterized by the correct behaviour. We obtain several Rydberg series that have more than one member, such as the ns series (n = 2, 3 and 4), npσ series (n = 3 and 4), npπ (n = 2, 3, 4) series and ndπ (n = 3, 4) series. These quantum defect curves are compared to the quantum defect curves obtained by the R-matrix or the multichannel quantum defect theory methods.

Fano-Agarwal couplings and non-rotating wave approximation in single-photon timed Dicke subradiance

NASA Astrophysics Data System (ADS)

Mirza, Imran M.; Begzjav, Tuguldur

2016-04-01

Recently a new class of single-photon timed Dicke (TD) subradiant states has been introduced with possible applications in single-photon-based quantum information storage and on demand ultrafast retrieval (Scully M. O., Phys. Rev. Lett., 115 (2015) 243602). However, the influence of any kind of virtual processes on the decay of these new kind of subradiant states has been left as an open question. In the present paper, we focus on this problem in detail. In particular, we investigate how pure Fano-Agarwal couplings and other virtual processes arising from non-rotating wave approximation impact the decay of otherwise sub- and superradiant states. In addition to the overall virtual couplings among all TD states, we also focus on the dominant role played by the couplings between specific TD states.

DEMONSTRATION BULLETIN: NEW YORK STATE MULTI-VENDOR BIOREMEDIATION - ENSR CONSULTING AND ENGINEERING/LARSEN ENGINEERS EX-SITU BIOVAULT

EPA Science Inventory

The ENSR Biovault Treatment Process is an ex-situ bioremediation technology for the treatment of organic contaminated soils. Contaminated soils placed in specially designed soil piles, referred to as biovaults, are remediated by stimulating the indigenous soil microbes to prolife...

Four-Photon Stark Induced Ladder Climbing Prepares Large Ensemble of H2in Selected High Lying Vibrational Levels

NASA Astrophysics Data System (ADS)

Mukherjee, Nandini; Perreault, William; Zare, Richard

2017-04-01

To selectively prepare highly vibrationally excited quantum states of molecules like H2, we present a novel multi-photon ladder-climbing technique where the successive rungs of the ladder are connected by Stark-induced adiabatic Raman passage (SARP). Previously, we have demonstrated that SARP achieves complete population transfer from the v = 0 to the v = 1 and v = 4 levels of H2. We show here that SARP can be generalized into a continuously coupled, multiphoton adiabatic passage which uses one or more intermediate states having strong Raman coupling to access highly vibrationally excited states weakly coupled to the ground state. As an example, we consider the case of four-photon coherent excitation to high vibrational levels of H2 via an intermediate level coupled to both the initial and target levels by two-photon SARP. Using a sequence of commercially available single mode, nanosecond lasers, a pump pulse partially overlapping with two Stokes pulses, we show that the complete population of v = 0 can be selectively transferred to the most weakly coupled v = 6 and v = 9 vibrational levels of H2, without leaving any population stranded in the intermediate level. The present method provides a practical way of generating an entangled pair of fragments without resorting to an ultracold system. This work has been supported by US Army Research Office under ARO Grant No. W911NF-16-1-1061.

Coordinated prefrontal-hippocampal activity and navigation strategy-related prefrontal firing during spatial memory formation.

PubMed

Negrón-Oyarzo, Ignacio; Espinosa, Nelson; Aguilar, Marcelo; Fuenzalida, Marco; Aboitiz, Francisco; Fuentealba, Pablo

2018-06-18

Learning the location of relevant places in the environment is crucial for survival. Such capacity is supported by a distributed network comprising the prefrontal cortex and hippocampus, yet it is not fully understood how these structures cooperate during spatial reference memory formation. Hence, we examined neural activity in the prefrontal-hippocampal circuit in mice during acquisition of spatial reference memory. We found that interregional oscillatory coupling increased with learning, specifically in the slow-gamma frequency (20 to 40 Hz) band during spatial navigation. In addition, mice used both spatial and nonspatial strategies to navigate and solve the task, yet prefrontal neuronal spiking and oscillatory phase coupling were selectively enhanced in the spatial navigation strategy. Lastly, a representation of the behavioral goal emerged in prefrontal spiking patterns exclusively in the spatial navigation strategy. These results suggest that reference memory formation is supported by enhanced cortical connectivity and evolving prefrontal spiking representations of behavioral goals.

Tumour auto-contouring on 2d cine MRI for locally advanced lung cancer: A comparative study.

PubMed

Fast, Martin F; Eiben, Björn; Menten, Martin J; Wetscherek, Andreas; Hawkes, David J; McClelland, Jamie R; Oelfke, Uwe

2017-12-01

Radiotherapy guidance based on magnetic resonance imaging (MRI) is currently becoming a clinical reality. Fast 2d cine MRI sequences are expected to increase the precision of radiation delivery by facilitating tumour delineation during treatment. This study compares four auto-contouring algorithms for the task of delineating the primary tumour in six locally advanced (LA) lung cancer patients. Twenty-two cine MRI sequences were acquired using either a balanced steady-state free precession or a spoiled gradient echo imaging technique. Contours derived by the auto-contouring algorithms were compared against manual reference contours. A selection of eight image data sets was also used to assess the inter-observer delineation uncertainty. Algorithmically derived contours agreed well with the manual reference contours (median Dice similarity index: ⩾0.91). Multi-template matching and deformable image registration performed significantly better than feature-driven registration and the pulse-coupled neural network (PCNN). Neither MRI sequence nor image orientation was a conclusive predictor for algorithmic performance. Motion significantly degraded the performance of the PCNN. The inter-observer variability was of the same order of magnitude as the algorithmic performance. Auto-contouring of tumours on cine MRI is feasible in LA lung cancer patients. Despite large variations in implementation complexity, the different algorithms all have relatively similar performance. Copyright © 2017 The Author(s). Published by Elsevier B.V. All rights reserved.

Analytical solutions for coupling fractional partial differential equations with Dirichlet boundary conditions

NASA Astrophysics Data System (ADS)

Ding, Xiao-Li; Nieto, Juan J.

2017-11-01

In this paper, we consider the analytical solutions of coupling fractional partial differential equations (FPDEs) with Dirichlet boundary conditions on a finite domain. Firstly, the method of successive approximations is used to obtain the analytical solutions of coupling multi-term time fractional ordinary differential equations. Then, the technique of spectral representation of the fractional Laplacian operator is used to convert the coupling FPDEs to the coupling multi-term time fractional ordinary differential equations. By applying the obtained analytical solutions to the resulting multi-term time fractional ordinary differential equations, the desired analytical solutions of the coupling FPDEs are given. Our results are applied to derive the analytical solutions of some special cases to demonstrate their applicability.

Titan's Ionic Species: Theoretical Treatment of N2H+ and Related Ions

NASA Astrophysics Data System (ADS)

Brites, V.; Hochlaf, M.

2009-06-01

We use different ab initio methods to compute the three-dimensional potential energy surface (3D-PES) of the ground state of N2H+. This includes the standard coupled cluster, the complete active space self-consistent field, the internally contacted multi reference configuration interaction, and the newly developed CCSD(T)-F12 methods. For the description of H and N atoms, several basis sets are tested. Then, we incorporate the 3D-PES analytical representations into variational calculations of the rovibrational spectrum of N2H+(X˜1Σ+) up to 7200 cm-1 above the zero point vibrational energy. Our data show that the CCSD(T)-F12/aug-cc-pVTZ approach represents a compromise for good description of the PES and computation cost. This technique is recommended for full dimensional PES generation of atmospheric and astrophysical relevant polyatomic systems. We applied this method to derive the rovibrational spectra of N2H+(X˜1Σ+) and of N2H++(X˜2Σ+). Finally, we discuss the existence of the N2H++(X˜2Σ+) in Titan's atmosphere.

[Mathematical exploration of essence of herbal properties based on "Three-Elements" theory].

PubMed

Jin, Rui; Zhao, Qian; Zhang, Bing

2014-10-01

Herbal property theory of traditional Chinese medicines is the theoretical guidance on authentication of medicinal plants, herborization, preparation of herbal medicines for decoction and clinical application, with important theoretical value and prac- tical significance. Our research team proposed the "three-element" theory for herbal properties for the first time, conducted a study by using combined methods of philology, chemistry, pharmacology and mathematics, and then drew the research conclusion that herbal properties are defined as the chemical compositions-based comprehensive expression with complex and multi-level (positive/negative) biological effects in specific organism state. In this paper, researchers made a systematic mathematical analysis in four aspects--the correlation between herbal properties and chemical component factors, the correlation between herbal properties and organism state fac- tor, the correlation between herbal properties and biological effect factor and the integration study of the three elements, proposed future outlook, and provided reference to mathematical studies and mathematical analysis of herbal properties.

Dissipative dynamics at conical intersections: simulations with the hierarchy equations of motion method.

PubMed

Chen, Lipeng; Gelin, Maxim F; Chernyak, Vladimir Y; Domcke, Wolfgang; Zhao, Yang

2016-12-16

The effect of a dissipative environment on the ultrafast nonadiabatic dynamics at conical intersections is analyzed for a two-state two-mode model chosen to represent the S 2 (ππ*)-S 1 (nπ*) conical intersection in pyrazine (the system) which is bilinearly coupled to infinitely many harmonic oscillators in thermal equilibrium (the bath). The system-bath coupling is modeled by the Drude spectral function. The equation of motion for the reduced density matrix of the system is solved numerically exactly with the hierarchy equation of motion method using graphics-processor-unit (GPU) technology. The simulations are valid for arbitrary strength of the system-bath coupling and arbitrary bath memory relaxation time. The present computational studies overcome the limitations of weak system-bath coupling and short memory relaxation time inherent in previous simulations based on multi-level Redfield theory [A. Kühl and W. Domcke, J. Chem. Phys. 2002, 116, 263]. Time evolutions of electronic state populations and time-dependent reduced probability densities of the coupling and tuning modes of the conical intersection have been obtained. It is found that even weak coupling to the bath effectively suppresses the irregular fluctuations of the electronic populations of the isolated two-mode conical intersection. While the population of the upper adiabatic electronic state (S 2 ) is very efficiently quenched by the system-bath coupling, the population of the diabatic ππ* electronic state exhibits long-lived oscillations driven by coherent motion of the tuning mode. Counterintuitively, the coupling to the bath can lead to an enhanced lifetime of the coherence of the tuning mode as a result of effective damping of the highly excited coupling mode, which reduces the strong mode-mode coupling inherent to the conical intersection. The present results extend previous studies of the dissipative dynamics at conical intersections to the nonperturbative regime of system-bath coupling. They pave the way for future first-principles simulations of femtosecond time-resolved four-wave-mixing spectra of chromophores in condensed phases which are nonperturbative in the system dynamics, the system-bath coupling as well as the field-matter coupling.

Transforming the legacies of childhood trauma in couple and family therapy.

PubMed

Basham, Kathryn

2004-01-01

A multi-theoretical couple/family therapy clinical social work practice model synthesizes various social, family, trauma, and psychodynamic theories to inform a biopsychosocial assessment that guides clinical interventions. The client population involves adult partners who have negotiated the impact of childhood trauma, i.e., physical, sexual, and emotional abuses, including culturally sanctioned trauma. Couples may also be dealing with the aftermath of acute trauma related to interpersonal violence, political conflict, and/or the dislocations related to refugee or new immigrant status. Clinical examples demonstrate the usefulness of the model as well as contraindications when active physical violence is present. The construct of resilience remains a central focus in assessment and treatment. Specific attention to cultural and racial diversity enriches both assessment and treatment interventions with these high-risk couples and families. This practice model will be explicated in depth in an upcoming publication from Columbia University Press titled Transforming the Legacies of Trauma in Couple Therapy.

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.

A multi-scale and multi-field coupling nonlinear constitutive theory for the layered magnetoelectric composites

NASA Astrophysics Data System (ADS)

Xu, Hao; Pei, Yongmao; Li, Faxin; Fang, Daining

2018-05-01

The magnetic, electric and mechanical behaviors are strongly coupled in magnetoelectric (ME) materials, making them great promising in the application of functional devices. In this paper, the magneto-electro-mechanical fully coupled constitutive behaviors of ME laminates are systematically studied both theoretically and experimentally. A new probabilistic domain switching function considering the surface ferromagnetic anisotropy and the interface charge-mediated effect is proposed. Then a multi-scale multi-field coupling nonlinear constitutive model for layered ME composites is developed with physical measureable parameters. The experiments were performed to compare the theoretical predictions with the experimental data. The theoretical predictions have a good agreement with experimental results. The proposed constitutive relation can be used to describe the nonlinear multi-field coupling properties of both ME laminates and thin films. Several novel coupling experimental phenomena such as the electric-field control of magnetization, and the magnetic-field tuning of polarization are observed and analyzed. Furthermore, the size-effect of the electric tuning behavior of magnetization is predicted, which demonstrates a competition mechanism between the interface strain-mediated effect and the charge-driven effect. Our study offers deep insight into the coupling microscopic mechanism and macroscopic properties of ME layered composites, which is benefit for the design of electromagnetic functional devices.

Measurement scheme for purity based on two two-body gates

NASA Astrophysics Data System (ADS)

Nakazato, H.; Tanaka, T.; Yuasa, K.; Florio, G.; Pascazio, S.

2012-04-01

A scheme for measuring the purity of a quantum system with a finite number of levels is presented. The method makes use of two swap gates and hinges only on measurements performed on a reference system, prepared in a certain pure state and coupled with the target system. Neither tomographic methods, with the complete reconstruction of the state, nor interferometric setups are needed.

Compression selective solid-state chemistry

NASA Astrophysics Data System (ADS)

Hu, Anguang

Compression selective solid-state chemistry refers to mechanically induced selective reactions of solids under thermomechanical extreme conditions. Advanced quantum solid-state chemistry simulations, based on density functional theory with localized basis functions, were performed to provide a remarkable insight into bonding pathways of high-pressure chemical reactions in all agreement with experiments. These pathways clearly demonstrate reaction mechanisms in unprecedented structural details, showing not only the chemical identity of reactive intermediates but also how atoms move along the reaction coordinate associated with a specific vibrational mode, directed by induced chemical stress occurred during bond breaking and forming. It indicates that chemical bonds in solids can break and form precisely under compression as we wish. This can be realized through strongly coupling of mechanical work to an initiation vibrational mode when all other modes can be suppressed under compression, resulting in ultrafast reactions to take place isothermally in a few femtoseconds. Thermodynamically, such reactions correspond to an entropy minimum process on an isotherm where the compression can force thermal expansion coefficient equal to zero. Combining a significantly brief reaction process with specific mode selectivity, both statistical laws and quantum uncertainty principle can be bypassed to precisely break chemical bonds, establishing fundamental principles of compression selective solid-state chemistry. Naturally this leads to understand the ''alchemy'' to purify, grow, and perfect certain materials such as emerging novel disruptive energetics.

Systematic design of active spaces for multi-reference calculations of singlet-triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data

NASA Astrophysics Data System (ADS)

Stoneburner, Samuel J.; Shen, Jun; Ajala, Adeayo O.; Piecuch, Piotr; Truhlar, Donald G.; Gagliardi, Laura

2017-10-01

Singlet-triplet gaps in diradical organic π-systems are of interest in many applications. In this study, we calculate them in a series of molecules, including cyclobutadiene and its derivatives and cyclopentadienyl cation, by using correlated participating orbitals within the complete active space (CAS) and restricted active space (RAS) self-consistent field frameworks, followed by second-order perturbation theory (CASPT2 and RASPT2). These calculations are evaluated by comparison with the results of doubly electron-attached (DEA) equation-of-motion (EOM) coupled-cluster (CC) calculations with up to 4-particle-2-hole (4p-2h) excitations. We find active spaces that can accurately reproduce the DEA-EOMCC(4p-2h) data while being small enough to be applicable to larger organic diradicals.

[A couple in the sect: between freedom of membership and risks of abuse].

PubMed

Grattagliano, I; Tangari, D

2015-01-01

Psychological cults are of particular interest to criminologists due to their complex and multi-faceted structures. They may come in the form of organizations, movements, and training centers that make promises to their victims of developing or strengthening their psycho-relational capacities, thus resulting in improvements in their social, professional, and personal lives. Starting from the complex and delicate story of a professional couple who join a cult, the authors describe one case of a organization that are referred to as "psycho-sects", and with a significant number of followers. These cases came to our attention through judicial authorities, and they offer us an opportunity to look at two aspects associated with psycho-sects: The need of individuals to belong to such groups; and the risk of abuse and violence that they face.

Facilitating the Specification Capture and Transformation Process in the Development of Multi-Agent Systems

NASA Technical Reports Server (NTRS)

Filho, Aluzio Haendehen; Caminada, Numo; Haeusler, Edward Hermann; vonStaa, Arndt

2004-01-01

To support the development of flexible and reusable MAS, we have built a framework designated MAS-CF. MAS-CF is a component framework that implements a layered architecture based on contextual composition. Interaction rules, controlled by architecture mechanisms, ensure very low coupling, making possible the sharing of distributed services in a transparent, dynamic and independent way. These properties propitiate large-scale reuse, since organizational abstractions can be reused and propagated to all instances created from a framework. The objective is to reduce complexity and development time of multi-agent systems through the reuse of generic organizational abstractions.

Multi-element germanium detectors for synchrotron applications

DOE PAGES

Rumaiz, A. K.; Kuczewski, A. J.; Mead, J.; ...

2018-04-27

In this paper, we have developed a series of monolithic multi-element germanium detectors, based on sensor arrays produced by the Forschungzentrum Julich, and on Application-specific integrated circuits (ASICs) developed at Brookhaven. Devices have been made with element counts ranging from 64 to 384. These detectors are being used at NSLS-II and APS for a range of diffraction experiments, both monochromatic and energy-dispersive. Compact and powerful readout systems have been developed, based on the new generation of FPGA system-on-chip devices, which provide closely coupled multi-core processors embedded in large gate arrays. Finally, we will discuss the technical details of the systems,more » and present some of the results from them.« less

Multi-element germanium detectors for synchrotron applications

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

Rumaiz, A. K.; Kuczewski, A. J.; Mead, J.

In this paper, we have developed a series of monolithic multi-element germanium detectors, based on sensor arrays produced by the Forschungzentrum Julich, and on Application-specific integrated circuits (ASICs) developed at Brookhaven. Devices have been made with element counts ranging from 64 to 384. These detectors are being used at NSLS-II and APS for a range of diffraction experiments, both monochromatic and energy-dispersive. Compact and powerful readout systems have been developed, based on the new generation of FPGA system-on-chip devices, which provide closely coupled multi-core processors embedded in large gate arrays. Finally, we will discuss the technical details of the systems,more » and present some of the results from them.« less

Improved Atmospheric Correction Over the Indian Subcontinent Using Fast Radiative Transfer and Optimal Estimation

NASA Astrophysics Data System (ADS)

Natraj, V.; Thompson, D. R.; Mathur, A. K.; Babu, K. N.; Kindel, B. C.; Massie, S. T.; Green, R. O.; Bhattacharya, B. K.

2017-12-01

Remote Visible / ShortWave InfraRed (VSWIR) spectroscopy, typified by the Next-Generation Airborne Visible/Infrared Imaging Spectrometer (AVIRIS-NG), is a powerful tool to map the composition, health, and biodiversity of Earth's terrestrial and aquatic ecosystems. These studies must first estimate surface reflectance, removing the atmospheric effects of absorption and scattering by water vapor and aerosols. Since atmospheric state varies spatiotemporally, and is insufficiently constrained by climatological models, it is important to estimate it directly from the VSWIR data. However, water vapor and aerosol estimation is a significant ongoing challenge for existing atmospheric correction models. Conventional VSWIR atmospheric correction methods evolved from multi-band approaches and do not fully utilize the rich spectroscopic data available. We use spectrally resolved (line-by-line) radiative transfer calculations, coupled with optimal estimation theory, to demonstrate improved accuracy of surface retrievals. These spectroscopic techniques are already pervasive in atmospheric remote sounding disciplines but have not yet been applied to imaging spectroscopy. Our analysis employs a variety of scenes from the recent AVIRIS-NG India campaign, which spans various climes, elevation changes, a wide range of biomes and diverse aerosol scenarios. A key aspect of our approach is joint estimation of surface and aerosol parameters, which allows assessment of aerosol distortion effects using spectral shapes across the entire measured interval from 380-2500 nm. We expect that this method would outperform band ratio approaches, and enable evaluation of subtle aerosol parameters where in situ reference data is not available, or for extreme aerosol loadings, as is observed in the India scenarios. The results are validated using existing in-situ reference spectra, reflectance measurements from assigned partners in India, and objective spectral quality metrics for scenes without any ground reference data. We also quantify the true information content of VSWIR spectroscopy for improving retrieval efficiency. We anticipate that our work will significantly improve the state of the art for VSWIR atmospheric correction, reducing regional biases in global ecosystem studies. 2017. All rights reserved.

Functional and Topological Conditions for Explosive Synchronization Develop in Human Brain Networks with the Onset of Anesthetic-Induced Unconsciousness

PubMed Central

Kim, Minkyung; Mashour, George A.; Moraes, Stefanie-Blain; Vanini, Giancarlo; Tarnal, Vijay; Janke, Ellen; Hudetz, Anthony G.; Lee, Uncheol

2016-01-01

Sleep, anesthesia, and coma share a number of neural features but the recovery profiles are radically different. To understand the mechanisms of reversibility of unconsciousness at the network level, we studied the conditions for gradual and abrupt transitions in conscious and anesthetized states. We hypothesized that the conditions for explosive synchronization (ES) in human brain networks would be present in the anesthetized brain just over the threshold of unconsciousness. To test this hypothesis, functional brain networks were constructed from multi-channel electroencephalogram (EEG) recordings in seven healthy subjects across conscious, unconscious, and recovery states. We analyzed four variables that are involved in facilitating ES in generic, non-biological networks: (1) correlation between node degree and frequency, (2) disassortativity (i.e., the tendency of highly-connected nodes to link with less-connected nodes, or vice versa), (3) frequency difference of coupled nodes, and (4) an inequality relationship between local and global network properties, which is referred to as the suppressive rule. We observed that the four network conditions for ES were satisfied in the unconscious state. Conditions for ES in the human brain suggest a potential mechanism for rapid recovery from the lightly-anesthetized state. This study demonstrates for the first time that the network conditions for ES, formerly shown in generic networks only, are present in empirically-derived functional brain networks. Further investigations with deep anesthesia, sleep, and coma could provide insight into the underlying causes of variability in recovery profiles of these unconscious states. PMID:26834616

Functional and Topological Conditions for Explosive Synchronization Develop in Human Brain Networks with the Onset of Anesthetic-Induced Unconsciousness.

PubMed

Kim, Minkyung; Mashour, George A; Moraes, Stefanie-Blain; Vanini, Giancarlo; Tarnal, Vijay; Janke, Ellen; Hudetz, Anthony G; Lee, Uncheol

2016-01-01

Sleep, anesthesia, and coma share a number of neural features but the recovery profiles are radically different. To understand the mechanisms of reversibility of unconsciousness at the network level, we studied the conditions for gradual and abrupt transitions in conscious and anesthetized states. We hypothesized that the conditions for explosive synchronization (ES) in human brain networks would be present in the anesthetized brain just over the threshold of unconsciousness. To test this hypothesis, functional brain networks were constructed from multi-channel electroencephalogram (EEG) recordings in seven healthy subjects across conscious, unconscious, and recovery states. We analyzed four variables that are involved in facilitating ES in generic, non-biological networks: (1) correlation between node degree and frequency, (2) disassortativity (i.e., the tendency of highly-connected nodes to link with less-connected nodes, or vice versa), (3) frequency difference of coupled nodes, and (4) an inequality relationship between local and global network properties, which is referred to as the suppressive rule. We observed that the four network conditions for ES were satisfied in the unconscious state. Conditions for ES in the human brain suggest a potential mechanism for rapid recovery from the lightly-anesthetized state. This study demonstrates for the first time that the network conditions for ES, formerly shown in generic networks only, are present in empirically-derived functional brain networks. Further investigations with deep anesthesia, sleep, and coma could provide insight into the underlying causes of variability in recovery profiles of these unconscious states.

Ortho-para interconversion in cation-water complexes: The case of V + (H 2 O) and Nb + (H 2 O) clusters

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

Ward, T. B.; Miliordos, E.; Carnegie, P. D.

