WorldWideScience

Sample records for coupled hydrological-ecological approach

  1. Exchange processes at geosphere-biosphere interface. Current SKB approach and example of coupled hydrological-ecological approach

    Energy Technology Data Exchange (ETDEWEB)

    Woerman, Anders [Swedish Univ. of Agricultural Sciences, Uppsala (Sweden). Dept. of Biometry and Technology

    2003-09-01

    The design of the repository for final disposal of spent nuclear fuel proposed by SKB is based on a multi-barrier system, in which the geosphere and biosphere are the utmost barrier surrounding the engineer barriers. This report briefly reviews the current approach taken by SKB to account for hydrological and ecological processes at the geosphere-biosphere interface (GBI) and their future plans in this area. A simple analysis was performed to shift the focus of performance assessment involving geosphere-biosphere interface modelling from the very simplistic assumption that the quaternary sediments are bypassed to one in which a more detailed model for sub-surface flows is included. This study indicated that, for many assumed ecosystem descriptions, the presence of the GBI leads to lower maximum doses to individual humans compared to a case when the GBI is neglected. This effect is due to the additional 'barrier' offered by the GBI. The main exposure pathways were assumed to occur through the food web. However, particularly the leakage on land through the stream-network and lakes can lead to higher doses due to ecosystem interaction with arable land. A scenario that gives particularly long duration of doses occurs due to land rise and with the transformation of the former bay and lake bed sediments into agricultural land. This effect is due to the significant retention or accumulation in aquatic sediment, which causes high activities to build up with time. Particularly, in combination with changing conditions in climate, humans life-style or geographic conditions (land rise, deforestation,etc.) doses to individual humans can be large.

  2. Coupled hydrological, ecological, decision and economic models for monetary valuation of riparian ecosystem services

    Science.gov (United States)

    Goodrich, D. C.; Brookshire, D.; Broadbent, C.; Dixon, M. D.; Brand, L. A.; Thacher, J.; Benedict, K. K.; Lansey, K. E.; Stromberg, J. C.; Stewart, S.; McIntosh, M.

    2011-12-01

    Water is a critical component for sustaining both natural and human systems. Yet the value of water for sustaining ecosystem services is not well quantified in monetary terms. Ideally decisions involving water resource management would include an apples-to-apples comparison of the costs and benefits in dollars of both market and non-market goods and services - human and ecosystem. To quantify the value of non-market ecosystem services, scientifically defensible relationships must be developed that link the effect of a decision (e.g. human growth) to the change in ecosystem attributes from current conditions. It is this linkage that requires the "poly-disciplinary" coupling of knowledge and models from the behavioral, physical, and ecological sciences. In our experience another key component of making this successful linkage is development of a strong poly-disciplinary scientific team that can readily communicate complex disciplinary knowledge to non-specialists outside their own discipline. The time to build such a team that communicates well and has a strong sense of trust should not be underestimated. The research described in the presentation incorporated hydrologic, vegetation, avian, economic, and decision models into an integrated framework to determine the value of changes in ecological systems that result from changes in human water use. We developed a hydro-bio-economic framework for the San Pedro River Region in Arizona that considers groundwater, stream flow, and riparian vegetation, as well as abundance, diversity, and distribution of birds. In addition, we developed a similar framework for the Middle Rio Grande of New Mexico. There are six research components for this project: (1) decision support and scenario specification, (2) regional groundwater model, (3) the riparian vegetation model, (4) the avian model, (5) methods for displaying the information gradients in the valuation survey instruments (Choice Modeling and Contingent Valuation), and (6

  3. Hydrology, Ecology and Pastoralism in the Sahel: Abrupt Changes in Surface Water Dynamics in a Coupled Natural-Human System

    Science.gov (United States)

    Hanan, N. P.; Prihodko, L.

    2008-12-01

    The Sahelian region of Africa is situated to the south of the Sahara desert, stretching from Senegal in the West to Sudan in the East. It is an area with semi-arid climate (300-600 mm mean annual precipitation) and long, severe, dry seasons (8-9 months without rain). Sahelian vegetation consists of extensive annual grasslands, with low tree and shrub density (generally change and how it may have arisen through interactions between hydrology, ecology, climate, humans, their livestock, and land use patterns in the lake catchment. It is likely that biological and physical thresholds were exceeded during the drought to trigger a temporary state change in the lake from ephemeral to perennial, which then triggered a socio-economic reorganization. We hypothesize that the resulting change in land use may now maintain the lake in its 'perennial' state. For how long remains uncertain. We will, furthermore, explore reports from elsewhere in the Sahel suggesting that this phenomenon may not be unique in space or time. If our hypotheses are correct, the interactions and feedbacks operating in our catchment may have broad implications for the ecology and management of the wider Sahel region.

  4. Climate-hydrology-ecology interactions in glacierized river systems

    Science.gov (United States)

    Hannah, David; Brown, Lee; Milner, Alexander

    2010-05-01

    High climatic sensitivity and low anthropogenic influence make glacierized river basins important environments for examining hydrological and ecological response to global change. This presentation is based on previous and ongoing research in glacierized river basins (located in the French Pyrenees, New Zealand and Swedish Lapland), which adopts an interdisciplinary approach to investigate the climate-hydrology-ecology cascade. Data are used to advance hypotheses concerning impacts of climate change/ variability on glacier river system hydrology and ecology. Aquatic ecosystems in high latitude and altitude environments are influenced strongly by cryospheric and hydrological processes due to links between atmospheric forcing, snowpack/ glacier mass-balance, river runoff, physico-chemistry and biota. In the current phase of global warming, many glaciers are retreating. Shrinking snow and ice-masses may alter spatial and temporal dynamics in bulk basin runoff with significant changes in the relative contributions of snowmelt, glacier-melt and groundwater to stream flow. The timing of peak snow- and ice-melt may shift; and proportion of stream flow sourced from rainfall-runoff and groundwater may increase. In this presentation, the influence of changing water source contributions on physico-chemical habitat and, in turn, benthic communities is assessed using an alternative alpine stream classification. In the future, this model predicts more rapid downstream change in benthic communities as meltwater contributions decline; and, at the basin-scale, biodiversity may be reduced due to less spatio-temporal heterogeneity in water sources contributions and, thus, physico-chemical habitat. Integrated, long-term research into the climate-hydrology-ecology cascade in other glacierized river basins is vital because interdisciplinary science is fundamental: to predicting stream hydrology and ecology under scenarios of future climate/ variability, to assessing the utility of

  5. Hydrology Ecology Study Proposed for the Great Dismal Swamp National Wildlife Refuge 1978

    Data.gov (United States)

    US Fish and Wildlife Service, Department of the Interior — This is a proposal and brief outline of a hydrology/ecology project to be done at the Great Dismal Swamp National Wildlife Refuge. Its objectives are: 1) to examine...

  6. Integrative assessment of hydrological, ecological, and economic systems for water resources management at river basin scale

    Institute of Scientific and Technical Information of China (English)

    Xianglian LI; Xiusheng YANG; Qiong GAO; Yu LI; Suocheng DONG

    2009-01-01

    This study presents a basin-scale integrative hydrological, ecological, and economic (HEE) modeling system, aimed at evaluating the impact of resources management, especially agricultural water resources management, on the sustainability of regional water resources. The hydrological model in the modeling system was adapted from SWAT, the Soil and Water Assessment Tool, to simulate the water balance in terms of soil moisture, evapotranspiration, and streamflow. An ecologi-cal model was integrated into the hydrological model to compute the ecosystem production of biomass production and yield for different land use types. The economic model estimated the monetary values of crop production and water productivity over irrigated areas. The modeling system was primarily integrated and run on a Windows platform and was able to produce simulation results at daily time steps with a spatial resolution of hydrological response unit (HRU). The modeling system was then calibrated over the period from 1983 to 1991 for the upper and middle parts of the Yellow River basin, China.Calibration results showed that the efficiencies of the modeling system in simulating monthly streamflow over 5hydrological stations were from 0.54 to 0.68 with an average of 0.64, indicating an acceptable calibration.Preliminary simulation results from 1986 to 1995 revealed that water use in the study region has largely reduced the streamflow in many parts of the area except for that in the riverhead. Spatial distribution of biomass production, and crop yield showed a strong impact of irrigation on agricultural production. Water productivity over irrigated cropland ranged from 1 to 1640 USD/(ha.mm 1), indicat-ing a wide variation of the production conditions within the study region and a great potential in promoting water use efficiency in low water productivity areas. Generally,simulation results from this study indicated that the modeling system was capable of tracking the temporal and spatial

  7. Hydrologic, ecologic, and geomorphic responses of Brewery Creek to construction of a residential subdivision, Dane County, Wisconsin, 1999-2002

    Science.gov (United States)

    Selbig, William R.; Jopke, Peter L.; Marhshall, David W.; Sorge, Michael J.

    2004-01-01

    The U.S. Geological Survey (USGS), in cooperation with the Dane County Land Conservation Department (LCD) and the Wisconsin Department of Natural Resources (DNR), investigated the instream effects from construction of a residential subdivision on Brewery Creek in Dane County, Wisconsin. The purpose of the investigation was to determine whether a variety of storm-runoff and erosion-control best-management practices (BMPs) would effectively control the overall sediment load, as well as minimize any hydrologic, ecologic, and geomorphic stresses to Brewery Creek.

  8. Human Impacts to Coastal Ecosystems in Puerto Rico (HICE-PR): A Long-Term Remote Sensing, Hydrologic, Ecologic, and Socio-Economic Assessment with Management Implications

    Science.gov (United States)

    Torres-Perez, J. L.; Barreto-Orta, M.; Ortiz, J.; Santiago, L.; Setegn, S. G.; Guild, L. S.; Ramos-Scharron, C. E.; Armstrong, R.; Detres, Y.

    2014-12-01

    For several decades Puerto Rico's coastal and marine ecosystems (CMEs) have suffered the effects of anthropogenic stresses associated to population growth and varying land use. Coral reefs, for instance, have been impacted by sedimentation, increased eutrophication, and coastal water contamination. Here we present an overview of a new NASA project to study human impacts in two priority watersheds (Manatí and Guánica). The project uses an interdisciplinary approach that includes historic and recent remote sensing analysis and hydrological, ecological and socio-economic modeling to provide a multi-decadal assessment of change in coral reefs, seagrass beds, mangroves and sandy beaches. The project's main goal is to evaluate the impacts of land use/land cover changes on the quality and extent of CMEs in priority watersheds in the north and south coasts of Puerto Rico. Methods include assessments of coral reefs benthic communities cover, monitoring of short- and long-term beach geomorphological changes associated with riverine and sediment input, calculation of the economical value of selected CMEs, establish permanent monitoring transects in never before studied coral reef areas, provide recommendations to enhance current coastal policy management practices, and disseminate the results to local stakeholders. This project will include imagery from the Operational Land Imager of Landsat 8 to assess coastal ecosystems extent. Habitat and species distribution maps will be created by incorporating field and remotely-sensed data into an Ecological Niche Factor Analysis. The social component will allow us to study the valuation of specific CMEs attributes from the stakeholder's point of view. Our results and the generality of the methodology will provide for its application to other similar tropical locations.

  9. Multi-Physics Coupling Approaches for Aerospace Numerical Simulations.

    OpenAIRE

    Errera, M.; Dugeai, A.; Girodroux-Lavigne, P.; Garaud, J.D.; Poinot, M.; Cerqueira, S.; Chaineray, G.

    2011-01-01

    International audience; The purpose of this paper is to present coupling strategies for aerospace numerical calculations. In the first part, the basic approach used relies on the partitioned coupling of a finite-volume Navier-Stokes solver and a finite-element solid code. These two separate and independent simulation tools carry out exchanges via a coupling library. Two different applications illustrate the capabilities of this coupling method. The main advantage of this approach is to benefi...

  10. Coupled cluster approach to nuclear physics

    CERN Document Server

    Dean, D J

    2004-01-01

    Using many-body perturbation theory and coupled-cluster theory, we calculate the ground-state energy of He-4 and O-16. We perform these calculations using a no-core G-matrix interaction derived from a realistic nucleon-nucleon potential. Our calculations employ up to two-particle-two-hole coupled-cluster amplitudes.

  11. Hydrological, ecological, land use, economic, and sociocultural evidence for resilience of traditional irrigation communities in New Mexico, USA

    Science.gov (United States)

    Fernald, A.; Guldan, S.; Boykin, K.; Cibils, A.; Gonzales, M.; Hurd, B. H.; Lopez, S.; Ochoa, C. G.; Ortiz, M.; Rivera, J.; Rodriguez, S.; Steele, C. M.

    2014-02-01

    Southwestern US irrigated landscapes are facing upheaval due to climate change-induced water scarcity and economic change-induced land use conversion. Clues to community longevity are found in the traditionally irrigated valleys of northern New Mexico. Human systems have interacted with hydrologic processes over the last 400 yr in river fed irrigated valleys to create linked systems. In this study, we asked if concurrent data from multiple disciplines show that human adapted hydrologic and socioeconomic systems have created conditions for resilience. We identify and describe several areas of resilience: hydrological, ecological, land use, economic, and sociocultural. We found that there are multiple hydrologic benefits of the water seepage from the traditional irrigation systems; it recharges groundwater that recharges rivers, supports threatened biodiversity by maintaining riparian vegetation, and ameliorates impacts of climate change by prolonging streamflow hydrographs. In terms of land use and economics, place-based adaptability manifests itself in transformations of irrigation infrastructure and specific animal and crop systems; as grazing has diminished over time on public land watersheds, it has increased on irrigated valley pastures while outside income allows irrigators to retain their land. Sociocultural evidence shows that traditional local knowledge about the hydrosocial cycle of acequia operations is a key factor in acequia resilience. When irrigators are confronted with unexpected disturbances or changing climate that affect water supply, they adapt specific practices while maintaining community cohesion. Our ongoing work will quantify the multiple disciplinary components of these systems, translate them into a common language of causal loop diagrams, and model future scenarios to identify thresholds and tipping points of sustainability. Early indications are that these systems are not immune to upheaval, but have astonishing resilience.

  12. Disclosure of HIV results among discordant couples in Rakai, Uganda: a facilitated couple counselling approach.

    Science.gov (United States)

    Kairania, Robert; Gray, Ronald H; Kiwanuka, Noah; Makumbi, Fredrick; Sewankambo, Nelson K; Serwadda, David; Nalugoda, Fred; Kigozi, Godfrey; Semanda, John; Wawer, Maria J

    2010-09-01

    Disclosure of HIV sero-positive results among HIV-discordant couples in sub-Saharan Africa is generally low. We describe a facilitated couple counselling approach to enhance disclosure among HIV-discordant couples. Using unique identifiers, 293 HIV-discordant couples were identified through retrospective linkage of married or cohabiting consenting adults individually enrolled into a cohort study and into two randomised trials of male circumcision in Rakai, Uganda. HIV-discordant couples and a random sample of HIV-infected concordant and HIV-negative concordant couples (to mask HIV status) were invited to sensitisation meetings to discuss the benefits of disclosure and couple counselling. HIV-infected partners were subsequently contacted to encourage HIV disclosure to their HIV-uninfected partners. If the index positive partner agreed, the counsellor facilitated the disclosure of HIV results, and provided ongoing support. The proportion of disclosure was determined. Eighty-one per cent of HIV-positive partners in discordant relationships disclosed their status to their HIV-uninfected partners in the presence of the counsellor. The rates of disclosure were 81.3% in male HIV-positive and 80.2% in female HIV-positive discordant couples. Disclosure did not vary by age, education or occupation. In summary, disclosure of HIV-positive results in discordant couples using facilitated couple counselling approach is high, but requires a stepwise process of sensitisation and agreement by the infected partner.

  13. Coupling approaches used in atmospheric entry models

    Science.gov (United States)

    Gritsevich, M. I.

    2012-09-01

    While a planet orbits the Sun, it is subject to impact by smaller objects, ranging from tiny dust particles and space debris to much larger asteroids and comets. Such collisions have taken place frequently over geological time and played an important role in the evolution of planets and the development of life on the Earth. Though the search for near-Earth objects addresses one of the main points of the Asteroid and Comet Hazard, one should not underestimate the useful information to be gleaned from smaller atmospheric encounters, known as meteors or fireballs. Not only do these events help determine the linkages between meteorites and their parent bodies; due to their relative regularity they provide a good statistical basis for analysis. For successful cases with found meteorites, the detailed atmospheric path record is an excellent tool to test and improve existing entry models assuring the robustness of their implementation. There are many more important scientific questions meteoroids help us to answer, among them: Where do these objects come from, what are their origins, physical properties and chemical composition? What are the shapes and bulk densities of the space objects which fully ablate in an atmosphere and do not reach the planetary surface? Which values are directly measured and which are initially assumed as input to various models? How to couple both fragmentation and ablation effects in the model, taking real size distribution of fragments into account? How to specify and speed up the recovery of a recently fallen meteorites, not letting weathering to affect samples too much? How big is the pre-atmospheric projectile to terminal body ratio in terms of their mass/volume? Which exact parameters beside initial mass define this ratio? More generally, how entering object affects Earth's atmosphere and (if applicable) Earth's surface? How to predict these impact consequences based on atmospheric trajectory data? How to describe atmospheric entry

  14. Dynamics of coupled field solitons: A collective coordinate approach

    Indian Academy of Sciences (India)

    Danial Saadatmand; Aliakbar Moradi Marjaneh; Mahdi Heidari

    2014-10-01

    In this paper we consider a class of systems of two coupled real scalar fields in bidimensional space-time, with the main motivation of studying classical stability of soliton solutions using collective coordinate approach. First, we present the class of systems of the collective coordinate equations which are derived using the presented method. After that, we follow the dynamics of the coupled fields with local inhomogeneity like a delta function potential wall as well as a delta function potential well. The results of the investigation of the two coupled fields are compared to each other and the differences are discussed. The method can predict most of the characters of the interaction.

  15. A Hybrid Strong/Weak Coupling Approach to Jet Quenching

    CERN Document Server

    Casalderrey-Solana, Jorge; Milhano, José Guilherme; Pablos, Daniel; Rajagopal, Krishna

    2014-01-01

    We propose and explore a new hybrid approach to jet quenching in a strongly coupled medium. The basis of this phenomenological approach is to treat physics processes at different energy scales differently. The high-$Q^2$ processes associated with the QCD evolution of the jet from production as a single hard parton through its fragmentation, up to but not including hadronization, are treated perturbatively. The interactions between the partons in the shower and the deconfined matter within which they find themselves lead to energy loss. The momentum scales associated with the medium (of the order of the temperature) and with typical interactions between partons in the shower and the medium are sufficiently soft that strongly coupled physics plays an important role in energy loss. We model these interactions using qualitative insights from holographic calculations of the energy loss of energetic light quarks and gluons in a strongly coupled plasma, obtained via gauge/gravity duality. We embed this hybrid model ...

  16. A robust, coupled approach for atomistic-continuum simulation.

    Energy Technology Data Exchange (ETDEWEB)

    Aubry, Sylvie; Webb, Edmund Blackburn, III (Sandia National Laboratories, Albuquerque, NM); Wagner, Gregory John; Klein, Patrick A.; Jones, Reese E.; Zimmerman, Jonathan A.; Bammann, Douglas J.; Hoyt, Jeffrey John (Sandia National Laboratories, Albuquerque, NM); Kimmer, Christopher J.

    2004-09-01

    This report is a collection of documents written by the group members of the Engineering Sciences Research Foundation (ESRF), Laboratory Directed Research and Development (LDRD) project titled 'A Robust, Coupled Approach to Atomistic-Continuum Simulation'. Presented in this document is the development of a formulation for performing quasistatic, coupled, atomistic-continuum simulation that includes cross terms in the equilibrium equations that arise due to kinematic coupling and corrections used for the calculation of system potential energy to account for continuum elements that overlap regions containing atomic bonds, evaluations of thermo-mechanical continuum quantities calculated within atomistic simulations including measures of stress, temperature and heat flux, calculation used to determine the appropriate spatial and time averaging necessary to enable these atomistically-defined expressions to have the same physical meaning as their continuum counterparts, and a formulation to quantify a continuum 'temperature field', the first step towards constructing a coupled atomistic-continuum approach capable of finite temperature and dynamic analyses.

  17. A socio-emotional approach to couple therapy: linking social context and couple interaction.

    Science.gov (United States)

    Knudson-Martin, Carmen; Huenergardt, Douglas

    2010-09-01

    This paper introduces Socio-Emotional Relationship Therapy (SERT), an approach designed to intervene in socio-cultural processes that limit couples' ability to develop mutually supportive relationships, especially within heterosexual relationships. SERT integrates recent advances in neurobiology and the social context of emotion with social constructionist assumptions regarding the fluid and contextual nature of gender, culture, personal identities, and relationship patterns. It advances social constructionist practice through in-session experiential work focused on 4 conditions foundational to mutual support--mutual influence, shared vulnerability, shared relationship responsibility, and mutual attunement. In contrast to couple therapy models that mask power issues, therapist neutrality is not considered possible or desirable. Instead, therapists position themselves to counteract social inequalities. The paper illustrates how empathic engagement of a socio-culturally attuned therapist sets the stage for new socio-cultural experience as it is embodied neurologically and physically in the relationship and discusses therapy as societal intervention. 2010 © FPI, Inc.

  18. Coupling impedances of small discontinuities: A general approach

    Science.gov (United States)

    Kurennoy, Sergey S.; Gluckstern, Robert L.; Stupakov, Gennady V.

    1995-10-01

    A general theory of the beam interaction with small discontinuities of the vacuum chamber of an accelerator is developed taking into account the reaction of radiated waves back on the discontinuity. The reactive impedance calculated earlier is reproduced as the first order and the resistive one as the second order of a perturbation theory based on this general approach. The theory also gives, in an easy and natural way, the analytical results for the frequencies and coupling impedances of the trapped modes due to small discontinuities on the vacuum chamber of a general cross section. Formulas for two important particular cases-a circular and a rectangular chamber-are presented.

  19. Coupling impedances of small discontinuities: A general approach

    Energy Technology Data Exchange (ETDEWEB)

    Kurennoy, S.S.; Gluckstern, R.L. [Physics Department, University of Maryland, College Park, Maryland 20742 (United States); Stupakov, G.V. [Stanford Linear Accelerator Center, Stanford, California 94309 (United States)

    1995-10-01

    A general theory of the beam interaction with small discontinuities of the vacuum chamber of an accelerator is developed taking into account the reaction of radiated waves back on the discontinuity. The reactive impedance calculated earlier is reproduced as the first order and the resistive one as the second order of a perturbation theory based on this general approach. The theory also gives, in an easy and natural way, the analytical results for the frequencies and coupling impedances of the trapped modes due to small discontinuities on the vacuum chamber of a general cross section. Formulas for two important particular cases---a circular and a rectangular chamber---are presented.