Vanadium and niobium cation-water complexes, V+(H2O) and Nb+(H2O), are produced by laser vaporization in a pulsed supersonic expansion, mass selected in a time-of-flight spectrometer, and studied with infrared photodissociation spectroscopy using rare gas atom (Ar, Ne) complex predissociation. The vibrational bands measured in the O–H stretching region contain K-type rotational sub-band structure, which provides insight into the structures of these complexes. However, rotational sub-bands do not exhibit the simple patterns seen previously for other metal ion-water complexes. The A rotational constants are smaller than expected and the normal 1:3 intensity ratios for K = even:odd levels for independent ortho:para nuclearmore » spin states are missing for some complexes. We relied on highly correlated internally contracted Multi-Reference Configuration Interaction (icMRCI) and Coupled Cluster [CCSD(T)] electronic structure calculations of those complexes with and without the rare gas atoms to investigate these anomalies. Rare gas atoms were found to bind via asymmetric motifs to the hydrated complexes undergoing large amplitude motions that vibrationally average to quasi-C2v symmetry with significant probability off the C2 axis, thus explaining the reduced A values. Both vanadium and iobium cations exhibit unusually strong nuclear spin coupling to the hydrogen atoms of water, the values of which vary with their electronic state. This catalyzes ortho-para interconversion in some complexes and explains the rotational patterns. The rate of ortho-para relaxation in the equilibrated complexes must therefore be greater than the collisional cooling rate in the supersonic expansion (about 106 sec-1).« less

Ortho-para interconversion in cation-water complexes: The case of V+(H2O) and Nb+(H2O) clusters.

PubMed

Ward, T B; Miliordos, E; Carnegie, P D; Xantheas, S S; Duncan, M A

2017-06-14

Vanadium and niobium cation-water complexes, V + (H 2 O) and Nb + (H 2 O), are produced by laser vaporization in a pulsed supersonic expansion, mass selected in a time-of-flight spectrometer, and studied with infrared photodissociation spectroscopy using rare gas atom (Ar, Ne) complex predissociation. The vibrational bands measured in the O-H stretching region contain K-type rotational sub-band structure, which provides insight into the structures of these complexes. However, rotational sub-bands do not exhibit the simple patterns seen previously for other metal ion-water complexes. The A rotational constants are smaller than expected and the normal 3:1 intensity ratios for K = odd:even levels for independent ortho:para nuclear spin states are missing for some complexes. We relied on highly correlated internally contracted multi-reference configuration interaction and Coupled Cluster [CCSD(T)] electronic structure calculations of those complexes with and without the rare gas atoms to investigate these anomalies. Rare gas atoms were found to bind via asymmetric motifs to the hydrated complexes undergoing large amplitude motions that vibrationally average to the quasi-C 2v symmetry with a significant probability off the C 2 axis, thus explaining the reduced A values. Both vanadium and niobium cations exhibit unusually strong nuclear spin coupling to the hydrogen atoms of water, the values of which vary with their electronic state. This catalyzes ortho-para interconversion in some complexes and explains the rotational patterns. The rate of ortho-para relaxation in the equilibrated complexes must therefore be greater than the collisional cooling rate in the supersonic expansion (about 10 6 s -1 ).

Ortho-para interconversion in cation-water complexes: The case of V+(H2O) and Nb+(H2O) clusters

NASA Astrophysics Data System (ADS)

Ward, T. B.; Miliordos, E.; Carnegie, P. D.; Xantheas, S. S.; Duncan, M. A.

2017-06-01

Vanadium and niobium cation-water complexes, V+(H2O) and Nb+(H2O), are produced by laser vaporization in a pulsed supersonic expansion, mass selected in a time-of-flight spectrometer, and studied with infrared photodissociation spectroscopy using rare gas atom (Ar, Ne) complex predissociation. The vibrational bands measured in the O-H stretching region contain K-type rotational sub-band structure, which provides insight into the structures of these complexes. However, rotational sub-bands do not exhibit the simple patterns seen previously for other metal ion-water complexes. The A rotational constants are smaller than expected and the normal 3:1 intensity ratios for K = odd:even levels for independent ortho:para nuclear spin states are missing for some complexes. We relied on highly correlated internally contracted multi-reference configuration interaction and Coupled Cluster [CCSD(T)] electronic structure calculations of those complexes with and without the rare gas atoms to investigate these anomalies. Rare gas atoms were found to bind via asymmetric motifs to the hydrated complexes undergoing large amplitude motions that vibrationally average to the quasi-C2v symmetry with a significant probability off the C2 axis, thus explaining the reduced A values. Both vanadium and niobium cations exhibit unusually strong nuclear spin coupling to the hydrogen atoms of water, the values of which vary with their electronic state. This catalyzes ortho-para interconversion in some complexes and explains the rotational patterns. The rate of ortho-para relaxation in the equilibrated complexes must therefore be greater than the collisional cooling rate in the supersonic expansion (about 106 s-1).

The forced vibration of one-dimensional multi-coupled periodic structures: An application to finite element analysis

NASA Astrophysics Data System (ADS)

Mead, Denys J.

2009-01-01

A general theory for the forced vibration of multi-coupled one-dimensional periodic structures is presented as a sequel to a much earlier general theory for free vibration. Starting from the dynamic stiffness matrix of a single multi-coupled periodic element, it derives matrix equations for the magnitudes of the characteristic free waves excited in the whole structure by prescribed harmonic forces and/or displacements acting at a single periodic junction. The semi-infinite periodic system excited at its end is first analysed to provide the basis for analysing doubly infinite and finite periodic systems. In each case, total responses are found by considering just one periodic element. An already-known method of reducing the size of the computational problem is reexamined, expanded and extended in detail, involving reduction of the dynamic stiffness matrix of the periodic element through a wave-coordinate transformation. Use of the theory is illustrated in a combined periodic structure+finite element analysis of the forced harmonic in-plane motion of a uniform flat plate. Excellent agreement between the computed low-frequency responses and those predicted by simple engineering theories validates the detailed formulations of the paper. The primary purpose of the paper is not towards a specific application but to present a systematic and coherent forced vibration theory, carefully linked with the existing free-wave theory.

A Scalable, Parallel Approach for Multi-Point, High-Fidelity Aerostructural Optimization of Aircraft Configurations

NASA Astrophysics Data System (ADS)

Kenway, Gaetan K. W.

This thesis presents new tools and techniques developed to address the challenging problem of high-fidelity aerostructural optimization with respect to large numbers of design variables. A new mesh-movement scheme is developed that is both computationally efficient and sufficiently robust to accommodate large geometric design changes and aerostructural deformations. A fully coupled Newton-Krylov method is presented that accelerates the convergence of aerostructural systems and provides a 20% performance improvement over the traditional nonlinear block Gauss-Seidel approach and can handle more exible structures. A coupled adjoint method is used that efficiently computes derivatives for a gradient-based optimization algorithm. The implementation uses only machine accurate derivative techniques and is verified to yield fully consistent derivatives by comparing against the complex step method. The fully-coupled large-scale coupled adjoint solution method is shown to have 30% better performance than the segregated approach. The parallel scalability of the coupled adjoint technique is demonstrated on an Euler Computational Fluid Dynamics (CFD) model with more than 80 million state variables coupled to a detailed structural finite-element model of the wing with more than 1 million degrees of freedom. Multi-point high-fidelity aerostructural optimizations of a long-range wide-body, transonic transport aircraft configuration are performed using the developed techniques. The aerostructural analysis employs Euler CFD with a 2 million cell mesh and a structural finite element model with 300 000 DOF. Two design optimization problems are solved: one where takeoff gross weight is minimized, and another where fuel burn is minimized. Each optimization uses a multi-point formulation with 5 cruise conditions and 2 maneuver conditions. The optimization problems have 476 design variables are optimal results are obtained within 36 hours of wall time using 435 processors. The TOGW minimization results in a 4.2% reduction in TOGW with a 6.6% fuel burn reduction, while the fuel burn optimization resulted in a 11.2% fuel burn reduction with no change to the takeoff gross weight.

Collaborative simulation method with spatiotemporal synchronization process control

NASA Astrophysics Data System (ADS)

Zou, Yisheng; Ding, Guofu; Zhang, Weihua; Zhang, Jian; Qin, Shengfeng; Tan, John Kian

2016-10-01

When designing a complex mechatronics system, such as high speed trains, it is relatively difficult to effectively simulate the entire system's dynamic behaviors because it involves multi-disciplinary subsystems. Currently,a most practical approach for multi-disciplinary simulation is interface based coupling simulation method, but it faces a twofold challenge: spatial and time unsynchronizations among multi-directional coupling simulation of subsystems. A new collaborative simulation method with spatiotemporal synchronization process control is proposed for coupling simulating a given complex mechatronics system across multiple subsystems on different platforms. The method consists of 1) a coupler-based coupling mechanisms to define the interfacing and interaction mechanisms among subsystems, and 2) a simulation process control algorithm to realize the coupling simulation in a spatiotemporal synchronized manner. The test results from a case study show that the proposed method 1) can certainly be used to simulate the sub-systems interactions under different simulation conditions in an engineering system, and 2) effectively supports multi-directional coupling simulation among multi-disciplinary subsystems. This method has been successfully applied in China high speed train design and development processes, demonstrating that it can be applied in a wide range of engineering systems design and simulation with improved efficiency and effectiveness.

Influences of coupled fire-atmosphere interaction on wildfire behavior

NASA Astrophysics Data System (ADS)

Linn, R.; Winterkamp, J.; Jonko, A. K.; Runde, I.; Canfield, J.; Parsons, R.; Sieg, C.

2017-12-01

Two-way interactions between fire and the environment affect fire behavior at scales ranging from buoyancy-induced mixing and turbulence to fire-scale circulations that retard or increase fire spread. Advances in computing have created new opportunities for the exploration of coupled fire-atmosphere behavior using numerical models that represent interactions between the dominant processes driving wildfire behavior, including convective and radiative heat transfer, aerodynamic drag and buoyant response of the atmosphere to heat released by the fire. Such models are not practical for operational, faster-than-real-time fire prediction due to their computational and data requirements. However, they are valuable tools for exploring influences of fire-atmosphere feedbacks on fire behavior as they explicitly simulate atmospheric motions surrounding fires from meter to kilometer scales. We use the coupled fire-atmosphere model FIRETEC to gain new insights into aspects of fire behavior that have been observed in the field and laboratory, to carry out sensitivity analysis that is impractical through observations and to pose new hypotheses that can be tested experimentally. Specifically, we use FIRETEC to study the following multi-scale coupled fire-atmosphere interactions: 1) 3D fire-atmosphere interaction that dictates multi-scale fire line dynamics; 2) influence of vegetation heterogeneity and variability in wind fields on predictability of fire spread; 3) fundamental impacts of topography on fire spread. These numerical studies support new conceptual models for the dominant roles of multi-scale fluid dynamics in determining fire spread, including the roles of crosswind fire line-intensity variations on heat transfer to unburned fuels and the role of fire line depth expansion in upslope acceleration of fires.

Development of a Patient-Specific Multi-Scale Model to Understand Atherosclerosis and Calcification Locations: Comparison with In vivo Data in an Aortic Dissection

PubMed Central

Alimohammadi, Mona; Pichardo-Almarza, Cesar; Agu, Obiekezie; Díaz-Zuccarini, Vanessa

2016-01-01

Vascular calcification results in stiffening of the aorta and is associated with hypertension and atherosclerosis. Atherogenesis is a complex, multifactorial, and systemic process; the result of a number of factors, each operating simultaneously at several spatial and temporal scales. The ability to predict sites of atherogenesis would be of great use to clinicians in order to improve diagnostic and treatment planning. In this paper, we present a mathematical model as a tool to understand why atherosclerotic plaque and calcifications occur in specific locations. This model is then used to analyze vascular calcification and atherosclerotic areas in an aortic dissection patient using a mechanistic, multi-scale modeling approach, coupling patient-specific, fluid-structure interaction simulations with a model of endothelial mechanotransduction. A number of hemodynamic factors based on state-of-the-art literature are used as inputs to the endothelial permeability model, in order to investigate plaque and calcification distributions, which are compared with clinical imaging data. A significantly improved correlation between elevated hydraulic conductivity or volume flux and the presence of calcification and plaques was achieved by using a shear index comprising both mean and oscillatory shear components (HOLMES) and a non-Newtonian viscosity model as inputs, as compared to widely used hemodynamic indicators. The proposed approach shows promise as a predictive tool. The improvements obtained using the combined biomechanical/biochemical modeling approach highlight the benefits of mechanistic modeling as a powerful tool to understand complex phenomena and provides insight into the relative importance of key hemodynamic parameters. PMID:27445834

OECD-NEA Expert Group on Multi-Physics Experimental Data, Benchmarks and Validation

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

Valentine, Timothy; Rohatgi, Upendra S.

High-fidelity, multi-physics modeling and simulation (M&S) tools are being developed and utilized for a variety of applications in nuclear science and technology and show great promise in their abilities to reproduce observed phenomena for many applications. Even with the increasing fidelity and sophistication of coupled multi-physics M&S tools, the underpinning models and data still need to be validated against experiments that may require a more complex array of validation data because of the great breadth of the time, energy and spatial domains of the physical phenomena that are being simulated. The Expert Group on Multi-Physics Experimental Data, Benchmarks and Validationmore » (MPEBV) of the Nuclear Energy Agency (NEA) of the Organization for Economic Cooperation and Development (OECD) was formed to address the challenges with the validation of such tools. The work of the MPEBV expert group is shared among three task forces to fulfill its mandate and specific exercises are being developed to demonstrate validation principles for common industrial challenges. This paper describes the overall mission of the group, the specific objectives of the task forces, the linkages among the task forces, and the development of a validation exercise that focuses on a specific reactor challenge problem.« less

Circuit QED: generation of two-transmon-qutrit entangled states via resonant interaction

NASA Astrophysics Data System (ADS)

Ye, Xi-Mei; Zheng, Zhen-Fei; Lu, Dao-Ming; Yang, Chui-Ping

2018-04-01

We present a way to create entangled states of two superconducting transmon qutrits based on circuit QED. Here, a qutrit refers to a three-level quantum system. Since only resonant interaction is employed, the entanglement creation can be completed within a short time. The degree of entanglement for the prepared entangled state can be controlled by varying the weight factors of the initial state of one qutrit, which allows the prepared entangled state to change from a partially entangled state to a maximally entangled state. Because a single cavity is used, only resonant interaction is employed, and none of identical qutrit-cavity coupling constant, measurement, and auxiliary qutrit is needed, this proposal is easy to implement in experiments. The proposal is quite general and can be applied to prepare a two-qutrit partially or maximally entangled state with two natural or artificial atoms of a ladder-type level structure, coupled to an optical or microwave cavity.

Modeling and simulation of multi-physics multi-scale transport phenomenain bio-medical applications

NASA Astrophysics Data System (ADS)

Kenjereš, Saša

2014-08-01

We present a short overview of some of our most recent work that combines the mathematical modeling, advanced computer simulations and state-of-the-art experimental techniques of physical transport phenomena in various bio-medical applications. In the first example, we tackle predictions of complex blood flow patterns in the patient-specific vascular system (carotid artery bifurcation) and transfer of the so-called "bad" cholesterol (low-density lipoprotein, LDL) within the multi-layered artery wall. This two-way coupling between the blood flow and corresponding mass transfer of LDL within the artery wall is essential for predictions of regions where atherosclerosis can develop. It is demonstrated that a recently developed mathematical model, which takes into account the complex multi-layer arterial-wall structure, produced LDL profiles within the artery wall in good agreement with in-vivo experiments in rabbits, and it can be used for predictions of locations where the initial stage of development of atherosclerosis may take place. The second example includes a combination of pulsating blood flow and medical drug delivery and deposition controlled by external magnetic field gradients in the patient specific carotid artery bifurcation. The results of numerical simulations are compared with own PIV (Particle Image Velocimetry) and MRI (Magnetic Resonance Imaging) in the PDMS (silicon-based organic polymer) phantom. A very good agreement between simulations and experiments is obtained for different stages of the pulsating cycle. Application of the magnetic drug targeting resulted in an increase of up to ten fold in the efficiency of local deposition of the medical drug at desired locations. Finally, the LES (Large Eddy Simulation) of the aerosol distribution within the human respiratory system that includes up to eight bronchial generations is performed. A very good agreement between simulations and MRV (Magnetic Resonance Velocimetry) measurements is obtained. Magnetic steering of aerosols towards the left or right part of lungs proved to be possible, which can open new strategies for medical treatment of respiratory diseases.

Nonlinear dynamics of magnetically coupled beams for multi-modal vibration energy harvesting

NASA Astrophysics Data System (ADS)

Abed, I.; Kacem, N.; Bouhaddi, N.; Bouazizi, M. L.

2016-04-01

We investigate the nonlinear dynamics of magnetically coupled beams for multi-modal vibration energy harvesting. A multi-physics model for the proposed device is developed taking into account geometric and magnetic nonlinearities. The coupled nonlinear equations of motion are solved using the Galerkin discretization coupled with the harmonic balance method and the asymptotic numerical method. Several numerical simulations have been performed showing that the expected performances of the proposed vibration energy harvester are significantly promising with up to 130 % in term of bandwidth and up to 60 μWcm-3g-2 in term of normalized harvested power.

Antiresonance and decoupling in electronic transport through parallel-coupled quantum-dot structures with laterally-coupled Majorana zero modes

NASA Astrophysics Data System (ADS)

Zhang, Ya-Jing; Zhang, Lian-Lian; Jiang, Cui; Gong, Wei-Jiang

2018-02-01

We theoretically investigate the electronic transport through a parallel-coupled multi-quantum-dot system, in which the terminal dots of a one-dimensional quantum-dot chain are embodied in the two arms of an Aharonov-Bohm interferometer. It is found that in the structures of odd(even) dots, all their even(odd) molecular states have opportunities to decouple from the leads, and in this process antiresonance occurs which are accordant with the odd(even)-numbered eigenenergies of the sub-molecule without terminal dots. Next when Majorana zero modes are introduced to couple laterally to the terminal dots, the antiresonance and decoupling phenomena still co-exist in the quantum transport process. Such a result can be helpful in understanding the special influence of Majorana zero mode on the electronic transport through quantum-dot systems.

Development and numerical analysis of low specific speed mixed-flow pump

NASA Astrophysics Data System (ADS)

Li, H. F.; Huo, Y. W.; Pan, Z. B.; Zhou, W. C.; He, M. H.

2012-11-01

With the development of the city, the market of the mixed flow pump with large flux and high head is prospect. The KSB Shanghai Pump Co., LTD decided to develop low speed specific speed mixed flow pump to meet the market requirements. Based on the centrifugal pump and axial flow pump model, aiming at the characteristics of large flux and high head, a new type of guide vane mixed flow pump was designed. The computational fluid dynamics method was adopted to analyze the internal flow of the new type model and predict its performances. The time-averaged Navier-Stokes equations were closed by SST k-ω turbulent model to adapt internal flow of guide vane with larger curvatures. The multi-reference frame(MRF) method was used to deal with the coupling of rotating impeller and static guide vane, and the SIMPLEC method was adopted to achieve the coupling solution of velocity and pressure. The computational results shows that there is great flow impact on the head of vanes at different working conditions, and there is great flow separation at the tailing of the guide vanes at different working conditions, and all will affect the performance of pump. Based on the computational results, optimizations were carried out to decrease the impact on the head of vanes and flow separation at the tailing of the guide vanes. The optimized model was simulated and its performance was predicted. The computational results show that the impact on the head of vanes and the separation at the tailing of the guide vanes disappeared. The high efficiency of the optimized pump is wide, and it fit the original design destination. The newly designed mixed flow pump is now in modeling and its experimental performance will be getting soon.

Chemical-specific screening criteria for interpretation of biomonitoring data for volatile organic compounds (VOCs)--application of steady-state PBPK model solutions.

PubMed

Aylward, Lesa L; Kirman, Chris R; Blount, Ben C; Hays, Sean M

2010-10-01

The National Health and Nutrition Examination Survey (NHANES) generates population-representative biomonitoring data for many chemicals including volatile organic compounds (VOCs) in blood. However, no health or risk-based screening values are available to evaluate these data from a health safety perspective or to use in prioritizing among chemicals for possible risk management actions. We gathered existing risk assessment-based chronic exposure reference values such as reference doses (RfDs), reference concentrations (RfCs), tolerable daily intakes (TDIs), cancer slope factors, etc. and key pharmacokinetic model parameters for 47 VOCs. Using steady-state solutions to a generic physiologically-based pharmacokinetic (PBPK) model structure, we estimated chemical-specific steady-state venous blood concentrations across chemicals associated with unit oral and inhalation exposure rates and with chronic exposure at the identified exposure reference values. The geometric means of the slopes relating modeled steady-state blood concentrations to steady-state exposure to a unit oral dose or unit inhalation concentration among 38 compounds with available pharmacokinetic parameters were 12.0 microg/L per mg/kg-d (geometric standard deviation [GSD] of 3.2) and 3.2 microg/L per mg/m(3) (GSD=1.7), respectively. Chemical-specific blood concentration screening values based on non-cancer reference values for both oral and inhalation exposure range from 0.0005 to 100 microg/L; blood concentrations associated with cancer risk-specific doses at the 1E-05 risk level ranged from 5E-06 to 6E-02 microg/L. The distribution of modeled steady-state blood concentrations associated with unit exposure levels across VOCs may provide a basis for estimating blood concentration screening values for VOCs that lack chemical-specific pharmacokinetic data. The screening blood concentrations presented here provide a tool for risk assessment-based evaluation of population biomonitoring data for VOCs and are most appropriately applied to central tendency estimates for such datasets. Copyright (c) 2010 Elsevier Inc. All rights reserved.

[Hikikomori (ひきこもり): a culture-bound syndrome in the web 2.0 era].

PubMed

De Michele, Francesco; Caredda, Maria; Delle Chiaie, Roberto; Salviati, Massimo; Biondi, Massimo

2013-01-01

In 1998 the Japanese psychiatrist Tamaki Sait¯o invented the term hikikomori, referring to a condition characterised by a state of social withdrawal and avoidance (education, work, friendships) combined with a persistent isolation and confinement in the own home for at least 6 months, due to various factors. Initially it undoubtedly regarded a disorder related to a specific socio-cultural context, however in the last couple of years some cases of hikikomori behaviour have also been observed in other countries far from Japan, both geographically and culturally. By way of hypothesis this diffusion can probably be attributed to the cultural revolution represented by mass communication in the internet era; in particular, it seems to be closely related to the immediateness and diffusion of web 2.0, i.e. of social networks. Therefore, we report a case of hikikomori behaviour, who was referred to our ward. M. is a 28-year-old man, who has lived the last 10 years in a state of almost complete isolation. He has maintained contacts with the outside world almost exclusively via internet. He started several therapies with psychiatrists and psychologists, without achieving significant results. The case of M. represents, to our knowledge, the first case of hikikomori described in Italy.

How does the 'rest-self overlap' mediate the qualitative and automatic features of self-reference?

PubMed

Northoff, Georg

2016-01-01

The target article points out the qualitative and automatic features of self-reference while leaving open the underlying neural mechanisms. Based on empirical evidence about rest-self overlap and rest-stimulus interaction being special for self-related stimuli, I postulate that the resting state shows self-specific organization. The resting state's self-specific organization may be encoded by activity balances between different networks which in turn predispose the qualitative features of subsequent self-related stimulus-induced activity in, for instance, SAN as well as the automatic features of self-reference effects.

Analytical approaches used in stream benthic macroinvertebrate biomonitoring programs of State agencies in the United States

USGS Publications Warehouse

Carter, James L.; Resh, Vincent H.