  20. Mapping the Generator Coordinate Method to the Coupled Cluster Approach

    CERN Document Server

    Stuber, Jason L

    2015-01-01

    The generator coordinate method (GCM) casts the wavefunction as an integral over a weighted set of non-orthogonal single determinantal states. In principle this representation can be used like the configuration interaction (CI) or shell model to systematically improve the approximate wavefunction towards an exact solution. In practice applications have generally been limited to systems with less than three degrees of freedom. This bottleneck is directly linked to the exponential computational expense associated with the numerical projection of broken symmetry Hartree-Fock (HF) or Hartree-Fock-Bogoliubov (HFB) wavefunctions and to the use of a variational rather than a bi-variational expression for the energy. We circumvent these issues by choosing a hole-particle representation for the generator and applying algebraic symmetry projection, via the use of tensor operators and the invariant mean (operator average). The resulting GCM formulation can be mapped directly to the coupled cluster (CC) approach, leading...

  1. $T$-Matrix Approach to Strongly Coupled QGP

    CERN Document Server

    Liu, Shuai Y F

    2016-01-01

    Based on a thermodynamic $T$-matrix approach we extract the potential $V$ between two static charges in the quark-gluon plasma (QGP) from fits to the pertinent lattice-QCD free energy. With suitable relativistic corrections we utilize this new potential to compute heavy-quark transport coefficients and compare the results to previous calculations using either $F$ or $U$ as potential. We then discuss a generalization of the $T$-matrix re-summation to a "matrix $\\log$" re-summation of $t$-channel diagrams for the grand partition function of the QGP in the Luttinger-Ward skeleton diagram formalism. With $V$ as a non-perturbative driving kernel in the light-parton sector, we obtain the QGP equation of state from fits to lattice-QCD data. The resulting light-parton spectral functions are characterized by large thermal widths at small momenta, indicating the dissolution of quasi-particles in a strongly coupled QGP.

  2. Convergent Close-Coupling Approach to Electron-Atom Collisions

    Science.gov (United States)

    Bray, Igor; Stelbovics, Andris

    2007-01-01

    It was with great pleasure and honour to accept the invitation to make a presentation at the symposium celebrating the life-long work of Aaron Temkin and Richard Drachman. The work of Aaron Temkin was particularly influential on our own during the development of the CCC method for electron-atom collisions. There are a number of key problems that need to be dealt with when developing a general computational approach to such collisions. Traditionally, the electron energy range was subdivided into the low, intermediate, and high energies. At the low energies only a finite number of channels are open and variational or close-coupling techniques could be used to obtain accurate results. At high energies an infinite number of discrete channels and the target continuum are open, but perturbative techniques are able to yield accurate results. However, at the intermediate energies perturbative techniques fail and computational approaches need to be found for treating the infinite number of open channels. In addition, there are also problems associated with the identical nature of electrons and the difficulty of implementing the boundary conditions for ionization processes. The beauty of the Temkin-Poet model of electron-hydrogen scattering is that it simplifies the full computational problem by neglecting any non-zero orbital angular momenta in the partial-wave expansion, without loosing the complexity associated with the above-mentioned problems. The unique nature of the problem allowed for accurate solution leading to benchmark results which could then be used to test the much more general approaches to electron-atom collision problems. The immense value of the Temkin-Poet model is readily summarised by the fact that the initial papers of Temkin and Poet have been collectively cited around 250 times to date and are still being cited in present times. Many of the citations came from our own work during the course of the development of the CCC method, which we now describe.

  3. T-Matrix Approach to Strongly Coupled QGP

    Science.gov (United States)

    Liu, Shuai Y. F.; Rapp, Ralf

    2017-01-01

    Based on a thermodynamic T-matrix approach we extract the potential V between two static charges in the quark-gluon plasma (QGP) from ts to the pertinent lattice-QCD free energy. With suitable relativistic corrections we utilize this new potential to compute heavy-quark transport coefficients and compare the results to previous calculations using either F or U as potential. We then discuss a generalization of the T-matrix re-summation to a “matrix log” re-summation of t-channel diagrams for the grand partition function of the QGP in the Luttinger-Ward skeleton diagram formalism. With V as a non-perturbative driving kernel in the light-parton sector, we obtain the QGP equation of state from ts to lattice-QCD data. The resulting light-parton spectral functions are characterized by large thermal widths at small momenta, indicating the dissolution of quasi-particles in a strongly coupled QGP.

  4. Finite Element Approach for Coupled Striplines Embedded in Dielectric Material

    Directory of Open Access Journals (Sweden)

    Matthew N.O. Sadiku

    2013-03-01

    Full Text Available In this paper, we present finite element method (FEM to investigate the quasi-static analysis of two dimensional (2D shielded two coupled stripline structures for microelectronic devices.  In the proposed method, we specifically determine the values of capacitance per unit length and inductance per unit length of shielded two vertically coupled striplines and shielded two coupled striplines embedded in dielectric material.  Extensive simulation results are presented, and some comparative results are given by other methods and found them to be in excellent agreement. Furthermore, we determine the quasi-TEM spectral for the potential distribution of these shielded two coupled striplines.

  5. Robust, Low Loss Approach for Fiber to Waveguide Coupling Project

    Data.gov (United States)

    National Aeronautics and Space Administration — This NASA Phase I SBIR effort proposes to establish the feasibility of significantly improving coupling at fiber to waveguide interfaces for the manufacture of low...

  6. Disarming jealousy in couples relationships: a multidimensional approach.

    Science.gov (United States)

    Scheinkman, Michele; Werneck, Denise

    2010-12-01

    Jealousy is a powerful emotional force in couples' relationships. In just seconds it can turn love into rage and tenderness into acts of control, intimidation, and even suicide or murder. Yet it has been surprisingly neglected in the couples therapy field. In this paper we define jealousy broadly as a hub of contradictory feelings, thoughts, beliefs, actions, and reactions, and consider how it can range from a normative predicament to extreme obsessive manifestations. We ground jealousy in couples' basic relational tasks and utilize the construct of the vulnerability cycle to describe processes of derailment. We offer guidelines on how to contain the couple's escalation, disarm their ineffective strategies and power struggles, identify underlying vulnerabilities and yearnings, and distinguish meanings that belong to the present from those that belong to the past, or to other contexts. The goal is to facilitate relational and personal changes that can yield a better fit between the partners' expectations.

  7. Synchronised approach for intrauterine insemination in subfertile couples

    NARCIS (Netherlands)

    Cantineau, Astrid E. P.; Janssen, Mirjam J.; Cohlen, Ben J.; Allersma, Thomas

    2014-01-01

    Background In many countries intrauterine insemination (IUI) is the treatment of first choice for a subfertile couple when the infertility work up reveals an ovulatory cycle, at least one open Fallopian tube and sufficient spermatozoa. The final goal of this treatment is to achieve a pregnancy and d

  8. A Typology of Approaches to Child Care: The Centerpiece of Organizing Family Life for Dual-Earner Couples.

    Science.gov (United States)

    Hertz, Rosanna

    1997-01-01

    Explores the critical factors that explain couples' choice of day care arrangements. Results show that the different approaches couples use are the "mothering" approach, the parenting approach, or the market approach. Changing sentiments about mothering and its centrality in how couples organize and integrate family and work lives are discussed.…

  9. Spin-orbit coupling a recursion method approach

    CERN Document Server

    Huda, A U; Mookerjee, A; Paudyal, D

    2003-01-01

    Relativistic effects play a significant role in alloys of the heavier elements. The majority of earlier works on alloys had included the scalar relativistic corrections. We present here a methodology to take into account the spin-orbit coupling using the recursion method. The basis used for the representation of the Hamiltonian is the TB-LMTO, since its sparseness is an essential requirement for recursion. The recursion technique can then be extended to augmented space to deal with disordered alloys or rough surfaces.

  10. Constraining Unsaturated Hydraulic Parameters Using the Latin Hypercube Sampling Method and Coupled Hydrogeophysical Approach

    Science.gov (United States)

    Farzamian, Mohammad; Monteiro Santos, Fernando A.; Khalil, Mohamed A.

    2017-09-01

    The coupled hydrogeophysical approach has proved to be a valuable tool for improving the use of geoelectrical data for hydrological model parameterization. In the coupled approach, hydrological parameters are directly inferred from geoelectrical measurements in a forward manner to eliminate the uncertainty connected to the independent inversion of electrical resistivity data. Several numerical studies have been conducted to demonstrate the advantages of a coupled approach; however, only a few attempts have been made to apply the coupled approach to actual field data. In this study, we developed a 1D coupled hydrogeophysical code to estimate the van Genuchten-Mualem model parameters, K s, n, θ r and α, from time-lapse vertical electrical sounding data collected during a constant inflow infiltration experiment. van Genuchten-Mualem parameters were sampled using the Latin hypercube sampling method to provide a full coverage of the range of each parameter from their distributions. By applying the coupled approach, vertical electrical sounding data were coupled to hydrological models inferred from van Genuchten-Mualem parameter samples to investigate the feasibility of constraining the hydrological model. The key approaches taken in the study are to (1) integrate electrical resistivity and hydrological data and avoiding data inversion, (2) estimate the total water mass recovery of electrical resistivity data and consider it in van Genuchten-Mualem parameters evaluation and (3) correct the influence of subsurface temperature fluctuations during the infiltration experiment on electrical resistivity data. The results of the study revealed that the coupled hydrogeophysical approach can improve the value of geophysical measurements in hydrological model parameterization. However, the approach cannot overcome the technical limitations of the geoelectrical method associated with resolution and of water mass recovery.

  11. [G-protein-coupled receptors targeting: the allosteric approach].

    Science.gov (United States)

    Sebag, Julien A; Pantel, Jacques

    2012-10-01

    G-protein-coupled receptors (GPCR) are a major family of drug targets. Essentially all drugs targeting these receptors on the market compete with the endogenous ligand (agonists or antagonists) for binding the receptor. Recently, non-competitive compounds binding to distinct sites from the cognate ligand were documented in various classes of these receptors. These compounds, called allosteric modulators, generally endowed of a better selectivity are able to modulate specifically the endogenous signaling of the receptor. To better understand the promising potential of this class of GPCRs targeting compounds, this review highlights the properties of allosteric modulators, the strategies used to identify them and the challenges associated with the development of these compounds.

  12. Coupling surface and mantle dynamics: A novel experimental approach

    Science.gov (United States)

    Kiraly, Agnes; Faccenna, Claudio; Funiciello, Francesca; Sembroni, Andrea

    2015-05-01

    Recent modeling shows that surface processes, such as erosion and deposition, may drive the deformation of the Earth's surface, interfering with deeper crustal and mantle signals. To investigate the coupling between the surface and deep process, we designed a three-dimensional laboratory apparatus, to analyze the role of erosion and sedimentation, triggered by deep mantle instability. The setup is constituted and scaled down to natural gravity field using a thin viscous sheet model, with mantle and lithosphere simulated by Newtonian viscous glucose syrup and silicon putty, respectively. The surface process is simulated assuming a simple erosion law producing the downhill flow of a thin viscous material away from high topography. The deep mantle upwelling is triggered by the rise of a buoyant sphere. The results of these models along with the parametric analysis show how surface processes influence uplift velocity and topography signals.

  13. A general approach for calculating coupling impedances of small discontinuities

    CERN Document Server

    Kurennoy, S S; Stupakov, G V; Kurennoy, Sergey S; Gluckstern, Robert L; Stupakov, Gennady V

    1995-01-01

    A general theory of the beam interaction with small discontinuities of the vacuum chamber is developed taking into account the reaction of radiated waves back on the discontinuity. The reactive impedance calculated earlier is reproduced as the first order, and the resistive one as the second order of a perturbation theory based on this general approach. The theory also gives, in a very natural way, the results for the trapped modes due to small discontinuities obtained earlier by a different method.

  14. A General approach for calculating coupling impedances of small discontinuities

    Science.gov (United States)

    Kurennoy, Sergei S.; Gluckstern, Robert L.; Stupakov, Gennady V.

    A general theory of the beam interaction with small discontinuities of the vacuum chamber is developed taking into account the reaction of radiated waves back on the discontinuity. The reactive impedance calculated earlier is reproduced as the first order, and the resistive one as the second order of a perturbation theory based on this general approach. The theory also gives, in a very natural way, the results for the trapped modes due to small discontinuities obtained earlier by a different method.

  15. All-possible-couplings approach to measuring probabilistic context.

    Directory of Open Access Journals (Sweden)

    Ehtibar N Dzhafarov

    Full Text Available From behavioral sciences to biology to quantum mechanics, one encounters situations where (i a system outputs several random variables in response to several inputs, (ii for each of these responses only some of the inputs may "directly" influence them, but (iii other inputs provide a "context" for this response by influencing its probabilistic relations to other responses. These contextual influences are very different, say, in classical kinetic theory and in the entanglement paradigm of quantum mechanics, which are traditionally interpreted as representing different forms of physical determinism. One can mathematically construct systems with other types of contextuality, whether or not empirically realizable: those that form special cases of the classical type, those that fall between the classical and quantum ones, and those that violate the quantum type. We show how one can quantify and classify all logically possible contextual influences by studying various sets of probabilistic couplings, i.e., sets of joint distributions imposed on random outputs recorded at different (mutually incompatible values of inputs.

  16. Creating a duet: The Couples Life Story Approach in the United States and Japan.

    Science.gov (United States)

    Ingersoll-Dayton, Berit; Spencer, Beth; Campbell, Ruth; Kurokowa, Yukiko; Ito, Mio

    2016-07-01

    There is a global need for interventions that help couples who are dealing with dementia. This paper describes the way in which interventionists from the United States and Japan participated in the development of an intervention for dyads in which one person is experiencing memory loss. The 5-week intervention, the Couples Life Story Approach, helps dyads to reminisce about their life together as a couple, to work on their patterns of communication, and to develop a Life Story Book. Based on an analysis of cases conducted in the United States (n = 20 couples) and Japan (n = 9 couples), this paper highlights the cross-fertilization process that has occurred as interventionists from the two countries have shared their experiences with one another. Using case illustrations, the discussion focuses on the clinical themes that have emerged for couples in the United States and Japan.

  17. Comparison of Integrated Systemic and Emotionally Focused Approaches to Couples Therapy.

    Science.gov (United States)

    Goldman, A.; Greenberg, L.

    1992-01-01

    Compared couples receiving 2 marital therapy approaches and control group over 10-week treatment period. Integrated systemic therapy (IST) and emotionally focused approach (EFT) both were found to be superior to control and to be equally effective in alleviating marital distress, facilitating conflict resolution and goal attainment, and reducing…

  18. Distributed Multipolar Expansion Approach to Calculation of Excitation Energy Transfer Couplings.

    Science.gov (United States)

    Błasiak, Bartosz; Maj, Michał; Cho, Minhaeng; Góra, Robert W

    2015-07-14

    We propose a new approach for estimating the electrostatic part of the excitation energy transfer (EET) coupling between electronically excited chromophores based on the transition density-derived cumulative atomic multipole moments (TrCAMM). In this approach, the transition potential of a chromophore is expressed in terms of truncated distributed multipolar expansion and analytical formulas for the TrCAMMs are derived. The accuracy and computational feasibility of the proposed approach is tested against the exact Coulombic couplings, and various multipole expansion truncation schemes are analyzed. The results of preliminary calculations show that the TrCAMM approach is capable of reproducing the exact Coulombic EET couplings accurately and efficiently and is superior to other widely used schemes: the transition charges from electrostatic potential (TrESP) and the transition density cube (TDC) method.

  19. Derivation of the electronic nonadiabatic coupling field in molecular systems: an algebraic-vectorial approach.

    Science.gov (United States)

    Vértesi, T; Vibók, A; Halász, G J; Baer, M

    2004-05-08

    In this Communication it is suggested that various elements of the nonadiabatic coupling matrix, tau(jk)(s) are created by the singular nonadiabatic coupling terms of the system. Moreover, given the spatial distribution of these coupling terms in the close vicinity of their singularity points yields, according to this approach, the integrated intensity of the field at every point in the region of interest. To support these statements we consider the conical intersections of the three lower states of the H+H(2) system: From an ab initio treatment we obtain the nonadiabatic coupling terms around each conical intersection separately (at its close vicinity) and having those, create the field at every desired point employing vector-algebra. This approach is also used to calculate the intensity of the Curl of those matrix elements that lack their own sources [tau(13)(s) in the present case]. The final results are compared with relevant ab initio calculations.

  20. The antiferromagnetic cross-coupled spin ladder: Quantum fidelity and tensor networks approach

    Science.gov (United States)

    Chen, Xi-Hao; Cho, Sam Young; Zhou, Huan-Qiang; Batchelor, Murray T.

    2016-05-01

    We investigate the phase diagram of the cross-coupled Heisenberg spin ladder with antiferromagnetic couplings. For this model, the results for the existence of the columnar dimer phase, which was predicted on the basis of weak coupling field theory renormalization group arguments, have been conflicting. The numerical work on this model has been based on various approaches, including exact diagonalization, series expansions and density-matrix renormalization group calculations. Using the recently-developed tensor network states and groundstate fidelity approach for quantum spin ladders, we find no evidence for the existence of the columnar dimer phase. We also provide an argument based on the symmetry of the Hamiltonian, which suggests that the phase diagram for antiferromagnetic couplings consists of a single line separating the rung-singlet and the Haldane phases.

  1. Point-coupling models from mesonic hyper massive limit and mean-field approaches

    Energy Technology Data Exchange (ETDEWEB)

    Lourenco, O.; Dutra, M., E-mail: odilon@ita.br [Departamento de Fisica, Instituto Tecnologico da Aeronautica - CTA, Sao Jose dos Campos, SP (Brazil); Delfino, Antonio, E-mail: delfino@if.uff.br [Instituto de Fisica, Universidade Federal Fluminense, Niteroi, RJ (Brazil); Amaral, R.L.P.G. [Center for Theoretical Physics, Massachusetts Institute of Technology, Cambridge, MA (United States)

    2012-08-15

    t In this work, we show how nonlinear point coupling models, described by a Lagrangian density containing only terms up to fourth order in the fermion condensate ({Psi}-bar{Psi}), are derived from a modified meson exchange nonlinear Walecka model. We present two methods of derivation, namely the hyper massive meson limit within a functional integral approach and the mean-field approximation, in which equations of state at zero temperature of the nonlinear point-coupling models are directly obtained. (author)

  2. Heterocyclization Approach for Electrooxidative Coupling of Functional Primary Alkylamines with Aromatics.

    Science.gov (United States)

    Morofuji, Tatsuya; Shimizu, Akihiro; Yoshida, Jun-ichi

    2015-08-12

    A new approach for electrooxidative coupling of aromatic compounds and primary alkylamines bearing a functional group such as a hydroxyl group and an amino group was developed. The key to the success of the transformation is heterocyclization of functional primary alkylamines. Treatment of primary alkylamines bearing a functional group with nitriles or their equivalents gives the corresponding heterocycles. The electrochemical oxidation of aromatic substrates in the presence of the heterocycles followed by chemical reaction under nonoxidative conditions gave the desired coupling products.

  3. Renewal Approach to the Analysis of the Asynchronous State for Coupled Noisy Oscillators

    CERN Document Server

    Farkhooi, Farzad

    2015-01-01

    We develop a framework in which the activity of nonlinear pulse-coupled oscillators is posed within the renewal theory. In this approach, the evolution of inter-event density allows for a self-consistent calculation that determines the asynchronous state and its stability. This framework, can readily be extended to the analysis of systems with more state variables. To exhibit this, we study a nonlinear pulse-coupled system, where couplings are dynamic and activity dependent. We investigate stability of this system and we show it undergoes a super-critical Hopf bifurcation to collective synchronization.

  4. Systematic approach for designing zero-DGD coupled multi-core optical fibers.

    Science.gov (United States)

    Parto, Midya; Eftekhar, Mohammad Amin; Miri, Mohammad-Ali; Amezcua-Correa, Rodrigo; Li, Guifang; Christodoulides, Demetrios N

    2016-05-01

    An analytical method is presented for designing N-coupled multi-core fibers with zero differential group delay. This approach effectively reduces the problem to a system of N-1 algebraic equations involving the associated coupling coefficients and propagation constants, as obtained from coupled mode theory. Once the parameters of one of the cores are specified, the roots of the resulting N-1 equations can be used to determine the characteristics of the remaining waveguide elements. Using this technique, a number of pertinent geometrical configurations are investigated to minimize intermodal dispersion.

  5. A systematic approach for designing zero-DGD coupled multi-core optical fibers

    CERN Document Server

    Parto, Midya; Miri, Mohammad-Ali; Amezcua-Correa, Rodrigo; Li, Guifang; Christodoulides, Demetrios N

    2016-01-01

    An analytical method is presented for designing N-coupled multi-core fibers with zero differential group delay. This approach effectively reduces the problem to a system of N-1 algebraic equations involving the associated coupling coefficients and propagation constants as obtained from coupled mode theory. Once the parameters of one of the cores are specified, the roots of the resulting N-1 equations can then be used to determine the characteristics of the remaining waveguide elements. Using this technique, a number of pertinent geometrical configurations are investigated in order to minimize intermodal dispersion.

  6. A Coupled Multiphysics Approach for Simulating Induced Seismicity, Ground Acceleration and Structural Damage

    Science.gov (United States)

    Podgorney, Robert; Coleman, Justin; Wilkins, Amdrew; Huang, Hai; Veeraraghavan, Swetha; Xia, Yidong; Permann, Cody

    2017-04-01

    Numerical modeling has played an important role in understanding the behavior of coupled subsurface thermal-hydro-mechanical (THM) processes associated with a number of energy and environmental applications since as early as the 1970s. While the ability to rigorously describe all key tightly coupled controlling physics still remains a challenge, there have been significant advances in recent decades. These advances are related primarily to the exponential growth of computational power, the development of more accurate equations of state, improvements in the ability to represent heterogeneity and reservoir geometry, and more robust nonlinear solution schemes. The work described in this paper documents the development and linkage of several fully-coupled and fully-implicit modeling tools. These tools simulate: (1) the dynamics of fluid flow, heat transport, and quasi-static rock mechanics; (2) seismic wave propagation from the sources of energy release through heterogeneous material; and (3) the soil-structural damage resulting from ground acceleration. These tools are developed in Idaho National Laboratory's parallel Multiphysics Object Oriented Simulation Environment, and are integrated together using a global implicit approach. The governing equations are presented, the numerical approach for simultaneously solving and coupling the three coupling physics tools is discussed, and the data input and output methodology is outlined. An example is presented to demonstrate the capabilities of the coupled multiphysics approach. The example involves simulating a system conceptually similar to the geothermal development in Basel Switzerland, and the resultant induced seismicity, ground motion and structural damage is predicted.

  7. A tightly-coupled domain-decomposition approach for highly nonlinear stochastic multiphysics systems

    Science.gov (United States)

    Taverniers, Søren; Tartakovsky, Daniel M.

    2017-02-01

    Multiphysics simulations often involve nonlinear components that are driven by internally generated or externally imposed random fluctuations. When used with a domain-decomposition (DD) algorithm, such components have to be coupled in a way that both accurately propagates the noise between the subdomains and lends itself to a stable and cost-effective temporal integration. We develop a conservative DD approach in which tight coupling is obtained by using a Jacobian-free Newton-Krylov (JfNK) method with a generalized minimum residual iterative linear solver. This strategy is tested on a coupled nonlinear diffusion system forced by a truncated Gaussian noise at the boundary. Enforcement of path-wise continuity of the state variable and its flux, as opposed to continuity in the mean, at interfaces between subdomains enables the DD algorithm to correctly propagate boundary fluctuations throughout the computational domain. Reliance on a single Newton iteration (explicit coupling), rather than on the fully converged JfNK (implicit) coupling, may increase the solution error by an order of magnitude. Increase in communication frequency between the DD components reduces the explicit coupling's error, but makes it less efficient than the implicit coupling at comparable error levels for all noise strengths considered. Finally, the DD algorithm with the implicit JfNK coupling resolves temporally-correlated fluctuations of the boundary noise when the correlation time of the latter exceeds some multiple of an appropriately defined characteristic diffusion time.