2013-01-01

Biomonitoring programs based on benthic macroinvertebrates are well-established worldwide. Their value, however, depends on the appropriateness of the analytical techniques used. All United States State, benthic macroinvertebrate biomonitoring programs were surveyed regarding the purposes of their programs, quality-assurance and quality-control procedures used, habitat and water-chemistry data collected, treatment of macroinvertebrate data prior to analysis, statistical methods used, and data-storage considerations. State regulatory mandates (59 percent of programs), biotic index development (17 percent), and Federal requirements (15 percent) were the most frequently reported purposes of State programs, with the specific tasks of satisfying the requirements for 305b/303d reports (89 percent), establishment and monitoring of total maximum daily loads, and developing biocriteria being the purposes most often mentioned. Most states establish reference sites (81 percent), but classify them using State-specific methods. The most often used technique for determining the appropriateness of a reference site was Best Professional Judgment (86 percent of these states). Macroinvertebrate samples are almost always collected by using a D-frame net, and duplicate samples are collected from approximately 10 percent of sites for quality assurance and quality control purposes. Most programs have macroinvertebrate samples processed by contractors (53 percent) and have identifications confirmed by a second taxonomist (85 percent). All States collect habitat data, with most using the Rapid Bioassessment Protocol visual-assessment approach, which requires ~1 h/site. Dissolved oxygen, pH, and conductivity are measured in more than 90 percent of programs. Wide variation exists in which taxa are excluded from analyses and the level of taxonomic resolution used. Species traits, such as functional feeding groups, are commonly used (96 percent), as are tolerance values for organic pollution (87 percent). Less often used are tolerance values for metals (28 percent). Benthic data are infrequently modified (34 percent) prior to analysis. Fixed-count subsampling is used widely (83 percent), with the number of organisms sorted ranging from 100 to 600 specimens. Most programs include a step during sample processing to acquire rare taxa (79 percent). Programs calculate from 2 to more than100 different metrics (mean 20), and most formulate a multimetric index (87 percent). Eleven of the 112 metrics reported represent 50 percent of all metrics considered to be useful, and most of these are based on richness or percent composition. Biotic indices and tolerance metrics are most oftenused in the eastern U.S., and functional and habitat-type metrics are most often used in the western U.S. Sixty-nine percent of programs analyze their data in-house, typically performing correlations and regressions, and few use any form of data transformation (34 percent). Fifty-one percent of the programs use multivariate analyses, typically non-metric multi-dimensional scaling. All programs have electronic data storage. Most programs use the Integrated Taxonomic Information System (75 percent) for nomenclature and to update historical data (78 percent). State procedures represent a diversity of biomonitoring approaches which likely compromises comparability among programs. A national-state consensus is needed for: (1) developing methods for the identification of reference conditions and reference sites, (2) standardization in determining and reporting species richness, (3) testing and documenting both the theoretical and mechanistic basis of often-used metrics, (4) development of properly replicated point-source study designs, and (5) curation of benthic macroinvertebrate data, including reference and voucher collections, for successful evaluation of future environmental changes.

Development of a High Accuracy Angular Measurement System for Langley Research Center Hypersonic Wind Tunnel Facilities

NASA Technical Reports Server (NTRS)

Newman, Brett; Yu, Si-bok; Rhew, Ray D. (Technical Monitor)

2003-01-01

Modern experimental and test activities demand innovative and adaptable procedures to maximize data content and quality while working within severely constrained budgetary and facility resource environments. This report describes development of a high accuracy angular measurement capability for NASA Langley Research Center hypersonic wind tunnel facilities to overcome these deficiencies. Specifically, utilization of micro-electro-mechanical sensors including accelerometers and gyros, coupled with software driven data acquisition hardware, integrated within a prototype measurement system, is considered. Development methodology addresses basic design requirements formulated from wind tunnel facility constraints and current operating procedures, as well as engineering and scientific test objectives. Description of the analytical framework governing relationships between time dependent multi-axis acceleration and angular rate sensor data and the desired three dimensional Eulerian angular state of the test model is given. Calibration procedures for identifying and estimating critical parameters in the sensor hardware is also addressed.

Signatures of Förster and Dexter transfer processes in coupled nanostructures for linear and two-dimensional coherent optical spectroscopy

NASA Astrophysics Data System (ADS)

Specht, Judith F.; Richter, Marten

2015-03-01

In this manuscript, we study the impact of the two Coulomb induced resonance energy transfer processes, Förster and Dexter coupling, on the spectral signatures obtained by double quantum coherence spectroscopy. We show that the specific coupling characteristics allow us to identify the underlying excitation transfer mechanism by means of specific signatures in coherent spectroscopy. Therefore, we control the microscopic calculated coupling strength of spin preserving and spin flipping Förster transfer processes by varying the mutual orientation of the two quantum emitters. The calculated spectra reveal the optical selection rules altered by Förster and Dexter coupling between two semiconductor quantum dots. We show that Dexter coupling between bright and dark two-exciton states occurs.

Coupling Geophysical, Geotechnical and Stratigraphic Data to Interpret the Genesis of Mega-Scale-Glacial-Lineations on the Yermak Plateau, Arctic Ocean

NASA Astrophysics Data System (ADS)

O'Regan, M. A.; Jakobsson, M.; Kirchner, N.; Dowdeswell, J. A.; Hogan, K.

2010-12-01

The recent collection and analysis of multi-beam bathymetry data has revealed Mega-Scale Glacial Lineations (MSGL) in up to 600 m present water depth on the Yermak Plateau (Dowdeswell et al., 2010; Jakobsson et al., 2010). This evidence for large-scale ice grounding in the region supports previous interpretations from side-scan sonar, high-resolution subbottom and multi-channel seismic data. Detailed integration with regional subbottom data illustrates that the formation of the MSGL occurred in the late Quaternary, around MIS6. This event is distinct from a middle Quaternary ice grounding in the same region, that was first recognized by the transition into heavily overconsolidated sediments at ~20 mbsf at Ocean Drilling Program Site 910. While the middle Quaternary ice grounding left an easily recognizable imprint on the geotechnical properties of the sediments, the imprint from the late Quaternary event is far subtler, and not formerly recognized by analysis of sediments from Site 910. Furthermore, stratigraphic information indicates that neither event was associated with significant erosion, implying that the observed stress state of the sediments arose from ice-loading. Coupled with the orientation of the late Quaternary MSGL, the available evidence argues against an active ice-stream being responsible for their formation, and that they were more likely formed by a very large tabular iceberg traversing the ridge. This lends considerable support to the argument that MSGL-like features are not exclusively associated with fast flowing ice-streams. References Jakobsson, M., et al., An Arctic Ocean iceshelf during MIS 6 constrained by new geophysical and geological data. Quaternary Science Reviews (2010), doi:10.1016/j.quascirev.2010.03.015. Dowdeswell, J. A., et al., High-resolution geophysical observations of the Yermak Plateau and northern Svalbard margin: implications for ice-sheet grounding and deep-keeled icebergs. Quaternary Science Reviews (2010), doi:10.1016/j.quascirev.2010.06.002

Defining School Readiness in Maryland: A Multi-Dimensional Perspective. Publication #2012-44

ERIC Educational Resources Information Center

Forry, Nicole; Wessel, Julia

2012-01-01

Increased emphasis has been placed on children's ability to enter kindergarten ready to learn, a concept referred to as "school readiness." School readiness has been defined by the Maryland State Department of Education as "the stage of human development that enables a child to engage in, and benefit from, primary learning…

16 CFR 1203.4 - Definitions.

Code of Federal Regulations, 2014 CFR

2014-01-01

... would be purchased for other than their stated use. However, a multi-purpose helmet—one marketed or... § 1203.17(b)(1). (i) Preload ballast is a “bean bag” filled with lead shot that is placed on the helmet...) Reference headform is a headform used as a measuring device and contoured in the same configuration as one...

16 CFR 1203.4 - Definitions.

Code of Federal Regulations, 2012 CFR

2012-01-01

... would be purchased for other than their stated use. However, a multi-purpose helmet—one marketed or... § 1203.17(b)(1). (i) Preload ballast is a “bean bag” filled with lead shot that is placed on the helmet...) Reference headform is a headform used as a measuring device and contoured in the same configuration as one...

Use of recombinant purified protein derivative (PPD) antigens as specific skin test for tuberculosis.

PubMed

Stavri, Henriette; Bucurenci, Nadia; Ulea, Irina; Costache, Adriana; Popa, Loredana; Popa, Mircea Ioan

2012-11-01

Purified protein derivative (PPD) is currently the only available skin test reagent used worldwide for the diagnosis of tuberculosis (TB). The aim of this study was to develop a Mycobacterium tuberculosis specific skin test reagent, without false positive results due to Bacillus Calmette-Guerin (BCG) vaccination using recombinant antigens. Proteins in PPD IC-65 were analyzed by tandem mass spectrometry and compared to proteins in M. tuberculosis culture filtrate; 54 proteins were found in common. Top candidates MPT64, ESAT 6, and CFP 10 were overexpressed in Escherichia coli expression strains and purified as recombinant proteins. To formulate optimal immunodiagnostic PPD cocktails, the antigens were evaluated by skin testing guinea pigs sensitized with M. tuberculosis H37Rv and BCG. For single antigens and a cocktail mixture of these antigens, best results were obtained using 3 μg/0.1 ml, equivalent to 105 TU (tuberculin units). Each animal was simultaneously tested with PPD IC-65, 2 TU/0.1 ml, as reference. Reactivity of the multi-antigen cocktail was greater than that of any single antigen. The skin test results were between 34.3 and 76.6 per cent the level of reactivity compared to that of the reference when single antigens were tested and 124 per cent the level of reactivity compared to the reference for the multi-antigen cocktail. Our results showed that this specific cocktail could represent a potential candidate for a new skin diagnostic test for TB.

Development of a Methodology for the Characterisation of Air-coupled Ultrasound Probes

NASA Astrophysics Data System (ADS)

Pietroni, Paolo; Marco Revel, Gian

2010-05-01

This study is aimed at developing a technique for the characterisation of air-coupled ultrasound probes, starting from the analysis of the mechanical behaviour of the probe membrane. The vibratory behaviour of the emission membrane is studied using laser-Doppler vibrometry techniques with high frequency demodulation system (20 MHz). The determination of the vibration provides information which are useful for the assessment of the performance of the probe, in particular concerning the Quality factor and the portion of the membrane which really contributes to the emission. During the second step the results of the vibration measurements are used to calculate, by means of numerical boundary element method, the ultrasound beam emitted in terms of intensity in space. The obtained field is compared with the direct measurements carried out by scanning with the receiver probe and a pinhole plate. This comparison allows the potential and the problems of the two different characterisation techniques to be determined, even if the pinhole technique (which is currently considered the state of the art) cannot be used as an absolute reference. This study appears to be useful for paving the way for a new methodology for the calibration of air-coupled ultrasound probes, which potentially could be used not only to improve the probe manufacturing process, but also to control conformity to specifications.

Spatio-temporal coupling of EEG signals in epilepsy

NASA Astrophysics Data System (ADS)

Senger, Vanessa; Müller, Jens; Tetzlaff, Ronald

2011-05-01

Approximately 1% of the world's population suffer from epileptic seizures throughout their lives that mostly come without sign or warning. Thus, epilepsy is the most common chronical disorder of the neurological system. In the past decades, the problem of detecting a pre-seizure state in epilepsy using EEG signals has been addressed in many contributions by various authors over the past two decades. Up to now, the goal of identifying an impending epileptic seizure with sufficient specificity and reliability has not yet been achieved. Cellular Nonlinear Networks (CNN) are characterized by local couplings of dynamical systems of comparably low complexity. Thus, they are well suited for an implementation as highly parallel analogue processors. Programmable sensor-processor realizations of CNN combine high computational power comparable to tera ops of digital processors with low power consumption. An algorithm allowing an automated and reliable detection of epileptic seizure precursors would be a"huge step" towards the vision of an implantable seizure warning device that could provide information to patients and for a time/event specific treatment directly in the brain. Recent contributions have shown that modeling of brain electrical activity by solutions of Reaction-Diffusion-CNN as well as the application of a CNN predictor taking into account values of neighboring electrodes may contribute to the realization of a seizure warning device. In this paper, a CNN based predictor corresponding to a spatio-temporal filter is applied to multi channel EEG data in order to identify mutual couplings for different channels which lead to a enhanced prediction quality. Long term EEG recordings of different patients are considered. Results calculated for these recordings with inter-ictal phases as well as phases with seizures will be discussed in detail.

The NASA GPM Iowa Flood Studies Experiment

NASA Astrophysics Data System (ADS)

Petersen, W. A.; Krajewski, W. F.; Peters-Lidard, C. D.; Rutledge, S. A.; Wolff, D. B.

2013-12-01

The overarching objective of NASA Global Precipitation Measurement Mission (GPM) integrated hydrologic ground validation (GV) is to provide a better understanding of the strengths and limitations of the satellite products, in the context of hydrologic applications. Accordingly, the NASA GPM GV program recently completed the first of several hydrology-oriented field efforts: the Iowa Flood Studies (IFloodS) experiment. IFloodS was conducted in central Iowa during the months of April-June, 2013. IFloodS science objectives focused on: a) The collection of reference multi-parameter radar, rain gauge, disdrometer, soil moisture, and hydrologic network measurements to quantify the physical character and space/time variability of rain (e.g., rates, drop size distributions, processes), land surface- state and hydrologic response; b) Application of the ground reference measurements to assessment of satellite-based rainfall estimation uncertainties; c) Propagation of both ground and satellite rainfall estimation uncertainties in coupled hydrologic prediction models to assess impacts on predictive skill; and d) Evaluation of rainfall properties such as rate and accumulation relative to basin hydrologic characteristics in modeled flood genesis. IFloodS observational objectives were achieved via deployments of the NASA NPOL S-band and D3R Ka/Ku-band dual-polarimetric radars (operating in coordinated scanning modes), four University of Iowa X-band dual-polarimetric radars, four Micro Rain Radars, a network of 25 paired rain gauge platforms with attendant soil moisture and temperature probes, a network of six 2D Video and 14 Parsivel disdrometers, and 15 USDA-ARS rain gauge and soil-moisture stations (collaboration with the USDA-ARS and NASA Soil Moisture Active-Passive mission). The aforementioned platforms complemented existing operational WSR-88D S-band polarimetric radar, USGS streamflow, and Iowa Flood Center-affiliated stream monitoring and rainfall measurements. Coincident low-earth orbiter microwave, geostationary infrared, and derived satellite-algorithm rainfall products were also archived during the experiment. Twice daily NASA Unified Weather Research and Forecasting model simulations were conducted to provide weather forecast guidance and a coupled atmospheric/land-surface model simulation benchmark. During the experiment the IFloodS observational domain experienced heavy rainfall (> 250-300 mm) and significant flooding. Deployed observational assets, especially the research radars performed well throughout the experiment, sampling a broad range of precipitation system types including multi-day mixtures of rain and snow, warm-season mesoscale convective systems, and supercell thunderstorms. The variety of regimes and large rain accumulations sampled creates a rich source of data for testing both satellite products and coupled atmospheric, land system, and hydrologic models. In this study we will provide an overview of the IFloodS experiment, datasets, and preliminary observational results.

Identifying N6-methyladenosine sites using multi-interval nucleotide pair position specificity and support vector machine

NASA Astrophysics Data System (ADS)

Xing, Pengwei; Su, Ran; Guo, Fei; Wei, Leyi

2017-04-01

N6-methyladenosine (m6A) refers to methylation of the adenosine nucleotide acid at the nitrogen-6 position. It plays an important role in a series of biological processes, such as splicing events, mRNA exporting, nascent mRNA synthesis, nuclear translocation and translation process. Numerous experiments have been done to successfully characterize m6A sites within sequences since high-resolution mapping of m6A sites was established. However, as the explosive growth of genomic sequences, using experimental methods to identify m6A sites are time-consuming and expensive. Thus, it is highly desirable to develop fast and accurate computational identification methods. In this study, we propose a sequence-based predictor called RAM-NPPS for identifying m6A sites within RNA sequences, in which we present a novel feature representation algorithm based on multi-interval nucleotide pair position specificity, and use support vector machine classifier to construct the prediction model. Comparison results show that our proposed method outperforms the state-of-the-art predictors on three benchmark datasets across the three species, indicating the effectiveness and robustness of our method. Moreover, an online webserver implementing the proposed predictor has been established at http://server.malab.cn/RAM-NPPS/. It is anticipated to be a useful prediction tool to assist biologists to reveal the mechanisms of m6A site functions.

Multiscale Information Transfer in Functional Corticomuscular Coupling Estimation Following Stroke: A Pilot Study

PubMed Central

Chen, Xiaoling; Xie, Ping; Zhang, Yuanyuan; Chen, Yuling; Yang, Fangmei; Zhang, Litai; Li, Xiaoli

2018-01-01

Recently, functional corticomuscular coupling (FCMC) between the cortex and the contralateral muscle has been used to evaluate motor function after stroke. As we know, the motor-control system is a closed-loop system that is regulated by complex self-regulating and interactive mechanisms which operate in multiple spatial and temporal scales. Multiscale analysis can represent the inherent complexity. However, previous studies in FCMC for stroke patients mainly focused on the coupling strength in single-time scale, without considering the changes of the inherently directional and multiscale properties in sensorimotor systems. In this paper, a multiscale-causal model, named multiscale transfer entropy, was used to quantify the functional connection between electroencephalogram over the scalp and electromyogram from the flexor digitorum superficialis (FDS) recorded simultaneously during steady-state grip task in eight stroke patients and eight healthy controls. Our results showed that healthy controls exhibited higher coupling when the scale reached up to about 12, and the FCMC in descending direction was stronger at certain scales (1, 7, 12, and 14) than that in ascending direction. Further analysis showed these multi-time scale characteristics mainly focused on the beta1 band at scale 11 and beta2 band at scale 9, 11, 13, and 15. Compared to controls, the multiscale properties of the FCMC for stroke were changed, the strengths in both directions were reduced, and the gaps between the descending and ascending directions were disappeared over all scales. Further analysis in specific bands showed that the reduced FCMC mainly focused on the alpha2 at higher scale, beta1 and beta2 across almost the entire scales. This study about multi-scale confirms that the FCMC between the brain and muscles is capable of complex and directional characteristics, and these characteristics in functional connection for stroke are destroyed by the structural lesion in the brain that might disrupt coordination, feedback, and information transmission in efferent control and afferent feedback. The study demonstrates for the first time the multiscale and directional characteristics of the FCMC for stroke patients, and provides a preliminary observation for application in clinical assessment following stroke. PMID:29765351

Topological Insulators: A New Platform for Fundamental Science and Applications

NASA Astrophysics Data System (ADS)

Bansil, Arun

2013-03-01

Topological insulators constitute a new phase of quantum matter whose recent discovery has focused world-wide attention on wide-ranging phenomena in materials driven by spin-orbit coupling effects well beyond their traditional role in determining magnetic properties. I will discuss how by exploiting electronic structure techniques we have been able to predict and understand the characteristics of many new classes of binary, ternary and quaternary topologically interesting systems. The flexibility of chemical, structural and magnetic parameters so obtained is the key ingredient for exploring fundamental science questions, including novel spin-textures and exotic superconducting states, as well as for the realization of multi-functional topological devices for thermoelectric, spintronics, information processing and other applications. I will also highlight new insights that have been enabled through our material-specific modeling of angle-resolved photoemission (ARPES) and scanning tunneling (STS) spectroscopies of topological surface states, including effects of the photoemission and tunneling matrix element, which is well-known to be important for a robust interpretation of various highly resolved spectroscopies. Work supported by the Materials Science & Engineering Division, Basic Energy Sciences, U. S. D. O. E.

Modelling and simulation of biased agonism dynamics at a G protein-coupled receptor.

PubMed

Bridge, L J; Mead, J; Frattini, E; Winfield, I; Ladds, G

2018-04-07

Theoretical models of G protein-coupled receptor (GPCR) concentration-response relationships often assume an agonist producing a single functional response via a single active state of the receptor. These models have largely been analysed assuming steady-state conditions. There is now much experimental evidence to suggest that many GPCRs can exist in multiple receptor conformations and elicit numerous functional responses, with ligands having the potential to activate different signalling pathways to varying extents-a concept referred to as biased agonism, functional selectivity or pluri-dimensional efficacy. Moreover, recent experimental results indicate a clear possibility for time-dependent bias, whereby an agonist's bias with respect to different pathways may vary dynamically. Efforts towards understanding the implications of temporal bias by characterising and quantifying ligand effects on multiple pathways will clearly be aided by extending current equilibrium binding and biased activation models to include G protein activation dynamics. Here, we present a new model of time-dependent biased agonism, based on ordinary differential equations for multiple cubic ternary complex activation models with G protein cycle dynamics. This model allows simulation and analysis of multi-pathway activation bias dynamics at a single receptor for the first time, at the level of active G protein (α GTP ), towards the analysis of dynamic functional responses. The model is generally applicable to systems with N G G proteins and N* active receptor states. Numerical simulations for N G =N * =2 reveal new insights into the effects of system parameters (including cooperativities, and ligand and receptor concentrations) on bias dynamics, highlighting new phenomena including the dynamic inter-conversion of bias direction. Further, we fit this model to 'wet' experimental data for two competing G proteins (G i and G s ) that become activated upon stimulation of the adenosine A 1 receptor with adenosine derivative compounds. Finally, we show that our model can qualitatively describe the temporal dynamics of this competing G protein activation. Copyright © 2018 The Authors. Published by Elsevier Ltd.. All rights reserved.

Multiscale Simulation of Blood Flow in Brain Arteries with an Aneurysm

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

Leopold Grinberg; Vitali Morozov; Dmitry A. Fedosov

2013-04-24

Multi-scale modeling of arterial blood flow can shed light on the interaction between events happening at micro- and meso-scales (i.e., adhesion of red blood cells to the arterial wall, clot formation) and at macro-scales (i.e., change in flow patterns due to the clot). Coupled numerical simulations of such multi-scale flow require state-of-the-art computers and algorithms, along with techniques for multi-scale visualizations.This animation presents results of studies used in the development of a multi-scale visualization methodology. First we use streamlines to show the path the flow is taking as it moves through the system, including the aneurysm. Next we investigate themore » process of thrombus (blood clot) formation, which may be responsible for the rupture of aneurysms, by concentrating on the platelet blood cells, observing as they aggregate on the wall of the aneurysm.« less

SHARP User Manual

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

Yu, Y. Q.; Shemon, E. R.; Thomas, J. W.

SHARP is an advanced modeling and simulation toolkit for the analysis of nuclear reactors. It is comprised of several components including physical modeling tools, tools to integrate the physics codes for multi-physics analyses, and a set of tools to couple the codes within the MOAB framework. Physics modules currently include the neutronics code PROTEUS, the thermal-hydraulics code Nek5000, and the structural mechanics code Diablo. This manual focuses on performing multi-physics calculations with the SHARP ToolKit. Manuals for the three individual physics modules are available with the SHARP distribution to help the user to either carry out the primary multi-physics calculationmore » with basic knowledge or perform further advanced development with in-depth knowledge of these codes. This manual provides step-by-step instructions on employing SHARP, including how to download and install the code, how to build the drivers for a test case, how to perform a calculation and how to visualize the results. Since SHARP has some specific library and environment dependencies, it is highly recommended that the user read this manual prior to installing SHARP. Verification tests cases are included to check proper installation of each module. It is suggested that the new user should first follow the step-by-step instructions provided for a test problem in this manual to understand the basic procedure of using SHARP before using SHARP for his/her own analysis. Both reference output and scripts are provided along with the test cases in order to verify correct installation and execution of the SHARP package. At the end of this manual, detailed instructions are provided on how to create a new test case so that user can perform novel multi-physics calculations with SHARP. Frequently asked questions are listed at the end of this manual to help the user to troubleshoot issues.« less

MaMiCo: Transient multi-instance molecular-continuum flow simulation on supercomputers

NASA Astrophysics Data System (ADS)

Neumann, Philipp; Bian, Xin

2017-11-01

We present extensions of the macro-micro-coupling tool MaMiCo, which was designed to couple continuum fluid dynamics solvers with discrete particle dynamics. To enable local extraction of smooth flow field quantities especially on rather short time scales, sampling over an ensemble of molecular dynamics simulations is introduced. We provide details on these extensions including the transient coupling algorithm, open boundary forcing, and multi-instance sampling. Furthermore, we validate the coupling in Couette flow using different particle simulation software packages and particle models, i.e. molecular dynamics and dissipative particle dynamics. Finally, we demonstrate the parallel scalability of the molecular-continuum simulations by using up to 65 536 compute cores of the supercomputer Shaheen II located at KAUST. Program Files doi:http://dx.doi.org/10.17632/w7rgdrhb85.1 Licensing provisions: BSD 3-clause Programming language: C, C++ External routines/libraries: For compiling: SCons, MPI (optional) Subprograms used: ESPResSo, LAMMPS, ls1 mardyn, waLBerla For installation procedures of the MaMiCo interfaces, see the README files in the respective code directories located in coupling/interface/impl. Journal reference of previous version: P. Neumann, H. Flohr, R. Arora, P. Jarmatz, N. Tchipev, H.-J. Bungartz. MaMiCo: Software design for parallel molecular-continuum flow simulations, Computer Physics Communications 200: 324-335, 2016 Does the new version supersede the previous version?: Yes. The functionality of the previous version is completely retained in the new version. Nature of problem: Coupled molecular-continuum simulation for multi-resolution fluid dynamics: parts of the domain are resolved by molecular dynamics or another particle-based solver whereas large parts are covered by a mesh-based CFD solver, e.g. a lattice Boltzmann automaton. Solution method: We couple existing MD and CFD solvers via MaMiCo (macro-micro coupling tool). Data exchange and coupling algorithmics are abstracted and incorporated in MaMiCo. Once an algorithm is set up in MaMiCo, it can be used and extended, even if other solvers are used (as soon as the respective interfaces are implemented/available). Reasons for the new version: We have incorporated a new algorithm to simulate transient molecular-continuum systems and to automatically sample data over multiple MD runs that can be executed simultaneously (on, e.g., a compute cluster). MaMiCo has further been extended by an interface to incorporate boundary forcing to account for open molecular dynamics boundaries. Besides support for coupling with various MD and CFD frameworks, the new version contains a test case that allows to run molecular-continuum Couette flow simulations out-of-the-box. No external tools or simulation codes are required anymore. However, the user is free to switch from the included MD simulation package to LAMMPS. For details on how to run the transient Couette problem, see the file README in the folder coupling/tests, Remark on MaMiCo V1.1. Summary of revisions: Open boundary forcing; Multi-instance MD sampling; support for transient molecular-continuum systems Restrictions: Currently, only single-centered systems are supported. For access to the LAMMPS-based implementation of DPD boundary forcing, please contact Xin Bian, xin.bian@tum.de. Additional comments: Please see file license_mamico.txt for further details regarding distribution and advertising of this software.