  8. The Efficacy of the Narrative Therapy Approach in Reducing Couples’ Conflicts Through Couples Therapy

    Directory of Open Access Journals (Sweden)

    Hamidi

    2016-08-01

    Full Text Available Background Conflict among couples is one of the most important issues in the family and often causes wives to refer for therapy. One of the most important therapeutic approaches is narrative therapy, the efficacy of which is investigated in this paper. Objectives The aim of this paper is to investigate the effectiveness of couples therapy with a narrative therapy approach for reducing couples’ conflicts. Methods This semi-experimental study used pre-test and post-test assessments to examine the efficiency of the narrative therapy approach. The study population consisted of all couples who had been married for at least 5 years and were referred to a psychology clinic for marital conflicts. Thirty couples (60 participants were selected randomly and then split into two groups of 15 couples each an experimental group and a control group. A pre-test inventory of marital conflict via a validated form was completed for both groups. Next, 8 sessions of group counseling (couples therapy with a narrative therapy approach was performed for the experimental group while the control group remained untreated. Finally, a post-test inventory of marital conflict was completed for both groups. Results The analysis of covariance of the couples’ marital conflicts between the experimental and control groups was significant (P ≤ 0.001, F value = 104.8, confidence level: 99%. The intervention of therapy reduced couples’ conflicts, increased the level of their cooperation, and improved their sexual relationship. Conclusions The results of this study show that narrative therapy is a suitable approach for solving couples’ conflicts.

  9. A fully-coupled approach combining plastic deformation and liquid lubrication

    DEFF Research Database (Denmark)

    Üstünyagiz, Esmeray; Christiansen, Peter; Nielsen, Chris Valentin

    This paper presents a new approach based on a fully coupled procedure in which the lubricant flow and theplastic deformation of the metallic material are solved simultaneously. The approach is applied to strip reduction of asheet with surface pockets in order to investigate the escape of the lubr......This paper presents a new approach based on a fully coupled procedure in which the lubricant flow and theplastic deformation of the metallic material are solved simultaneously. The approach is applied to strip reduction of asheet with surface pockets in order to investigate the escape...... of the lubricant from the pocket by means of MicroPlasto HydroDynamic Lubrication (MPHDL) and Micro Plasto HydroStatic Lubrication (MPHSL) mechanisms....

  10. On the pole content of coupled channels chiral approaches used for the K bar N system

    Science.gov (United States)

    Cieplý, A.; Mai, M.; Meißner, Ulf-G.; Smejkal, J.

    2016-10-01

    Several theoretical groups describe the antikaon-nucleon interaction at low energies within approaches based on the chiral SU(3) dynamics and including next-to-leading order contributions. We present a comparative analysis of the pertinent models and discuss in detail their pole contents. It is demonstrated that the approaches lead to very different predictions for the K- p amplitude extrapolated to subthreshold energies as well as for the K- n amplitude. The origin of the poles generated by the models is traced to the so-called zero coupling limit, in which the inter-channel couplings are switched off. This provides new insights into the pole contents of the various approaches. In particular, different concepts of forming the Λ (1405) resonance are revealed and constraints related to the appearance of such poles in a given approach are discussed.

  11. Titratable Macroions in Multivalent Electrolyte Solutions: Strong Coupling Dressed Ion Approach

    CERN Document Server

    Adzic, Natasa

    2016-01-01

    We present a theoretical description of the effect of polyvalent ions on the interaction between titratable macro-ions. The model system consists of two point-like macro-ions with dissociable sites, immersed in an asymmetric ionic mixture of monovalent and polyvalent salts. We formulate a {\\em dressed ion strong coupling theory}, based on the decomposition of the asymmetric ionic mixture into a weakly electrostatically coupled monovalent salt, and into polyvalent ions that are strongly electrostatically coupled to the titratable macro-ions. The charge of the macroions is not considered as fixed, but is allowed to respond to local bathing solution parameters (electrostatic potential, $pH$ of the solution, salt concentration) through a simple {\\em charge regulation} model. The approach presented, yielding an effective polyvalent-ion mediated interaction between charge-regulated macro-ions at various solution conditions, describes the strong coupling equivalent of the Kirkwood-Schumaker interaction.

  12. Incorporating couples-based approaches into HIV prevention for gay and bisexual men: opportunities and challenges.

    Science.gov (United States)

    Purcell, David W; Mizuno, Yoko; Smith, Dawn K; Grabbe, Kristina; Courtenay-Quick, Cari; Tomlinson, Hank; Mermin, Jonathan

    2014-01-01

    Thirty years after the beginning of the HIV epidemic, gay, bisexual, and other men who have sex with men (collectively called MSM) bear a disproportionate burden of HIV in the United States and continue to acquire a distressingly high number and proportion of new infections. Historically, HIV prevention for MSM has been focused on individual-level behavior change, rarely intervening with MSM as part of a couple. Yet, an estimated 33–67% of HIV infections among MSM are acquired from primary sexual partners, suggesting that work with MSM as couples could be an important contributor to prevention. Given the emergence of high impact combination HIV prevention, it is timely to consider how work with the broad variety of male couples can improve both personal and community health. Couples HIV testing and counseling for MSM is an important advance for identifying men who are unaware that they are HIV-positive, identifying HIV-discordant couples, and supporting men who want to learn their HIV status with their partner. Once men know their HIV status, new advances in biomedical prevention, which can dramatically reduce risk of HIV transmission or acquisition, allow men to make prevention decisions that can protect themselves and their partners. This paper highlights the present-day challenges and benefits of using a couples-based approach with MSM in the era of combination prevention to increase knowledge of HIV status, increase identification of HIV discordant couples to improve targeting prevention services,and support mutual disclosure of HIV status.

  13. Light-Quark Baryon Spectroscopy within ANL-Osaka Dynamical Coupled-Channels Approach

    Science.gov (United States)

    Kamano, Hiroyuki

    2016-10-01

    Recent results on the study of light-quark baryons with the ANL-Osaka dynamical coupled-channels (DCC) approach are presented, which contain the N^* and Δ ^* spectroscopy via the analysis of π N and γ N reactions and the Λ ^* and Σ ^* spectroscopy via the analysis of K^- p reactions. A recent application of our DCC approach to neutrino-nucleon reactions in the resonance region is also presented.

  14. An agent-based negotiation approach for balancing multiple coupled control domains

    DEFF Research Database (Denmark)

    Umair, Aisha; Clausen, Anders; Jørgensen, Bo Nørregaard

    2015-01-01

    Solving multi-objective multi-issue negotiation problems involving interdependent issues distributed among multiple control domains is inherent to most non-trivial cyber-physical systems. In these systems, the coordinated operation of interconnected subsystems performing autonomous control....... The proposed approach can solve negotiation problems with interdependent issues across multiple coupled control domains. We demonstrate our approach by solving a coordination problem where a Combined Heat and Power Plant must allocate electricity for three commercial greenhouses to ensure the required plant...

  15. Time Dependent Coupled Cluster Approach to Resonance Raman Excitation Profiles from General Anharmonic Surfaces

    Directory of Open Access Journals (Sweden)

    M. Durga Prasad

    2002-05-01

    Full Text Available Abstract: A time dependent coupled cluster approach to the calculation of Resonance Raman excitation profiles on general anharmonic surfaces is presented. The vibrational wave functions on the ground electronic surface are obtained by the coupled cluster method (CCM. It is shown that the propagation of the vibrational ground state on the upper surface is equivalent to propagation of the vacuum state by an effective hamiltonian generated by the similarity transformation of the vibrational hamiltonian of that surface by the CCM wave operator of the lower surface up to a normalization constant. This time propagation is carried out by the time-dependent coupled cluster method in a time dependent frame. Numerical studies are presented to asses the validity of the approach.

  16. Geometry Optimization Approaches of Inductively Coupled Printed Spiral Coils for Remote Powering of Implantable Biomedical Sensors

    Directory of Open Access Journals (Sweden)

    Sondos Mehri

    2016-01-01

    Full Text Available Electronic biomedical implantable sensors need power to perform. Among the main reported approaches, inductive link is the most commonly used method for remote powering of such devices. Power efficiency is the most important characteristic to be considered when designing inductive links to transfer energy to implantable biomedical sensors. The maximum power efficiency is obtained for maximum coupling and quality factors of the coils and is generally limited as the coupling between the inductors is usually very small. This paper is dealing with geometry optimization of inductively coupled printed spiral coils for powering a given implantable sensor system. For this aim, Iterative Procedure (IP and Genetic Algorithm (GA analytic based optimization approaches are proposed. Both of these approaches implement simple mathematical models that approximate the coil parameters and the link efficiency values. Using numerical simulations based on Finite Element Method (FEM and with experimental validation, the proposed analytic approaches are shown to have improved accurate performance results in comparison with the obtained performance of a reference design case. The analytical GA and IP optimization methods are also compared to a purely Finite Element Method based on numerical optimization approach (GA-FEM. Numerical and experimental validations confirmed the accuracy and the effectiveness of the analytical optimization approaches to design the optimal coil geometries for the best values of efficiency.

  17. Modular approach to novel chiral aryl-ferrocenyl phosphines by Suzuki cross-coupling

    DEFF Research Database (Denmark)

    Jensen, Jakob Feldthusen; Søtofte, Inger; Sorensen, H.O.;

    2002-01-01

    Two novel planar chiral and atropisomeric P,N and P,O aryl-ferrocenyl ligand systems have been developed. The strategy is short and involves a new synthetic approach to aryl-ferrocenyl compounds via a Suzuki cross-coupling procedure. The modular design can easily give access to variety of chiral ...

  18. Preparation of substituted phenanthridines from the coupling of aryldiazonium salts with nitriles: a metal free approach.

    Science.gov (United States)

    Ramanathan, Mani; Liu, Shiuh-Tzung

    2015-05-15

    A transition metal free approach for the synthesis of substituted phenanthridines from the coupling reaction of aryldiazonium tetrafluoroborates with nitriles has been developed. This operationally simple protocol proceeds through a substitution of aryldiazonium with nitriles followed by an intramolecular arylation to provide the corresponding phenanthridines in moderate to excellent yields.

  19. Coupled particle filtering : A new approach for P300-based analysis of mental fatigue

    NARCIS (Netherlands)

    Jarchi, Delaram; Sanei, Saeid; Mohseni, Hamid R.; Lorist, Monicque M.

    2011-01-01

    A new method for investigating mental fatigue based on P300 variability is presented here. In this approach a new coupled particle filtering for tracking variability of P300 subcomponents, i.e., P3a and P3b, across trials is developed. The latency, amplitude, and width of each subcomponent, as the m

  20. A new approach to measuring partnership concurrency and its association with HIV risk in couples.

    Science.gov (United States)

    Helleringer, Stéphane; Mkandawire, James; Kohler, Hans-Peter

    2014-12-01

    Empirical estimates of the association between concurrent partnerships (CP) and HIV risk are affected by non-sampling errors in survey data on CPs, e.g., because respondents misreport the extent of their CPs. We propose a new approach to measuring CPs in couples, which permits assessing how respondent errors affect estimates of the association between CPs and HIV risk. Each couple member is asked (1) to report whether s/he has engaged in CPs and (2) to assess whether his/her partner has engaged in CPs, since their couple started. Cross-tabulating these data yields multiple classifications (with varying combinations of sensitivity/specificity) of the CPs of each couple member. We then measure the association between CPs and HIV outcomes according to each classification. The resulting range of estimates is an indicator of the uncertainty associated with respondent errors. We tested this approach using data on 520 matched couples drawn from the Likoma Network Study. Results suggest that existing tests of the concurrency hypothesis are affected by significant uncertainty.

  1. Photo-Ionization of Noble Gases: A Demonstration of Hybrid Coupled Channels Approach

    Directory of Open Access Journals (Sweden)

    Vinay Pramod Majety

    2015-01-01

    Full Text Available We present here an application of the recently developed hybrid coupled channels approach to study photo-ionization of noble gas atoms: Neon and Argon. We first compute multi-photon ionization rates and cross-sections for these inert gas atoms with our approach and compare them with reliable data available from R-matrix Floquet theory. The good agreement between coupled channels and R-matrix Floquet theory show that our method treats multi-electron systems on par with the well established R-matrix theory. We then apply the time dependent surface flux (tSURFF method with our approach to compute total and angle resolved photo-electron spectra from Argon with linearly and circularly polarized 12 nm wavelength laser fields, a typical wavelength available from Free Electron Lasers (FELs.

  2. Exact Solutions of the Coupled KdV system via a Formally Variable Separation Approach

    Institute of Scientific and Technical Information of China (English)

    LOUSee-Yue; LINJi; 等

    2001-01-01

    Most of the nonlinear physics systems are essentially nonintegrable.There in no very doog analytical approach to solve nonintegrable system.The variable separation approach is a powerful method in linear physics.In this letter,the formal variable separation approach is established to solve the generalized nonlinear mathematical physics equation.The method is valid not only for integrable models but also for nonintegrable models.Taking a nonintegrable coupled KdV equation system as a simple example,abundant solitary wave solutions and conoid wave solutions are revealed.

  3. Exact Solutions of the Coupled KdV System via a Formally Variable Separation Approach

    Institute of Scientific and Technical Information of China (English)

    LOU Sen-Yue; TANG Xiao-Yan; LIN Ji

    2001-01-01

    Most of the nonlinear physics systems are essentially nonintegrable. There is no very good analytical approach to solve nonintegrable system. The variable separation approach is a powerful method in linear physics. In this letter, the formal variable separation approach is established to solve the generalized nonlinear mathematical physics equation. The method is valid not only for integrable models but also for nonintegrable models. Taking a nonintegrable coupled KdV equation system as a simple example, abundant solitary wave solutions and conoid wave solutions are revealed.

  4. Transformation Optics Approach to Plasmon-Exciton Strong Coupling in Nanocavities

    Science.gov (United States)

    Li, Rui-Qi; Hernángomez-Pérez, D.; García-Vidal, F. J.; Fernández-Domínguez, A. I.

    2016-09-01

    We investigate the conditions yielding plasmon-exciton strong coupling at the single emitter level in the gap between two metal nanoparticles. Inspired by transformation optics ideas, a quasianalytical approach is developed that makes possible a thorough exploration of this hybrid system incorporating the full richness of its plasmonic spectrum. This allows us to reveal that by placing the emitter away from the cavity center, its coupling to multipolar dark modes of both even and odd parity increases remarkably. This way, reversible dynamics in the population of the quantum emitter takes place in feasible implementations of this archetypal nanocavity.

  5. Quantum dynamics of a vibronically coupled linear chain using a surrogate Hamiltonian approach.

    Science.gov (United States)

    Lee, Myeong H; Troisi, Alessandro

    2016-06-07

    Vibronic coupling between the electronic and vibrational degrees of freedom has been reported to play an important role in charge and exciton transport in organic photovoltaic materials, molecular aggregates, and light-harvesting complexes. Explicitly accounting for effective vibrational modes rather than treating them as a thermal environment has been shown to be crucial to describe the effect of vibronic coupling. We present a methodology to study dissipative quantum dynamics of vibronically coupled systems based on a surrogate Hamiltonian approach, which is in principle not limited by Markov approximation or weak system-bath interaction, using a vibronic basis. We apply vibronic surrogate Hamiltonian method to a linear chain system and discuss how different types of relaxation process, intramolecular vibrational relaxation and intermolecular vibronic relaxation, influence population dynamics of dissipative vibronic systems.

  6. Dynamics of a qubit coupled to a dissipative nonlinear quantum oscillator: an effective bath approach

    CERN Document Server

    Vierheilig, Carmen; Grifoni, Milena

    2010-01-01

    We consider a qubit coupled to a nonlinear quantum oscillator, the latter coupled to an Ohmic bath, and investigate the qubit dynamics. This composed system can be mapped onto that of a qubit coupled to an effective bath. An approximate mapping procedure to determine the spectral density of the effective bath is given. Specifically, within a linear response approximation the effective spectral density is given by the knowledge of the linear susceptibility of the nonlinear quantum oscillator. To determine the actual form of the susceptibility, we consider its periodically driven counterpart, the problem of the quantum Duffing oscillator within linear response theory in the driving amplitude. Knowing the effective spectral density, the qubit dynamics is investigated. In particular, an analytic formula for the qubit's population difference is derived. Within the regime of validity of our theory, a very good agreement is found with predictions obtained from a Bloch-Redfield master equation approach applied to the...

  7. Inverse Scattering Transform of the Coupled Sasa-Satsuma Equation by Riemann-Hilbert Approach

    Science.gov (United States)

    Wu, Jian-Ping; Geng, Xian-Guo

    2017-05-01

    The inverse scattering transform of a coupled Sasa-Satsuma equation is studied via Riemann-Hilbert approach. Firstly, the spectral analysis is performed for the coupled Sasa-Satsuma equation, from which a Riemann-Hilbert problem is formulated. Then the Riemann-Hilbert problem corresponding to the reflection-less case is solved. As applications, multi-soliton solutions are obtained for the coupled Sasa-Satsuma equation. Moreover, some figures are given to describe the soliton behaviors, including breather types, single-hump solitons, double-hump solitons, and two-bell solitons. Supported by the National Natural Science Foundation of China under Project Nos. 11331008 and 11171312 and the Collaborative Innovation Center for Aviation Economy Development of Henan Province

  8. An Efficient Numerical Approach for Solving Nonlinear Coupled Hyperbolic Partial Differential Equations with Nonlocal Conditions

    Directory of Open Access Journals (Sweden)

    A. H. Bhrawy

    2014-01-01

    Full Text Available One of the most important advantages of collocation method is the possibility of dealing with nonlinear partial differential equations (PDEs as well as PDEs with variable coefficients. A numerical solution based on a Jacobi collocation method is extended to solve nonlinear coupled hyperbolic PDEs with variable coefficients subject to initial-boundary nonlocal conservation conditions. This approach, based on Jacobi polynomials and Gauss-Lobatto quadrature integration, reduces solving the nonlinear coupled hyperbolic PDEs with variable coefficients to a system of nonlinear ordinary differential equation which is far easier to solve. In fact, we deal with initial-boundary coupled hyperbolic PDEs with variable coefficients as well as initial-nonlocal conditions. Using triangular, soliton, and exponential-triangular solutions as exact solutions, the obtained results show that the proposed numerical algorithm is efficient and very accurate.

  9. Delay-range-dependent chaos synchronization approach under varying time-lags and delayed nonlinear coupling.

    Science.gov (United States)

    Zaheer, Muhammad Hamad; Rehan, Muhammad; Mustafa, Ghulam; Ashraf, Muhammad

    2014-11-01

    This paper proposes a novel state feedback delay-range-dependent control approach for chaos synchronization in coupled nonlinear time-delay systems. The coupling between two systems is esteemed to be nonlinear subject to time-lags. Time-varying nature of both the intrinsic and the coupling delays is incorporated to broad scope of the present study for a better-quality synchronization controller synthesis. Lyapunov-Krasovskii (LK) functional is employed to derive delay-range-dependent conditions that can be solved by means of the conventional linear matrix inequality (LMI)-tools. The resultant control approach for chaos synchronization of the master-slave time-delay systems considers non-zero lower bound of the intrinsic as well as the coupling time-delays. Further, the delay-dependent synchronization condition has been established as a special case of the proposed LK functional treatment. Furthermore, a delay-range-dependent condition, independent of the delay-rate, has been provided to address the situation when upper bound of the delay-derivative is unknown. A robust state feedback control methodology is formulated for synchronization of the time-delay chaotic networks against the L2 norm bounded perturbations by minimizing the L2 gain from the disturbance to the synchronization error. Numerical simulation results are provided for the time-delay chaotic networks to show effectiveness of the proposed delay-range-dependent chaos synchronization methodologies. Copyright © 2014 ISA. Published by Elsevier Ltd. All rights reserved.

  10. A mono-dimensional nuclear fuel performance analysis code, PUMA, development from a coupled approach

    Energy Technology Data Exchange (ETDEWEB)

    Cheon, J. S.; Lee, B. O.; Lee, C. B. [Korea Atomic Energy Research Institute, 989-111 Daedeok-daero, Yuseong, Daejeon, 305-353 (Korea, Republic of); Yacout, A. M. [Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States)

    2013-07-01

    Multidimensional-multi-physical phenomena in nuclear fuels are treated as a set of mono-dimensional-coupled problems which encompass heat, displacement, fuel constituent redistribution, and fission gas release. Rather than uncoupling these coupled equations as in conventional fuel performance analysis codes, efforts are put into to obtain fully coupled solutions by relying on the recent advances of numerical analysis. Through this approach, a new SFR metal fuel performance analysis code, called PUMA (Performance of Uranium Metal fuel rod Analysis code) is under development. Although coupling between temperature and fuel constituent was made easily, the coupling between the mechanical equilibrium equation and a set of stiff kinetics equations for fission gas release is accomplished by introducing one-level Newton scheme through backward differentiation formula. Displacement equations from 1D finite element formulation of the mechanical equilibrium equation are solved simultaneously with stress equation, creep equation, swelling equation, and FGR equations. Calculations was made successfully such that the swelling and the hydrostatic pressure are interrelated each other. (authors)

  11. All-coupling polaron optical response: Analytic approaches beyond the adiabatic approximation

    Science.gov (United States)

    Klimin, S. N.; Tempere, J.; Devreese, J. T.

    2016-09-01

    In the present work, the problem of an all-coupling analytic description for the optical conductivity of the Fröhlich polaron is treated, with the goal being to bridge the gap in the validity range that exists between two complementary methods: on the one hand, the memory-function formalism and, on the other hand, the strong-coupling expansion based on the Franck-Condon picture for the polaron response. At intermediate coupling, both methods were found to fail as they do not reproduce diagrammatic quantum Monte Carlo results. To resolve this, we modify the memory-function formalism with respect to the Feynman-Hellwarth-Iddings-Platzman approach in order to take into account a nonquadratic interaction in a model system for the polaron. The strong-coupling expansion is extended beyond the adiabatic approximation by including in the treatment nonadiabatic transitions between excited polaron states. The polaron optical conductivity that we obtain at T =0 by combining the two extended methods agrees well, both qualitatively and quantitatively, with the diagrammatic quantum Monte Carlo results in the whole available range of the electron-phonon coupling strength.

  12. Stochastic thermodynamics in the strong coupling regime: An unambiguous approach based on coarse graining

    Science.gov (United States)

    Strasberg, Philipp; Esposito, Massimiliano

    2017-06-01

    We consider a classical and possibly driven composite system X ⊗Y weakly coupled to a Markovian thermal reservoir R so that an unambiguous stochastic thermodynamics ensues for X ⊗Y . This setup can be equivalently seen as a system X strongly coupled to a non-Markovian reservoir Y ⊗R . We demonstrate that only in the limit where the dynamics of Y is much faster than X , our unambiguous expressions for thermodynamic quantities, such as heat, entropy, or internal energy, are equivalent to the strong coupling expressions recently obtained in the literature using the Hamiltonian of mean force. By doing so, we also significantly extend these results by formulating them at the level of instantaneous rates and by allowing for time-dependent couplings between X and its environment. Away from the limit where Y evolves much faster than X , previous approaches fail to reproduce the correct results from the original unambiguous formulation, as we illustrate numerically for an underdamped Brownian particle coupled strongly to a non-Markovian reservoir.