Human-Inspired Eigenmovement Concept Provides Coupling-Free Sensorimotor Control in Humanoid Robot.

PubMed

Alexandrov, Alexei V; Lippi, Vittorio; Mergner, Thomas; Frolov, Alexander A; Hettich, Georg; Husek, Dusan

2017-01-01

Control of a multi-body system in both robots and humans may face the problem of destabilizing dynamic coupling effects arising between linked body segments. The state of the art solutions in robotics are full state feedback controllers. For human hip-ankle coordination, a more parsimonious and theoretically stable alternative to the robotics solution has been suggested in terms of the Eigenmovement (EM) control. Eigenmovements are kinematic synergies designed to describe the multi DoF system, and its control, with a set of independent, and hence coupling-free , scalar equations. This paper investigates whether the EM alternative shows "real-world robustness" against noisy and inaccurate sensors, mechanical non-linearities such as dead zones, and human-like feedback time delays when controlling hip-ankle movements of a balancing humanoid robot. The EM concept and the EM controller are introduced, the robot's dynamics are identified using a biomechanical approach, and robot tests are performed in a human posture control laboratory. The tests show that the EM controller provides stable control of the robot with proactive ("voluntary") movements and reactive balancing of stance during support surface tilts and translations. Although a preliminary robot-human comparison reveals similarities and differences, we conclude (i) the Eigenmovement concept is a valid candidate when different concepts of human sensorimotor control are considered, and (ii) that human-inspired robot experiments may help to decide in future the choice among the candidates and to improve the design of humanoid robots and robotic rehabilitation devices.

Human-Inspired Eigenmovement Concept Provides Coupling-Free Sensorimotor Control in Humanoid Robot

PubMed Central

Alexandrov, Alexei V.; Lippi, Vittorio; Mergner, Thomas; Frolov, Alexander A.; Hettich, Georg; Husek, Dusan

2017-01-01

Control of a multi-body system in both robots and humans may face the problem of destabilizing dynamic coupling effects arising between linked body segments. The state of the art solutions in robotics are full state feedback controllers. For human hip-ankle coordination, a more parsimonious and theoretically stable alternative to the robotics solution has been suggested in terms of the Eigenmovement (EM) control. Eigenmovements are kinematic synergies designed to describe the multi DoF system, and its control, with a set of independent, and hence coupling-free, scalar equations. This paper investigates whether the EM alternative shows “real-world robustness” against noisy and inaccurate sensors, mechanical non-linearities such as dead zones, and human-like feedback time delays when controlling hip-ankle movements of a balancing humanoid robot. The EM concept and the EM controller are introduced, the robot's dynamics are identified using a biomechanical approach, and robot tests are performed in a human posture control laboratory. The tests show that the EM controller provides stable control of the robot with proactive (“voluntary”) movements and reactive balancing of stance during support surface tilts and translations. Although a preliminary robot-human comparison reveals similarities and differences, we conclude (i) the Eigenmovement concept is a valid candidate when different concepts of human sensorimotor control are considered, and (ii) that human-inspired robot experiments may help to decide in future the choice among the candidates and to improve the design of humanoid robots and robotic rehabilitation devices. PMID:28487646

Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements

NASA Astrophysics Data System (ADS)

Sen, Sangita; Shee, Avijit; Mukherjee, Debashis

2018-02-01

The orbital relaxation attendant on ionization is particularly important for the core electron ionization potential (core IP) of molecules. The Unitary Group Adapted State Universal Coupled Cluster (UGA-SUMRCC) theory, recently formulated and implemented by Sen et al. [J. Chem. Phys. 137, 074104 (2012)], is very effective in capturing orbital relaxation accompanying ionization or excitation of both the core and the valence electrons [S. Sen et al., Mol. Phys. 111, 2625 (2013); A. Shee et al., J. Chem. Theory Comput. 9, 2573 (2013)] while preserving the spin-symmetry of the target states and using the neutral closed-shell spatial orbitals of the ground state. Our Ansatz invokes a normal-ordered exponential representation of spin-free cluster-operators. The orbital relaxation induced by a specific set of cluster operators in our Ansatz is good enough to eliminate the need for different sets of orbitals for the ground and the core-ionized states. We call the single configuration state function (CSF) limit of this theory the Unitary Group Adapted Open-Shell Coupled Cluster (UGA-OSCC) theory. The aim of this paper is to comprehensively explore the efficacy of our Ansatz to describe orbital relaxation, using both theoretical analysis and numerical performance. Whenever warranted, we also make appropriate comparisons with other coupled-cluster theories. A physically motivated truncation of the chains of spin-free T-operators is also made possible by the normal-ordering, and the operational resemblance to single reference coupled-cluster theory allows easy implementation. Our test case is the prediction of the 1s core IP of molecules containing a single light- to medium-heavy nucleus and thus, in addition to demonstrating the orbital relaxation, we have addressed the scalar relativistic effects on the accuracy of the IPs by using a hierarchy of spin-free Hamiltonians in conjunction with our theory. Additionally, the contribution of the spin-free component of the two-electron Gaunt term, not usually taken into consideration, has been estimated at the Self-Consistent Field (ΔSCF) level and is found to become increasingly important and eventually quite prominent for molecules with third period atoms and below. The accuracies of the IPs computed using UGA-OSCC are found to be of the same order as the Coupled Cluster Singles Doubles (ΔCCSD) values while being free from spin contamination. Since the UGA-OSCC uses a common set of orbitals for the ground state and the ion, it obviates the need of two N5 AO to MO transformation in contrast to the ΔCCSD method.

Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements.

PubMed

Sen, Sangita; Shee, Avijit; Mukherjee, Debashis

2018-02-07

The orbital relaxation attendant on ionization is particularly important for the core electron ionization potential (core IP) of molecules. The Unitary Group Adapted State Universal Coupled Cluster (UGA-SUMRCC) theory, recently formulated and implemented by Sen et al. [J. Chem. Phys. 137, 074104 (2012)], is very effective in capturing orbital relaxation accompanying ionization or excitation of both the core and the valence electrons [S. Sen et al., Mol. Phys. 111, 2625 (2013); A. Shee et al., J. Chem. Theory Comput. 9, 2573 (2013)] while preserving the spin-symmetry of the target states and using the neutral closed-shell spatial orbitals of the ground state. Our Ansatz invokes a normal-ordered exponential representation of spin-free cluster-operators. The orbital relaxation induced by a specific set of cluster operators in our Ansatz is good enough to eliminate the need for different sets of orbitals for the ground and the core-ionized states. We call the single configuration state function (CSF) limit of this theory the Unitary Group Adapted Open-Shell Coupled Cluster (UGA-OSCC) theory. The aim of this paper is to comprehensively explore the efficacy of our Ansatz to describe orbital relaxation, using both theoretical analysis and numerical performance. Whenever warranted, we also make appropriate comparisons with other coupled-cluster theories. A physically motivated truncation of the chains of spin-free T-operators is also made possible by the normal-ordering, and the operational resemblance to single reference coupled-cluster theory allows easy implementation. Our test case is the prediction of the 1s core IP of molecules containing a single light- to medium-heavy nucleus and thus, in addition to demonstrating the orbital relaxation, we have addressed the scalar relativistic effects on the accuracy of the IPs by using a hierarchy of spin-free Hamiltonians in conjunction with our theory. Additionally, the contribution of the spin-free component of the two-electron Gaunt term, not usually taken into consideration, has been estimated at the Self-Consistent Field (ΔSCF) level and is found to become increasingly important and eventually quite prominent for molecules with third period atoms and below. The accuracies of the IPs computed using UGA-OSCC are found to be of the same order as the Coupled Cluster Singles Doubles (ΔCCSD) values while being free from spin contamination. Since the UGA-OSCC uses a common set of orbitals for the ground state and the ion, it obviates the need of two N 5 AO to MO transformation in contrast to the ΔCCSD method.

Using general and specific combining ability to further advance strawberry (Fragaria sp.) breeding

USDA-ARS?s Scientific Manuscript database

Strawberry is one of the five fruit crops included in the USDA-funded multi-institutionaland trans-disciplinary project, “RosBREED: Enabling Marker-Assisted Breeding in Rosaceae”. A Crop Reference Set (CRS) was developed of 900 genotypes and seedlings from 40 crosses representing the breadth of rele...

MIMO signal progressing with RLSCMA algorithm for multi-mode multi-core optical transmission system

NASA Astrophysics Data System (ADS)

Bi, Yuan; Liu, Bo; Zhang, Li-jia; Xin, Xiang-jun; Zhang, Qi; Wang, Yong-jun; Tian, Qing-hua; Tian, Feng; Mao, Ya-ya

2018-01-01

In the process of transmitting signals of multi-mode multi-core fiber, there will be mode coupling between modes. The mode dispersion will also occur because each mode has different transmission speed in the link. Mode coupling and mode dispersion will cause damage to the useful signal in the transmission link, so the receiver needs to deal received signal with digital signal processing, and compensate the damage in the link. We first analyzes the influence of mode coupling and mode dispersion in the process of transmitting signals of multi-mode multi-core fiber, then presents the relationship between the coupling coefficient and dispersion coefficient. Then we carry out adaptive signal processing with MIMO equalizers based on recursive least squares constant modulus algorithm (RLSCMA). The MIMO equalization algorithm offers adaptive equalization taps according to the degree of crosstalk in cores or modes, which eliminates the interference among different modes and cores in space division multiplexing(SDM) transmission system. The simulation results show that the distorted signals are restored efficiently with fast convergence speed.

Improved noise-adding radiometer for microwave receivers

NASA Technical Reports Server (NTRS)

Batelaan, P. D.; Stelzried, C. T.; Goldstein, R. M.

1973-01-01

Use of input switch and noise reference standard is avoided by using noise-adding technique. Excess noise from solid state noise-diode is coupled into receiver through directional coupler and square-wave modulated at low rate. High sensitivity receivers for radioastronomy applications are utilized with greater confidence in stability of radiometer.

Positioning system for single or multi-axis sensitive instrument calibration and calibration system for use therewith

NASA Technical Reports Server (NTRS)

Finley, Tom D. (Inventor); Parker, Peter A. (Inventor)

2008-01-01

A positioning and calibration system are provided for use in calibrating a single or multi axis sensitive instrument, such as an inclinometer. The positioning system includes a positioner that defines six planes of tangential contact. A mounting region within the six planes is adapted to have an inclinometer coupled thereto. The positioning system also includes means for defining first and second flat surfaces that are approximately perpendicular to one another with the first surface adapted to be oriented relative to a local or induced reference field of interest to the instrument being calibrated, such as a gravitational vector. The positioner is positioned such that one of its six planes tangentially rests on the first flat surface and another of its six planes tangentially contacts the second flat surface. A calibration system is formed when the positioning system is used with a data collector and processor.

Chimera Type Behavior in Nonlocal Coupling System with Two Different Inherent Frequencies

NASA Astrophysics Data System (ADS)

Lin, Larry; Li, Ping-Cheng; Tseng, Hseng-Che

2014-03-01

From the research of Kuramoto and Strogatz, arrays of identical oscillators can display a remarkable pattern, named chimera state, in which phase-locked oscillators coexist with drifting ones in nonlocal coupling oscillator system. We consider further in this study, two groups of oscillators with different inherent frequencies and arrange them in a ring. When the difference of the inherent frequencies is within some specific parameter range, oscillators of nonlocal coupling system show two distinct chimera states. When the parameter value exceeds some threshold value, two chimera states disappear. They show different features. The statistical dynamic behavior of the system can be described by Kuramoto theory.

Towards a heralded eigenstate-preserving measurement of multi-qubit parity in circuit QED

NASA Astrophysics Data System (ADS)

Huembeli, Patrick; Nigg, Simon E.

2017-07-01

Eigenstate-preserving multi-qubit parity measurements lie at the heart of stabilizer quantum error correction, which is a promising approach to mitigate the problem of decoherence in quantum computers. In this work we explore a high-fidelity, eigenstate-preserving parity readout for superconducting qubits dispersively coupled to a microwave resonator, where the parity bit is encoded in the amplitude of a coherent state of the resonator. Detecting photons emitted by the resonator via a current biased Josephson junction yields information about the parity bit. We analyze theoretically the measurement back action in the limit of a strongly coupled fast detector and show that in general such a parity measurement, while approximately quantum nondemolition is not eigenstate preserving. To remediate this shortcoming we propose a simple dynamical decoupling technique during photon detection, which greatly reduces decoherence within a given parity subspace. Furthermore, by applying a sequence of fast displacement operations interleaved with the dynamical decoupling pulses, the natural bias of this binary detector can be efficiently suppressed. Finally, we introduce the concept of a heralded parity measurement, where a detector click guarantees successful multi-qubit parity detection even for finite detection efficiency.

An Investigation of Land-Atmosphere Coupling from Local to Regional Scales

NASA Astrophysics Data System (ADS)

Brunsell, N. A.; Van Vleck, E.; Rahn, D. A.

2017-12-01

The exchanges of mass and energy between the surface and atmosphere have been shown to depend upon both local and regional climatic influences. However, the degree of control exerted by the land surface on the coupling metrics is not well understood. In particular, we lack an understanding of the relationship between the local microclimate of a site and the regional forces responsible for land-atmosphere coupling. To address this, we investigate a series of metrics calculated from eddy covariance data and ceilometer data, land surface modeling and remotely sensed observations in the central United States to diagnose these interactions and predict the change from one coupling regime (e.g. wet/dry coupling) to another state. The stability of the coupling is quantified using a Lyapunov exponent based methodology. Through the use of a wavelet information theoretic approach, we isolate the roles local energy partitioning, as well as the temperature and moisture gradients on controlling and changing the coupling regime. Taking a multi-scale observational approach, we first examine the relationship at the tower scale. Using land surface models, we quantify to what extent current models are capable of properly diagnosing the dynamics of the coupling regime. In particular, we focus on the role of the surface moisture and vegetation to initiate and maintain precipitation feedbacks. We extend this analysis to the regional scale by utilizing reanalysis and remotely sensed observations. Thus, we are able to quantify the changes in observed coupling patterns with linkages to local interactions to address the question of the local control that the surface exerts over the maintenance of land-atmosphere coupling.

Time-resolved multi-mass ion imaging: Femtosecond UV-VUV pump-probe spectroscopy with the PImMS camera.

PubMed

Forbes, Ruaridh; Makhija, Varun; Veyrinas, Kévin; Stolow, Albert; Lee, Jason W L; Burt, Michael; Brouard, Mark; Vallance, Claire; Wilkinson, Iain; Lausten, Rune; Hockett, Paul

2017-07-07

The Pixel-Imaging Mass Spectrometry (PImMS) camera allows for 3D charged particle imaging measurements, in which the particle time-of-flight is recorded along with (x, y) position. Coupling the PImMS camera to an ultrafast pump-probe velocity-map imaging spectroscopy apparatus therefore provides a route to time-resolved multi-mass ion imaging, with both high count rates and large dynamic range, thus allowing for rapid measurements of complex photofragmentation dynamics. Furthermore, the use of vacuum ultraviolet wavelengths for the probe pulse allows for an enhanced observation window for the study of excited state molecular dynamics in small polyatomic molecules having relatively high ionization potentials. Herein, preliminary time-resolved multi-mass imaging results from C 2 F 3 I photolysis are presented. The experiments utilized femtosecond VUV and UV (160.8 nm and 267 nm) pump and probe laser pulses in order to demonstrate and explore this new time-resolved experimental ion imaging configuration. The data indicate the depth and power of this measurement modality, with a range of photofragments readily observed, and many indications of complex underlying wavepacket dynamics on the excited state(s) prepared.

RF tissue-heating near metallic implants during magnetic resonance examinations: an approach in the ac limit.

PubMed

Ballweg, Verena; Eibofner, Frank; Graf, Hansjorg

2011-10-01

State of the art to access radiofrequency (RF) heating near implants is computer modeling of the devices and solving Maxwell's equations for the specific setup. For a set of input parameters, a fixed result is obtained. This work presents a theoretical approach in the alternating current (ac) limit, which can potentially render closed formulas for the basic behavior of tissue heating near metallic structures. Dedicated experiments were performed to support the theory. For the ac calculations, the implant was modeled as an RLC parallel circuit, with L being the secondary of a transformer and the RF transmission coil being its primary. Parameters influencing coupling, power matching, and specific absorption rate (SAR) were determined and formula relations were established. Experiments on a copper ring with a radial gap as capacitor for inductive coupling (at 1.5 T) and on needles for capacitive coupling (at 3 T) were carried out. The temperature rise in the embedding dielectric was observed as a function of its specific resistance using an infrared (IR) camera. Closed formulas containing the parameters of the setup were obtained for the frequency dependence of the transmitted power at fixed load resistance, for the calculation of the resistance for optimum power transfer, and for the calculation of the transmitted power in dependence of the load resistance. Good qualitative agreement was found between the course of the experimentally obtained heating curves and the theoretically determined power curves. Power matching revealed as critical parameter especially if the sample was resonant close to the Larmor frequency. The presented ac approach to RF heating near an implant, which mimics specific values for R, L, and C, allows for closed formulas to estimate the potential of RF energy transfer. A first reference point for worst-case determination in MR testing procedures can be obtained. Numerical approaches, necessary to determine spatially resolved heating maps, can be supported.

Continuous-Time Bilinear System Identification

NASA Technical Reports Server (NTRS)

Juang, Jer-Nan

2003-01-01

The objective of this paper is to describe a new method for identification of a continuous-time multi-input and multi-output bilinear system. The approach is to make judicious use of the linear-model properties of the bilinear system when subjected to a constant input. Two steps are required in the identification process. The first step is to use a set of pulse responses resulting from a constant input of one sample period to identify the state matrix, the output matrix, and the direct transmission matrix. The second step is to use another set of pulse responses with the same constant input over multiple sample periods to identify the input matrix and the coefficient matrices associated with the coupling terms between the state and the inputs. Numerical examples are given to illustrate the concept and the computational algorithm for the identification method.

Stimulus-induced transitions between spike-wave discharges and spindles with the modulation of thalamic reticular nucleus.

PubMed

Fan, Denggui; Wang, Qingyun; Su, Jianzhong; Xi, Hongguang

2017-12-01

It is believed that thalamic reticular nucleus (TRN) controls spindles and spike-wave discharges (SWD) in seizure or sleeping processes. The dynamical mechanisms of spatiotemporal evolutions between these two types of activity, however, are not well understood. In light of this, we first use a single-compartment thalamocortical neural field model to investigate the effects of TRN on occurrence of SWD and its transition. Results show that the increasing inhibition from TRN to specific relay nuclei (SRN) can lead to the transition of system from SWD to slow-wave oscillation. Specially, it is shown that stimulations applied in the cortical neuronal populations can also initiate the SWD and slow-wave oscillation from the resting states under the typical inhibitory intensity from TRN to SRN. Then, we expand into a 3-compartment coupled thalamocortical model network in linear and circular structures, respectively, to explore the spatiotemporal evolutions of wave states in different compartments. The main results are: (i) for the open-ended model network, SWD induced by stimulus in the first compartment can be transformed into sleep-like slow UP-DOWN and spindle states as it propagates into the downstream compartments; (ii) for the close-ended model network, weak stimulations performed in the first compartment can result in the consistent experimentally observed spindle oscillations in all three compartments; in contrast, stronger periodic single-pulse stimulations applied in the first compartment can induce periodic transitions between SWD and spindle oscillations. Detailed investigations reveal that multi-attractor coexistence mechanism composed of SWD, spindles and background state underlies these state evolutions. What's more, in order to demonstrate the state evolution stability with respect to the topological structures of neural network, we further expand the 3-compartment coupled network into 10-compartment coupled one, with linear and circular structures, and nearest-neighbor (NN) coupled network as well as its realization of small-world (SW) topology via random rewiring, respectively. Interestingly, for the cases of linear and circular connetivities, qualitatively similar results were obtained in addition to the more irregularity of firings. However, SWD can be eventually transformed into the consistent low-amplitude oscillations for both NN and SW networks. In particular, SWD evolves into the slow spindling oscillations and background tonic oscillations within the NN and SW network, respectively. Our modeling and simulation studies highlight the effect of network topology in the evolutions of SWD and spindling oscillations, which provides new insights into the mechanisms of cortical seizures development.

Production and testing of the ENEA-Bologna VITJEFF32.BOLIB (JEFF-3.2) multi-group (199 n + 42 γ) cross section library in AMPX format for nuclear fission applications

NASA Astrophysics Data System (ADS)

Pescarini, Massimo; Orsi, Roberto; Frisoni, Manuela

2017-09-01

The ENEA-Bologna Nuclear Data Group produced the VITJEFF32.BOLIB multi-group coupled neutron/photon (199 n + 42 γ) cross section library in AMPX format, based on the OECD-NEA Data Bank JEFF-3.2 evaluated nuclear data library. VITJEFF32.BOLIB was conceived for nuclear fission applications as European counterpart of the ORNL VITAMIN-B7 similar library (ENDF/B-VII.0 data). VITJEFF32.BOLIB has the same neutron and photon energy group structure as the former ORNL VITAMIN-B6 reference library (ENDF/B-VI.3 data) and was produced using similar data processing methodologies, based on the LANL NJOY-2012.53 nuclear data processing system for the generation of the nuclide cross section data files in GENDF format. Then the ENEA-Bologna 2007 Revision of the ORNL SCAMPI nuclear data processing system was used for the conversion into the AMPX format. VITJEFF32.BOLIB contains processed cross section data files for 190 nuclides, obtained through the Bondarenko (f-factor) method for the treatment of neutron resonance self-shielding and temperature effects. Collapsed working libraries of self-shielded cross sections in FIDO-ANISN format, used by the deterministic transport codes of the ORNL DOORS system, can be generated from VITJEFF32.BOLIB through the cited SCAMPI version. This paper describes the methodology and specifications of the data processing performed and presents some results of the VITJEFF32.BOLIB validation.

Multi-Sensor Data Integration Using Deep Learning for Characterization of Defects in Steel Elements †

PubMed Central

2018-01-01

Nowadays, there is a strong demand for inspection systems integrating both high sensitivity under various testing conditions and advanced processing allowing automatic identification of the examined object state and detection of threats. This paper presents the possibility of utilization of a magnetic multi-sensor matrix transducer for characterization of defected areas in steel elements and a deep learning based algorithm for integration of data and final identification of the object state. The transducer allows sensing of a magnetic vector in a single location in different directions. Thus, it enables detecting and characterizing any material changes that affect magnetic properties regardless of their orientation in reference to the scanning direction. To assess the general application capability of the system, steel elements with rectangular-shaped artificial defects were used. First, a database was constructed considering numerical and measurements results. A finite element method was used to run a simulation process and provide transducer signal patterns for different defect arrangements. Next, the algorithm integrating responses of the transducer collected in a single position was applied, and a convolutional neural network was used for implementation of the material state evaluation model. Then, validation of the obtained model was carried out. In this paper, the procedure for updating the evaluated local state, referring to the neighboring area results, is presented. Finally, the results and future perspective are discussed. PMID:29351215

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

Perdikaris, Paris, E-mail: parisp@mit.edu; Grinberg, Leopold, E-mail: leopoldgrinberg@us.ibm.com; Karniadakis, George Em, E-mail: george-karniadakis@brown.edu

The aim of this work is to present an overview of recent advances in multi-scale modeling of brain blood flow. In particular, we present some approaches that enable the in silico study of multi-scale and multi-physics phenomena in the cerebral vasculature. We discuss the formulation of continuum and atomistic modeling approaches, present a consistent framework for their concurrent coupling, and list some of the challenges that one needs to overcome in achieving a seamless and scalable integration of heterogeneous numerical solvers. The effectiveness of the proposed framework is demonstrated in a realistic case involving modeling the thrombus formation process takingmore » place on the wall of a patient-specific cerebral aneurysm. This highlights the ability of multi-scale algorithms to resolve important biophysical processes that span several spatial and temporal scales, potentially yielding new insight into the key aspects of brain blood flow in health and disease. Finally, we discuss open questions in multi-scale modeling and emerging topics of future research.« less

Multiscale modeling and simulation of brain blood flow

NASA Astrophysics Data System (ADS)

Perdikaris, Paris; Grinberg, Leopold; Karniadakis, George Em

2016-02-01

The aim of this work is to present an overview of recent advances in multi-scale modeling of brain blood flow. In particular, we present some approaches that enable the in silico study of multi-scale and multi-physics phenomena in the cerebral vasculature. We discuss the formulation of continuum and atomistic modeling approaches, present a consistent framework for their concurrent coupling, and list some of the challenges that one needs to overcome in achieving a seamless and scalable integration of heterogeneous numerical solvers. The effectiveness of the proposed framework is demonstrated in a realistic case involving modeling the thrombus formation process taking place on the wall of a patient-specific cerebral aneurysm. This highlights the ability of multi-scale algorithms to resolve important biophysical processes that span several spatial and temporal scales, potentially yielding new insight into the key aspects of brain blood flow in health and disease. Finally, we discuss open questions in multi-scale modeling and emerging topics of future research.

The roles of 4f- and 5f-orbitals in bonding: A magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study

DOE PAGES

Lukens, Wayne W.; Speldrich, Manfred; Yang, Ping; ...

2016-05-31

The electronic structures of 4f 3/5f 3 Cp" 3M and Cp" 3M·alkylisocyanide complexes, where Cp" is 1,3-bis-(trimethylsilyl)cyclopentadienyl, are explored with a focus on the splitting of the f-orbitals, which provides information about the strengths of the metal–ligand interactions. While the f-orbital splitting in many lanthanide complexes has been reported in detail, experimental determination of the f-orbital splitting in actinide complexes remains rare in systems other than halide and oxide compounds, since the experimental approach, crystal field analysis, is generally significantly more difficult for actinide complexes than for lanthanide complexes. In this study, a set of analogous neodymium(III) and uranium(III) tris-cyclopentadienylmore » complexes and their isocyanide adducts was characterized by electron paramagnetic resonance (EPR) spectroscopy and magnetic susceptibility. The crystal field model was parameterized by combined fitting of EPR and susceptibility data, yielding an accurate description of f-orbital splitting. The isocyanide derivatives were also studied using density functional theory, resulting in f-orbital splitting that is consistent with crystal field fitting, and by multi-reference wavefunction calculations that support the electronic structure analysis derived from the crystal-field calculations. The results highlight that the 5f-orbitals, but not the 4f-orbitals, are significantly involved in bonding to the isocyanide ligands. The main interaction between isocyanide ligand and the metal center is a σ-bond, with additional 5f to π* donation for the uranium complexes. As a result, while interaction with the isocyanide π*-orbitals lowers the energies of the 5f xz2 and 5f yz2-orbitals, spin–orbit coupling greatly reduces the population of 5f xz2 and 5f yz2 in the ground state.« less

A Synthetic MUC1 Anticancer Vaccine Containing Mannose Ligands for Targeting Macrophages and Dendritic Cells.

PubMed

Glaffig, Markus; Stergiou, Natascha; Hartmann, Sebastian; Schmitt, Edgar; Kunz, Horst

2018-01-08

A MUC1 anticancer vaccine equipped with covalently linked divalent mannose ligands was found to improve the antigen uptake and presentation by targeting mannose-receptor-positive macrophages and dendritic cells. It induced much stronger specific IgG immune responses in mice than the non-mannosylated reference vaccine. Mannose coupling also led to increased numbers of macrophages, dendritic cells, and CD4 + T cells in the local lymph organs. Comparison of di- and tetravalent mannose ligands revealed an increased binding of the tetravalent version, suggesting that higher valency improves binding to the mannose receptor. The mannose-coupled vaccine and the non-mannosylated reference vaccine induced IgG antibodies that exhibited similar binding to human breast tumor cells. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Direct-to-digital holography and holovision

DOEpatents

Thomas, Clarence E.; Baylor, Larry R.; Hanson, Gregory R.; Rasmussen, David A.; Voelkl, Edgar; Castracane, James; Simkulet, Michelle; Clow, Lawrence

2000-01-01

Systems and methods for direct-to-digital holography are described. An apparatus includes a laser; a beamsplitter optically coupled to the laser; a reference beam mirror optically coupled to the beamsplitter; an object optically coupled to the beamsplitter, a focusing lens optically coupled to both the reference beam mirror and the object; and a digital recorder optically coupled to the focusing lens. A reference beam is incident upon the reference beam mirror at a non-normal angle, and the reference beam and an object beam are focused by the focusing lens at a focal plane of the digital recorder to form an image. The systems and methods provide advantages in that computer assisted holographic measurements can be made.

Virtual mask digital electron beam lithography

DOEpatents

Baylor, L.R.; Thomas, C.E.; Voelkl, E.; Moore, J.A.; Simpson, M.L.; Paulus, M.J.

1999-04-06

Systems and methods for direct-to-digital holography are described. An apparatus includes a laser; a beamsplitter optically coupled to the laser; a reference beam mirror optically coupled to the beamsplitter; an object optically coupled to the beamsplitter, a focusing lens optically coupled to both the reference beam mirror and the object; and a digital recorder optically coupled to the focusing lens. A reference beam is incident upon the reference beam mirror at a non-normal angle, and the reference beam and an object beam are focused by the focusing lens at a focal plane of the digital recorder to form an image. The systems and methods provide advantages in that computer assisted holographic measurements can be made. 5 figs.

Virtual mask digital electron beam lithography

DOEpatents

Baylor, Larry R.; Thomas, Clarence E.; Voelkl, Edgar; Moore, James A.; Simpson, Michael L.; Paulus, Michael J.

1999-01-01

Systems and methods for direct-to-digital holography are described. An apparatus includes a laser; a beamsplitter optically coupled to the laser; a reference beam mirror optically coupled to the beamsplitter; an object optically coupled to the beamsplitter, a focusing lens optically coupled to both the reference beam mirror and the object; and a digital recorder optically coupled to the focusing lens. A reference beam is incident upon the reference beam mirror at a non-normal angle, and the reference beam and an object beam are focused by the focusing lens at a focal plane of the digital recorder to form an image. The systems and methods provide advantages in that computer assisted holographic measurements can be made.

Fast generation of three-qubit Greenberger-Horne-Zeilinger state based on the Lewis-Riesenfeld invariants in coupled cavities.

PubMed

Huang, Xiao-Bin; Chen, Ye-Hong; Wang, Zhe

2016-05-24

In this paper, we propose an efficient scheme to fast generate three-qubit Greenberger-Horne-Zeilinger (GHZ) state by constructing shortcuts to adiabatic passage (STAP) based on the "Lewis-Riesenfeld (LR) invariants" in spatially separated cavities connected by optical fibers. Numerical simulations illustrate that the scheme is not only fast, but robust against the decoherence caused by atomic spontaneous emission, cavity losses and the fiber photon leakages. This might be useful to realize fast and noise-resistant quantum information processing for multi-qubit systems.

Communication scheme using a hyperchaotic semiconductor laser model: Chaos shift key revisited

NASA Astrophysics Data System (ADS)

Fataf, N. A. A.; Palit, Sanjay Kumar; Mukherjee, Sayan; Said, M. R. M.; Son, Doan Hoai; Banerjee, Santo

2017-11-01

Based on the Maxwell-Bloch equations, we considered a five-dimensional ODE system, describing the dynamics of a semiconductor laser. The system has rich dynamics with multi-periodic, chaotic and hyperchaotic states. In this analysis, we have investigated the hyperchaotic nature of the aforesaid model and proposed a communication scheme, the generalized form of chaos shift keys, where the coupled systems do not need to be in the synchronized state. The results are implemented with the hyperchaotic laser model followed by a comprehensive security analysis.

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

PubMed

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

2011-11-14

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

Modified chloride diffusion model for concrete under the coupling effect of mechanical load and chloride salt environment

NASA Astrophysics Data System (ADS)

Lei, Mingfeng; Lin, Dayong; Liu, Jianwen; Shi, Chenghua; Ma, Jianjun; Yang, Weichao; Yu, Xiaoniu

2018-03-01

For the purpose of investigating lining concrete durability, this study derives a modified chloride diffusion model for concrete based on the odd continuation of boundary conditions and Fourier transform. In order to achieve this, the linear stress distribution on a sectional structure is considered, detailed procedures and methods are presented for model verification and parametric analysis. Simulation results show that the chloride diffusion model can reflect the effects of linear stress distribution of the sectional structure on the chloride diffusivity with reliable accuracy. Along with the natural environmental characteristics of practical engineering structures, reference value ranges of model parameters are provided. Furthermore, a chloride diffusion model is extended for the consideration of multi-factor coupling of linear stress distribution, chloride concentration and diffusion time. Comparison between model simulation and typical current research results shows that the presented model can produce better considerations with a greater universality.

Submicron multi-bunch BPM for CLIC

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

Schmickler, H.; Soby, L.; /CERN

2010-08-01

A common-mode free cavity BPM is currently under development at Fermilab within the ILC-CLIC collaboration. This monitor will be operated in a CLIC Main Linac multi-bunch regime, and needs to provide both, high spatial and time resolution. We present the design concept, numerical analysis, investigation on tolerances and error effects, as well as simulations on the signal response applying a multi-bunch stimulus. The proposed CERN linear collider (CLIC) requires a very precise measurement of beam trajectory to preserve the low emittance when transporting the beam through the Main Linac. An energy chirp within the bunch train will be applied tomore » measure and minimize the dispersion effects, which require high resolution (in both, time and space) beam position monitors (BPM) along the beam-line. We propose a low-Q waveguide loaded TM{sub 110} dipole mode cavity as BPM, which is complemented by a TM{sub 010} monopole mode resonator of same resonant frequency for reference signal purposes. The design is based on a well known TM{sub 110} selective mode coupling idea.« less

Accurate bond energies of hydrocarbons from complete basis set extrapolated multi-reference singles and doubles configuration interaction.

PubMed

Oyeyemi, Victor B; Pavone, Michele; Carter, Emily A

2011-12-09

Quantum chemistry has become one of the most reliable tools for characterizing the thermochemical underpinnings of reactions, such as bond dissociation energies (BDEs). The accurate prediction of these particular properties (BDEs) are challenging for ab initio methods based on perturbative corrections or coupled cluster expansions of the single-determinant Hartree-Fock wave function: the processes of bond breaking and forming are inherently multi-configurational and require an accurate description of non-dynamical electron correlation. To this end, we present a systematic ab initio approach for computing BDEs that is based on three components: 1) multi-reference single and double excitation configuration interaction (MRSDCI) for the electronic energies; 2) a two-parameter scheme for extrapolating MRSDCI energies to the complete basis set limit; and 3) DFT-B3LYP calculations of minimum-energy structures and vibrational frequencies to account for zero point energy and thermal corrections. We validated our methodology against a set of reliable experimental BDE values of CC and CH bonds of hydrocarbons. The goal of chemical accuracy is achieved, on average, without applying any empirical corrections to the MRSDCI electronic energies. We then use this composite scheme to make predictions of BDEs in a large number of hydrocarbon molecules for which there are no experimental data, so as to provide needed thermochemical estimates for fuel molecules. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Singlet-paired coupled cluster theory for open shells

NASA Astrophysics Data System (ADS)

Gomez, John A.; Henderson, Thomas M.; Scuseria, Gustavo E.

2016-06-01

Restricted single-reference coupled cluster theory truncated to single and double excitations accurately describes weakly correlated systems, but often breaks down in the presence of static or strong correlation. Good coupled cluster energies in the presence of degeneracies can be obtained by using a symmetry-broken reference, such as unrestricted Hartree-Fock, but at the cost of good quantum numbers. A large body of work has shown that modifying the coupled cluster ansatz allows for the treatment of strong correlation within a single-reference, symmetry-adapted framework. The recently introduced singlet-paired coupled cluster doubles (CCD0) method is one such model, which recovers correct behavior for strong correlation without requiring symmetry breaking in the reference. Here, we extend singlet-paired coupled cluster for application to open shells via restricted open-shell singlet-paired coupled cluster singles and doubles (ROCCSD0). The ROCCSD0 approach retains the benefits of standard coupled cluster theory and recovers correct behavior for strongly correlated, open-shell systems using a spin-preserving ROHF reference.

Generalized classes of continuous symmetries in two-mode Dicke models

NASA Astrophysics Data System (ADS)

Moodie, Ryan I.; Ballantine, Kyle E.; Keeling, Jonathan

2018-03-01

As recently realized experimentally [Nature (London) 543, 87 (2017), 10.1038/nature21067], one can engineer models with continuous symmetries by coupling two cavity modes to trapped atoms via a Raman pumping geometry. Considering specifically cases where internal states of the atoms couple to the cavity, we show an extended range of parameters for which continuous symmetry breaking can occur, and we classify the distinct steady states and time-dependent states that arise for different points in this extended parameter regime.

Experimental study of firing death in a network of chaotic FitzHugh-Nagumo neurons

NASA Astrophysics Data System (ADS)

Ciszak, Marzena; Euzzor, Stefano; Arecchi, F. Tito; Meucci, Riccardo

2013-02-01

The FitzHugh-Nagumo neurons driven by a periodic forcing undergo a period-doubling route to chaos and a transition to mixed-mode oscillations. When coupled, their dynamics tend to be synchronized. We show that the chaotically spiking neurons change their internal dynamics to subthreshold oscillations, the phenomenon referred to as firing death. These dynamical changes are observed below the critical coupling strength at which the transition to full chaotic synchronization occurs. Moreover, we find various dynamical regimes in the subthreshold oscillations, namely, regular, quasiperiodic, and chaotic states. We show numerically that these dynamical states may coexist with large-amplitude spiking regimes and that this coexistence is characterized by riddled basins of attraction. The reported results are obtained for neurons implemented in the electronic circuits as well as for the model equations. Finally, we comment on the possible scenarios where the coupling-induced firing death could play an important role in biological systems.

Medium-range reference evapotranspiration forecasts for the contiguous United States based on multi-model numerical weather predictions

NASA Astrophysics Data System (ADS)

Medina, Hanoi; Tian, Di; Srivastava, Puneet; Pelosi, Anna; Chirico, Giovanni B.

2018-07-01

Reference evapotranspiration (ET0) plays a fundamental role in agronomic, forestry, and water resources management. Estimating and forecasting ET0 have long been recognized as a major challenge for researchers and practitioners in these communities. This work explored the potential of multiple leading numerical weather predictions (NWPs) for estimating and forecasting summer ET0 at 101 U.S. Regional Climate Reference Network stations over nine climate regions across the contiguous United States (CONUS). Three leading global NWP model forecasts from THORPEX Interactive Grand Global Ensemble (TIGGE) dataset were used in this study, including the single model ensemble forecasts from the European Centre for Medium-Range Weather Forecasts (EC), the National Centers for Environmental Prediction Global Forecast System (NCEP), and the United Kingdom Meteorological Office forecasts (MO), as well as multi-model ensemble forecasts from the combinations of these NWP models. A regression calibration was employed to bias correct the ET0 forecasts. Impact of individual forecast variables on ET0 forecasts were also evaluated. The results showed that the EC forecasts provided the least error and highest skill and reliability, followed by the MO and NCEP forecasts. The multi-model ensembles constructed from the combination of EC and MO forecasts provided slightly better performance than the single model EC forecasts. The regression process greatly improved ET0 forecast performances, particularly for the regions involving stations near the coast, or with a complex orography. The performance of EC forecasts was only slightly influenced by the size of the ensemble members, particularly at short lead times. Even with less ensemble members, EC still performed better than the other two NWPs. Errors in the radiation forecasts, followed by those in the wind, had the most detrimental effects on the ET0 forecast performances.

Automated multi-lesion detection for referable diabetic retinopathy in indigenous health care.

PubMed

Pires, Ramon; Carvalho, Tiago; Spurling, Geoffrey; Goldenstein, Siome; Wainer, Jacques; Luckie, Alan; Jelinek, Herbert F; Rocha, Anderson

2015-01-01

Diabetic Retinopathy (DR) is a complication of diabetes mellitus that affects more than one-quarter of the population with diabetes, and can lead to blindness if not discovered in time. An automated screening enables the identification of patients who need further medical attention. This study aimed to classify retinal images of Aboriginal and Torres Strait Islander peoples utilizing an automated computer-based multi-lesion eye screening program for diabetic retinopathy. The multi-lesion classifier was trained on 1,014 images from the São Paulo Eye Hospital and tested on retinal images containing no DR-related lesion, single lesions, or multiple types of lesions from the Inala Aboriginal and Torres Strait Islander health care centre. The automated multi-lesion classifier has the potential to enhance the efficiency of clinical practice delivering diabetic retinopathy screening. Our program does not necessitate image samples for training from any specific ethnic group or population being assessed and is independent of image pre- or post-processing to identify retinal lesions. In this Aboriginal and Torres Strait Islander population, the program achieved 100% sensitivity and 88.9% specificity in identifying bright lesions, while detection of red lesions achieved a sensitivity of 67% and specificity of 95%. When both bright and red lesions were present, 100% sensitivity with 88.9% specificity was obtained. All results obtained with this automated screening program meet WHO standards for diabetic retinopathy screening.

Automated Multi-Lesion Detection for Referable Diabetic Retinopathy in Indigenous Health Care

PubMed Central

Pires, Ramon; Carvalho, Tiago; Spurling, Geoffrey; Goldenstein, Siome; Wainer, Jacques; Luckie, Alan; Jelinek, Herbert F.; Rocha, Anderson

2015-01-01

Diabetic Retinopathy (DR) is a complication of diabetes mellitus that affects more than one-quarter of the population with diabetes, and can lead to blindness if not discovered in time. An automated screening enables the identification of patients who need further medical attention. This study aimed to classify retinal images of Aboriginal and Torres Strait Islander peoples utilizing an automated computer-based multi-lesion eye screening program for diabetic retinopathy. The multi-lesion classifier was trained on 1,014 images from the São Paulo Eye Hospital and tested on retinal images containing no DR-related lesion, single lesions, or multiple types of lesions from the Inala Aboriginal and Torres Strait Islander health care centre. The automated multi-lesion classifier has the potential to enhance the efficiency of clinical practice delivering diabetic retinopathy screening. Our program does not necessitate image samples for training from any specific ethnic group or population being assessed and is independent of image pre- or post-processing to identify retinal lesions. In this Aboriginal and Torres Strait Islander population, the program achieved 100% sensitivity and 88.9% specificity in identifying bright lesions, while detection of red lesions achieved a sensitivity of 67% and specificity of 95%. When both bright and red lesions were present, 100% sensitivity with 88.9% specificity was obtained. All results obtained with this automated screening program meet WHO standards for diabetic retinopathy screening. PMID:26035836

Towards a converged barrier height for the entrance channel transition state of the N( 2D) + CH 4 reaction and its implication for the chemistry in Titan's atmosphere

NASA Astrophysics Data System (ADS)

Ouk, Chanda-Malis; Zvereva-Loëte, Natalia; Bussery-Honvault, Béatrice

2011-10-01

The N( 2D) + CH 4 reaction appears to be a key reaction for the chemistry of Titan's atmosphere, opening the door to nitrile formation as recently observed by the Cassini-Huygens mission. Faced to the controversy concerning the existence or not of a potential barrier for this reaction, we have carried out accurate ab initio calculations by means of multi-state multi-reference configuration interaction (MS-MR-SDCI) method. These calculations have been partially corrected for the size-consistency errors (SCE) by Davidson, Pople or AQCC corrections. We suggest a barrier height of 3.86 ± 0.84 kJ/mol, including ZPE, for the entrance transition state, in good agreement with the experimental value. Its implication in Titan's atmopsheric chemistry is discussed.

Cross-Modality Image Synthesis via Weakly Coupled and Geometry Co-Regularized Joint Dictionary Learning.

PubMed

Huang, Yawen; Shao, Ling; Frangi, Alejandro F

2018-03-01

Multi-modality medical imaging is increasingly used for comprehensive assessment of complex diseases in either diagnostic examinations or as part of medical research trials. Different imaging modalities provide complementary information about living tissues. However, multi-modal examinations are not always possible due to adversary factors, such as patient discomfort, increased cost, prolonged scanning time, and scanner unavailability. In additionally, in large imaging studies, incomplete records are not uncommon owing to image artifacts, data corruption or data loss, which compromise the potential of multi-modal acquisitions. In this paper, we propose a weakly coupled and geometry co-regularized joint dictionary learning method to address the problem of cross-modality synthesis while considering the fact that collecting the large amounts of training data is often impractical. Our learning stage requires only a few registered multi-modality image pairs as training data. To employ both paired images and a large set of unpaired data, a cross-modality image matching criterion is proposed. Then, we propose a unified model by integrating such a criterion into the joint dictionary learning and the observed common feature space for associating cross-modality data for the purpose of synthesis. Furthermore, two regularization terms are added to construct robust sparse representations. Our experimental results demonstrate superior performance of the proposed model over state-of-the-art methods.

Electrocatalytic cermet gas detector/sensor

DOEpatents

Vogt, Michael C.; Shoemarker, Erika L.; Fraioli, deceased, Anthony V.

1995-01-01

An electrocatalytic device for sensing gases. The gas sensing device includes a substrate layer, a reference electrode disposed on the substrate layer comprised of a nonstoichiometric chemical compound enabling oxygen diffusion therethrough, a lower reference electrode coupled to the reference electrode, a solid electrolyte coupled to the lower reference electrode and an upper catalytically active electrode coupled to the solid electrolyte.

Higgs couplings and new signals from Flavon-Higgs mixing effects within multi-scalar models

NASA Astrophysics Data System (ADS)

Diaz-Cruz, J. Lorenzo; Saldaña-Salazar, Ulises J.

2016-12-01

Testing the properties of the Higgs particle discovered at the LHC and searching for new physics signals, are some of the most important tasks of Particle Physics today. Current measurements of the Higgs couplings to fermions and gauge bosons, seem consistent with the Standard Model, and when taken as a function of the particle mass, should lay on a single line. However, in models with an extended Higgs sector the diagonal Higgs couplings to up-quarks, down-quarks and charged leptons, could lay on different lines, while non-diagonal flavor-violating Higgs couplings could appear too. We describe these possibilities within the context of multi-Higgs doublet models that employ the Froggatt-Nielsen (FN) mechanism to generate the Yukawa hierarchies. Furthermore, one of the doublets can be chosen to be of the inert type, which provides a viable dark matter candidate. The mixing of the Higgs doublets with the flavon field, can provide plenty of interesting signals, including: i) small corrections to the couplings of the SM-like Higgs, ii) exotic signals from the flavon fields, iii) new signatures from the heavy Higgs bosons. These aspects are studied within a specific model with 3 + 1 Higgs doublets and a singlet FN field. Constraints on the model are derived from the study of K and D mixing and the Higgs search at the LHC. For last, the implications from the latter aforementioned constraints to the FCNC top decay t → ch are presented too.

A model for helicopter guidance on spiral trajectories

NASA Technical Reports Server (NTRS)

Mendenhall, S.; Slater, G. L.