  13. A discrete thermodynamic approach for modeling anisotropic coupled plasticity-damage behavior in geomaterials

    Science.gov (United States)

    Zhu, Qi-zhi; Shao, Jian-fu; Kondo, Djimedo

    2008-04-01

    In the present Note, we present a discrete thermodynamic approach for modeling coupled anisotropic plastic flow and damage evolution in geomaterials. The basic idea is to extend the widely-used isotropic coupled elastoplastic damage formulation to the case with induced anisotropy using a discrete approach. The total plastic strain is considered as the consequence of frictional sliding in weak sliding planes randomly distributed in the elastic solid matrix. The effective elastic tensor of damaged material is determined using damage variable associated with each family of weak sliding planes. An example of application is shown for a typical semi-brittle rock. To cite this article: Q.-Z. Zhu et al., C. R. Mecanique 336 (2008).

  14. On the configuration of five-membered rings: a spin-spin coupling constant approach.

    Science.gov (United States)

    Napolitano, José G; Gavín, José A; García, Celina; Norte, Manuel; Fernández, José J; Daranas, Antonio Hernández

    2011-05-27

    Five-membered rings are clearly among the most common structural motifs found in chemistry and biology. Nevertheless, the configuration of conformationally mobile five-membered rings is often difficult to assign from nuclear magnetic resonance (NMR) data. A simple, reliable, and efficient approach for the stereochemical analysis of five-membered rings based on the measurement of NMR coupling constants is presented. Density functional theory calculations using representative conformations of the full conformational space available to rings with different substitution patterns were used to identify differences between the accessible coupling constant values for cis and trans relative orientations of the substituents. The calculations were assessed experimentally using NMR data obtained from a number of models. This approach can be easily used to analyze different five-membered rings, such as oxolanes, cyclopentanes, furanosides and pyrrolidines, and their relative configuration can be determined without the need for making further conformational considerations.

  15. Generation of scenarios from calibrated ensemble forecasts with a dynamic ensemble copula coupling approach

    CERN Document Server

    Bouallegue, Zied Ben; Theis, Susanne E; Pinson, Pierre

    2015-01-01

    Probabilistic forecasts in the form of ensemble of scenarios are required for complex decision making processes. Ensemble forecasting systems provide such products but the spatio-temporal structures of the forecast uncertainty is lost when statistical calibration of the ensemble forecasts is applied for each lead time and location independently. Non-parametric approaches allow the reconstruction of spatio-temporal joint probability distributions at a low computational cost.For example, the ensemble copula coupling (ECC) method consists in rebuilding the multivariate aspect of the forecast from the original ensemble forecasts. Based on the assumption of error stationarity, parametric methods aim to fully describe the forecast dependence structures. In this study, the concept of ECC is combined with past data statistics in order to account for the autocorrelation of the forecast error. The new approach which preserves the dynamical development of the ensemble members is called dynamic ensemble copula coupling (...

  16. Hierarchical quantum master equation approach to electronic-vibrational coupling in nonequilibrium transport through nanosystems

    Science.gov (United States)

    Schinabeck, C.; Erpenbeck, A.; Härtle, R.; Thoss, M.

    2016-11-01

    Within the hierarchical quantum master equation (HQME) framework, an approach is presented, which allows a numerically exact description of nonequilibrium charge transport in nanosystems with strong electronic-vibrational coupling. The method is applied to a generic model of vibrationally coupled transport considering a broad spectrum of parameters ranging from the nonadiabatic to the adiabatic regime and including both resonant and off-resonant transport. We show that nonequilibrium effects are important in all these regimes. In particular, in the off-resonant transport regime, the inelastic cotunneling signal is analyzed for a vibrational mode in full nonequilibrium, revealing a complex interplay of different transport processes and deviations from the commonly used G0/2 rule of thumb. In addition, the HQME approach is used to benchmark approximate master equation and nonequilibrium Green's function methods.

  17. Exclusive open-charm near-threshold cross sections in a coupled-channel approach

    CERN Document Server

    Uglov, T V; Nefediev, A V; Pakhlova, G V; Pakhlov, P N

    2016-01-01

    Data on open-charm channels collected by the Belle Collaboration are analysed simultaneously using a unitary approach based on a coupled-channel model in a wide energy range $\\sqrt{s}=3.7\\div 4.7$ GeV. The resulting fit provides a remarkably good overall description of the line shapes in all studied channels. Parameters of 5 vector charmonium resonances are extracted from the fit.

  18. Coupled BOUSS-2D and CMS-Wave Modeling Approach for Harbor Projects

    Science.gov (United States)

    2012-08-01

    al. 2011; Demirbilek et al. 2007) is part of the Coastal Modeling System ( CMS ) for simulating combined waves, currents, sediment transport, and...III. 2011. Verification and Validation of the Coastal Modeling System : Report 2, CMS -Wave, Tech. Report ERDC/CHL-TR-11-10, U.S. Army Engineer R&D...ERDC/CHL CHETN-IV-84 August 2012 Approved for public release; distribution is unlimited. Coupled BOUSS-2D and CMS -Wave Modeling Approach for

  19. Associated photoproduction of K+ mesons off protons within a coupled-channels K-matrix approach

    NARCIS (Netherlands)

    Shyam, R.; Scholten, O.; Lenske, H.

    2010-01-01

    We investigate the p(γ,K+)Λ and p(γ,K+)Σ0 reactions within a coupled-channels effective-Lagrangian method that is based on the K-matrix approach. The two-body final channels included are πN, ηN, ϕN, ρN, γN, KΛ, and KΣ. Nonresonant meson-baryon interactions are included in the model via nucleon inter

  20. A modal approach to light emission and propagation in coupled cavity waveguide systems

    DEFF Research Database (Denmark)

    Kristensen, P. T.; de Lasson, Jakob Rosenkrantz; Gregersen, Niels

    2016-01-01

    We theoretically investigate systems of optical cavities coupled to waveguides,which necessitates the introduction of non-trivial radiation conditions and normalization procedures. In return, the approach provides simple and accurate modeling of Green functions,Purcell factors and perturbation...... corrections, as well as an alternative approach to the so-calledcoupled mode theory. In combination, these results may form part of the foundations for highly efficient, yet physically transparent models of light emission and propagation in both classical and quantum integrated photonic circuits....

  1. Coupled mode theory approach to depolarization associated with propagation in turbulent media

    Science.gov (United States)

    Crosignani, B.; di Porto, P.; Clifford, Steven F.

    1988-06-01

    Marcuse's (1974) coupled-mode theory is invoked in the present consideration of the problem of light depolarization in a turbulent atmosphere, in order to allow the evaluation of the depolarization ratio for a plane wave and comparison of its expression with that obtained in the frame of two distinct approaches predicting different behaviors. It is found that both approaches yield the same result when calculated to the same order in both of the relevant smallness parameters, thereby resolving a long-standing controversy.

  2. Exploiting Flexibility in Coupled Electricity and Natural Gas Markets: A Price-Based Approach

    DEFF Research Database (Denmark)

    Ordoudis, Christos; Delikaraoglou, Stefanos; Pinson, Pierre

    2017-01-01

    . Considering a market-based coupling of these systems, we introduce a decision support tool that increases market efficiency in the current setup where day-ahead and balancing markets are cleared sequentially. The proposed approach relies on the optimal adjustment of natural gas price to modify the scheduling...... of power plants and reveals the necessary flexibility to handle stochastic renewable production. An essential property of this price-based approach is that it guarantees no financial imbalance (deficit or surplus) for the system operator at the day-ahead stage. Our analysis shows that the proposed...... mechanism reduces the expected system cost and efficiently accommodates high shares of renewables....

  3. Transient coupled calculations of the Molten Salt Fast Reactor using the Transient Fission Matrix approach

    Energy Technology Data Exchange (ETDEWEB)

    Laureau, A., E-mail: laureau.axel@gmail.com; Heuer, D.; Merle-Lucotte, E.; Rubiolo, P.R.; Allibert, M.; Aufiero, M.

    2017-05-15

    Highlights: • Neutronic ‘Transient Fission Matrix’ approach coupled to the CFD OpenFOAM code. • Fission Matrix interpolation model for fast spectrum homogeneous reactors. • Application for coupled calculations of the Molten Salt Fast Reactor. • Load following, over-cooling and reactivity insertion transient studies. • Validation of the reactor intrinsic stability for normal and accidental transients. - Abstract: In this paper we present transient studies of the Molten Salt Fast Reactor (MSFR). This generation IV reactor is characterized by a liquid fuel circulating in the core cavity, requiring specific simulation tools. An innovative neutronic approach called “Transient Fission Matrix” is used to perform spatial kinetic calculations with a reduced computational cost through a pre-calculation of the Monte Carlo spatial and temporal response of the system. Coupled to this neutronic approach, the Computational Fluid Dynamics code OpenFOAM is used to model the complex flow pattern in the core. An accurate interpolation model developed to take into account the thermal hydraulics feedback on the neutronics including reactivity and neutron flux variation is presented. Finally different transient studies of the reactor in normal and accidental operating conditions are detailed such as reactivity insertion and load following capacities. The results of these studies illustrate the excellent behavior of the MSFR during such transients.

  4. Generalized Coupled Dictionary Learning Approach With Applications to Cross-Modal Matching.

    Science.gov (United States)

    Mandal, Devraj; Biswas, Soma

    2016-08-01

    Coupled dictionary learning (CDL) has recently emerged as a powerful technique with wide variety of applications ranging from image synthesis to classification tasks. In this paper, we extend the existing CDL approaches in two aspects to make them more suitable for the task of cross-modal matching. Data coming from different modalities may or may not be paired. For example, for image-text retrieval problem, 100 images of a class are available as opposed to only 50 samples of text data for training. Current CDL approaches are not designed to handle such scenarios, where classes of data points in one modality correspond to classes of data points in the other modality. Given the data from the two modalities, first two dictionaries are learnt for the respective modalities, so that the data have a sparse representation with respect to their own dictionaries. Then, the sparse coefficients from the two modalities are transformed in such a manner that data from the same class are maximally correlated, while that from different classes have very less correlation. This way of modeling the coupling between the sparse representations of the two modalities makes this approach work seamlessly for paired as well as unpaired data. The discriminative coupling term also makes the approach better suited for classification tasks. Experiments on different publicly available cross-modal data sets, namely, CUHK photosketch face data set, HFB visible and near-infrared facial images data set, IXMAS multiview action recognition data set, wiki image and text data set and Multiple Features data set, show that this generalized CDL approach performs better than the state-of-the-art for both paired as well as unpaired data.

  5. Benthic-Pelagic Coupling in Biogeochemical and Climate Models: Existing Approaches, Recent developments and Roadblocks

    Science.gov (United States)

    Arndt, Sandra

    2016-04-01

    the benthic-pelagic coupling that accounts for the complex process interplay from the euphotic ocean to the deep sediment. It explores the intensity of the benthic-pelagic coupling across different environments and from the seasonal to the geological timescale. Different modelling approaches of coupling sediment and water column dynamics in regional/global biogeochemical models and (paleo)climate models are critically evaluated and their most important limitations, as well as the implications for our ability to predict the response of the global carbon cycle to past or future perturbations is discussed. Finally, the presentation identifies major roadblocks to the development of new model approaches and highlights how new techniques, new observational and laboratory data, as well as a close interdisciplinary collaboration can overcome these roadblocks.

  6. From Couple Therapy 1.0 to a Comprehensive Model: A Roadmap for Sequencing and Integrating Systemic, Psychodynamic, and Behavioral Approaches in Couple Therapy.

    Science.gov (United States)

    Nielsen, Arthur C

    2017-09-01

    Couple therapy is a complex undertaking that proceeds best by integrating various schools of thought. Grounded in an in-depth review of the clinical and research literature, and drawing on the author's 40-plus years of experience, this paper presents a comprehensive, flexible, and user-friendly roadmap for conducting couple therapy. It begins by describing "Couple Therapy 1.0," the basic conjoint couple therapy format in which partners talk to each other with the help of the therapist. After noting the limitations of this model, the paper introduces upgrades derived from systemic, psychodynamic, and behavioral/educational approaches, and shows how to combine and sequence them. The most important upgrade is the early focus on the couple's negative interaction cycle, which causes them pain and impedes their ability to address it. Using a clinical case example, the paper shows how all three approaches can improve couple process as a prerequisite for better problem solving. Additional modules and sequencing choice points are also discussed, including discernment counseling and encouraging positive couple experiences. © 2017 Family Process Institute.

  7. Basic properties of electrical field coupling between neurons: an analytical approach.

    Science.gov (United States)

    Costalat, Robert; Chauvet, Gilbert

    2008-06-01

    The basic properties of the electrical field coupling between two parallel neurons, with linear electrical properties of the membranes, are investigated using a mathematical model-based on Laplace transform and matrix algebra, assuming that the system is unidimensional. This approach is extended to a ramified dendritic tree, and to a set of parallel neurons a subset of which is synaptically activated. We show that the electrical field effect is governed by certain geometrical and electrophysiological parameters, the most important being a coupling coefficient k, which depends on the extra- and intracellular resistivity, as well as the extracellular volume fraction. These results support the hypothesis that electrical field effects play an important role in the regions of the brain where neurons are densely packed, even in the absence of, or before, cell firing.

  8. Variational approach to low-frequency kinetic-MHD in the current coupling scheme

    CERN Document Server

    Burby, J W

    2016-01-01

    Hybrid kinetic-MHD models describe the interaction of an MHD bulk fluid with an ensemble of hot particles, which is described by a kinetic equation. When the Vlasov description is adopted for the energetic particles, different Vlasov-MHD models have been shown to lack an exact energy balance, which was recently recovered by the introduction of non-inertial force terms in the kinetic equation. These force terms arise from fundamental approaches based on Hamiltonian and variational methods. In this work we apply Hamilton's variational principle to formulate new current-coupling kinetic-MHD models in the low-frequency approximation (i.e. large Larmor frequency limit). More particularly, we formulate current-coupling hybrid schemes, in which energetic particle dynamics are expressed in either guiding-center or gyrocenter coordinates.

  9. Variational approach to low-frequency kinetic-MHD in the current-coupling scheme

    Science.gov (United States)

    Tronci, Cesare; Burby, Joshua

    2016-10-01

    Hybrid kinetic-MHD models describe the interaction of an MHD bulk fluid with an ensemble of hot particles, which is described by a kinetic equation. When the Vlasov description is adopted for the energetic particles, different Vlasov-MHD models have been shown to lack an exact energy balance, unless non-inertial force terms are inserted in the kinetic equation. These force terms arise from fundamental approaches based on Hamiltonian and variational methods. In this work we apply Hamilton's variational principle to formulate new current-coupling kinetic-MHD models in the low-frequency approximation (i.e. large Larmor frequency limit). More particularly, we formulate current-coupling hybrid schemes, in which energetic particle dynamics are expressed in either guiding-center or gyrocenter coordinates. Financial support by the Leverhulme Trust Research Project Grant No. 2014-112 is greatly acknowledged.

  10. Bayesian Compressive Sensing Approaches for Direction of Arrival Estimation With Mutual Coupling Effects

    Science.gov (United States)

    Hawes, Matthew; Mihaylova, Lyudmila; Septier, Francois; Godsill, Simon

    2017-03-01

    The problem of estimating the dynamic direction of arrival of far field signals impinging on a uniform linear array, with mutual coupling effects, is addressed. This work proposes two novel approaches able to provide accurate solutions, including at the endfire regions of the array. Firstly, a Bayesian compressive sensing Kalman filter is developed, which accounts for the predicted estimated signals rather than using the traditional sparse prior. The posterior probability density function of the received source signals and the expression for the related marginal likelihood function are derived theoretically. Next, a Gibbs sampling based approach with indicator variables in the sparsity prior is developed. This allows sparsity to be explicitly enforced in different ways, including when an angle is too far from the previous estimate. The proposed approaches are validated and evaluated over different test scenarios and compared to the traditional relevance vector machine based method. An improved accuracy in terms of average root mean square error values is achieved (up to 73.39% for the modified relevance vector machine based approach and 86.36% for the Gibbs sampling based approach). The proposed approaches prove to be particularly useful for direction of arrival estimation when the angle of arrival moves into the endfire region of the array.

  11. A novel approach to computational homogenization and its application to fully coupled two-scale thermomechanics

    Science.gov (United States)

    Fleischhauer, Robert; Božić, Marko; Kaliske, Michael

    2016-11-01

    The paper introduces a novel approach to computational homogenization by bridging the scales from microscale to macroscale. Whenever the microstructure is in an equilibrium state, the macrostructure needs to be in equilibrium, too. The novel approach is based on the concept of representative volume elements, stating that an assemblage of representative elements should be able to resemble the macrostructure. The resulting key assumption is the continuity of the appropriate kinematic fields across both scales. This assumption motivates the following idea. In contrast to existing approaches, where mostly constitutive quantities are homogenized, the balance equations, that drive the considered field quantities, are homogenized. The approach is applied to the fully coupled partial differential equations of thermomechanics solved by the finite element (FE) method. A novel consistent finite homogenization element is given with respect to discretized residual formulations and linearization terms. The presented FE has no restrictions regarding the thermomechanical constitutive laws that are characterizing the microstructure. A first verification of the presented approach is carried out against semi-analytical and reference solutions within the range of one-dimensional small strain thermoelasticity. Further verification is obtained by a comparison to the classical FE^2 method and its different types of boundary conditions within a finite deformation setting of purely mechanical problems. Furthermore, the efficiency of the novel approach is investigated and compared. Finally, structural examples are shown in order to demonstrate the applicability of the presented homogenization framework in case of finite thermo-inelasticity at different length scales.

  12. A Bayesian Approach for Apparent Inter-plate Coupling in the Central Andes Subduction Zone

    Science.gov (United States)

    Ortega Culaciati, F. H.; Simons, M.; Genrich, J. F.; Galetzka, J.; Comte, D.; Glass, B.; Leiva, C.; Gonzalez, G.; Norabuena, E. O.

    2010-12-01

    We aim to characterize the extent of apparent plate coupling on the subduction zone megathrust with the eventual goal of understanding spatial variations of fault zone rheology, inferring relationships between apparent coupling and the rupture zone of big earthquakes, as well as the implications for earthquake and tsunami hazard. Unlike previous studies, we approach the problem from a Bayesian perspective, allowing us to completely characterize the model parameter space by searching a posteriori estimates of the range of allowable models instead of seeking a single optimum model. Two important features of the Bayesian approach are the possibility to easily implement any kind of physically plausible a priori information and to perform the inversion without regularization, other than that imposed by the way in which we parameterize the forward model. Adopting a simple kinematic back-slip model and a 3D geometry of the inter-plate contact zone, we can estimate the probability of apparent coupling (Pc) along the plate interface that is consistent with a priori information (e.g., approximate rake of back-slip) and available geodetic measurements. More generally, the Bayesian approach adopted here is applicable to any region and eventually would allow one to evaluate the spatial relationship between various inferred distributions of fault behavior (e.g., seismic rupture, postseismic creep, and apparent interseismic coupling) in a quantifiable manner. We apply this methodology to evaluate the state of apparent inter-seismic coupling in the Chilean-Peruvian subduction margin (12 S - 25 S). As observational constraints, we use previously published horizontal velocities from campaign GPS [Kendrick et al., 2001, 2006] as well as 3 component velocities from a recently established continuous GPS network in the region (CAnTO). We compare results from both joint and independent use of these data sets. We obtain patch like features for Pc with higher values located above 60 km

  13. Glass Solder Approach for Robust, Low-Loss, Fiber-to-Waveguide Coupling

    Science.gov (United States)

    McNeil, Shirley; Battle, Philip; Hawthorne, Todd; Lower, John; Wiley, Robert; Clark, Brett

    2012-01-01

    The key advantages of this approach include the fact that the index of interface glass (such as Pb glass n = 1.66) greatly reduces Fresnel losses at the fiber-to-waveguide interface, resulting in lower optical losses. A contiguous structure cannot be misaligned and readily lends itself for use on aircraft or space operation. The epoxy-free, fiber-to-waveguide interface provides an optically pure, sealed interface for low-loss, highpower coupling. Proof of concept of this approach has included successful attachment of the low-melting-temperature glass to the x-y plane of the crystal, successful attachment of the low-meltingtemperature glass to the end face of a standard SMF (single-mode fiber), and successful attachment of a wetted lowmelting- temperature glass SMF to the end face of a KTP crystal. There are many photonic components on the market whose performance and robustness could benefit from this coupling approach once fully developed. It can be used in a variety of fibercoupled waveguide-based components, such as frequency conversion modules, and amplitude and phase modulators. A robust, epoxy-free, contiguous optical interface lends itself to components that require low-loss, high-optical-power handling capability, and good performance in adverse environments such as flight or space operation.

  14. Analysis of structural response under blast loads using the coupled SPH-FEM approach

    Institute of Scientific and Technical Information of China (English)

    Jun-xiang XU; Xi-la LIU

    2008-01-01

    A numerical model using the coupled smoothed particle hydrodynamics-finite element method(SPH-FEM)approach is presented for analysis of structures under blast loads.The analyses on two numerical cases,one for free field explosive and the other for structural response under blast loads,are performed to model the whole processes from the propagation of the pressure wave to the response of structures.Based on the simulation,it is concluded that this model can be used for reasonably accurte explosive analysis of structures.The resulting information would be valuable for protecting structures under blast loads.

  15. Photon control by multi-periodic binary grating waveguides: A coupled-mode theory approach

    DEFF Research Database (Denmark)

    Adam, Jost; Lüder, Hannes; Gerken, Martina

    only lead to quantitative results outside the device’s band gaps, since only radiative propagation loss is calculated.n order to provide more physical and quantitative insight to grating-induced waveguide losses, we implemented a coupled-mode theory (CMT) approach for the semi-analytical treatment......In order to control the photon emission from thin-film devices, high-index layer structuring is frequently used to increase guided light outcoupling efficiency. Multi-periodic nanostructures, yielded by a logical disjunction of multiple binary gratings, have recently been proposed to achieve simul...

  16. Simulation of Blast and Fragment Loading Usinga Coupled Multi-Solver Approach

    Institute of Scientific and Technical Information of China (English)

    QUAN Xiangyang; GERBER Bence; COWLER Malcolm; BIRNBAUM Naury

    2006-01-01

    Simulating blast and fragment loading simultaneously in a single computation requires the combined use of multiple states of the art solvers.A pipe bomb is an example of simple improvised explosive device (IED) that consists of a piece of pipe filled with explosive material and capped at both ends.To simulate the explosion of a pipe bomb and the damage it causes,a coupled multisolver approach based upon finite element and finite volume methods is applied.The numerical calculation presented demonstrates the ability of ANSYS AUTODYN(R) to correctly simulate the threats of IEDs and provides insight into how the most significant physical phenomena affect the results.

  17. Dynamical System Approach to a Coupled Dispersionless System: Localized and Periodic Traveling Waves

    Institute of Scientific and Technical Information of China (English)

    Gambo Betchewe; Kuetche Kamgang Victor; Bouetou Bouetou Thomas; Timoleon Crepin Kofane

    2009-01-01

    We investigate the dynamical behavior of a coupled dispersionlees system describing a current-conducting string with infinite length within a magnetic field.Thus,following a dynamical system approach,we unwrap typical miscellaneous traveling waves including localized and periodic ones.Studying the relative stabilities of such structures through their energy densities,we find that under some boundary conditions,localized waves moving in positive directions are more stable than periodic waves which in contrast stand for the most stable traveling waves in another boundary condition situation.

  18. Initial-Value Problem of a Coupled Dispersionless System: Dynamical System Approach

    Institute of Scientific and Technical Information of China (English)

    Kuetche Kamgang Victor; Gambo Betchewe; Bouetou Bouetou Thomas; Timoleon Crepin Kofane

    2009-01-01

    We investigate the dynamical behaviour of a coupled dispersionlees system (CDS) by solving its initial-value problem following a dynamical system approach.As a result,we unearth a typical miscellaneous travelling waves including the localized and periodic ones.We also investigate the energy density of such waves and find that under some boundary conditions,the localized waves moving towards positive direction are more stable than the periodic waves which on contrary stand for the most stable travelling waves in another situation of boundary conditions.

  19. A Hydraulic Tomographic Approach: Coupling of Travel Time and Amplitude Inversion Using Multivariate Statistics

    Science.gov (United States)

    Brauchler, R.; Cheng, J.; Dietrich, P.; Everett, M.; Johnson, B.; Sauter, M.

    2005-12-01

    Knowledge about the spatial variations in hydraulic properties plays an important role controlling solute movement in saturated flow systems. Traditional hydrogeological approaches appear to have difficulties providing high resolution parameter estimates. Thus, we have decided to develop an approach coupling the two existing hydraulic tomographic approaches: a) Inversion of the drawdown as a function of time (amplitude inversion) and b) the inversion of travel times of the pressure disturbance. The advantages of hydraulic travel time tomography are its high structural resolution and computational efficiency. However, travel times are primarily controlled by the aquifer diffusivity making it difficult to determine hydraulically conductivity and storage. Amplitude inversion on the other hand is able to determine hydraulic conductivity and storage separately, but the heavy computational burden of the amplitude inversion is often a shortcoming, especially for larger data sets. Our coupled inversion approach was developed and tested using synthetic data sets. The data base of the inversion comprises simulated slug tests, in which the position of the sources (injection ports) isolated with packers, are varied between the tests. The first step was the inversion of several characteristic travel times (e.g. early, intermediate and late travel times) in order to determine the diffusivity distribution. Secondly, the resulting diffusivity distributions were classified into homogeneous groups in order to differentiate between hydrogeological units characterized by a significant diffusivity contrast. The classification was performed by using multivariate statistics. With a numerical flow model and an automatic parameter estimator the amplitude inversion was performed in a final step. The classified diffusivity distribution is an excellent starting model for the amplitude inversion and allows to reduce strongly the calculation time. The final amplitude inversion overcomes

  20. Evaluating the dynamical coupling between spatiotemporally chaotic signals via an information theory approach

    Institute of Scientific and Technical Information of China (English)

    Xiao Fang-Hong; Guo Shao-Hua; Hu Yuan-Tai

    2006-01-01

    An information-theoretic measure is introduced for evaluating the dynamical coupling of spatiotemporally chaotic signals produced by extended systems. The measure of the one-way coupled map lattices and the one-dimensional,homogeneous, diffusively coupled map lattices is computed with the symbolic analysis method. The numerical results show that the information measure is applicable to determining the dynamical coupling between two directly coupled or indirectly coupled chaotic signals.

  1. Plasmon-coupled resonance energy transfer: A real-time electrodynamics approach.

    Science.gov (United States)

    Ding, Wendu; Hsu, Liang-Yan; Schatz, George C

    2017-02-14

    This paper presents a new real-time electrodynamics approach for determining the rate of resonance energy transfer (RET) between two molecules in the presence of plasmonic or other nanostructures (inhomogeneous absorbing and dispersive media). In this approach to plasmon-coupled resonance energy transfer (PC-RET), we develop a classical electrodynamics expression for the energy transfer matrix element which is evaluated using the finite-difference time-domain (FDTD) method to solve Maxwell's equations for the electric field generated by the molecular donor and evaluated at the position of the molecular acceptor. We demonstrate that this approach yields RET rates in homogeneous media that are in precise agreement with analytical theory based on quantum electrodynamics (QED). In the presence of gold nanoparticles, our theory shows that the long-range decay of the RET rates can be significantly modified by plasmon excitation, with rates increased by as much as a factor of 10(6) leading to energy transfer rates over hundreds of nm that are comparable to that over tens of nm in the absence of the nanoparticles. These promising results suggest important future applications of the PC-RET in areas involving light harvesting or sensing, where energy transfer processes involving inhomogeneous absorbing and dispersive media are commonplace.

  2. An Empirical Approach for Estimating Stress-Coupling Lengths for Marine-Terminating Glaciers

    Directory of Open Access Journals (Sweden)

    Ellyn Mary Enderlin

    2016-12-01

    Full Text Available Variability in the dynamic behavior of marine-terminating glaciers is poorly understood, despite an increase in the abundance and resolution of observations. When paired with ice thicknesses, surface velocities can be used to quantify the dynamic redistribution of stresses in response to environmental perturbations through computation of the glacier force balance. However, because the force balance is not purely local, force balance calculations must be performed at the spatial scale over which stresses are transferred within glacier ice, or the stress-coupling length (SCL. Here we present a new empirical method to estimate the SCL for marine-terminating glaciers using high-resolution observations. We use the empirically-determined periodicity in resistive stress oscillations as a proxy for the SCL. Application of our empirical method to two well-studied tidewater glaciers (Helheim Glacier, SE Greenland, and Columbia Glacier, Alaska, USA demonstrates that SCL estimates obtained using this approach are consistent with theory (i.e., can be parameterized as a function of the ice thickness and with prior, independent SCL estimates. In order to accurately resolve stress variations, we suggest that similar empirical stress-coupling parameterizations be employed in future analyses of glacier dynamics.

  3. Bird impact at aircraft structure - Damage analysis using Coupled Euler Lagrangian Approach

    Science.gov (United States)

    Smojver, I.; Ivancevic, D.

    2010-06-01

    Numerical bird strike damage prediction procedure has been applied on the very detailed large airplane secondary structure consisting of sandwich, composite and metallic structural items. The impacted inboard flap finite element model is modelled using 3D, shell and continuum shell elements, coupled with appropriate kinematic constraints. The bird has been modelled using Coupled Euler Lagrangian approach, in order to avoid the numerical difficulties connected with mesh distortion. Various failure modes, such as Carbon Fibre Reinforced Plastics (CFRP) face layer rupture, failure of composite matrix, damage initiation / evolution in the sandwich structure Nomex core and elastoplastic failure of a metallic structure have been investigated. Besides, general contact has been applied as to efficiently capture the contact between Eulerian bird material and the structure, as well as large deformations of the different structural components. Compared to the classic Lagrangian modelling of the bird, the analysis has proven to be more stable, and the results, such as damage areas, physically more realistic. The impact has been applied in the area that is the most probably subjected to the impact damage during exploitation.

  4. General model of wood in typical coupled tasks. Part I. – Phenomenological approach

    Directory of Open Access Journals (Sweden)

    Petr Koňas

    2008-01-01

    Full Text Available The main aim of this work is focused on FE modeling of wood structure. This task is conditioned mainly by different organized structures/regions (tissues, anomalies... and leads to homogenization process of multiphysics declaration of common scientific and engineering problems. The crucial role in this paper is played by derivation of coefficient form of general PDE which is solvable by nowadays numerical solvers. Generality of supposed model is given by wide range of coupled physical fields included in the model. Used approach summarizes and brings together models for various fields of matter and energy common in wood material in wood drying process, but is also suitable for a lot of different tasks of similar materials. Namely microwave drying of wood with orthotropic, visco-elastic material properties together with time, moisture and temperature dependency of structural strains by modified mechanical properties were included. Specific matrixes of elasticity for in­di­vi­dual fields were derived. Thermal field in wood was described by conduction type of spreading. Coupling of physical fields is based on diffusive character of temperature, moisture, static pressure fields movement.

  5. A systematic approach to vertically excited states of ethylene using configuration interaction and coupled cluster techniques

    Energy Technology Data Exchange (ETDEWEB)

    Feller, David, E-mail: dfeller@owt.com; Peterson, Kirk A. [Department of Chemistry, Washington State University, Pullman, Washington 99164-4630 (United States); Davidson, Ernest R. [Department of Chemistry, University of Washington, Seattle, Washington 98195-1700 (United States)

    2014-09-14

    A systematic sequence of configuration interaction and coupled cluster calculations were used to describe selected low-lying singlet and triplet vertically excited states of ethylene with the goal of approaching the all electron, full configuration interaction/complete basis set limit. Included among these is the notoriously difficult, mixed valence/Rydberg {sup 1}B{sub 1u} V state. Techniques included complete active space and iterative natural orbital configuration interaction with large reference spaces which led to variational spaces of 1.8 × 10{sup 9} parameters. Care was taken to avoid unintentionally biasing the results due to the widely recognized sensitivity of the V state to the details of the calculation. The lowest vertical and adiabatic ionization potentials to the {sup 2}B{sub 3u} and {sup 2}B{sub 3} states were also determined. In addition, the heat of formation of twisted ethylene {sup 3}A{sub 1} was obtained from large basis set coupled cluster theory calculations including corrections for core/valence, scalar relativistic and higher order correlation recovery.

  6. Method of Moments of Coupled-Cluster Equations: Externally Corrected Approaches Employing Configuration Interaction Wave Functions

    Directory of Open Access Journals (Sweden)

    Ian S.O. Pimienta

    2002-05-01

    Full Text Available Abstract: A new approach to the many-electron correlation problem, termed the method of moments of coupled-cluster equations (MMCC, is further developed and tested. The main idea of the MMCC theory is that of the noniterative energy corrections which, when added to the energies obtained in the standard coupled-cluster calculations, recover the exact (full configuration interaction energy. The MMCC approximations require that a guess is provided for the electronic wave function of interest. The idea of using simple estimates of the wave function, provided by the inexpensive configuration interaction (CI methods employing small sets of active orbitals to define higher–than–double excitations, is tested in this work. The CI-corrected MMCC methods are used to study the single bond breaking in HF and the simultaneous breaking of both O–H bonds in H2O.

  7. Coupled phenomenological and fracture mechanics approach to assess the fracture behaviour of TWC piping component

    Energy Technology Data Exchange (ETDEWEB)

    Saxena, Sanjeev, E-mail: san_bpl@yahoo.co [Advanced Materials and Processes Research Institute (AMPRI), CSIR Concern, Hoshangabad Road, Bhopal 462026 (India); Ramakrishnan, N. [Advanced Materials and Processes Research Institute (AMPRI), CSIR Concern, Hoshangabad Road, Bhopal 462026 (India); Chouhan, J.S. [Civil Engineering Department, Samrat Ashok Technological Institute, Vidisha (India)

    2010-04-15

    The present study demonstrates the numerical prediction of experimental specimen J-R curve using Gurson-Tvergaard-Needleman phenomenologically based material model. The predicted specimen J-R curve is used to determine the geometric independent initiation fracture toughness (J{sub SZWc}) value that compares well with experimental result. Using the experimentally determined and numerically predicted J{sub SZWc} values and specimen J-R curves, the accuracy of predicting the fracture behaviour of the cracked component is judged. Thus the present study proposed a coupled phenomenological and fracture mechanics approach to predict the crack initiation and instability stages in cracked piping components using numerically predicted specimen J-R curve obtained from tensile specimens testing data.

  8. Generation of scenarios from calibrated ensemble forecasts with a dynamic ensemble copula coupling approach

    DEFF Research Database (Denmark)

    Ben Bouallègue, Zied; Heppelmann, Tobias; Theis, Susanne E.

    2015-01-01

    Probabilistic forecasts in the form of ensemble of scenarios are required for complex decision making processes. Ensemble forecasting systems provide such products but the spatio-temporal structures of the forecast uncertainty is lost when statistical calibration of the ensemble forecasts...... is applied for each lead time and location independently. Non-parametric approaches allow the reconstruction of spatio-temporal joint probability distributions at a low computational cost.For example, the ensemble copula coupling (ECC) method consists in rebuilding the multivariate aspect of the forecast...... from the original ensemble forecasts. Based on the assumption of error stationarity, parametric methods aim to fully describe the forecast dependence structures. In this study, the concept of ECC is combined with past data statistics in order to account for the autocorrelation of the forecast error...

  9. Generation of scenarios from calibrated ensemble forecasts with a dual ensemble copula coupling approach

    DEFF Research Database (Denmark)

    Ben Bouallègue, Zied; Heppelmann, Tobias; Theis, Susanne E.

    2016-01-01

    Probabilistic forecasts in the form of ensemble of scenarios are required for complex decision making processes. Ensemble forecasting systems provide such products but the spatio-temporal structures of the forecast uncertainty is lost when statistical calibration of the ensemble forecasts...... is applied for each lead time and location independently. Non-parametric approaches allow the reconstruction of spatio-temporal joint probability distributions at a low computational cost. For example, the ensemble copula coupling (ECC) method rebuilds the multivariate aspect of the forecast from...... the original ensemble forecasts. Based on the assumption of error stationarity, parametric methods aim to fully describe the forecast dependence structures. In this study, the concept of ECC is combined with past data statistics in order to account for the autocorrelation of the forecast error. The new...

  10. Photoionization of few electron systems with a hybrid Coupled Channels approach

    CERN Document Server

    Majety, Vinay Pramod; Scrinzi, Armin

    2014-01-01

    We present the hybrid anti-symmetrized coupled channels method for the calculation of fully differential photo-electron spectra of multi-electron atoms and small molecules interacting with strong laser fields. The method unites quantum chemical few-body electronic structure with strong-field dynamics by solving the time dependent Schr\\"odinger equation in a fully anti-symmetrized basis composed of multi-electron states from quantum chemistry and a one-electron numerical basis. Photoelectron spectra are obtained via the time dependent surface flux (tSURFF) method. Performance and accuracy of the approach are demonstrated for spectra from the helium and berryllium atoms and the hydrogen molecule in linearly polarized laser fields at wavelength from 21 nm to 400 nm. At long wavelengths, helium and the hydrogen molecule at equilibrium inter-nuclear distance can be approximated as single channel systems whereas beryllium needs a multi-channel description.

  11. An integrated hydrological, ecological, and economical (HEE) modeling system for assessing water resources and ecosystem production: calibration and validation in the upper and middle parts of the Yellow River Basin, China

    Science.gov (United States)

    Li, Xianglian; Yang, Xiusheng; Gao, Wei

    2006-08-01

    Effective management of water resources in arid and semi-arid areas demands studies that cross over the disciplinaries of natural and social sciences. An integrated Hydrological, Ecological and Economical (HEE) modeling system at regional scale has been developed to assess water resources use and ecosystem production in arid and semi-arid areas. As a physically-based distributed modeling system, the HEE modeling system requires various input parameters including those for soil, vegetation, topography, groundwater, and water and agricultural management at different spatial levels. A successful implementation of the modeling system highly depends on how well it is calibrated. This paper presented an automatic calibration procedure for the HEE modeling system and its test in the upper and middle parts of the Yellow River basin. Previous to calibration, comprehensive literature investigation and sensitivity analysis were performed to identify important parameters for calibration. The automatic calibration procedure was base on conventional Monte Carlo sampling method together with a multi-objective criterion for calibration over multi-site and multi-output. The multi-objective function consisted of optimizing statistics of mean absolute relative error (MARE), Nash-Sutcliffe model efficiency coefficient (E NS), and coefficient of determination (R2). The modeling system was calibrated against streamflow and harvest yield data from multiple sites/provinces within the basin over 2001 by using the proposed automatic procedure, and validated over 1993-1995. Over the calibration period, the mean absolute relative error of simulated daily streamflow was within 7% while the statistics R2 and E NS of daily streamflow were 0.61 and 0.49 respectively. Average simulated harvest yield over the calibration period was about 9.2% less than that of observations. Overall calibration results have indicated that the calibration procedures developed in this study can efficiently calibrate

  12. An iterative particle filter approach for coupled hydro-geophysical inversion of a controlled infiltration experiment

    Energy Technology Data Exchange (ETDEWEB)

    Manoli, Gabriele, E-mail: manoli@dmsa.unipd.it [Department of Mathematics, University of Padova, Via Trieste 63, 35121 Padova (Italy); Nicholas School of the Environment, Duke University, Durham, NC 27708 (United States); Rossi, Matteo [Department of Geosciences, University of Padova, Via Gradenigo 6, 35131 Padova (Italy); Pasetto, Damiano [Department of Mathematics, University of Padova, Via Trieste 63, 35121 Padova (Italy); Deiana, Rita [Dipartimento dei Beni Culturali, University of Padova, Piazza Capitaniato 7, 35139 Padova (Italy); Ferraris, Stefano [Interuniversity Department of Regional and Urban Studies and Planning, Politecnico and University of Torino, Viale Mattioli 39, 10125 Torino (Italy); Cassiani, Giorgio [Department of Geosciences, University of Padova, Via Gradenigo 6, 35131 Padova (Italy); Putti, Mario [Department of Mathematics, University of Padova, Via Trieste 63, 35121 Padova (Italy)

    2015-02-15

    The modeling of unsaturated groundwater flow is affected by a high degree of uncertainty related to both measurement and model errors. Geophysical methods such as Electrical Resistivity Tomography (ERT) can provide useful indirect information on the hydrological processes occurring in the vadose zone. In this paper, we propose and test an iterated particle filter method to solve the coupled hydrogeophysical inverse problem. We focus on an infiltration test monitored by time-lapse ERT and modeled using Richards equation. The goal is to identify hydrological model parameters from ERT electrical potential measurements. Traditional uncoupled inversion relies on the solution of two sequential inverse problems, the first one applied to the ERT measurements, the second one to Richards equation. This approach does not ensure an accurate quantitative description of the physical state, typically violating mass balance. To avoid one of these two inversions and incorporate in the process more physical simulation constraints, we cast the problem within the framework of a SIR (Sequential Importance Resampling) data assimilation approach that uses a Richards equation solver to model the hydrological dynamics and a forward ERT simulator combined with Archie's law to serve as measurement model. ERT observations are then used to update the state of the system as well as to estimate the model parameters and their posterior distribution. The limitations of the traditional sequential Bayesian approach are investigated and an innovative iterative approach is proposed to estimate the model parameters with high accuracy. The numerical properties of the developed algorithm are verified on both homogeneous and heterogeneous synthetic test cases based on a real-world field experiment.

  13. Different coupled atmosphere-recharge oscillator Low Order Models for ENSO: a projection approach.

    Science.gov (United States)

    Bianucci, Marco; Mannella, Riccardo; Merlino, Silvia; Olivieri, Andrea

    2016-04-01

    El Ninõ-Southern Oscillation (ENSO) is a large scale geophysical phenomenon where, according to the celebrated recharge oscillator model (ROM), the Ocean slow variables given by the East Pacific Sea Surface Temperature (SST) and the average thermocline depth (h), interact with some fast "irrelevant" ones, representing mostly the atmosphere (the westerly wind burst and the Madden-Julian Oscillation). The fast variables are usually inserted in the model as an external stochastic forcing. In a recent work (M. Bianucci, "Analytical probability density function for the statistics of the ENSO phenomenon: asymmetry and power law tail" Geophysical Research Letters, under press) the author, using a projection approach applied to general deterministic coupled systems, gives a physically reasonable explanation for the use of stochastic models for mimicking the apparent random features of the ENSO phenomenon. Moreover, in the same paper, assuming that the interaction between the ROM and the fast atmosphere is of multiplicative type, i.e., it depends on the SST variable, an analytical expression for the equilibrium density function of the anomaly SST is obtained. This expression fits well the data from observations, reproducing the asymmetry and the power law tail of the histograms of the NINÕ3 index. Here, using the same theoretical approach, we consider and discuss different kind of interactions between the ROM and the other perturbing variables, and we take into account also non linear ROM as a low order model for ENSO. The theoretical and numerical results are then compared with data from observations.

  14. The Kalman filter approach to inductively coupled plasma atomic emission spectrometry

    Science.gov (United States)

    Van Veen, E. H.; Bosch, S.; De Loos-Vollebregt, M. T. C.

    1994-07-01

    This article is an electronic publication in Spectrochimica Acta Electronica (SAE), the electronic section of Spectrochimica Acta Part B (SAB). The hardcopy text, comprising the main article and two appendices, is accompanied by a disk containing the compiled program, a reference manual and data files. The work deals with data handling in inductively coupled plasma atomic emission spectrometry (ICP-AES). With this technique, the analyte signal is superimposed on a background signal. When separating the signals by manual or automated three-point background correction, there are many instances in which the data reduction fails. Based on scans recorded in a fast-scanning mode and on a library of pure-component scans, the Kaiman filter approach models the emission in the spectral window (about 100 pm) of the analyte and mathematically solves the problem of background correction. By using a criterion-based algorithm to correct for optical instability, the uncertainty in the determination of the interferent line signal is eliminated. Therefore, the present filter implementation yields more accurate and precise results, especially in the case of line overlap. The Kalman filter Approach to Atomic Spectrometry (KAAS) software automatically processes Perkin-Elmer Plasma 1000/2000 text files, but can also handle ASCII data files. Practical and comprehensive examples are given to evoke the "Kalman filter feeling" in the crucial step of creating the emission model.

  15. Reaction surface approach to multimode vibronic coupling problems: General framework and application to furan

    Energy Technology Data Exchange (ETDEWEB)

    Gromov, E. V. [Theoretical Chemistry, Institute of Physical Chemistry, University of Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg (Germany); Laboratory of Quantum Chemistry, Computer Center, Irkutsk State University, K. Marks 1, 664003 Irkutsk (Russian Federation); Reddy, V. Sivaranjana; Köppel, H. [Theoretical Chemistry, Institute of Physical Chemistry, University of Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg (Germany); Gatti, F. [CTMM, Institut Charles Gerhardt, UMR 5253, CC 1501, Université Montpellier II, 34095 Montpellier, Cedex 05 (France)

    2013-12-21

    A new general framework for treating the dynamics on intersecting multidimensional potential energy surfaces is presented. It rests on a sub-division of the nuclear coordinates into different classes, one of primary importance with large-amplitude displacements during the process of interest and another one with smaller displacements, thus permitting a more approximate description. The latter are treated within the well-known linear + quadratic vibronic coupling scheme, where, however, the expansion “coefficients” are general functions of the “primary” coordinates. This may be augmented by an effective-mode approach for further degrees of freedom acting as an environment for the dynamics of the original modes. Following the general considerations, the approach is applied to the nonadiabatic photodynamics of furan and is shown to allow for an eight-dimensional quantum treatment, of higher dimension than was possible so far. The influence of the various degrees of freedom on the dynamics and lifetime of furan due to nonadiabatic ring-opening is discussed.