1980-01-01

A point mass model is developed for helicopter guidance on spiral trajectories. A fully coupled set of state equations is developed and perturbation equations suitable for 3-D and 4-D guidance are derived and shown to be amenable to conventional state variable feedback methods. Control variables are chosen to be the magnitude and orientation of the net rotor thrust. Using these variables reference controls for nonlevel accelerating trajectories are easily determined. The effects of constant wind are shown to require significant feedforward correction to some of the reference controls and to the time. Although not easily measured themselves, the controls variables chosen are shown to be easily related to the physical variables available in the cockpit.

Model-based framework for multi-axial real-time hybrid simulation testing

NASA Astrophysics Data System (ADS)

Fermandois, Gaston A.; Spencer, Billie F.

2017-10-01

Real-time hybrid simulation is an efficient and cost-effective dynamic testing technique for performance evaluation of structural systems subjected to earthquake loading with rate-dependent behavior. A loading assembly with multiple actuators is required to impose realistic boundary conditions on physical specimens. However, such a testing system is expected to exhibit significant dynamic coupling of the actuators and suffer from time lags that are associated with the dynamics of the servo-hydraulic system, as well as control-structure interaction (CSI). One approach to reducing experimental errors considers a multi-input, multi-output (MIMO) controller design, yielding accurate reference tracking and noise rejection. In this paper, a framework for multi-axial real-time hybrid simulation (maRTHS) testing is presented. The methodology employs a real-time feedback-feedforward controller for multiple actuators commanded in Cartesian coordinates. Kinematic transformations between actuator space and Cartesian space are derived for all six-degrees-offreedom of the moving platform. Then, a frequency domain identification technique is used to develop an accurate MIMO transfer function of the system. Further, a Cartesian-domain model-based feedforward-feedback controller is implemented for time lag compensation and to increase the robustness of the reference tracking for given model uncertainty. The framework is implemented using the 1/5th-scale Load and Boundary Condition Box (LBCB) located at the University of Illinois at Urbana- Champaign. To demonstrate the efficacy of the proposed methodology, a single-story frame subjected to earthquake loading is tested. One of the columns in the frame is represented physically in the laboratory as a cantilevered steel column. For realtime execution, the numerical substructure, kinematic transformations, and controllers are implemented on a digital signal processor. Results show excellent performance of the maRTHS framework when six-degrees-of-freedom are controlled at the interface between substructures.

The memory effect of magnetoelectric coupling in FeGaB/NiTi/PMN-PT multiferroic heterostructure

PubMed Central

Zhou, Ziyao; Zhao, Shishun; Gao, Yuan; Wang, Xinjun; Nan, Tianxiang; Sun, Nian X.; Yang, Xi; Liu, Ming

2016-01-01

Magnetoelectric coupling effect has provided a power efficient approach in controlling the magnetic properties of ferromagnetic materials. However, one remaining issue of ferromagnetic/ferroelectric magnetoelectric bilayer composite is that the induced effective anisotropy disappears with the removal of the electric field. The introducing of the shape memory alloys may prevent such problem by taking the advantage of its shape memory effect. Additionally, the shape memory alloy can also “store” the magnetoelectric coupling before heat release, which introduces more functionality to the system. In this paper, we study a FeGaB/NiTi/PMN-PT multiferroic heterostructure, which can be operating in different states with electric field and temperature manipulation. Such phenomenon is promising for tunable multiferroic devices with multi-functionalities. PMID:26847469

Multi-Agent Strategic Modeling in a Specific Environment

NASA Astrophysics Data System (ADS)

Gams, Matjaz; Bezek, Andraz

Multi-agent modeling in ambient intelligence (AmI) is concerned with the following task [19]: How can external observations of multi-agent systems in the ambient be used to analyze, model, and direct agent behavior? The main purpose is to obtain knowledge about acts in the environment thus enabling proper actions of the AmI systems [1]. Analysis of such systems must thus capture complex world state representation and asynchronous agent activities. Instead of studying basic numerical data, researchers often use more complex data structures, such as rules and decision trees. Some methods are extremely useful when characterizing state space, but lack the ability to clearly represent temporal state changes occurred by agent actions. To comprehend simultaneous agent actions and complex changes of state space, most often a combination of graphical and symbolical representation performs better in terms of human understanding and performance.

Public Library Websites as Electronic Branches: A Multi-Country Quantitative Evaluation

ERIC Educational Resources Information Center

Velasquez, Diane L.; Evans, Nina

2018-01-01

Introduction: This paper describes the findings of a study of 1517 public library Websites in Australia, Canada, and the United States over a period of four years. These Websites are referred to as 'electronic branches' of the libraries, thereby extending the definition of physical library branches into the digital realm. The purpose of the…

16 CFR § 1203.4 - Definitions.

Code of Federal Regulations, 2013 CFR

2013-01-01

... would be purchased for other than their stated use. However, a multi-purpose helmet—one marketed or... § 1203.17(b)(1). (i) Preload ballast is a “bean bag” filled with lead shot that is placed on the helmet...) Reference headform is a headform used as a measuring device and contoured in the same configuration as one...

Multi-layer multi-configuration time-dependent Hartree (ML-MCTDH) approach to the correlated exciton-vibrational dynamics in the FMO complex

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

Schulze, Jan; Kühn, Oliver, E-mail: oliver.kuehn@uni-rostock.de; Shibl, Mohamed F., E-mail: mfshibl@qu.edu.qa

2016-05-14

The coupled quantum dynamics of excitonic and vibrational degrees of freedom is investigated for high-dimensional models of the Fenna-Matthews-Olson complex. This includes a seven- and an eight-site model with 518 and 592 harmonic vibrational modes, respectively. The coupling between local electronic transitions and vibrations is described within the Huang-Rhys model using parameters that are obtained by discretization of an experimental spectral density. Different pathways of excitation energy flow are analyzed in terms of the reduced one-exciton density matrix, focussing on the role of vibrational and vibronic excitations. Distinct features due to both competing time scales of vibrational and exciton motionmore » and vibronically assisted transfer are observed. The question of the effect of initial state preparation is addressed by comparing the case of an instantaneous Franck-Condon excitation at a single site with that of a laser field excitation.« less

Correlation induced localization of lattice trapped bosons coupled to a Bose–Einstein condensate

NASA Astrophysics Data System (ADS)

Keiler, Kevin; Krönke, Sven; Schmelcher, Peter

2018-03-01

We investigate the ground state properties of a lattice trapped bosonic system coupled to a Lieb–Liniger type gas. Our main goal is the description and in depth exploration and analysis of the two-species many-body quantum system including all relevant correlations beyond the standard mean-field approach. To achieve this, we use the multi-configuration time-dependent Hartree method for mixtures (ML-MCTDHX). Increasing the lattice depth and the interspecies interaction strength, the wave function undergoes a transition from an uncorrelated to a highly correlated state, which manifests itself in the localization of the lattice atoms in the latter regime. For small interspecies couplings, we identify the process responsible for this cross-over in a single-particle-like picture. Moreover, we give a full characterization of the wave function’s structure in both regimes, using Bloch and Wannier states of the lowest band, and we find an order parameter, which can be exploited as a corresponding experimental signature. To deepen the understanding, we use an effective Hamiltonian approach, which introduces an induced interaction and is valid for small interspecies interaction. We finally compare the ansatz of the effective Hamiltonian with the results of the ML-MCTDHX simulations.

Could a Weak Coupling Massless SU(5) Theory Underly the Standard Model S-Matrix

NASA Astrophysics Data System (ADS)

White, Alan R.

2011-04-01

The unitary Critical Pomeron connects to a unique massless left-handed SU(5) theory that, remarkably, might provide an unconventional underlying unification for the Standard Model. Multi-regge theory suggests the existence of a bound-state high-energy S-Matrix that replicates Standard Model states and interactions via massless fermion anomaly dynamics. Configurations of anomalous wee gauge boson reggeons play a vacuum-like role. All particles, including neutrinos, are bound-states with dynamical masses (there is no Higgs field) that are formed (in part) by anomaly poles. The contributing zero-momentum chirality transitions break the SU(5) symmetry to vector SU(3)⊗U(1) in the S-Matrix. The high-energy interactions are vector reggeon exchanges accompanied by wee boson sums (odd-signature for the strong interaction and even-signature for the electroweak interaction) that strongly enhance couplings. The very small SU(5) coupling, αQUD ≲ 1/120, should be reflected in small (Majorana) neutrino masses. A color sextet quark sector, still to be discovered, produces both Dark Matter and Electroweak Symmetry Breaking. Anomaly color factors imply this sector could be produced at the LHC with large cross-sections, and would be definitively identified in double pomeron processes.

Murine cell glycolipids customization by modular expression of glycosyltransferases.

PubMed

Cid, Emili; Yamamoto, Miyako; Buschbeck, Marcus; Yamamoto, Fumiichiro

2013-01-01

Functional analysis of glycolipids has been hampered by their complex nature and combinatorial expression in cells and tissues. We report an efficient and easy method to generate cells with specific glycolipids. In our proof of principle experiments we have demonstrated the customized expression of two relevant glycosphingolipids on murine fibroblasts, stage-specific embryonic antigen 3 (SSEA-3), a marker for stem cells, and Forssman glycolipid, a xenoantigen. Sets of genes encoding glycosyltansferases were transduced by viral infection followed by multi-color cell sorting based on coupled expression of fluorescent proteins.

A Financial Market Model Incorporating Herd Behaviour.

PubMed

Wray, Christopher M; Bishop, Steven R

2016-01-01

Herd behaviour in financial markets is a recurring phenomenon that exacerbates asset price volatility, and is considered a possible contributor to market fragility. While numerous studies investigate herd behaviour in financial markets, it is often considered without reference to the pricing of financial instruments or other market dynamics. Here, a trader interaction model based upon informational cascades in the presence of information thresholds is used to construct a new model of asset price returns that allows for both quiescent and herd-like regimes. Agent interaction is modelled using a stochastic pulse-coupled network, parametrised by information thresholds and a network coupling probability. Agents may possess either one or two information thresholds that, in each case, determine the number of distinct states an agent may occupy before trading takes place. In the case where agents possess two thresholds (labelled as the finite state-space model, corresponding to agents' accumulating information over a bounded state-space), and where coupling strength is maximal, an asymptotic expression for the cascade-size probability is derived and shown to follow a power law when a critical value of network coupling probability is attained. For a range of model parameters, a mixture of negative binomial distributions is used to approximate the cascade-size distribution. This approximation is subsequently used to express the volatility of model price returns in terms of the model parameter which controls the network coupling probability. In the case where agents possess a single pulse-coupling threshold (labelled as the semi-infinite state-space model corresponding to agents' accumulating information over an unbounded state-space), numerical evidence is presented that demonstrates volatility clustering and long-memory patterns in the volatility of asset returns. Finally, output from the model is compared to both the distribution of historical stock returns and the market price of an equity index option.

Real-time observation of cascaded electronic relaxation processes in p-Fluorotoluene

NASA Astrophysics Data System (ADS)

Hao, Qiaoli; Deng, Xulan; Long, Jinyou; Wang, Yanmei; Abulimiti, Bumaliya; Zhang, Bing

2017-08-01

Ultrafast electronic relaxation processes following two photoexcitation of 400 nm in p-Fluorotoluene (pFT) have been investigated utilizing time-resolved photoelectron imaging coupled with time-resolved mass spectroscopy. Cascaded electronic relaxation processes started from the electronically excited S2 state are directly imaged in real time and well characterized by two distinct time constants of 85 ± 10 fs and 2.4 ± 0.3 ps. The rapid component corresponds to the lifetime of the initially excited S2 state, including the structure relaxation from the Franck-Condon region to the conical intersection of S2/S1 and the subsequent internal conversion to the highly excited S1 state. While, the slower relaxation constant is attributed to the further internal conversion to the high levels of S0 from the secondarily populated S1 locating in the channel three region. Moreover, dynamical differences with benzene and toluene of analogous structures, including, specifically, the slightly slower relaxation rate of S2 and the evidently faster decay of S1, are also presented and tentatively interpreted as the substituent effects. In addition, photoelectron kinetic energy and angular distributions reveal the feature of accidental resonances with low-lying Rydberg states (the 3p, 4s and 4p states) during the multi-photon ionization process, providing totally unexpected but very interesting information for pFT.

Extracting Effective Higgs Couplings in the Golden Channel

DOE PAGES

Chen, Yi; Vega-Morales, Roberto

2014-04-08

Kinematic distributions in Higgs decays to four charged leptons, the so called ‘golden channel, are a powerful probe of the tensor structure of its couplings to neutral electroweak gauge bosons. In this study we construct the first part of a comprehensive analysis framework designed to maximize the information contained in this channel in order to perform direct extraction of the various possible Higgs couplings. We first complete an earlier analytic calculation of the leading order fully differential cross sections for the golden channel signal and background to include the 4e and 4μ final states with interference between identical final states.more » We also examine the relative fractions of the different possible combinations of scalar-tensor couplings by integrating the fully differential cross section over all kinematic variables as well as show various doubly differential spectra for both the signal and background. From these analytic expressions we then construct a ‘generator level’ analysis framework based on the maximum likelihood method. Then, we demonstrate the ability of our framework to perform multi-parameter extractions of all the possible effective couplings of a spin-0 scalar to pairs of neutral electroweak gauge bosons including any correlations. Furthermore, this framework provides a powerful method for study of these couplings and can be readily adapted to include the relevant detector and systematic effects which we demonstrate in an accompanying study to follow.« less

GLACE: The Global Land-Atmosphere Coupling Experiment. Part 1; Overview

NASA Technical Reports Server (NTRS)

Koster, Randal D.; Guo, Zhi-Chang; Dirmeyer, Paul A.; Bonan, Gordon; Chan, Edmond; Cox, Peter; Davies, Harvey; Gordon, C. T.; Kanae, Shinjiro; Kowalczyk, Eva

2005-01-01

GLACE is a model intercomparison study focusing on a typically neglected yet critical element of numerical weather and climate modeling: land-atmosphere coupling strength, or the degree to which anomalies in land surface state (e.g., soil moisture) can affect rainfall generation and other atmospheric processes. The twelve AGCM groups participating in GLACE performed a series of simple numerical experiments that allow the objective quantification of this element. The derived coupling strengths vary widely. Some similarity, however, is found in the spatial patterns generated by the models, enough similarity to pinpoint multi-model "hot spots" of land-atmosphere coupling. For boreal summer, such hot spots for precipitation and temperature are found over large regions of Africa, central North America and India; a hot spot for temperature is also found over eastern China. The design of the GLACE simulations are described in full detail so that any interested modeling group can repeat them easily and thereby place their model s coupling strength within the broad range of those documented here.

Synchrony, waves and ripple in spatially coupled Kuramoto oscillators with Mexican hat connectivity.

PubMed

Heitmann, Stewart; Ermentrout, G Bard

2015-06-01

Spatiotemporal waves of synchronized activity are known to arise in oscillatory neural networks with lateral inhibitory coupling. How such patterns respond to dynamic changes in coupling strength is largely unexplored. The present study uses analysis and simulation to investigate the evolution of wave patterns when the strength of lateral inhibition is varied dynamically. Neural synchronization was modeled by a spatial ring of Kuramoto oscillators with Mexican hat lateral coupling. Broad bands of coexisting stable wave solutions were observed at all levels of inhibition. The stability of these waves was formally analyzed in both the infinite ring and the finite ring. The broad range of multi-stability predicted hysteresis in transitions between neighboring wave solutions when inhibition is slowly varied. Numerical simulation confirmed the predicted transitions when inhibition was ramped down from a high initial value. However, non-wave solutions emerged from the uniform solution when inhibition was ramped upward from zero. These solutions correspond to spatially periodic deviations of phase that we call ripple states. Numerical continuation showed that stable ripple states emerge from synchrony via a supercritical pitchfork bifurcation. The normal form of this bifurcation was derived analytically, and its predictions compared against the numerical results. Ripple states were also found to bifurcate from wave solutions, but these were locally unstable. Simulation also confirmed the existence of hysteresis and ripple states in two spatial dimensions. Our findings show that spatial synchronization patterns can remain structurally stable despite substantial changes in network connectivity.

[Study on microwave digestion of coal for the determination of multi-element by ICP-OES and ICP-MS].

PubMed

Wang, Hui; Song, Qiang; Yao, Qiang; Chen, Chang-He; Yu, Fei-Lu

2012-06-01

Effects of temperature and four acids (HNO3, HNO3/H2O2, HNO3/HF and HNO3/HF+H3BO3) on the coal decomposition by microwave digestion and the multi-element analysis were studied. SARM20 was used as a coal standard reference material. The contents of 10 mineral elements (Al, Ca, Fe, Mg, K, Na, S, Si, Sr and Ti) in the coal SARM20 were determined by inductively coupled plasma-optical emission spectrometry (ICP-OES). And the contents of 20 heavy metals (Li, Be, Sc, V, Cr, Mn, Co, Ni, Cu, Zn, Ga, As, Se, Zr, Sn, Cs, Ba, Ce, Eu and Pb) were determined by inductively coupled plasma-mass spectrometry (ICP-MS). The results showed that the coal was completely decomposed by microwave digestion with HNO3/HF+ H3BO3 at 210 degrees C. Good recoveries for all elements in the coal SARM20 were obtained by this two-step microwave digestion method. The recoveries of the 10 mineral elements were from 87.5% to 98.8%, and the recoveries of the 20 heavy metals were from 85% to 112.5%. All RSDs of tests were below 3%.

Validation of the determination of the B isotopic composition in Roman glasses with laser ablation multi-collector inductively coupled plasma-mass spectrometry

NASA Astrophysics Data System (ADS)

Devulder, Veerle; Gerdes, Axel; Vanhaecke, Frank; Degryse, Patrick

2015-03-01

The applicability of laser ablation multi-collector inductively coupled plasma-mass spectrometry (LA-MC-ICP-MS) for the determination of the B isotopic composition in Roman glasses was investigated. The δ11B values thus obtained provide information on the natron flux used during the glass-making process. The glass samples used for this purpose were previously characterized using pneumatic nebulization (PN) MC-ICP-MS. Unfortunately, this method is time-consuming and labor-intensive and consumes some 100 mg of sample, which is a rather high amount for ancient materials. Therefore, the use of the less invasive and faster LA-MC-ICP-MS approach was explored. In this work, the results for 29 Roman glasses and 4 home-made glasses obtained using both techniques were compared to assess the suitability of LA-MC-ICP-MS in this context. The results are in excellent agreement within experimental uncertainty. No difference in overall mass discrimination was observed between the Roman glasses, NIST SRM 610 reference glass and B6 obsidian. The expanded uncertainty of the LA-MC-ICP-MS approach was estimated to be < 2‰, which is similar to that obtained upon sample digestion and PN-MC-ICP-MS measurement.

Data discovery and data processing for environmental research infrastructures

NASA Astrophysics Data System (ADS)

Los, Wouter; Beranzoli, Laura; Corriero, Giuseppe; Cossu, Roberto; Fiore, Nicola; Hardisty, Alex; Legré, Yannick; Pagano, Pasquale; Puglisi, Giuseppe; Sorvari, Sanna; Turunen, Esa

2013-04-01

The European ENVRI project (Common operations of Environmental Research Infrastructures) is addressing common ICT solutions for the research infrastructures as selected in the ESFRI Roadmap. More specifically, the project is looking for solutions that will assist interdisciplinary users who want to benefit from the data and other services of more than a single research infrastructure. However, the infrastructure architectures, the data, data formats, scales and granularity are very different. Indeed, they deal with diverse scientific disciplines, from plate tectonics, the deep sea, sea and land surface up to atmosphere and troposphere, from the dead to the living environment, and with a variety of instruments producing increasingly larger amounts of data. One of the approaches in the ENVRI project is to design a common Reference Model that will serve to promote infrastructure interoperability at the data, technical and service levels. The analysis of the characteristics of the environmental research infrastructures assisted in developing the Reference Model, and which is also an example for comparable infrastructures worldwide. Still, it is for users already now important to have the facilities available for multi-disciplinary data discovery and data processing. The rise of systems research, addressing Earth as a single complex and coupled system is requiring such capabilities. So, another approach in the project is to adapt existing ICT solutions to short term applications. This is being tested for a few study cases. One of these is looking for possible coupled processes following a volcano eruption in the vertical column from deep sea to troposphere. Another one deals with volcano either human impacts on atmospheric and sea CO2 pressure and the implications for sea acidification and marine biodiversity and their ecosystems. And a third one deals with the variety of sensor and satellites data sensing the area around a volcano cone. Preliminary results on these studies will be reported. The common results will assist in shaping more generic solutions to be adopted by the appropriate research infrastructures.

A multi-scale model for hair follicles reveals heterogeneous domains driving rapid spatiotemporal hair growth patterning.

PubMed

Wang, Qixuan; Oh, Ji Won; Lee, Hye-Lim; Dhar, Anukriti; Peng, Tao; Ramos, Raul; Guerrero-Juarez, Christian Fernando; Wang, Xiaojie; Zhao, Ran; Cao, Xiaoling; Le, Jonathan; Fuentes, Melisa A; Jocoy, Shelby C; Rossi, Antoni R; Vu, Brian; Pham, Kim; Wang, Xiaoyang; Mali, Nanda Maya; Park, Jung Min; Choi, June-Hyug; Lee, Hyunsu; Legrand, Julien M D; Kandyba, Eve; Kim, Jung Chul; Kim, Moonkyu; Foley, John; Yu, Zhengquan; Kobielak, Krzysztof; Andersen, Bogi; Khosrotehrani, Kiarash; Nie, Qing; Plikus, Maksim V

2017-07-11

The control principles behind robust cyclic regeneration of hair follicles (HFs) remain unclear. Using multi-scale modeling, we show that coupling inhibitors and activators with physical growth of HFs is sufficient to drive periodicity and excitability of hair regeneration. Model simulations and experimental data reveal that mouse skin behaves as a heterogeneous regenerative field, composed of anatomical domains where HFs have distinct cycling dynamics. Interactions between fast-cycling chin and ventral HFs and slow-cycling dorsal HFs produce bilaterally symmetric patterns. Ear skin behaves as a hyper-refractory domain with HFs in extended rest phase. Such hyper-refractivity relates to high levels of BMP ligands and WNT antagonists, in part expressed by ear-specific cartilage and muscle. Hair growth stops at the boundaries with hyper-refractory ears and anatomically discontinuous eyelids, generating wave-breaking effects. We posit that similar mechanisms for coupled regeneration with dominant activator, hyper-refractory, and wave-breaker regions can operate in other actively renewing organs.

Solid-phase synthesis of protein-polymers on reversible immobilization supports.

PubMed

Murata, Hironobu; Carmali, Sheiliza; Baker, Stefanie L; Matyjaszewski, Krzysztof; Russell, Alan J

2018-02-27

Facile automated biomacromolecule synthesis is at the heart of blending synthetic and biologic worlds. Full access to abiotic/biotic synthetic diversity first occurred when chemistry was developed to grow nucleic acids and peptides from reversibly immobilized precursors. Protein-polymer conjugates, however, have always been synthesized in solution in multi-step, multi-day processes that couple innovative chemistry with challenging purification. Here we report the generation of protein-polymer hybrids synthesized by protein-ATRP on reversible immobilization supports (PARIS). We utilized modified agarose beads to covalently and reversibly couple to proteins in amino-specific reactions. We then modified reversibly immobilized proteins with protein-reactive ATRP initiators and, after ATRP, we released and analyzed the protein polymers. The activity and stability of PARIS-synthesized and solution-synthesized conjugates demonstrated that PARIS was an effective, rapid, and simple method to generate protein-polymer conjugates. Automation of PARIS significantly reduced synthesis/purification timelines, thereby opening a path to changing how to generate protein-polymer conjugates.