  16. Coupled human and natural systems approach to wildlife research and conservation

    Directory of Open Access Journals (Sweden)

    Neil H. Carter

    2014-09-01

    Full Text Available Conserving wildlife while simultaneously meeting the resource needs of a growing human population is a major sustainability challenge. As such, using combined social and environmental perspectives to understand how people and wildlife are interlinked, together with the mechanisms that may weaken or strengthen those linkages, is of utmost importance. However, such integrated information is lacking. To help fill this information gap, we describe an integrated coupled human and natural systems (CHANS approach for analyzing the patterns, causes, and consequences of changes in wildlife population and habitat, human population and land use, and their interactions. Using this approach, we synthesize research in two sites, Wolong Nature Reserve in China and Chitwan National Park in Nepal, to explicate key relationships between people and two globally endangered wildlife conservation icons, the giant panda and the Bengal tiger. This synthesis reveals that local resident characteristics such as household socioeconomics and demography, as well as community-level attributes such as resource management organizations, affect wildlife and their habitats in complex and even countervailing ways. Human impacts on wildlife and their habitats are in turn modifying the suite of ecosystem services that they provide to local residents in both sites, including access to forest products and cultural values. These interactions are further complicated by human and natural disturbance (e.g., civil wars, earthquakes, feedbacks (including policies, and telecouplings (socioeconomic and environmental interactions over distances that increasingly link the focal systems with other distant systems. We highlight several important implications of using a CHANS approach for wildlife research and conservation that is useful not only in China and Nepal but in many other places around the world facing similar challenges.

  17. Dielectric relaxation behavior of Callovo-Oxfordian clay rock: A hydraulic-mechanical-electromagnetic coupling approach

    Science.gov (United States)

    Wagner, Norman; Bore, Thierry; Robinet, Jean-Charles; Coelho, Daniel; Taillade, Frederic; Delepine-Lesoille, Sylvie

    2013-09-01

    Water content is a key parameter to monitor in nuclear waste repositories such as the planed underground repository in Bure, France, in the Callovo-Oxfordian (COx) clay formation. High-frequency electromagnetic (HF-EM) measurement techniques, i.e., time or frequency domain reflectometry, offer useful tools for quantitative estimation of water content in porous media. However, despite the efficiency of HF-EM methods, the relationship between water content and dielectric material properties needs to be characterized. Moreover, the high amount of swelling clay in the COx clay leads to dielectric relaxation effects which induce strong dispersion coupled with high absorption of EM waves. Against this background, the dielectric relaxation behavior of the clay rock was studied at frequencies from 1 MHz to 10 GHz with network analyzer technique in combination with coaxial transmission line cells. For this purpose, undisturbed and disturbed clay rock samples were conditioned to achieve a water saturation range from 0.16 to nearly saturation. The relaxation behavior was quantified based on a generalized fractional relaxation model under consideration of an apparent direct current conductivity assuming three relaxation processes: a high-frequency water process and two interface processes which are related to interactions between the aqueous pore solution and mineral particles (adsorbed/hydrated water relaxation, counter ion relaxation and Maxwell-Wagner effects). The frequency-dependent HF-EM properties were further modeled based on a novel hydraulic-mechanical-electromagnetic coupling approach developed for soils. The results show the potential of HF-EM techniques for quantitative monitoring of the hydraulic state in underground repositories in clay formations.

  18. Coupled Human-Ecological Dynamics and Land Degradation in Global Drylands-A modelling approach (Invited)

    Science.gov (United States)

    Helldén, U.

    2009-12-01

    Drylands comprise one-third of the Earth’s land area. They pose research, management, and policy challenges impacting the livelihoods of 2.5 billion people. Desertification is said to affect some 10-20% of the drylands and is assumed to expand with climate change and population growth. Recent paradigms stress the importance of understanding linkages between human-ecological (H-E) systems in order to achieve sustainable management policies. Understanding coupled H-E systems is difficult at local levels. It represents an even greater challenge at regional scales to guide priorities and policy decisions at national and international levels. System dynamic modelling may help facilitating the probblem. Desertification and land degradation are often modelled and mathematically defined in terms of soil erosion. The soil erosion process is usually described as a function of vegetation ground cover, rainfall characteristics, topography, soil characteristics and land management. On-going research based on system dynamic modelling, focussing on elucidating the inherent complexity of H-E systems across multiple scales, enables an assessment of the relative roles that climate, policy, management, land condition, vulnerability and human adaptation may play in desertification and dryland development. An early approach (1995) to study desertification through an H-E coupled model considered desertification to be stress beyond resilience, i.e. irreversible, using a predator-prey system approach. As most predator-prey models, it was based on two linked differential equations describing the evolution of both a human population (predator) and natural resources (prey) in terms of gains, losses and interaction. A recent effort used a model approach to assess desertification risk through system stability condition analysis. It is based on the assumption that soil erosion and the soil sub-system play an overriding final role in the desertification processes. It is stressing the role and

  19. Similarity transformed coupled cluster response (ST-CCR) theory--a time-dependent similarity transformed equation-of-motion coupled cluster (STEOM-CC) approach.

    Science.gov (United States)

    Landau, Arie

    2013-07-07

    This paper presents a new method for calculating spectroscopic properties in the framework of response theory utilizing a sequence of similarity transformations (STs). The STs are preformed using the coupled cluster (CC) and Fock-space coupled cluster operators. The linear and quadratic response functions of the new similarity transformed CC response (ST-CCR) method are derived. The poles of the linear response yield excitation-energy (EE) expressions identical to the ones in the similarity transformed equation-of-motion coupled cluster (STEOM-CC) approach. ST-CCR and STEOM-CC complement each other, in analogy to the complementarity of CC response (CCR) and equation-of-motion coupled cluster (EOM-CC). ST-CCR/STEOM-CC and CCR/EOM-CC yield size-extensive and size-intensive EEs, respectively. Other electronic-properties, e.g., transition dipole strengths, are also size-extensive within ST-CCR, in contrast to STEOM-CC. Moreover, analysis suggests that in comparison with CCR, the ST-CCR expressions may be confined to a smaller subspace, however, the precise scope of the truncation can only be determined numerically. In addition, reformulation of the time-independent STEOM-CC using the same parameterization as in ST-CCR, as well as an efficient truncation scheme, is presented. The shown convergence of the time-dependent and time-independent expressions displays the completeness of the presented formalism.

  20. Explicitly correlated Gaussian basis set expansion approach for few-body systems with spin-orbit coupling

    Science.gov (United States)

    Guan, Qingze; Blume, Doerte

    2016-05-01

    The explicit correlated Gaussian (ECG) basis set expansion approach is a variational approach that has been used in various areas, including molecular, nuclear, atomic, and chemical physics. In the world of cold atoms, e.g., the ECG approach has been used to calculate the eigenenergies and eigenstates of few-body systems governed by Efimov physics. Since the first experimental realization of synthesized gauge fields, few-body systems with spin-orbit coupling have attracted a great deal of attention. Here, the ECG approach is customized to few-body systems with both short-range interactions and spin-orbit couplings. Benchmark tests and a performance analysis will be presented. Support by the NSF is gratefully acknowledged.

  1. On the pole content of coupled channels chiral approaches used for the $\\bar{K}N$ system

    CERN Document Server

    Cieplý, A; Meißner, Ulf-G; Smejkal, J

    2016-01-01

    Several theoretical groups describe the antikaon-nucleon interaction at low energies within approaches based on the chiral SU(3) dynamics and including next-to-leading order contributions. We present a comparative analysis of the pertinent models and discuss in detail their pole contents. It is demonstrated that the approaches lead to very different predictions for the $K^{-}p$ amplitude extrapolated to subthreshold energies as well as for the $K^{-}n$ amplitude. The origin of the poles generated by the models is traced to the so-called zero coupling limit, in which the inter-channel couplings are switched off. This provides new insights into the pole contents of the various approaches. In particular, different concepts of forming the $\\Lambda(1405)$ resonance are revealed and constraints related to the appearance of such poles in a given approach are discussed.

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

    CERN Document Server

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

    2015-01-01

    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 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 $\\text{[Fe(H}_2\\text{O)}_6\\text{]}^{2+}$ complex. The results show good agreement with the experimental data obtained in this work, whereas the sudden approx...

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

    Energy Technology Data Exchange (ETDEWEB)

    Grell, Gilbert; Bokarev, Sergey I., E-mail: sergey.bokarev@uni-rostock.de; Kühn, Oliver [Institut für Physik, Universität Rostock, D-18051 Rostock (Germany); Winter, Bernd; Seidel, Robert [Helmholtz-Zentrum Berlin für Materialien und Energie, Methods for Material Development, Albert-Einstein-Strasse 15, D-12489 Berlin (Germany); Aziz, Emad F. [Helmholtz-Zentrum Berlin für Materialien und Energie, Methods for Material Development, Albert-Einstein-Strasse 15, D-12489 Berlin (Germany); Department of Physics, Freie Universität Berlin, Arnimalle 14, D-14159 Berlin (Germany); Aziz, Saadullah G. [Chemistry Department, Faculty of Science, King Abdulaziz University, 21589 Jeddah (Saudi Arabia)

    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(H{sub 2}O){sub 6}]{sup 2+} complex. The results show good agreement with the experimental data obtained in this work, whereas the sudden approximation demonstrates distinct deviations from experiments.

  4. An approach to modeling coupled thermal-hydraulic-chemical processes in geothermal systems

    Science.gov (United States)

    Palguta, Jennifer; Williams, Colin F.; Ingebritsen, Steven E.; Hickman, Stephen H.; Sonnenthal, Eric

    2011-01-01

    Interactions between hydrothermal fluids and rock alter mineralogy, leading to the formation of secondary minerals and potentially significant physical and chemical property changes. Reactive transport simulations are essential for evaluating the coupled processes controlling the geochemical, thermal and hydrological evolution of geothermal systems. The objective of this preliminary investigation is to successfully replicate observations from a series of hydrothermal laboratory experiments [Morrow et al., 2001] using the code TOUGHREACT. The laboratory experiments carried out by Morrow et al. [2001] measure permeability reduction in fractured and intact Westerly granite due to high-temperature fluid flow through core samples. Initial permeability and temperature values used in our simulations reflect these experimental conditions and range from 6.13 × 10−20 to 1.5 × 10−17 m2 and 150 to 300 °C, respectively. The primary mineralogy of the model rock is plagioclase (40 vol.%), K-feldspar (20 vol.%), quartz (30 vol.%), and biotite (10 vol.%). The simulations are constrained by the requirement that permeability, relative mineral abundances, and fluid chemistry agree with experimental observations. In the models, the granite core samples are represented as one-dimensional reaction domains. We find that the mineral abundances, solute concentrations, and permeability evolutions predicted by the models are consistent with those observed in the experiments carried out by Morrow et al. [2001] only if the mineral reactive surface areas decrease with increasing clay mineral abundance. This modeling approach suggests the importance of explicitly incorporating changing mineral surface areas into reactive transport models.

  5. Fluid migration in the subduction zone: a coupled fluid flow approach

    Science.gov (United States)

    Wang, Hongliang; Huismans, Ritske; Rondenay, Stéphane

    2016-04-01

    Subduction zone are the main entry point of water into earth's mantle and play an important role in the global water cycle. The progressive release of water by metamorphic dehydration induce important physical-chemical process in the subduction zone, such as hydrous melting, hydration and weakening of the mantle wedge, creation of pore fluid pressures that may weaken the subduction interface and induce earthquakes. Most previous studies on the role of fluids in subduction zones assume vertical migration or migration according to the dynamic pressure in the solid matrix without considering the pore fluid pressure effect on the deformation of the solid matrix. Here we investigate this interaction by explicitly modeling two-phase coupled poro-plastic flow during subduction. In this approach, the fluid migrates by compaction and decompaction of the solid matrix and affects the subduction dynamics through pore fluid pressure dependent frictional-plastic yield. Our preliminary results indicate that: 1) the rate of fluid migration depends strongly on the permeability and the bulk viscosity of the solid matrix, 2) fluid transfer occurs preferentially along the slab and then propagates into the mantle wedge by viscous compaction driven fluid flow, 3) fluid transport from the surface to depth is a prerequisite for producing high fluid pore pressures and associated hydration induced weakening of the subduction zone interface.

  6. Holographic Approach to Nonequilibrium Dynamics of Moving Mirrors Coupled to Quantum Critical Theories

    CERN Document Server

    Yeh, Chen-Pin; Lee, Da-Shin

    2013-01-01

    We employ the holographic method to study fluctuations and dissipation of an $n$-dimensional moving mirror coupled to quantum critical theories in $d$ spacetime dimensions. The bulk counterpart of the mirror with perfect reflection is a D$(n+1)$ brane in the Lifshitz geometry of $d+1$ dimensions. The motion of the mirror can be realized from the dynamics of the brane at the boundary of the bulk. The excited modes of the brane in the bulk render the mirror undergoing Brownian motion. For small displacement of the mirror, we derive the analytical results of the correlation functions and response functions. The dynamics of the mirror due to small fluctuations around the brane vacuum state in the bulk is found supraohmic so that after initial growth, the velocity fluctuations approach a saturated value at late time with a power-law behavior. On the contrary, in the Lifshitz black hole background, the mirror in thermal fluctuations shows that its relaxation dynamics becomes ohmic, and the saturation of velocity fl...

  7. Psycho-social approach of the couple. Approaches from the communication therapy and the problem-soving therapy

    Directory of Open Access Journals (Sweden)

    Martín Wainstein

    2016-02-01

    Full Text Available Couple therapy is a specific practice within interpersonal relationship Psychology. Although limitations of its results must be admitted, it has demonstrated its effectiveness on an empiric way. In this article there is a short description of the concept of couple and the common problems they have. We present the couple as a social institution, in which a particular diadic relationship is established with regard to the exchange of thoughts, affection and things such as assets, the body of its members, their power relationships, their ideas about reality, their interpersonal communication, love and the capacity to problem solving, as a way out of conflicts that can emerge in their living together. We describe the contributions of communication theory and problem-solving therapy to couple therapy. 

  8. Dimer and cluster approach for the evaluation of electronic couplings governing charge transport: Application to two pentacene polymorphs

    Science.gov (United States)

    Canola, Sofia; Pecoraro, Claudia; Negri, Fabrizia

    2016-10-01

    Hole transport properties are modeled for two polymorphs of pentacene: the single crystal polymorph and the thin film polymorph relevant for organic thin-film transistor applications. Electronic couplings are evaluated in the standard dimer approach but also considering a cluster approach in which the central molecule is surrounded by a large number of molecules quantum-chemically described. The effective electronic couplings suitable for the parametrization of a tight-binding model are derived either from the orthogonalization scheme limited to HOMO orbitals and from the orthogonalization of the full basis of molecular orbitals. The angular dependent mobilities estimated for the two polymorphs using the predicted pattern of couplings display different anisotropy characteristics as suggested from experimental investigations.

  9. Non-canonical distribution and non-equilibrium transport beyond weak system-bath coupling regime: A polaron transformation approach

    Science.gov (United States)

    Xu, Dazhi; Cao, Jianshu

    2016-08-01

    The concept of polaron, emerged from condense matter physics, describes the dynamical interaction of moving particle with its surrounding bosonic modes. This concept has been developed into a useful method to treat open quantum systems with a complete range of system-bath coupling strength. Especially, the polaron transformation approach shows its validity in the intermediate coupling regime, in which the Redfield equation or Fermi's golden rule will fail. In the polaron frame, the equilibrium distribution carried out by perturbative expansion presents a deviation from the canonical distribution, which is beyond the usual weak coupling assumption in thermodynamics. A polaron transformed Redfield equation (PTRE) not only reproduces the dissipative quantum dynamics but also provides an accurate and efficient way to calculate the non-equilibrium steady states. Applications of the PTRE approach to problems such as exciton diffusion, heat transport and light-harvesting energy transfer are presented.

  10. A new approach to sum frequency generation of single-frequency blue light in a coupled ring cavity

    DEFF Research Database (Denmark)

    Jensen, Ole Bjarlin; Petersen, Paul Michael

    2014-01-01

    We present a generic approach for the generation of tunable single-frequency light and demonstrate generation of more than 300 mW tunable light around 460 nm. One tapered diode laser is operated in a coupled ring cavity containing the nonlinear crystal and another tapered diode laser is sent...

  11. Coupling structure in LED System-in-Package design: a physical responses-based critical parameter sheet like approach

    NARCIS (Netherlands)

    Borst, E.C.M. de; Gielen, A.W.J.; Etman, L.F.P.

    2012-01-01

    This paper introduces an approach to study the coupling structure between the design parameters and design objectives of a LED system-in-package (SiP) design concept [1]. The LED SiP is an integrated device that combines the LED chip with driver chips and potential other components in a single packa

  12. Coupling structure in LED System-in-Package design: a physical responses-based critical parameter sheet like approach

    NARCIS (Netherlands)

    Borst, E.C.M. de; Gielen, A.W.J.; Etman, L.F.P.

    2012-01-01

    This paper introduces an approach to study the coupling structure between the design parameters and design objectives of a LED system-in-package (SiP) design concept [1]. The LED SiP is an integrated device that combines the LED chip with driver chips and potential other components in a single

  13. A field theoretic approach to the energy momentum tensor for theories coupled with gravity

    OpenAIRE

    Mukherjee, Pradip; Saha, Anirban; Roy, Amit Singha

    2016-01-01

    We provide a field-theoretic algorithm of obtaining energy momentum tensor (EMT) for gravitationally coupled theories. The method is based on an auxiliary field theory and equally applicable to both minimal and non-minimal coupling. The algorithm illuminates the connection between the EMT, obtained by functional variation of the metric, and local balance of energy and momentum. Our method is of cardinal value for the proper identification of the EMT in context of non-minimally coupled gravity...

  14. Approaching total absorption at near infrared in a large area monolayer graphene by critical coupling

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Yonghao; Chadha, Arvinder; Zhao, Deyin; Shuai, Yichen; Menon, Laxmy; Yang, Hongjun; Zhou, Weidong, E-mail: wzhou@uta.edu [Nanophotonics Lab, Department of Electrical Engineering, University of Texas at Arlington, Arlington, Texas 76019 (United States); Piper, Jessica R.; Fan, Shanhui [Ginzton Laboratory, Department of Electrical Engineering, Stanford University, Stanford, California 94305 (United States); Jia, Yichen; Xia, Fengnian [Department of Electrical Engineering, Yale University, New Haven, Connecticut 06520 (United States); Ma, Zhenqiang [Department of Electrical and Computer Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706 (United States)

    2014-11-03

    We demonstrate experimentally close to total absorption in monolayer graphene based on critical coupling with guided resonances in transfer printed photonic crystal Fano resonance filters at near infrared. Measured peak absorptions of 35% and 85% were obtained from cavity coupled monolayer graphene for the structures without and with back reflectors, respectively. These measured values agree very well with the theoretical values predicted with the coupled mode theory based critical coupling design. Such strong light-matter interactions can lead to extremely compact and high performance photonic devices based on large area monolayer graphene and other two–dimensional materials.

  15. Impulsive synchronization of Markovian jumping randomly coupled neural networks with partly unknown transition probabilities via multiple integral approach.

    Science.gov (United States)

    Chandrasekar, A; Rakkiyappan, R; Cao, Jinde

    2015-10-01

    This paper studies the impulsive synchronization of Markovian jumping randomly coupled neural networks with partly unknown transition probabilities via multiple integral approach. The array of neural networks are coupled in a random fashion which is governed by Bernoulli random variable. The aim of this paper is to obtain the synchronization criteria, which is suitable for both exactly known and partly unknown transition probabilities such that the coupled neural network is synchronized with mixed time-delay. The considered impulsive effects can be synchronized at partly unknown transition probabilities. Besides, a multiple integral approach is also proposed to strengthen the Markovian jumping randomly coupled neural networks with partly unknown transition probabilities. By making use of Kronecker product and some useful integral inequalities, a novel Lyapunov-Krasovskii functional was designed for handling the coupled neural network with mixed delay and then impulsive synchronization criteria are solvable in a set of linear matrix inequalities. Finally, numerical examples are presented to illustrate the effectiveness and advantages of the theoretical results. Copyright © 2015 Elsevier Ltd. All rights reserved.

  16. What, Why, and for Whom: Couples Interventions--A Deconstruction Approach

    Science.gov (United States)

    Sher, Tamara Goldman

    2012-01-01

    This paper provides a commentary on the special series on universal processes and common factors in couple therapy. The authors in this section share their insights, from varying perspectives, about what it is in couples therapy and relationship education programs that work, why they work, and for whom they work best. In so doing, these articles…

  17. What, Why, and for Whom: Couples Interventions--A Deconstruction Approach

    Science.gov (United States)

    Sher, Tamara Goldman

    2012-01-01

    This paper provides a commentary on the special series on universal processes and common factors in couple therapy. The authors in this section share their insights, from varying perspectives, about what it is in couples therapy and relationship education programs that work, why they work, and for whom they work best. In so doing, these articles…

  18. A comparison between gradient descent and stochastic approaches for parameter optimization of a coupled ocean-sea ice model

    Science.gov (United States)

    Sumata, H.; Kauker, F.; Gerdes, R.; Köberle, C.; Karcher, M.

    2012-11-01

    Two types of optimization methods were applied to a parameter optimization problem in a coupled ocean-sea ice model, and applicability and efficiency of the respective methods were examined. One is a finite difference method based on a traditional gradient descent approach, while the other adopts genetic algorithms as an example of stochastic approaches. Several series of parameter optimization experiments were performed by minimizing a cost function composed of model-data misfit of ice concentration, ice drift velocity and ice thickness. The finite difference method fails to estimate optimal parameters due to an ill-shaped nature of the cost function, whereas the genetic algorithms can effectively estimate near optimal parameters with a practical number of iterations. The results of the study indicate that a sophisticated stochastic approach is of practical use to a parameter optimization of a coupled ocean-sea ice model.

  19. A coupled weather generator - rainfall-runoff approach on hourly time steps for flood risk analysis

    Science.gov (United States)

    Winter, Benjamin; Schneeberger, Klaus; Dung Nguyen, Viet; Vorogushyn, Sergiy; Huttenlau, Matthias; Merz, Bruno; Stötter, Johann

    2017-04-01

    The evaluation of potential monetary damage of flooding is an essential part of flood risk management. One possibility to estimate the monetary risk is to analyze long time series of observed flood events and their corresponding damages. In reality, however, only few flood events are documented. This limitation can be overcome by the generation of a set of synthetic, physically and spatial plausible flood events and subsequently the estimation of the resulting monetary damages. In the present work, a set of synthetic flood events is generated by a continuous rainfall-runoff simulation in combination with a coupled weather generator and temporal disaggregation procedure for the study area of Vorarlberg (Austria). Most flood risk studies focus on daily time steps, however, the mesoscale alpine study area is characterized by short concentration times, leading to large differences between daily mean and daily maximum discharge. Accordingly, an hourly time step is needed for the simulations. The hourly metrological input for the rainfall-runoff model is generated in a two-step approach. A synthetic daily dataset is generated by a multivariate and multisite weather generator and subsequently disaggregated to hourly time steps with a k-Nearest-Neighbor model. Following the event generation procedure, the negative consequences of flooding are analyzed. The corresponding flood damage for each synthetic event is estimated by combining the synthetic discharge at representative points of the river network with a loss probability relation for each community in the study area. The loss probability relation is based on exposure and susceptibility analyses on a single object basis (residential buildings) for certain return periods. For these impact analyses official inundation maps of the study area are used. Finally, by analyzing the total event time series of damages, the expected annual damage or losses associated with a certain probability of occurrence can be estimated for

  20. A Coupled Field Multiphysics Modeling Approach to Investigate RF MEMS Switch Failure Modes under Various Operational Conditions

    Directory of Open Access Journals (Sweden)

    Khaled Sadek

    2009-10-01

    Full Text Available In this paper, the reliability of capacitive shunt RF MEMS switches have been investigated using three dimensional (3D coupled multiphysics finite element (FE analysis. The coupled field analysis involved three consecutive multiphysics interactions. The first interaction is characterized as a two-way sequential electromagnetic (EM-thermal field coupling. The second interaction represented a one-way sequential thermal-structural field coupling. The third interaction portrayed a two-way sequential structural-electrostatic field coupling. An automated substructuring algorithm was utilized to reduce the computational cost of the complicated coupled multiphysics FE analysis. The results of the substructured FE model with coupled field analysis is shown to be in good agreement with the outcome of previously published experimental and numerical studies. The current numerical results indicate that the pull-in voltage and the buckling temperature of the RF switch are functions of the microfabrication residual stress state, the switch operational frequency and the surrounding packaging temperature. Furthermore, the current results point out that by introducing proper mechanical approaches such as corrugated switches and through-holes in the switch membrane, it is possible to achieve reliable pull-in voltages, at various operating temperatures. The performed analysis also shows that by controlling the mean and gradient residual stresses, generated during microfabrication, in conjunction with the proposed mechanical approaches, the power handling capability of RF MEMS switches can be increased, at a wide range of operational frequencies. These design features of RF MEMS switches are of particular importance in applications where a high RF power (frequencies above 10 GHz and large temperature variations are expected, such as in satellites and airplane condition monitoring.

  1. Generalized monotone method and numerical approach for coupled reaction diffusion systems

    Science.gov (United States)

    Sowmya, M.; Vatsala, Aghalaya S.

    2017-01-01

    Study of coupled reaction diffusion systems are very useful in various branches of science and engineering. In this paper, we provide a methodology to construct the solution for the coupled reaction diffusion systems, with initial and boundary conditions, where the forcing function is the sum of an increasing and decreasing function. It is known that the generalized monotone method coupled with coupled lower and upper solutions yield monotone sequences which converges uniformly and monotonically to coupled minimal and maximal solutions. In addition, the interval of existence is guaranteed by the lower and upper solutions, which are relatively easy to compute. Using the lower and upper solutions as the initial approximation, we develop a method to compute the sequence of coupled lower and upper solutions on the interval or on the desired interval of existence. Further, if the uniqueness conditions are satisfied, the coupled minimal and maximal solutions converge to the unique solution of the reaction diffusion systems. We will provide some numerical results as an application of our numerical methodology.

  2. Achieving pregnancy safely for HIV-serodiscordant couples: a social ecological approach.

    Science.gov (United States)

    Saleem, Haneefa T; Narasimhan, Manjulaa; Denison, Julie A; Kennedy, Caitlin E

    2017-03-08

    The recognition and fulfilment of the sexual and reproductive health and rights (SRHR) of all individuals and couples affected by HIV, including HIV-serodiscordant couples, requires intervention strategies aimed at achieving safe and healthy pregnancies and preventing undesired pregnancies. Reducing risk of horizontal and vertical transmission and addressing HIV-related infertility are key components of such interventions. In this commentary, we present challenges and opportunities for achieving safe pregnancies for serodiscordant couples through a social ecological lens. At the individual level, knowledge (e.g. of HIV status, assisted reproductive technologies) and skills (e.g. adhering to antiretroviral therapy or pre-exposure prophylaxis) are important. At the couple level, communication between partners around HIV status disclosure, fertility desires and safer pregnancy is required. Within the structural domain, social norms, stigma and discrimination from families, community and social networks influence individual and couple experiences. The availability and quality of safer conception and fertility support services within the healthcare system remains essential, including training for healthcare providers and strengthening integration of SRHR and HIV services. Policies, legislation and funding can improve access to SRHR services. A social ecological framework allows us to examine interactions between levels and how interventions at multiple levels can better support HIV-serodiscordant couples to achieve safe pregnancies. Strategies to achieve safer pregnancies should consider interrelated challenges at different levels of a social ecological framework. Interventions across multiple levels, implemented concurrently, have the potential to maximize impact and ensure the full SRHR of HIV-serodiscordant couples.

  3. Black holes and running couplings: A comparison of two complementary approaches

    CERN Document Server

    Koch, Benjamin; Rioseco, Paola; Saueressig, Frank

    2013-01-01

    Black holes appear as vacuum solutions of classical general relativity which depend on Newton's constant and possibly the cosmological constant. At the level of a quantum field theory, these coupling constants typically acquire a scale-dependence. This proceedings briefly summarizes two complementary ways to incorporate this effect: the renormalization group improvement of the classical black hole solution based on the running couplings obtained within the gravitational Asymptotic Safety program and the exact solution of the improved equations of motion including an arbitrary scale dependence of the gravitational couplings. Remarkably the picture of the "quantum" black holes obtained from these very different improvement strategies is surprisingly similar.

  4. Broken symmetry approach to density functional calculation of magnetic anisotropy or zero field splittings for multinuclear complexes with antiferromagnetic coupling.

    Science.gov (United States)

    van Wüllen, Christoph

    2009-10-29

    Antiferromagnetic coupling in multinuclear transition metal complexes usually leads to electronic ground states that cannot be described by a single Slater determinant and that are therefore difficult to describe by Kohn-Sham density functional methods. Density functional calculations in such cases are usually converged to broken symmetry solutions which break spin and, in many cases, also spatial symmetry. While a procedure exists to extract isotropic Heisenberg (exchange) coupling constants from such calculations, no such approach is yet established for the calculation of magnetic anisotropy energies or zero field splitting parameters. This work proposes such a procedure. The broken symmetry solutions are not only used to extract the exchange couplings but also single-ion D tensors which are then used to construct a (phenomenological) spin Hamiltonian, from which the magnetic anisotropy and the zero-field energy levels can be computed. The procedure is demonstrated for a bi- and a trinuclear Mn(III) model compound.

  5. Effects of system-bath coupling on Photosynthetic heat engine: A polaron master equation approach

    CERN Document Server

    Qin, M; Zhao, X L; Yi, X X

    2016-01-01

    In this paper, we apply the polaron master equation, which offers the possibilities to interpolate between weak and strong system-bath coupling, to study how system-bath couplings affect charge transfer processes in Photosystem II reaction center (PSII RC) inspired quantum heat engine (QHE) model in a wide parameter range. The effects of bath correlation and temperature, together with the combined effects of these factors are also discussed in details. The results show a variety of dynamical behaviours. We interpret these results in terms of noise-assisted transport effect and dynamical localization which correspond to two mechanisms underpinning the transfer process in photosynthetic complexes: One is resonance energy transfer and the other is dynamical localization effect captured by the polaron master equation. The effects of system-bath coupling and bath correlation are incorporated in the effective system-bath coupling strength determining whether noise-assisted transport effect or dynamical localization...

  6. Reactive Transport Modeling of Induced Calcite Precipitation Reaction Fronts in Porous Media Using A Parallel, Fully Coupled, Fully Implicit Approach

    Science.gov (United States)

    Guo, L.; Huang, H.; Gaston, D.; Redden, G. D.; Fox, D. T.; Fujita, Y.

    2010-12-01

    Inducing mineral precipitation in the subsurface is one potential strategy for immobilizing trace metal and radionuclide contaminants. Generating mineral precipitates in situ can be achieved by manipulating chemical conditions, typically through injection or in situ generation of reactants. How these reactants transport, mix and react within the medium controls the spatial distribution and composition of the resulting mineral phases. Multiple processes, including fluid flow, dispersive/diffusive transport of reactants, biogeochemical reactions and changes in porosity-permeability, are tightly coupled over a number of scales. Numerical modeling can be used to investigate the nonlinear coupling effects of these processes which are quite challenging to explore experimentally. Many subsurface reactive transport simulators employ a de-coupled or operator-splitting approach where transport equations and batch chemistry reactions are solved sequentially. However, such an approach has limited applicability for biogeochemical systems with fast kinetics and strong coupling between chemical reactions and medium properties. A massively parallel, fully coupled, fully implicit Reactive Transport simulator (referred to as “RAT”) based on a parallel multi-physics object-oriented simulation framework (MOOSE) has been developed at the Idaho National Laboratory. Within this simulator, systems of transport and reaction equations can be solved simultaneously in a fully coupled, fully implicit manner using the Jacobian Free Newton-Krylov (JFNK) method with additional advanced computing capabilities such as (1) physics-based preconditioning for solution convergence acceleration, (2) massively parallel computing and scalability, and (3) adaptive mesh refinements for 2D and 3D structured and unstructured mesh. The simulator was first tested against analytical solutions, then applied to simulating induced calcium carbonate mineral precipitation in 1D columns and 2D flow cells as analogs

  7. Towards a hybrid strong/weak coupling approach to jet quenching

    CERN Document Server

    Casalderrey-Solana, Jorge; Milhano, José Guilherme; Pablos, Daniel; Rajagopal, Krishna

    2014-01-01

    We explore a novel hybrid model containing both strong and weak coupling physics for high energy jets traversing a deconfined medium. This model is based on supplementing a perturbative DGLAP shower with strongly coupled energy loss rate. We embed this system into a realistic hydrodynamic evolution of hot QCD plasma. We confront our results with LHC data, obtaining good agreement for jet RAARAA, dijet imbalance AJAJ and fragmentation functions.

  8. Transport in weakly-coupled superlattices: A quantitative approach for photon-assisted tunneling

    DEFF Research Database (Denmark)

    Wacker, Andreas; Jauho, Antti-Pekka

    1997-01-01

    Photon-assisted tunneling is studied in weakly-coupled semiconductor superlattices under THz irradiation. Using a microscopic transport model we find excellent quantitative agreement with experimental data for two different samples without using any fitting parameters.......Photon-assisted tunneling is studied in weakly-coupled semiconductor superlattices under THz irradiation. Using a microscopic transport model we find excellent quantitative agreement with experimental data for two different samples without using any fitting parameters....

  9. Warm inflation with coupled thermal quantum fluctuations a new semiclassical approach

    CERN Document Server

    Bellini, M

    2000-01-01

    I consider a new semiclassical expansion for the inflaton field in theframework of warm inflation scenario. The fluctuations of the matter field areconsidered as coupled with the particles of the thermal bath. This couplingparameter depends with the temperature of the bath. The power spectrum remainsinvariant under this new semiclassical expansion for the inflaton. However, Ifind that the amplitude for the matter field fluctuations could be stronglydependent with the coupling for temperatures $T_r \\sim 10^{15}$ GeV.

  10. Climate-aerosol interactions over the Mediterranean region: a regional coupled modelling approach

    Science.gov (United States)

    Nabat, Pierre; Somot, Samuel; Mallet, Marc

    2015-04-01

    The Mediterranean basin is affected by numerous and various aerosols which have a high spatio-temporal variability. These aerosols directly interact with solar and thermal radiation, and indirectly with clouds and atmospheric dynamics. Therefore they can have an important impact on the regional climate. This work, located at the boundary between the ChArMEx and HyMeX programs, considers a coupled regional modeling approach in order to address the questions of the aerosol-radiation-cloud interactions with regards to the climate variability over the Mediterranean. In order to improve the characterization of Mediterranean aerosols, a new interannual monthly climatology of aerosol optical depth has been developed from a blended product based on both satellite-derived and model-simulated datasets. This dataset, available for every regional climate model over the Mediterranean for the 1979-2012 period, has been built to obtain the best possible estimate of the atmospheric aerosol content for the five species at stake (sulfate, black carbon, organic matter, desert dust and sea salt particles). Simulation ensembles, which have been carried out over the 2003-2009 period with and without aerosols, show a major impact on the regional climate. The seasonal cycle and the spatial patterns of the Mediterranean climate are significantly modified, as well as some specific situations such as the heat wave in July 2006 strengthened by the presence of desert dust particles. The essential role of the Mediterranean sea surface temperature is highlighted, and enables to understand the induced changes on air-sea fluxes and the consequences on regional climate. Oceanic convection is also strengthened by aerosols. In addition, the decrease in anthropogenic aerosols observed for more than thirty years is shown to significantly contribute to the observed Euro-Mediterranean climatic trends in terms of surface radiation and temperature. Besides, an interactive aerosol scheme has been developed

  11. An analysis of model proton-coupled electron transfer reactions via the mixed quantum-classical Liouville approach.

    Science.gov (United States)

    Shakib, Farnaz A; Hanna, Gabriel

    2014-07-28

    The nonadiabatic dynamics of model proton-coupled electron transfer (PCET) reactions is investigated for the first time using a surface-hopping algorithm based on the solution of the mixed quantum-classical Liouville equation (QCLE). This method provides a rigorous treatment of quantum coherence/decoherence effects in the dynamics of mixed quantum-classical systems, which is lacking in the molecular dynamics with quantum transitions surface-hopping approach commonly used for simulating PCET reactions. Within this approach, the protonic and electronic coordinates are treated quantum mechanically and the solvent coordinate evolves classically on both single adiabatic surfaces and on coherently coupled pairs of adiabatic surfaces. Both concerted and sequential PCET reactions are studied in detail under various subsystem-bath coupling conditions and insights into the dynamical principles underlying PCET reactions are gained. Notably, an examination of the trajectories reveals that the system spends the majority of its time on the average of two coherently coupled adiabatic surfaces, during which a phase enters into the calculation of an observable. In general, the results of this paper demonstrate the applicability of QCLE-based surface-hopping dynamics to the study of PCET and emphasize the importance of mean surface evolution and decoherence effects in the calculation of PCET rate constants.

  12. Analytic derivative couplings in time-dependent density functional theory: Quadratic response theory versus pseudo-wavefunction approach

    Science.gov (United States)

    Zhang, Xing; Herbert, John M.

    2015-02-01

    We revisit the formalism for analytic derivative couplings between excited states in time-dependent density functional theory (TDDFT). We derive and implement these couplings using quadratic response theory, then numerically compare this response-theory formulation to couplings implemented previously based on a pseudo-wavefunction formalism and direct differentiation of the Kohn-Sham determinant. Numerical results, including comparison to full configuration interaction calculations, suggest that the two approaches perform equally well for many molecular systems, provided that the underlying DFT method affords accurate potential energy surfaces. The response contributions are found to be important for certain systems with high symmetry, but can be calculated with only a moderate increase in computational cost beyond what is required for the pseudo-wavefunction approach. In the case of spin-flip TDDFT, we provide a formal proof that the derivative couplings obtained using response theory are identical to those obtained from the pseudo-wavefunction formulation, which validates our previous implementation based on the latter formalism.

  13. Coupling model and solving approach for performance evaluation of natural draft counter-flow wet cooling towers

    Directory of Open Access Journals (Sweden)

    Wang Wei

    2016-01-01

    Full Text Available When searching for the optimum condenser cooling water flow in a thermal power plant with natural draft cooling towers, it is essential to evaluate the outlet water temperature of cooling towers when the cooling water flow and inlet water temperature change. However, the air outlet temperature and tower draft or inlet air velocity are strongly coupled for natural draft cooling towers. Traditional methods, such as trial and error method, graphic method and iterative methods are not simple and efficient enough to be used for plant practice. In this paper, we combine Merkel equation with draft equation, and develop the coupled description for performance evaluation of natural draft cooling towers. This model contains two inputs: the cooling water flow, the inlet cooling water temperature and two outputs: the outlet water temperature, the inlet air velocity, equivalent to tower draft. In this model, we furthermore put forward a soft-sensing algorithm to calculate the total drag coefficient instead of empirical correlations. Finally, we design an iterative approach to solve this coupling model, and illustrate three cases to prove that the coupling model and solving approach proposed in our paper are effective for cooling tower performance evaluation.

  14. Analytic derivative couplings in time-dependent density functional theory: Quadratic response theory versus pseudo-wavefunction approach.

    Science.gov (United States)

    Zhang, Xing; Herbert, John M

    2015-02-14

    We revisit the formalism for analytic derivative couplings between excited states in time-dependent density functional theory (TDDFT). We derive and implement these couplings using quadratic response theory, then numerically compare this response-theory formulation to couplings implemented previously based on a pseudo-wavefunction formalism and direct differentiation of the Kohn-Sham determinant. Numerical results, including comparison to full configuration interaction calculations, suggest that the two approaches perform equally well for many molecular systems, provided that the underlying DFT method affords accurate potential energy surfaces. The response contributions are found to be important for certain systems with high symmetry, but can be calculated with only a moderate increase in computational cost beyond what is required for the pseudo-wavefunction approach. In the case of spin-flip TDDFT, we provide a formal proof that the derivative couplings obtained using response theory are identical to those obtained from the pseudo-wavefunction formulation, which validates our previous implementation based on the latter formalism.

  15. Achieving pregnancy safely for HIV-serodiscordant couples: a social ecological approach

    Directory of Open Access Journals (Sweden)

    Haneefa T Saleem

    2017-02-01

    Full Text Available The recognition and fulfilment of the sexual and reproductive health and rights (SRHR of all individuals and couples affected by HIV, including HIV-serodiscordant couples, requires intervention strategies aimed at achieving safe and healthy pregnancies and preventing undesired pregnancies. Reducing risk of horizontal and vertical transmission and addressing HIV-related infertility are key components of such interventions. In this commentary, we present challenges and opportunities for achieving safe pregnancies for serodiscordant couples through a social ecological lens. At the individual level, knowledge (e.g. of HIV status, assisted reproductive technologies and skills (e.g. adhering to antiretroviral therapy or pre-exposure prophylaxis are important. At the couple level, communication between partners around HIV status disclosure, fertility desires and safer pregnancy is required. Within the structural domain, social norms, stigma and discrimination from families, community and social networks influence individual and couple experiences. The availability and quality of safer conception and fertility support services within the healthcare system remains essential, including training for healthcare providers and strengthening integration of SRHR and HIV services. Policies, legislation and funding can improve access to SRHR services. A social ecological framework allows us to examine interactions between levels and how interventions at multiple levels can better support HIV-serodiscordant couples to achieve safe pregnancies. Strategies to achieve safer pregnancies should consider interrelated challenges at different levels of a social ecological framework. Interventions across multiple levels, implemented concurrently, have the potential to maximize impact and ensure the full SRHR of HIV-serodiscordant couples.

  16. OGS#PETSc approach for robust and efficient simulations of strongly coupled hydrothermal processes in EGS reservoirs

    Science.gov (United States)

    Watanabe, Norihiro; Blucher, Guido; Cacace, Mauro; Kolditz, Olaf

    2016-04-01

    A robust and computationally efficient solution is important for 3D modelling of EGS reservoirs. This is particularly the case when the reservoir model includes hydraulic conduits such as induced or natural fractures, fault zones, and wellbore open-hole sections. The existence of such hydraulic conduits results in heterogeneous flow fields and in a strengthened coupling between fluid flow and heat transport processes via temperature dependent fluid properties (e.g. density and viscosity). A commonly employed partitioned solution (or operator-splitting solution) may not robustly work for such strongly coupled problems its applicability being limited by small time step sizes (e.g. 5-10 days) whereas the processes have to be simulated for 10-100 years. To overcome this limitation, an alternative approach is desired which can guarantee a robust solution of the coupled problem with minor constraints on time step sizes. In this work, we present a Newton-Raphson based monolithic coupling approach implemented in the OpenGeoSys simulator (OGS) combined with the Portable, Extensible Toolkit for Scientific Computation (PETSc) library. The PETSc library is used for both linear and nonlinear solvers as well as MPI-based parallel computations. The suggested method has been tested by application to the 3D reservoir site of Groß Schönebeck, in northern Germany. Results show that the exact Newton-Raphson approach can also be limited to small time step sizes (e.g. one day) due to slight oscillations in the temperature field. The usage of a line search technique and modification of the Jacobian matrix were necessary to achieve robust convergence of the nonlinear solution. For the studied example, the proposed monolithic approach worked even with a very large time step size of 3.5 years.

  17. Simulation of the load rejection transient process of a francis turbine by using a 1-D-3-D coupling approach

    Institute of Scientific and Technical Information of China (English)

    张晓曦; 程永光; 杨建东; 夏林生; 赖旭

    2014-01-01

    This paper presents the simulation and the analysis of the transient process of a Francis turbine during the load rejection by employing a one-dimensional and three-dimensional (1-D-3-D) coupling approach. The coupling is realized by partly overlapping the 1-D and 3-D parts, the water hammer wave is modeled by defining the pressure dependent density, and the guide vane closure is treated by a dynamic mesh method. To verify the results of the coupling approach, the transient parameters for both typical models and a real power station are compared with the data obtained by the 1-D approach, and good agreements are found. To investigate the differences between the transient and steady states at the corresponding operating parameters, the flow characteristics inside a turbine of the real power station are simulated by both transient and steady methods, and the results are analyzed in details. Our analysis suggests that there are just a little differences in the turbine outer characteristics, thus the traditional 1-D method is in general acceptable. However, the flow patterns in the spiral casing, the draft tube, and the runner passages are quite different: the transient situation has obvious water hammer waves, the water inertia, and some other effects. These may be crucial for the draft tube pul- sation and need further studies.

  18. A study of dynamical equations for non-minimally coupled scalar field using Noether symmetric approach

    Science.gov (United States)

    Dutta, Sourav; Panja, Madan Mohan; Chakraborty, Subenoy

    2016-06-01

    Non-minimally coupled scalar field cosmology has been studied in this work within the framework of Einstein gravity. In the background of homogeneous and isotropic Friedmann-Lemaitre-Robertson-Walker (FLRW) spacetime non-minimally coupled scalar field having self-interacting potential is taken as the source of the matter content. The constraint of imposing Noether symmetry on the Lagrangian of the system not only determines the infinitesimal generator (the symmetry vector) but also the coupling function and the self-interacting potential for the scalar field. By choosing appropriately a point transformation in the augmented space, one of the transformed variables is cyclic for the Lagrangian. Finally, using constants of motion, the solutions are analyzed.

  19. Modeling alternation to synchrony with inhibitory coupling: a neuromorphic VLSI approach.

    Science.gov (United States)

    Cymbalyuk, G S; Patel, G N; Calabrese, R L; DeWeerth, S P; Cohen, A H

    2000-10-01

    We developed an analog very large-scale integrated system of two mutually inhibitory silicon neurons that display several different stable oscillations. For example, oscillations can be synchronous with weak inhibitory coupling and alternating with relatively strong inhibitory coupling. All oscillations observed experimentally were predicted by bifurcation analysis of a corresponding mathematical model. The synchronous oscillations do not require special synaptic properties and are apparently robust enough to survive the variability and constraints inherent in this physical system. In biological experiments with oscillatory neuronal networks, blockade of inhibitory synaptic coupling can sometimes lead to synchronous oscillations. An example of this phenomenon is the transition from alternating to synchronous bursting in the swimming central pattern generator of lamprey when synaptic inhibition is blocked by strychnine. Our results suggest a simple explanation for the observed oscillatory transitions in the lamprey central pattern generator network: that inhibitory connectivity alone is sufficient to produce the observed transition.