Sulfate and sulfide sulfur isotopes (δ34S and δ33S) measured by solution and laser ablation MC-ICP-MS: An enhanced approach using external correction

USGS Publications Warehouse

Pribil, Michael; Ridley, William I.; Emsbo, Poul

2015-01-01

Isotope ratio measurements using a multi-collector inductively coupled plasma mass spectrometer (MC-ICP-MS) commonly use standard-sample bracketing with a single isotope standard for mass bias correction for elements with narrow-range isotope systems measured by MC-ICP-MS, e.g. Cu, Fe, Zn, and Hg. However, sulfur (S) isotopic composition (δ34S) in nature can range from at least − 40 to + 40‰, potentially exceeding the ability of standard-sample bracketing using a single sulfur isotope standard to accurately correct for mass bias. Isotopic fractionation via solution and laser ablation introduction was determined during sulfate sulfur (Ssulfate) isotope measurements. An external isotope calibration curve was constructed using in-house and National Institute of Standards and Technology (NIST) Ssulfate isotope reference materials (RM) in an attempt to correct for the difference. The ability of external isotope correction for Ssulfate isotope measurements was evaluated by analyzing NIST and United States Geological Survey (USGS) Ssulfate isotope reference materials as unknowns. Differences in δ34Ssulfate between standard-sample bracketing and standard-sample bracketing with external isotope correction for sulfate samples ranged from 0.72‰ to 2.35‰ over a δ34S range of 1.40‰ to 21.17‰. No isotopic differences were observed when analyzing Ssulfide reference materials over a δ34Ssulfide range of − 32.1‰ to 17.3‰ and a δ33S range of − 16.5‰ to 8.9‰ via laser ablation (LA)-MC-ICP-MS. Here, we identify a possible plasma induced fractionation for Ssulfate and describe a new method using external isotope calibration corrections using solution and LA-MC-ICP-MS.

Non-autonomous multi-rogue waves for spin-1 coupled nonlinear Gross-Pitaevskii equation and management by external potentials.

PubMed

Li, Li; Yu, Fajun

2017-09-06

We investigate non-autonomous multi-rogue wave solutions in a three-component(spin-1) coupled nonlinear Gross-Pitaevskii(GP) equation with varying dispersions, higher nonlinearities, gain/loss and external potentials. The similarity transformation allows us to relate certain class of multi-rogue wave solutions of the spin-1 coupled nonlinear GP equation to the solutions of integrable coupled nonlinear Schrödinger(CNLS) equation. We study the effect of time-dependent quadratic potential on the profile and dynamic of non-autonomous rogue waves. With certain requirement on the backgrounds, some non-autonomous multi-rogue wave solutions exhibit the different shapes with two peaks and dip in bright-dark rogue waves. Then, the managements with external potential and dynamic behaviors of these solutions are investigated analytically. The results could be of interest in such diverse fields as Bose-Einstein condensates, nonlinear fibers and super-fluids.

A mathematical model for predicting photo-induced voltage and photostriction of PLZT with coupled multi-physics fields and its application

NASA Astrophysics Data System (ADS)

Huang, J. H.; Wang, X. J.; Wang, J.

2016-02-01

The primary purpose of this paper is to propose a mathematical model of PLZT ceramic with coupled multi-physics fields, e.g. thermal, electric, mechanical and light field. To this end, the coupling relationships of multi-physics fields and the mechanism of some effects resulting in the photostrictive effect are analyzed theoretically, based on which a mathematical model considering coupled multi-physics fields is established. According to the analysis and experimental results, the mathematical model can explain the hysteresis phenomenon and the variation trend of the photo-induced voltage very well and is in agreement with the experimental curves. In addition, the PLZT bimorph is applied as an energy transducer for a photovoltaic-electrostatic hybrid actuated micromirror, and the relation of the rotation angle and the photo-induced voltage is discussed based on the novel photostrictive mathematical model.

High-fidelity projective read-out of a solid-state spin quantum register.

PubMed

Robledo, Lucio; Childress, Lilian; Bernien, Hannes; Hensen, Bas; Alkemade, Paul F A; Hanson, Ronald

2011-09-21

Initialization and read-out of coupled quantum systems are essential ingredients for the implementation of quantum algorithms. Single-shot read-out of the state of a multi-quantum-bit (multi-qubit) register would allow direct investigation of quantum correlations (entanglement), and would give access to further key resources such as quantum error correction and deterministic quantum teleportation. Although spins in solids are attractive candidates for scalable quantum information processing, their single-shot detection has been achieved only for isolated qubits. Here we demonstrate the preparation and measurement of a multi-spin quantum register in a low-temperature solid-state system by implementing resonant optical excitation techniques originally developed in atomic physics. We achieve high-fidelity read-out of the electronic spin associated with a single nitrogen-vacancy centre in diamond, and use this read-out to project up to three nearby nuclear spin qubits onto a well-defined state. Conversely, we can distinguish the state of the nuclear spins in a single shot by mapping it onto, and subsequently measuring, the electronic spin. Finally, we show compatibility with qubit control: we demonstrate initialization, coherent manipulation and single-shot read-out in a single experiment on a two-qubit register, using techniques suitable for extension to larger registers. These results pave the way for a test of Bell's inequalities on solid-state spins and the implementation of measurement-based quantum information protocols. © 2011 Macmillan Publishers Limited. All rights reserved

Simultaneous measurement of sulfur and lead isotopes in sulfides using nanosecond laser ablation coupled with two multi-collector inductively coupled plasma mass spectrometers

NASA Astrophysics Data System (ADS)

Yuan, Honglin; Liu, Xu; Chen, Lu; Bao, Zhian; Chen, Kaiyun; Zong, Chunlei; Li, Xiao-Chun; Qiu, Johnson Wenhong

2018-04-01

We herein report the coupling of a nanosecond laser ablation system with a large-scale multi-collector inductively coupled plasma mass spectrometer (Nu1700 MC-ICPMS, NP-1700) and a conventional Nu Plasma II MC-ICPMS (NP-II) for the simultaneous laser ablation and determination of in situ S and Pb isotopic compositions of sulfide minerals. We found that the required aerosol distribution between the two spectrometers depended on the Pb content of the sample. For example, for a sulfide containing 100-3000 ppm Pb, the aerosol was distributed between the NP-1700 and the NP-II spectrometers in a 1:1 ratio, while for lead contents >3000 and <100 ppm, these ratios were 5:1 and 1:3, respectively. In addition, S isotopic analysis showed a pronounced matrix effect, so a matrix-matched external standard was used for standard-sample bracketing correction. The NIST NBS 977 (NBS, National Bureau of Standards; NIST, National Institute of Standards & Technology) Tl (thallium) dry aerosol internal standard and the NIST SRM 610 (SRM, standard reference material) external standard were employed to obtain accurate results for the analysis of Pb isotopes. In tandem experiments where airflow conditions were similar to those employed during stand-alone analyses, small changes in the aerosol carrier gas flow did not significantly influence the accurate determination of S and Pb isotope ratios. In addition, careful optimization of the flow ratio of the aerosol carrier (He) and makeup (Ar) gases to match stand-alone analytical conditions allowed comparable S and Pb isotope ratios to be obtained within an error of 2 s analytical uncertainties. Furthermore, the results of tandem analyses obtained using our method were consistent with those of previously reported stand-alone techniques for the S and Pb isotopes of chalcopyrite, pyrite, galena, and sphalerite, thus indicating that this method is suitable for the simultaneous analysis of S and Pb isotopes of natural sulfide minerals, and provides an effective tool to determine S and Pb isotope compositions of sulfides formed through multi-stage deposition routes.

Distribution Dilemmas: Exploring the Presence of a Tension between Democracy and Autocracy within a Distributed Leadership Scenario

ERIC Educational Resources Information Center

Mifsud, Denise

2017-01-01

In this paper, I explore the relationship of democracy to educational leadership; more specifically, to the notion of distributed leadership as it unfolds within policy-mandated multi-site school collaboratives, with particular reference to practices in go. Under the policy framework "For All Children To Succeed" introduced in Malta in…

Electrocatalytic cermet gas detector/sensor

DOEpatents

Vogt, M.C.; Shoemarker, E.L.; Fraioli, A.V.

1995-07-04

An electrocatalytic device for sensing gases is described. The gas sensing device includes a substrate layer, a reference electrode disposed on the substrate layer comprised of a nonstoichiometric chemical compound enabling oxygen diffusion therethrough, a lower reference electrode coupled to the reference electrode, a solid electrolyte coupled to the lower reference electrode and an upper catalytically active electrode coupled to the solid electrolyte. 41 figs.

Signature of nonadiabatic coupling in excited-state vibrational modes.

PubMed

Soler, Miguel A; Nelson, Tammie; Roitberg, Adrian E; Tretiak, Sergei; Fernandez-Alberti, Sebastian

2014-11-13

Using analytical excited-state gradients, vibrational normal modes have been calculated at the minimum of the electronic excited-state potential energy surfaces for a set of extended conjugated molecules with different coupling between them. Molecular model systems composed of units of polyphenylene ethynylene (PPE), polyphenylenevinylene (PPV), and naphthacene/pentacene (NP) have been considered. In all cases except the NP model, the influence of the nonadiabatic coupling on the excited-state equilibrium normal modes is revealed as a unique highest frequency adiabatic vibrational mode that overlaps with the coupling vector. This feature is removed by using a locally diabatic representation in which the effect of NA interaction is removed. Comparison of the original adiabatic modes with a set of vibrational modes computed in the locally diabatic representation demonstrates that the effect of nonadiabaticity is confined to only a few modes. This suggests that the nonadiabatic character of a molecular system may be detected spectroscopically by identifying these unique state-specific high frequency vibrational modes.

Cooperative learning neural network output feedback control of uncertain nonlinear multi-agent systems under directed topologies

NASA Astrophysics Data System (ADS)

Wang, W.; Wang, D.; Peng, Z. H.

2017-09-01

Without assuming that the communication topologies among the neural network (NN) weights are to be undirected and the states of each agent are measurable, the cooperative learning NN output feedback control is addressed for uncertain nonlinear multi-agent systems with identical structures in strict-feedback form. By establishing directed communication topologies among NN weights to share their learned knowledge, NNs with cooperative learning laws are employed to identify the uncertainties. By designing NN-based κ-filter observers to estimate the unmeasurable states, a new cooperative learning output feedback control scheme is proposed to guarantee that the system outputs can track nonidentical reference signals with bounded tracking errors. A simulation example is given to demonstrate the effectiveness of the theoretical results.

A general ansatz for constructing quasi-diabatic states in electronically excited aggregated systems

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

Liu, Wenlan; Köhn, Andreas; InnovationLab GmbH, Speyerer St. 4, D-69115 Heidelberg

2015-08-28

We present a general method for analyzing the character of singly excited states in terms of charge transfer (CT) and locally excited (LE) configurations. The analysis is formulated for configuration interaction singles (CIS) singly excited wave functions of aggregate systems. It also approximately works for the second-order approximate coupled cluster singles and doubles and the second-order algebraic-diagrammatic construction methods [CC2 and ADC(2)]. The analysis method not only generates a weight of each character for an excited state, but also allows to define the related quasi-diabatic states and corresponding coupling matrix elements. In the character analysis approach, we divide the targetmore » system into domains and use a modified Pipek-Mezey algorithm to localize the canonical MOs on each domain, respectively. The CIS wavefunction is then transformed into the localized basis, which allows us to partition the wavefunction into LE configurations within domains and CT configuration between pairs of different domains. Quasi-diabatic states are then obtained by mixing excited states subject to the condition of maximizing the weight of one single LE or CT configuration (localization in configuration space). Different aims of such a procedure are discussed, either the construction of pure LE and CT states for analysis purposes (by including a large number of excited states) or the construction of effective models for dynamics calculations (by including a restricted number of excited states). Applications are given to LE/CT mixing in π-stacked systems, charge-recombination matrix elements in a hetero-dimer, and excitonic couplings in multi-chromophoric systems.« less

A multi-disciplinary approach to the removal of emerging contaminants in municipal wastewater treatment plants in New York state (2003-2004)

USGS Publications Warehouse

Philips, Patrick J.; Stinson, Beverley; Zaugg, Steven D.; Furlong, Edward T.; Kolpin, Dana W.; Esposito, Kathleen; Bodniewicz, B.; Pape, R.; Anderson, J.

2008-01-01

Across the United States, there is a rapidly growing awareness of the occurrence and the toxicological impacts of natural and synthetic trace compounds in the environment. These trace compounds, referred to as emerging contaminants (ECs), are reported to cause a range of negative impacts in the environment, such as adverse effects on biota in receiving streams and interference with the normal functions of the endocrine system, which controls growth and development in living organisms.

Discovering transcription factor binding sites in highly repetitive regions of genomes with multi-read analysis of ChIP-Seq data.

PubMed

Chung, Dongjun; Kuan, Pei Fen; Li, Bo; Sanalkumar, Rajendran; Liang, Kun; Bresnick, Emery H; Dewey, Colin; Keleş, Sündüz

2011-07-01

Chromatin immunoprecipitation followed by high-throughput sequencing (ChIP-seq) is rapidly replacing chromatin immunoprecipitation combined with genome-wide tiling array analysis (ChIP-chip) as the preferred approach for mapping transcription-factor binding sites and chromatin modifications. The state of the art for analyzing ChIP-seq data relies on using only reads that map uniquely to a relevant reference genome (uni-reads). This can lead to the omission of up to 30% of alignable reads. We describe a general approach for utilizing reads that map to multiple locations on the reference genome (multi-reads). Our approach is based on allocating multi-reads as fractional counts using a weighted alignment scheme. Using human STAT1 and mouse GATA1 ChIP-seq datasets, we illustrate that incorporation of multi-reads significantly increases sequencing depths, leads to detection of novel peaks that are not otherwise identifiable with uni-reads, and improves detection of peaks in mappable regions. We investigate various genome-wide characteristics of peaks detected only by utilization of multi-reads via computational experiments. Overall, peaks from multi-read analysis have similar characteristics to peaks that are identified by uni-reads except that the majority of them reside in segmental duplications. We further validate a number of GATA1 multi-read only peaks by independent quantitative real-time ChIP analysis and identify novel target genes of GATA1. These computational and experimental results establish that multi-reads can be of critical importance for studying transcription factor binding in highly repetitive regions of genomes with ChIP-seq experiments.

L1 Adaptive Control Augmentation System with Application to the X-29 Lateral/Directional Dynamics: A Multi-Input Multi-Output Approach

NASA Technical Reports Server (NTRS)

Griffin, Brian Joseph; Burken, John J.; Xargay, Enric

2010-01-01

This paper presents an L(sub 1) adaptive control augmentation system design for multi-input multi-output nonlinear systems in the presence of unmatched uncertainties which may exhibit significant cross-coupling effects. A piecewise continuous adaptive law is adopted and extended for applicability to multi-input multi-output systems that explicitly compensates for dynamic cross-coupling. In addition, explicit use of high-fidelity actuator models are added to the L1 architecture to reduce uncertainties in the system. The L(sub 1) multi-input multi-output adaptive control architecture is applied to the X-29 lateral/directional dynamics and results are evaluated against a similar single-input single-output design approach.

Changing profile of couples seeking genetic counseling for consanguinity in Australia.

PubMed

Port, Katrina E; Mountain, Helen; Nelson, John; Bittles, Alan H

2005-01-15

Consanguineous marriage is rare in most Western countries and, for example, in the USA it may be subject to regulation by both civil legislation and religious prescription. This is not the case in many regions of Asia and Africa where marriage within the family is strongly favored. Since the 1970s there has been widespread migration to North America, Western Europe, and Australasia from communities which encourage consanguineous marriage. To assess the effect of this trend on a genetic counseling program, the records of 302 couples referred to Genetic Services of Western Australia for consanguinity counseling were abstracted for the period 1975-2001. Overall, a family history of genetic disease or a previously affected child was reported in 28.8% of cases. Premarital or prepregnancy counseling on grounds of consanguinity was sought by 41.0% of couples, and a further 18.2% of consanguineous couples had been referred because of a consanguineous pregnancy. In 7.6% of cases a relationship closer than first cousin was involved. Through time there was a significant increase in the numbers of consanguineous consultants, and their patterns of religious affiliation and ethnic origin widened markedly. Although effectively excluded from entry to Australia prior to 1975, couples of Asian origin accounted for 25.5% of all consanguineous consultants. With ongoing migration, changes in the ethnic profiles and the specific counseling requirements of consanguineous couples can be expected to continue and probably accelerate.

Investigation of inhalation anthrax case, United States.

PubMed

Griffith, Jayne; Blaney, David; Shadomy, Sean; Lehman, Mark; Pesik, Nicki; Tostenson, Samantha; Delaney, Lisa; Tiller, Rebekah; DeVries, Aaron; Gomez, Thomas; Sullivan, Maureen; Blackmore, Carina; Stanek, Danielle; Lynfield, Ruth

2014-02-01

Inhalation anthrax occurred in a man who vacationed in 4 US states where anthrax is enzootic. Despite an extensive multi-agency investigation, the specific source was not detected, and no additional related human or animal cases were found. Although rare, inhalation anthrax can occur naturally in the United States.

New Abstractions for Mobile Connectivity and Resource Management

DTIC Science & Technology

2016-05-01

networked systems, con- sisting of replicated backend services and mobile , multi-homed clients. We derive a state machine for ECCP supporting migration...makes ECCP useful not only for mobility of client devices, but also for backend services which are increasingly run in VMs or containers on platforms...layers of the network stack, instead of the traditional IP/port, improve mobility for clients and backend services and reduce unnecessary coupling of

Tuning the Photon Statistics of a Strongly Coupled Nanophotonic System

NASA Astrophysics Data System (ADS)

Dory, C.; Fischer, K. A.; Müller, K.; Lagoudakis, K. G.; Sarmiento, T.; Rundquist, A.; Zhang, J. L.; Kelaita, Y.; Sapra, N. V.; Vučković, J.

Strongly coupled quantum-dot-photonic-crystal cavity systems provide a nonlinear ladder of hybridized light-matter states, which are a promising platform for non-classical light generation. The transmission of light through such systems enables light generation with tunable photon counting statistics. By detuning the frequencies of quantum emitter and cavity, we can tune the transmission of light to strongly enhance either single- or two-photon emission processes. However, these nanophotonic systems show a strongly dissipative nature and classical light obscures any quantum character of the emission. In this work, we utilize a self-homodyne interference technique combined with frequency-filtering to overcome this obstacle. This allows us to generate emission with a strong two-photon component in the multi-photon regime, where we measure a second-order coherence value of g (2) [ 0 ] = 1 . 490 +/- 0 . 034 . We propose rate equation models that capture the dominant processes of emission both in the single- and multi-photon regimes and support them by quantum-optical simulations that fully capture the frequency filtering of emission from our solid-state system. Finally, we simulate a third-order coherence value of g (3) [ 0 ] = 0 . 872 +/- 0 . 021 . Army Research Office (ARO) (W911NF1310309), National Science Foundation (1503759), Stanford Graduate Fellowship.

The Dynamical Balance of the Brain at Rest

PubMed Central

Deco, Gustavo; Corbetta, Maurizio

2014-01-01

We review evidence that spontaneous, i.e. not stimulus- or task-driven, activity in the brain is not noise, but orderly organized at the level of large scale systems in a series of functional networks that maintain at all times a high level of coherence. These networks of spontaneous activity correlation or resting state networks (RSN) are closely related to the underlying anatomical connectivity, but their topography is also gated by the history of prior task activation. Network coherence does not depend on covert cognitive activity, but its strength and integrity relates to behavioral performance. Some RSN are functionally organized as dynamically competing systems both at rest and during tasks. Computational studies show that one of such dynamics, the anti-correlation between networks, depends on noise driven transitions between different multi-stable cluster synchronization states. These multi-stable states emerge because of transmission delays between regions that are modeled as coupled oscillators systems. Large-scale systems dynamics are useful for keeping different functional sub-networks in a state of heightened competition, which can be stabilized and fired by even small modulations of either sensory or internal signals. PMID:21196530

Multi-mode ultra-strong coupling (I): spectroscopic experiments using a vacuum-gap transmon circuit architecture

NASA Astrophysics Data System (ADS)

Bosman, Sal J.; Gely, Mario F.; Singh, Vibhor; Bruno, Alessandro; Bothner, Daniel; Steele, Gary A.

In circuit QED, multi-mode extensions of the quantum Rabi model suffer from divergence problems. Here, we spectroscopically study multi-mode ultra-strong coupling using a transmon circuit architecture, which provides no clear guidelines on how many modes play a role in the dynamics of the system. As our transmon qubit, we employ a suspended island above the voltage anti-node of a λ / 4 coplanar microwave resonator, thereby realising a circuit where 88% of the qubit capacitance is formed by a vacuum-gap capacitor with the center conductor of the resonator. We measure vacuum Rabi splitting over multiple modes up to 2 GHz, reaching coupling ratios of g / ω = 0 . 18 , well within the ultra-strong coupling regime. We observe a qubit-mediated mode coupling, measurable up to the fifth mode at 38 GHz. Using a novel analytical quantum circuit model of this architecture, which includes all modes without introducing divergencies, we are able to fit the full spectrum and extract a vacuum fluctuations induced Bloch-Siegert shift of up to 62 MHz. This circuit architecture expands the versatility of the transmon technology platform and opens many possibilities in multi-mode physics in the ultra-strong coupling regime.

Excitonic couplings between molecular crystal pairs by a multistate approximation

NASA Astrophysics Data System (ADS)

Aragó, Juan; Troisi, Alessandro

2015-04-01

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

Singlet Excited States of Cl and Br Molecules: New Theories Applied to the -XO and -XO2 (X=C1 and Br) Chromophores

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Srinivasan, Parthiban; Head-Gordon, Martin; Huo, Winifred (Technical Monitor)

1998-01-01

Electronic excitation energies are determined using single-reference based theories derived from response equations involving perturbation theory and coupled-cluster theory. These methods are applied to the singlet manifold of excited electronic states of the HClO, HBrO, HOClO, HOBrO, HClO2, and HBrO2 molecules. The reliability of the various perturbation theory approaches is assessed by comparison to the linear-response singles and doubles coupled-cluster (LRCCSD) method. The excitation energies for the Y-XO compounds are compared and contrasted for Y=H and HO, and X=Cl and Br. A similar comparison is performed for the H-XO2 compounds.

The first-principle coupled calculations using TMCC and CFX for the pin-wise simulation of LWR

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

Li, L.; Wang, K.

2012-07-01

The coupling of neutronics and thermal-hydraulics plays an important role in the reactor safety, core design and operation of nuclear power facilities. This paper introduces the research on the coupling of Monte Carlo method and CFD method, specifically using TMCC and CFX. The methods of the coupling including the coupling approach, data transfer, mesh mapping and transient coupling scheme are studied firstly. The coupling of TMCC and CFX for the steady state calculations is studied and described for the single rod model and the 3 x 3 Rod Bundle model. The calculation results prove that the coupling method is feasiblemore » and the coupled calculation can be used for steady state calculations. However, the oscillation which occurs during the coupled calculation indicates that this method still needs to be improved for the accuracy. Then the coupling for the transient calculations is also studied and tested by two cases of the steady state and the lost of heat sink. The preliminary results of the transient coupled calculations indicates that the transient coupling with TMCC and CFX is able to simulate the transients but instabilities are occurring. It is also concluded that the transient coupling of TMCC and CFX needs to be improved due to the limitation of computational resource and the difference of time scales. (authors)« less

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

Gomez, John A.; Henderson, Thomas M.; Scuseria, Gustavo E.

Restricted single-reference coupled cluster theory truncated to single and double excitations accurately describes weakly correlated systems, but often breaks down in the presence of static or strong correlation. Good coupled cluster energies in the presence of degeneracies can be obtained by using a symmetry-broken reference, such as unrestricted Hartree-Fock, but at the cost of good quantum numbers. A large body of work has shown that modifying the coupled cluster ansatz allows for the treatment of strong correlation within a single-reference, symmetry-adapted framework. The recently introduced singlet-paired coupled cluster doubles (CCD0) method is one such model, which recovers correct behavior formore » strong correlation without requiring symmetry breaking in the reference. Here, we extend singlet-paired coupled cluster for application to open shells via restricted open-shell singlet-paired coupled cluster singles and doubles (ROCCSD0). The ROCCSD0 approach retains the benefits of standard coupled cluster theory and recovers correct behavior for strongly correlated, open-shell systems using a spin-preserving ROHF reference.« less

Study of the viscosity of hydrocarbon mixtures under pressure and temperature: A critical model of the corresponding states to double reference in the modeling domain.

NASA Astrophysics Data System (ADS)

Ettahir, Aziz; Boned, Christian; Lagourette, Bernard; Kettani, Kamal; Amarrayi, Khaoula; Garoumi, Mohammed

2017-10-01

The studied predictive model of behavior viscosimetric is the model of K.A. Petersen [1]. The dominant idea of this method is to characterize the viscosity of a fluid from two models taken as a reference in passing through a reduced pressure. The method is corresponding state with two references. This study shows that this method is dependent on the choice of reference and for each of the possibilities of C10/C6H6 and C1/C10 references . The results were investigated for four different weight ratios. It shows that the introduction of an adjusted coefficient does not improve significantly compared to results without adjustment factor, which appears to be the best choice. Regarding the influence of the choice of references, generally the two couples appear suitable but we noted that the choice is not necessary. In the case of mixtures containing at least one aromatic, the results are correct, especially if one takes the ratio of adjustment and our ratio without adjustment compared to that of K. A. PETERSEN[1]. The experimental results of the viscosity exhibit a good agreement with the calculated values. We can predict that the relative improvement is the finding that the introduction of the second body of reference (C10) from the model states corresponding to a reference (C1) of the authors.

Norm overlap between many-body states: Uncorrelated overlap between arbitrary Bogoliubov product states

NASA Astrophysics Data System (ADS)

Bally, B.; Duguet, T.

2018-02-01

Background: State-of-the-art multi-reference energy density functional calculations require the computation of norm overlaps between different Bogoliubov quasiparticle many-body states. It is only recently that the efficient and unambiguous calculation of such norm kernels has become available under the form of Pfaffians [L. M. Robledo, Phys. Rev. C 79, 021302 (2009), 10.1103/PhysRevC.79.021302]. Recently developed particle-number-restored Bogoliubov coupled-cluster (PNR-BCC) and particle-number-restored Bogoliubov many-body perturbation (PNR-BMBPT) ab initio theories [T. Duguet and A. Signoracci, J. Phys. G 44, 015103 (2017), 10.1088/0954-3899/44/1/015103] make use of generalized norm kernels incorporating explicit many-body correlations. In PNR-BCC and PNR-BMBPT, the Bogoliubov states involved in the norm kernels differ specifically via a global gauge rotation. Purpose: The goal of this work is threefold. We wish (i) to propose and implement an alternative to the Pfaffian method to compute unambiguously the norm overlap between arbitrary Bogoliubov quasiparticle states, (ii) to extend the first point to explicitly correlated norm kernels, and (iii) to scrutinize the analytical content of the correlated norm kernels employed in PNR-BMBPT. Point (i) constitutes the purpose of the present paper while points (ii) and (iii) are addressed in a forthcoming paper. Methods: We generalize the method used in another work [T. Duguet and A. Signoracci, J. Phys. G 44, 015103 (2017), 10.1088/0954-3899/44/1/015103] in such a way that it is applicable to kernels involving arbitrary pairs of Bogoliubov states. The formalism is presently explicated in detail in the case of the uncorrelated overlap between arbitrary Bogoliubov states. The power of the method is numerically illustrated and benchmarked against known results on the basis of toy models of increasing complexity. Results: The norm overlap between arbitrary Bogoliubov product states is obtained under a closed-form expression allowing its computation without any phase ambiguity. The formula is physically intuitive, accurate, and versatile. It equally applies to norm overlaps between Bogoliubov states of even or odd number parity. Numerical applications illustrate these features and provide a transparent representation of the content of the norm overlaps. Conclusions: The complex norm overlap between arbitrary Bogoliubov states is computed, without any phase ambiguity, via elementary linear algebra operations. The method can be used in any configuration mixing of orthogonal and non-orthogonal product states. Furthermore, the closed-form expression extends naturally to correlated overlaps at play in PNR-BCC and PNR-BMBPT. As such, the straight overlap between Bogoliubov states is the zero-order reduction of more involved norm kernels to be studied in a forthcoming paper.

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

Daleu, C. L.; Plant, R. S.; Woolnough, S. J.

Here, as part of an international intercomparison project, a set of single-column models (SCMs) and cloud-resolving models (CRMs) are run under the weak-temperature gradient (WTG) method and the damped gravity wave (DGW) method. For each model, the implementation of the WTG or DGW method involves a simulated column which is coupled to a reference state defined with profiles obtained from the same model in radiative-convective equilibrium. The simulated column has the same surface conditions as the reference state and is initialized with profiles from the reference state. We performed systematic comparison of the behavior of different models under a consistentmore » implementation of the WTG method and the DGW method and systematic comparison of the WTG and DGW methods in models with different physics and numerics. CRMs and SCMs produce a variety of behaviors under both WTG and DGW methods. Some of the models reproduce the reference state while others sustain a large-scale circulation which results in either substantially lower or higher precipitation compared to the value of the reference state. CRMs show a fairly linear relationship between precipitation and circulation strength. SCMs display a wider range of behaviors than CRMs. Some SCMs under the WTG method produce zero precipitation. Within an individual SCM, a DGW simulation and a corresponding WTG simulation can produce different signed circulation. When initialized with a dry troposphere, DGW simulations always result in a precipitating equilibrium state. The greatest sensitivities to the initial moisture conditions occur for multiple stable equilibria in some WTG simulations, corresponding to either a dry equilibrium state when initialized as dry or a precipitating equilibrium state when initialized as moist. Multiple equilibria are seen in more WTG simulations for higher SST. In some models, the existence of multiple equilibria is sensitive to some parameters in the WTG calculations.« less

Free-energy landscape of intrinsically disordered proteins investigated by all-atom multicanonical molecular dynamics.

PubMed

Higo, Junichi; Umezawa, Koji

2014-01-01

We introduce computational studies on intrinsically disordered proteins (IDPs). Especially, we present our multicanonical molecular dynamics (McMD) simulations of two IDP-partner systems: NRSF-mSin3 and pKID-KIX. McMD is one of enhanced conformational sampling methods useful for conformational sampling of biomolecular systems. IDP adopts a specific tertiary structure upon binding to its partner molecule, although it is unstructured in the unbound state (i.e. the free state). This IDP-specific property is called "coupled folding and binding". The McMD simulation treats the biomolecules with an all-atom model immersed in an explicit solvent. In the initial configuration of simulation, IDP and its partner molecules are set to be distant from each other, and the IDP conformation is disordered. The computationally obtained free-energy landscape for coupled folding and binding has shown that native- and non-native-complex clusters distribute complicatedly in the conformational space. The all-atom simulation suggests that both of induced-folding and population-selection are coupled complicatedly in the coupled folding and binding. Further analyses have exemplified that the conformational fluctuations (dynamical flexibility) in the bound and unbound states are essentially important to characterize IDP functioning.

Designing a multi-objective, multi-support accuracy assessment of the 2001 National Land Cover Data (NLCD 2001) of the conterminous United States

USGS Publications Warehouse

Stehman, S.V.; Wickham, J.D.; Wade, T.G.; Smith, J.H.

2008-01-01

The database design and diverse application of NLCD 2001 pose significant challenges for accuracy assessment because numerous objectives are of interest, including accuracy of land-cover, percent urban imperviousness, percent tree canopy, land-cover composition, and net change. A multi-support approach is needed because these objectives require spatial units of different sizes for reference data collection and analysis. Determining a sampling design that meets the full suite of desirable objectives for the NLCD 2001 accuracy assessment requires reconciling potentially conflicting design features that arise from targeting the different objectives. Multi-stage cluster sampling provides the general structure to achieve a multi-support assessment, and the flexibility to target different objectives at different stages of the design. We describe the implementation of two-stage cluster sampling for the initial phase of the NLCD 2001 assessment, and identify gaps in existing knowledge where research is needed to allow full implementation of a multi-objective, multi-support assessment. ?? 2008 American Society for Photogrammetry and Remote Sensing.

Demonstration of universal parametric entangling gates on a multi-qubit lattice

PubMed Central

Reagor, Matthew; Osborn, Christopher B.; Tezak, Nikolas; Staley, Alexa; Prawiroatmodjo, Guenevere; Scheer, Michael; Alidoust, Nasser; Sete, Eyob A.; Didier, Nicolas; da Silva, Marcus P.; Acala, Ezer; Angeles, Joel; Bestwick, Andrew; Block, Maxwell; Bloom, Benjamin; Bradley, Adam; Bui, Catvu; Caldwell, Shane; Capelluto, Lauren; Chilcott, Rick; Cordova, Jeff; Crossman, Genya; Curtis, Michael; Deshpande, Saniya; El Bouayadi, Tristan; Girshovich, Daniel; Hong, Sabrina; Hudson, Alex; Karalekas, Peter; Kuang, Kat; Lenihan, Michael; Manenti, Riccardo; Manning, Thomas; Marshall, Jayss; Mohan, Yuvraj; O’Brien, William; Otterbach, Johannes; Papageorge, Alexander; Paquette, Jean-Philip; Pelstring, Michael; Polloreno, Anthony; Rawat, Vijay; Ryan, Colm A.; Renzas, Russ; Rubin, Nick; Russel, Damon; Rust, Michael; Scarabelli, Diego; Selvanayagam, Michael; Sinclair, Rodney; Smith, Robert; Suska, Mark; To, Ting-Wai; Vahidpour, Mehrnoosh; Vodrahalli, Nagesh; Whyland, Tyler; Yadav, Kamal; Zeng, William; Rigetti, Chad T.

2018-01-01

We show that parametric coupling techniques can be used to generate selective entangling interactions for multi-qubit processors. By inducing coherent population exchange between adjacent qubits under frequency modulation, we implement a universal gate set for a linear array of four superconducting qubits. An average process fidelity of ℱ = 93% is estimated for three two-qubit gates via quantum process tomography. We establish the suitability of these techniques for computation by preparing a four-qubit maximally entangled state and comparing the estimated state fidelity with the expected performance of the individual entangling gates. In addition, we prepare an eight-qubit register in all possible bitstring permutations and monitor the fidelity of a two-qubit gate across one pair of these qubits. Across all these permutations, an average fidelity of ℱ = 91.6 ± 2.6% is observed. These results thus offer a path to a scalable architecture with high selectivity and low cross-talk. PMID:29423443

Advanced Ceramic Materials for Sharp Hot Structures: Material Development and On-Ground Arc-Jet Qualification Testing on Scaled Demonstrators

NASA Astrophysics Data System (ADS)

Scatteia, L.; Tomassetti, G.; Rufolo, G.; De Filippis, F.; Marino, G.

2005-02-01

This paper describes the work performed by the Italian Aerospace Research Centre (C.I.R.A. S.c.P.A.) in a technology project focused on the applicability of modified diboride compounds structures to the manufacturing of high performance and slender shaped hot structures for reusable launch vehicles. A prototypal multi-material structure, which couple reinforced diborides to a C/SiC frame, has been built with the aim to demonstrate the applicability of an innovative concept of nose cap to the fabrication of real parts to be installed ant subsequently tested on the flying test bed currently under development at CIRA. Particular relevance is given to the on-ground qualification test of the nose-cap scaled demonstrator which is underway at CIRA Arc-Jet facility SCIROCCO. Considering the specific typology of materials investigated, up to date, a consistent tests campaign at laboratory level has been performed and concluded in order to create a complete materials data base. The measured materials properties have been then used as input for the design phase that also used as inputs the aero-thermal loads associated with a reference re-entry mission. Our major preliminary findings indicate that the structure is thermally fully compliant with the environment requirements and shows local mechanical criticalities in specific areas such as the materials interfaces and hot/cold joining parts.

Multi-site precipitation downscaling using a stochastic weather generator

NASA Astrophysics Data System (ADS)

Chen, Jie; Chen, Hua; Guo, Shenglian

2018-03-01

Statistical downscaling is an efficient way to solve the spatiotemporal mismatch between climate model outputs and the data requirements of hydrological models. However, the most commonly-used downscaling method only produces climate change scenarios for a specific site or watershed average, which is unable to drive distributed hydrological models to study the spatial variability of climate change impacts. By coupling a single-site downscaling method and a multi-site weather generator, this study proposes a multi-site downscaling approach for hydrological climate change impact studies. Multi-site downscaling is done in two stages. The first stage involves spatially downscaling climate model-simulated monthly precipitation from grid scale to a specific site using a quantile mapping method, and the second stage involves the temporal disaggregating of monthly precipitation to daily values by adjusting the parameters of a multi-site weather generator. The inter-station correlation is specifically considered using a distribution-free approach along with an iterative algorithm. The performance of the downscaling approach is illustrated using a 10-station watershed as an example. The precipitation time series derived from the National Centers for Environment Prediction (NCEP) reanalysis dataset is used as the climate model simulation. The precipitation time series of each station is divided into 30 odd years for calibration and 29 even years for validation. Several metrics, including the frequencies of wet and dry spells and statistics of the daily, monthly and annual precipitation are used as criteria to evaluate the multi-site downscaling approach. The results show that the frequencies of wet and dry spells are well reproduced for all stations. In addition, the multi-site downscaling approach performs well with respect to reproducing precipitation statistics, especially at monthly and annual timescales. The remaining biases mainly result from the non-stationarity of NCEP precipitation. Overall, the proposed approach is efficient for generating multi-site climate change scenarios that can be used to investigate the spatial variability of climate change impacts on hydrology.

A formation control strategy with coupling weights for the multi-robot system

NASA Astrophysics Data System (ADS)

Liang, Xudong; Wang, Siming; Li, Weijie

2017-12-01

The distributed formation problem of the multi-robot system with general linear dynamic characteristics and directed communication topology is discussed. In order to avoid that the multi-robot system can not maintain the desired formation in the complex communication environment, the distributed cooperative algorithm with coupling weights based on zipf distribution is designed. The asymptotic stability condition for the formation of the multi-robot system is given, and the theory of the graph and the Lyapunov theory are used to prove that the formation can converge to the desired geometry formation and the desired motion rules of the virtual leader under this condition. Nontrivial simulations are performed to validate the effectiveness of the distributed cooperative algorithm with coupling weights.

Predictability of Precipitation Over the Conterminous U.S. Based on the CMIP5 Multi-Model Ensemble

PubMed Central

Jiang, Mingkai; Felzer, Benjamin S.; Sahagian, Dork

2016-01-01

Characterizing precipitation seasonality and variability in the face of future uncertainty is important for a well-informed climate change adaptation strategy. Using the Colwell index of predictability and monthly normalized precipitation data from the Coupled Model Intercomparison Project Phase 5 (CMIP5) multi-model ensembles, this study identifies spatial hotspots of changes in precipitation predictability in the United States under various climate scenarios. Over the historic period (1950–2005), the recurrent pattern of precipitation is highly predictable in the East and along the coastal Northwest, and is less so in the arid Southwest. Comparing the future (2040–2095) to the historic period, larger changes in precipitation predictability are observed under Representative Concentration Pathways (RCP) 8.5 than those under RCP 4.5. Finally, there are region-specific hotspots of future changes in precipitation predictability, and these hotspots often coincide with regions of little projected change in total precipitation, with exceptions along the wetter East and parts of the drier central West. Therefore, decision-makers are advised to not rely on future total precipitation as an indicator of water resources. Changes in precipitation predictability and the subsequent changes on seasonality and variability are equally, if not more, important factors to be included in future regional environmental assessment. PMID:27425819

Predictability of Precipitation Over the Conterminous U.S. Based on the CMIP5 Multi-Model Ensemble.

PubMed

Jiang, Mingkai; Felzer, Benjamin S; Sahagian, Dork

2016-07-18

Characterizing precipitation seasonality and variability in the face of future uncertainty is important for a well-informed climate change adaptation strategy. Using the Colwell index of predictability and monthly normalized precipitation data from the Coupled Model Intercomparison Project Phase 5 (CMIP5) multi-model ensembles, this study identifies spatial hotspots of changes in precipitation predictability in the United States under various climate scenarios. Over the historic period (1950-2005), the recurrent pattern of precipitation is highly predictable in the East and along the coastal Northwest, and is less so in the arid Southwest. Comparing the future (2040-2095) to the historic period, larger changes in precipitation predictability are observed under Representative Concentration Pathways (RCP) 8.5 than those under RCP 4.5. Finally, there are region-specific hotspots of future changes in precipitation predictability, and these hotspots often coincide with regions of little projected change in total precipitation, with exceptions along the wetter East and parts of the drier central West. Therefore, decision-makers are advised to not rely on future total precipitation as an indicator of water resources. Changes in precipitation predictability and the subsequent changes on seasonality and variability are equally, if not more, important factors to be included in future regional environmental assessment.

Secondary Structures in a Freeze-Dried Lignite Humic Acid Fraction Caused by Hydrogen-Bonding of Acidic Protons with Aromatic Rings.

PubMed

Cao, Xiaoyan; Drosos, Marios; Leenheer, Jerry A; Mao, Jingdong

2016-02-16

A lignite humic acid (HA) was separated from inorganic and non-HA impurities (i.e., aluminosilicates, metals) and fractionated by a combination of dialysis and XAD-8 resin. Fractionation revealed a more homogeneous structure of lignite HA. New and more specific structural information on the main lignite HA fraction is obtained by solid-state nuclear magnetic resonance (NMR) spectroscopy. Quantitative (13)C multiple cross-polarization (multiCP) NMR indicated oxidized phenyl propane structures derived from lignin. MultiCP experiments, conducted on potassium HA salts titrated to pH 10 and pH 12, revealed shifts consistent with carboxylate and phenolate formation, but structural changes associated with enolate formation from aromatic beta keto acids were not detected. Two-dimensional (1)H-(13)C heteronuclear correlation (2D HETCOR) NMR indicated aryl-aliphatic ketones, aliphatic and aromatic carboxyl groups, phenol, and methoxy phenyl ethers. Acidic protons from carboxyl groups in both the lignite HA fraction and a synthetic HA-like polycondensate were found to be hydrogen-bonded with electron-rich aromatic rings. Our results coupled with published infrared spectra provide evidence for the preferential hydrogen bonding of acidic hydrogens with electron-rich aromatic rings rather than adjacent carbonyl groups. These hydrogen-bonding interactions likely result from stereochemical arrangements in primary structures and folding.

Studying dyadic structure-function relationships: a review of current modeling approaches and new insights into Ca2+ (mis)handling.

PubMed

Maleckar, Mary M; Edwards, Andrew G; Louch, William E; Lines, Glenn T

2017-01-01

Excitation-contraction coupling in cardiac myocytes requires calcium influx through L-type calcium channels in the sarcolemma, which gates calcium release through sarcoplasmic reticulum ryanodine receptors in a process known as calcium-induced calcium release, producing a myoplasmic calcium transient and enabling cardiomyocyte contraction. The spatio-temporal dynamics of calcium release, buffering, and reuptake into the sarcoplasmic reticulum play a central role in excitation-contraction coupling in both normal and diseased cardiac myocytes. However, further quantitative understanding of these cells' calcium machinery and the study of mechanisms that underlie both normal cardiac function and calcium-dependent etiologies in heart disease requires accurate knowledge of cardiac ultrastructure, protein distribution and subcellular function. As current imaging techniques are limited in spatial resolution, limiting insight into changes in calcium handling, computational models of excitation-contraction coupling have been increasingly employed to probe these structure-function relationships. This review will focus on the development of structural models of cardiac calcium dynamics at the subcellular level, orienting the reader broadly towards the development of models of subcellular calcium handling in cardiomyocytes. Specific focus will be given to progress in recent years in terms of multi-scale modeling employing resolved spatial models of subcellular calcium machinery. A review of the state-of-the-art will be followed by a review of emergent insights into calcium-dependent etiologies in heart disease and, finally, we will offer a perspective on future directions for related computational modeling and simulation efforts.

Uncertainty Quantification in Multi-Scale Coronary Simulations Using Multi-resolution Expansion

NASA Astrophysics Data System (ADS)

Tran, Justin; Schiavazzi, Daniele; Ramachandra, Abhay; Kahn, Andrew; Marsden, Alison

2016-11-01

Computational simulations of coronary flow can provide non-invasive information on hemodynamics that can aid in surgical planning and research on disease propagation. In this study, patient-specific geometries of the aorta and coronary arteries are constructed from CT imaging data and finite element flow simulations are carried out using the open source software SimVascular. Lumped parameter networks (LPN), consisting of circuit representations of vascular hemodynamics and coronary physiology, are used as coupled boundary conditions for the solver. The outputs of these simulations depend on a set of clinically-derived input parameters that define the geometry and boundary conditions, however their values are subjected to uncertainty. We quantify the effects of uncertainty from two sources: uncertainty in the material properties of the vessel wall and uncertainty in the lumped parameter models whose values are estimated by assimilating patient-specific clinical and literature data. We use a generalized multi-resolution chaos approach to propagate the uncertainty. The advantages of this approach lies in its ability to support inputs sampled from arbitrary distributions and its built-in adaptivity that efficiently approximates stochastic responses characterized by steep gradients.

Community-based implementation and effectiveness in a randomized trial of a risk reduction intervention for HIV-serodiscordant couples: study protocol

PubMed Central

2014-01-01

Background The HIV/AIDS epidemic continues to disproportionately affect African American communities in the US, particularly those located in urban areas. Despite the fact that HIV is often transmitted from one sexual partner to another, most HIV prevention interventions have focused only on individuals, rather than couples. This five-year study investigates community-based implementation, effectiveness, and sustainability of ‘Eban II,’ an evidence-based risk reduction intervention for African-American heterosexual, serodiscordant couples. Methods/design This hybrid implementation/effectiveness implementation study is guided by organizational change theory as conceptualized in the Texas Christian University Program Change Model (PCM), a model of phased organizational change from exposure to adoption, implementation, and sustainability. The primary implementation aims are to assist 10 community-based organizations (CBOs) to implement and sustain Eban II; specifically, to partner with CBOs to expose providers to the intervention; facilitate its adoption, implementation and sustainment; and to evaluate processes and determinants of implementation, effectiveness, fidelity, and sustainment. The primary effectiveness aim is to evaluate the effect of Eban II on participant (n = 200 couples) outcomes, specifically incidents of protected sex and proportion of condom use. We will also determine the cost-effectiveness of implementation, as measured by implementation costs and potential cost savings. A mixed methods evaluation will examine implementation at the agency level; staff members from the CBOs will complete baseline measures of organizational context and climate, while key stakeholders will be interviewed periodically throughout implementation. Effectiveness of Eban II will be assessed using a randomized delayed enrollment (waitlist) control design to evaluate the impact of treatment on outcomes at posttest and three-month follow-up. Multi-level hierarchical modeling with a multi-level nested structure will be used to evaluate the effects of agency- and couples-level characteristics on couples-level outcomes (e.g., condom use). Discussion This study will produce important information regarding the value of the Eban II program and a theory-guided implementation process and tools designed for use in implementing Eban II and other evidence-based programs in demographically diverse, resource-constrained treatment settings. Trial registration NCT00644163 PMID:24950708

Community-based implementation and effectiveness in a randomized trial of a risk reduction intervention for HIV-serodiscordant couples: study protocol.

PubMed

Hamilton, Alison B; Mittman, Brian S; Williams, John K; Liu, Honghu H; Eccles, Alicia M; Hutchinson, Craig S; Wyatt, Gail E

2014-06-20

The HIV/AIDS epidemic continues to disproportionately affect African American communities in the US, particularly those located in urban areas. Despite the fact that HIV is often transmitted from one sexual partner to another, most HIV prevention interventions have focused only on individuals, rather than couples. This five-year study investigates community-based implementation, effectiveness, and sustainability of 'Eban II,' an evidence-based risk reduction intervention for African-American heterosexual, serodiscordant couples. This hybrid implementation/effectiveness implementation study is guided by organizational change theory as conceptualized in the Texas Christian University Program Change Model (PCM), a model of phased organizational change from exposure to adoption, implementation, and sustainability. The primary implementation aims are to assist 10 community-based organizations (CBOs) to implement and sustain Eban II; specifically, to partner with CBOs to expose providers to the intervention; facilitate its adoption, implementation and sustainment; and to evaluate processes and determinants of implementation, effectiveness, fidelity, and sustainment. The primary effectiveness aim is to evaluate the effect of Eban II on participant (n = 200 couples) outcomes, specifically incidents of protected sex and proportion of condom use. We will also determine the cost-effectiveness of implementation, as measured by implementation costs and potential cost savings. A mixed methods evaluation will examine implementation at the agency level; staff members from the CBOs will complete baseline measures of organizational context and climate, while key stakeholders will be interviewed periodically throughout implementation. Effectiveness of Eban II will be assessed using a randomized delayed enrollment (waitlist) control design to evaluate the impact of treatment on outcomes at posttest and three-month follow-up. Multi-level hierarchical modeling with a multi-level nested structure will be used to evaluate the effects of agency- and couples-level characteristics on couples-level outcomes (e.g., condom use). This study will produce important information regarding the value of the Eban II program and a theory-guided implementation process and tools designed for use in implementing Eban II and other evidence-based programs in demographically diverse, resource-constrained treatment settings. NCT00644163.