  20. Non-minimally coupled tachyon field with Noether symmetry under the Palatini approach

    Science.gov (United States)

    Collodel, Lucas G.; Kremer, Gilberto M.

    2015-03-01

    A model for a homogeneous, isotropic, flat Universe composed by dark energy and matter is investigated. Dark energy is considered to behave as a tachyon field, which is non-minimally coupled to gravity. The connection is treated as metric independent when varying the action, providing an extra term to the Lagrangian density. The self-interaction potential and coupling are naturally found by imposing a Noether symmetry to the system. We analyze the evolution of the density parameters and we compare the results obtained for the deceleration parameter, luminosity distance and Hubble parameter with those found in literature from observational data.

  1. Non-minimally coupled tachyon field with Noether symmetry under the Palatini approach

    CERN Document Server

    Collodel, Lucas Gardai

    2014-01-01

    A model for a homogeneous, isotropic, flat Universe composed by dark energy and matter is investigated. Dark energy is considered to behave as a tachyon field, which is non-minimally coupled to gravity. The connection is treated as metric independent when varying the action, providing an extra term to the Lagrangian density. The self-interaction potential and coupling are naturally found by imposing a Noether symmetry to the system. We analyze the evolution of the density parameters and we compare the results obtained for the deceleration parameter, luminosity distance and Hubble parameter with those found in literature from observational data.

  2. A Bayesian approach for Inter-seismic Inter-plate Coupling Probabilities for the Central Andes Subduction Zone

    Science.gov (United States)

    Ortega Culaciati, F. H.; Simons, M.

    2009-12-01

    We aim to characterize the apparent extent of plate coupling on subduction zone megathrusts with the eventual goal of understanding spatial variations of fault zone rheology. In this study we approach the problem from a Bayesian perspective, where we ask not for a single optimum model, but rather for a posteriori estimates of the range of allowable models, exploiting the full potential of Bayesian methods to completely characterize the model parameter space. Adopting a simple kinematic back-slip model and a 3D geometry of the inter-plate contact zone, we use the Bayesian approach to provide the inter-seismic inter-plate coupling probabilities that are consistent with physically plausible a-priori information and available geodetic measurements. We highlight the importance of using the vertical component of the velocity field to properly constrain the downdip limit of the coupled zone, and also we show how the chosen parameterization of the model plays an important role along with the a-priori, and a-posteriori information on the model parameters. We apply this methodology in the Chilean-Peruvian subduction zone (12S - 24S) with the desire to understand the state of inter-seismic coupling on that margin. We obtain patch like features for the probability of 100% apparent inter-seismic coupling with higher values located between 15km and 60km depth. The larger of these features are located in the regions associated with the rupture process of the 2001 (Mw 8.4) Arequipa and the 2007 (Mw 8.0) Pisco Earthquakes, both occurred after the time period where the measurements take place; and the region identified as the Arica bend seismic gap, which has not experienced a large earthquake since 1877.

  3. Combining Career and Couples Counseling for College Students: A Narrative Approach

    Science.gov (United States)

    Gibbons, Melinda M.; Shurts, W. Matthew

    2010-01-01

    Career and personal counseling have been dichotomized as distinct practices in much of the counseling literature. However, many college students seek counseling for career development and romantic relationship issues occurring concomitantly. A model for addressing career and relationship issues with heterosexual college couples in a group format…

  4. Protein Unfolding Coupled to Ligand Binding: Differential Scanning Calorimetry Simulation Approach

    Science.gov (United States)

    Celej, Maria Soledad; Fidelio, Gerardo Daniel; Dassie, Sergio Alberto

    2005-01-01

    A comprehensive theoretical description of thermal protein unfolding coupled to ligand binding is presented. The thermodynamic concepts are independent of the method used to monitor protein unfolding but a differential scanning calorimetry is being used as a tool for examining the unfolding process.

  5. Modular Approach to Heterogenous Catalysis. Manipulation of Cross-Coupling Catalyst Activity.

    Science.gov (United States)

    Stibingerova, Iva; Voltrova, Svatava; Kocova, Sarka; Lindale, Matthew; Srogl, Jiri

    2016-01-15

    A new type of robust, heterogeneous, modular Pd catalyst with metal embedded in the gel matrix is presented. The regulatory element of its catalytic activity has been introduced via chemical changes in the gel. The concept is illustrated in a series of Suzuki-Miyaura cross-coupling reactions. The demonstrated catalyst activity variations depend on the structure of the gel.

  6. Synthesis of an Advanced Intermediate of the Jatrophane Diterpene Pl-4: A Dibromide Coupling Approach

    Science.gov (United States)

    2013-01-01

    The preparation of an advanced intermediate toward the synthesis of the jatrophane diterpene Pl-4 is described. The key step is a regioselective chelation-controlled lithiation of the (Z)-configured bromide in the corresponding vinyl dibromide precursor. The method outlined within this Article is suitable for the facile access of sterically hindered internal vinyl halides for further coupling reactions. PMID:23895274

  7. The fractional coupled KdV equations: Exact solutions and white noise functional approach

    Institute of Scientific and Technical Information of China (English)

    Hossam A.Ghany; A.S.Okb El Bab; A.M.Zabel; Abd-Allah Hyder

    2013-01-01

    Variable coefficients and Wick-type stochastic fractional coupled KdV equations are investigated.By using the modified fractional sub-equation method,Hermite transform,and white noise theory the exact travelling wave solutions and white noise functional solutions are obtained,including the generalized exponential,hyperbolic,and trigonometric types.

  8. Anomalous Triple Gauge Couplings in the Effective Field Theory Approach at the LHC

    CERN Document Server

    Falkowski, Adam; Greljo, Admir; Marzocca, David; Son, Minho

    2016-01-01

    We discuss how to perform consistent extractions of anomalous triple gauge couplings (aTGC) from electroweak boson pair production at the LHC in the Standard Model Effective Field Theory (SMEFT). After recasting recent ATLAS and CMS searches in $pp\\to WZ (WW) \\to \\ell' \

  9. Woody debris transport modelling by a coupled DE-SW approach

    Science.gov (United States)

    Persi, Elisabetta; Petaccia, Gabriella; Sibilla, Stefano

    2016-04-01

    The presence of wood in rivers is gaining more and more attention: on one side, the inclusion of woody debris in streams is emphasized for its ecological benefits; on the other hand, particular attention must be paid to its management, not to affect hydraulic safety. Recent events have shown that wood can be mobilized during floodings (Comiti et al. 2008, Lange and Bezzola 2006), aggravating inundations, in particular near urban areas. For this reason, the inclusion of woody debris influence on the prediction of flooded areas is an important step toward the reduction of hydraulic risk. Numerical modelling plays an important role to this purpose. Ruiz-Villanueva et al. (2014) use a two-dimensional numerical model to calculate the kinetics of cylindrical woody debris transport, taking into account also the hydrodynamic effects of wood. The model here presented couples a Discrete Element approach (DE) for the calculation of motion of a cylindrical log with the solution of the Shallow Water Equations (SW), in order to simulate woody debris transport in a two-dimensional stream. In a first step, drag force, added mass force and side force are calculated from flow and log velocities, assuming a reference area and hydrodynamic coefficients taken from literature. Then, the equations of dynamics are solved to model the planar roto-translation of the wooden cylinder. Model results and its physical reliability are clearly affected by the values of the drag and side coefficients, which in turn depend upon log submergence and angle towards the flow direction. Experimental studies to evaluate drag and side coefficients can be found for a submerged cylinder, with various orientations (Gippel et al. 1996; Hoang et al. 2015). To extend such results to the case of a floating (non-totally submerged) cylinder, the authors performed a series of laboratory tests whose outcomes are implemented in the proposed DE-SW model, to assess the effects of these values on the dynamic of woody

  10. Enhancement of couples' communication and dyadic coping by a self-directed approach: a randomized controlled trial.

    Science.gov (United States)

    Bodenmann, Guy; Hilpert, Peter; Nussbeck, Fridtjof W; Bradbury, Thomas N

    2014-08-01

    Although prevention of relationship distress and dissolution has potential to strengthen the well-being of partners and any children they are raising, dissemination of prevention programs can be limited because couples face many barriers to in-person participation. An alternative strategy, providing couples with an instructional DVD, is tested in the present study, in which 330 Caucasian couples (N = 660 participants; mean age: men 41.4 years, women 40.0 years) were randomly assigned to a DVD group without any further support, a DVD group with technical telephone coaching, or a wait-list control group. Couples completed questionnaires at pretest, posttest, and 3 and 6 months after completion of the intervention. Self-report measures of dyadic coping, communication quality, ineffective arguing, and relationship satisfaction were used to test whether the intervention groups improved in comparison with the control group. Women in both intervention groups increased in dyadic coping, reduced conflict behavior, and were more satisfied with their relationship 6 months after the intervention. Effects for men were mixed. Participants with poorer skills reported stronger improvement. Intimate relationships can, within limits, be positively influenced by a self-directed approach. Effective dissemination of principles underlying successful relationships can be facilitated through the use of emerging low-cost tools and technologies.

  11. Derivative Hartree-Fock approach to molecular Sternheimer shielding. Calculation of intermolecular influence on nuclear quadrupole coupling

    Science.gov (United States)

    Augspurger, Joseph D.; Dykstra, Clifford E.

    1993-08-01

    Molecular Sternheimer shielding constants, γ, the proportionality constants relating the electric field gradient at a quadrupolar nucleus to an external electric field gradient are usually introduced phenomenologically. In this report, we take a comprehensive view of the sensitivity of the electric field gradient at a nucleus to arbitrary external electrical potentials and we show how the response can be obtained from analytically determined properties via derivative Hartree-Fock theory. From application of this ab initio technique, values have been obtained for the first and second order changes in nuclear quadrupole coupling with respect to external fields and field gradients, as well as nearby ideal multipole moments, for HCN and HCl. These values have been used to evaluate the change in the nuclear quadrupole coupling for several weakly bound complexes and to provide a nonempirical approach to relative effects on Sternheimer shielding. In weak molecular complexes, the effect of uniform fields can be as sizable as the effect of external field gradients in the overall change in nuclear quadrupole coupling, and so the underlying issue of convergence of multipolar expansions is considered over a range of geometries. This is important for structural interpretations of both nuclear magnetic resonance (NMR) and microwave data, and a simple formula, representing a practical point of truncation, is presented for quadrupole coupling analysis.

  12. Extrapolated intermediate Hamiltonian coupled-cluster approach: theory and pilot application to electron affinities of alkali atoms.

    Science.gov (United States)

    Eliav, Ephraim; Vilkas, Marius J; Ishikawa, Yasuyuki; Kaldor, Uzi

    2005-06-08

    The intermediate Hamiltonian (IH) coupled-cluster method makes possible the use of very large model spaces in coupled-cluster calculations without running into intruder states. This is achieved at the cost of approximating some of the IH matrix elements, which are not taken at their rigorous effective Hamiltonian (EH) value. The extrapolated intermediate Hamiltonian (XIH) approach proposed here uses a parametrized IH and extrapolates it to the full EH, with model spaces larger by several orders of magnitude than those possible in EH coupled-cluster methods. The flexibility and resistance to intruders of the IH approach are thus combined with the accuracy of full EH. Various extrapolation schemes are described. A pilot application to the electron affinities (EAs) of alkali atoms is presented, where converged EH results are obtained by XIH for model spaces of approximately 20,000 determinants; direct EH calculations converge only for a one-dimensional model space. Including quantum electrodynamic effects, the average XIH error for the EAs is 0.6 meV and the largest error is 1.6 meV. A new reference estimate for the EA of Fr is proposed at 486+/-2 meV.

  13. An effective stress approach for hydro-mechanical coupling of unsaturated soils

    Directory of Open Access Journals (Sweden)

    Arroyo Hiram

    2016-01-01

    Full Text Available The simulation of the mechanical and hydraulic behaviour of soils is one of the most important tasks in soil mechanics. It is inaccurate to consider that the behaviour of saturated and unsaturated soils as if their governing laws were utterly different, this last condition is not sufficient to do so. However, unlike the laws governing the behaviour of saturated soils, those used to describe the behaviour of unsaturated soils lack the simplicity and predictability associated to the complexity of the phenomena that occur within these porous media. This is why it is important to establish a unified soil mechanics theory to reconcile saturated and unsaturated soil mechanics. In the present work, we describe a simple analytical equation to obtain effective stresses for any type of soil. The equation is coupled to an elastoplastic constitutive model which is capable to reproduce the stress-strain relationship of soil taking into account the hydro-dynamic coupling.

  14. Pastoral Care Functional Approach as Panacea For Involuntary Childlessness Among Christian Couples In Africa

    Directory of Open Access Journals (Sweden)

    Stephen Oladele Ayankeye

    2013-07-01

    Full Text Available The phenomenon of involuntary childlessness is a serious one in Africa where parenthood is given a pride of place. The fact that there is a high population growth has not removed the trauma associated with inability to reproduce from the African society. The weight of the crisis cuts across socio-economic and religious boundaries. Little wonder why studies continue to emerge from various fields on the issue. This paper focused on the application of some functions of pastoral care that can be of help while pastoral caregivers and counsellors are caring for childless couples in Africa. The functions are educating healing and sustaining. The intention, since there have been several papers on causes and effects of childlessness, is to avail pastoral caregivers with a handy guideline in the process of ministering to the involuntarily childless couples in Africa

  15. Variational approach to low-frequency kinetic-MHD in the current coupling scheme

    Science.gov (United States)

    Burby, Joshua W.; Tronci, Cesare

    2017-04-01

    Hybrid kinetic-MHD models describe the interaction of an MHD bulk fluid with an ensemble of hot particles, which obeys a kinetic equation. In this work we apply Hamilton’s variational principle to formulate new current-coupling kinetic-MHD models in the low-frequency approximation (i.e. large Larmor frequency limit). More particularly, we formulate current-coupling schemes, in which energetic particle dynamics are expressed in either guiding center or gyrocenter coordinates. When guiding center theory is used to model the hot particles, we show how energy conservation requires corrections to the standard magnetization term. On the other hand, charge and momentum conservation in gyrokinetic-MHD lead to extra terms in the usual definition of the hot current density as well as modifications to conventional gyrocenter dynamics. All these new features arise naturally from the underlying variational structure of the proposed models.

  16. Dynamics of interacting qubits coupled to a common bath: Non-Markovian quantum state diffusion approach

    CERN Document Server

    Zhao, Xinyu; Corn, Brittany; Yu, Ting; 10.1103/PhysRevA.84.032101

    2011-01-01

    Non-Markovian dynamics is studied for two interacting quibts strongly coupled to a dissipative bosonic environment. For the first time, we have derived the non-Markovian quantum state diffusion (QSD) equation for the coupled two-qubit system without any approximations, and in particular, without the Markov approximation. As an application and illustration of our derived time-local QSD equation, we investigate the temporal behavior of quantum coherence dynamics. In particular, we find a strongly non-Markovian regime where entanglement generation is significantly modulated by the environmental memory. Additionally, we studied the residual entanglement in the steady state by analyzing the steady state solution of the QSD equation. Finally, we have discussed an approximate QSD equation.

  17. Full-coupled channel approach to S=-2 s-shell hypernuclear systems

    Energy Technology Data Exchange (ETDEWEB)

    Nemura, H. [Institute of Particle and Nuclear Studies, KEK, Tsukuba 305-0801 (Japan)]. E-mail: hidekatsu.nemura@kek.jp; Shinmura, S. [Department of Information Science, Gifu University, Gifu 501-1193 (Japan); Akaishi, Y. [College of Science and Technology, Nihon University, Funabashi 274-8501 (Japan); Myint, Khin Swe [Department of Physics, Mandalay University, Mandalay (Myanmar)

    2005-05-30

    We describe full-coupled-channel ab initio calculations among the octet baryons for S=-2 s-shell hypernuclei, {sup 4}{sub {lambda}}{sub {lambda}}H, {sup 5}{sub {lambda}}{sub {lambda}}H and {sup 6}{sub {lambda}}{sub {lambda}}He. The wave function includes {lambda}{lambda}, {lambda}{sigma}, N{xi} and {sigma}{sigma} channels. Minnesota NN, D2' YN and Nijmegen model D simulated YY interactions are used. This is the first attempt to explore the few-body problem of the full-coupled channel scheme for A=4-6, S=-2 multistrangeness hypernuclear systems. Bound state solutions of the {lambda}{lambda} hypernuclei, {sup 4}{sub {lambda}}{sub {lambda}}H, {sup 5}{sub {lambda}}{sub {lambda}}H and {sup 6}{sub {lambda}}{sub {lambda}}He, are obtained.

  18. Nonlinear transport in coupled quantum dots:A stationary probability approach

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    The stationary tunneling current and differential conductance of the coupled quantum dots system with split-gates are calculated by generalizing the Beenaker’s linear response theory for the description of the Coulomb-blockade oscillations of the conductance in the single quantum dot.The calculation of the charging diagram in parallel through the double dot as function of the two side-gate voltages shows a remarkable agreement with the recent experimental results by Hatano et al.

  19. CDT coupled to dimer matter: An analytical approach via tree bijections

    CERN Document Server

    Atkin, Max R

    2012-01-01

    We review a recently obtained analytical solution of a restricted so-called hard dimers model coupled to two-dimensional CDT. The combinatorial solution is obtained via bijections of causal triangulations with dimers and decorated trees. We show that the scaling limit of this model can also be obtained from a multi-critical point of the transfer matrix for dynamical triangulations of triangles and squares when one disallows for spatial topology changes to occur.

  20. Pressure-coupled combustion response model for solid propellants based on Zeldovich-Novozhilov approach

    Science.gov (United States)

    Harstad, K. G.; Strand, L. D.

    1987-01-01

    An exact analytical solution is given to the problem of long-time propellant thermal response to a specified pressure oscillation. Coupling to the gas phase is made using the quasisteady Zeldovich-Novozhilov approximation. Explicit linear and lowest order (quadratic) nonlinear expressions for propellant response are obtained from the implicit nonlinear solutions. Using these expressions, response curves are presented for an ammonium perchlorate composite propellant and HMX monopropellant.

  1. A morphing approach to couple state-based peridynamics with classical continuum mechanics

    KAUST Repository

    Han, Fei

    2016-01-04

    A local/nonlocal coupling technique called the morphing method is developed to couple classical continuum mechanics with state-based peridynamics. State-based peridynamics, which enables the description of cracks that appear and propagate spontaneously, is applied to the key domain of a structure, where damage and fracture are considered to have non-negligible effects. In the rest of the structure, classical continuum mechanics is used to reduce computational costs and to simultaneously satisfy solution accuracy and boundary conditions. Both models are glued by the proposed morphing method in the transition region. The morphing method creates a balance between the stiffness tensors of classical continuum mechanics and the weighted coefficients of state-based peridynamics through the equivalent energy density of both models. Linearization of state-based peridynamics is derived by Taylor approximations based on vector operations. The discrete formulation of coupled models is also described. Two-dimensional numerical examples illustrate the validity and accuracy of the proposed technique. It is shown that the morphing method, originally developed for bond-based peridynamics, can be successfully extended to state-based peridynamics through the original developments presented here.

  2. Field theoretical approach to the paramagnetic-ferrimagnetic transition in strongly coupled paramagnetic systems

    CERN Document Server

    Chahid, M

    2000-01-01

    The aim of this paper is the investigation of the critical properties of two strongly coupled paramagnetic sublattices exhibiting a paramagnetic-ferrimagnetic transition, at some critical temperature T sub c greater than the room temperature. In order to take into account the strong fluctuations of the magnetization near the critical point, use is made of the renormalization-group (RG) techniques applied to an elaborated field model describing such a transition, which is of Landau-Ginzburg-Wilson type. The associated free energy or action is a functional of two kinds of order parameters (local magnetizations), which are scalar fields phi (cursive,open) Greek and psi relative to these sublattices. It involves quadratic and quartic terms in both fields, and a lowest-order coupling C sub o phi (cursive,open) Greek psi, where C sub o >0 stands for the coupling constant measuring the interaction between the two sublattices. We first show that the associated field theory is renormalizable at any order of the pertur...

  3. Wavelet coupled MARS and M5 Model Tree approaches for groundwater level forecasting

    Science.gov (United States)

    Rezaie-balf, Mohammad; Naganna, Sujay Raghavendra; Ghaemi, Alireza; Deka, Paresh Chandra

    2017-10-01

    In this study, two different machine learning models, Multivariate Adaptive Regression Splines (MARS) and M5 Model Trees (MT) have been applied to simulate the groundwater level (GWL) fluctuations of three shallow open wells within diverse unconfined aquifers. The Wavelet coupled MARS and MT hybrid models were developed in an attempt to further increase the GWL forecast accuracy. The Discrete Wavelet Transform (DWT) which is particularly effective in dealing with non-stationary time-series data was employed to decompose the input time series into various sub-series components. Historical data of 10 years (August-1996 to July-2006) comprising monthly groundwater level, rainfall, and temperature were used to calibrate and validate the models. The models were calibrated and tested for one, three and six months ahead forecast horizons. The wavelet coupled MARS and MT models were compared with their simple counterpart using standard statistical performance evaluation measures such as Root Mean Square Error (RMSE), Normalized Nash-Sutcliffe Efficiency (NNSE) and Coefficient of Determination (R2) . The wavelet coupled MARS and MT models developed using multi-scale input data performed better compared to their simple counterpart and the forecast accuracy of W-MARS models were superior to that of W-MT models. Specifically, the DWT offered a better discrimination of non-linear and non-stationary trends that were present at various scales in the time series of the input variables thus crafting the W-MARS models to provide more accurate GWL forecasts.

  4. Learning robotic eye-arm-hand coordination from human demonstration: a coupled dynamical systems approach.

    Science.gov (United States)

    Lukic, Luka; Santos-Victor, José; Billard, Aude

    2014-04-01

    We investigate the role of obstacle avoidance in visually guided reaching and grasping movements. We report on a human study in which subjects performed prehensile motion with obstacle avoidance where the position of the obstacle was systematically varied across trials. These experiments suggest that reaching with obstacle avoidance is organized in a sequential manner, where the obstacle acts as an intermediary target. Furthermore, we demonstrate that the notion of workspace travelled by the hand is embedded explicitly in a forward planning scheme, which is actively involved in detecting obstacles on the way when performing reaching. We find that the gaze proactively coordinates the pattern of eye-arm motion during obstacle avoidance. This study provides also a quantitative assessment of the coupling between the eye-arm-hand motion. We show that the coupling follows regular phase dependencies and is unaltered during obstacle avoidance. These observations provide a basis for the design of a computational model. Our controller extends the coupled dynamical systems framework and provides fast and synchronous control of the eyes, the arm and the hand within a single and compact framework, mimicking similar control system found in humans. We validate our model for visuomotor control of a humanoid robot.

  5. Resolution Enhancement in Surface Plasmon Resonance Sensor Based on Waveguide Coupled Mode by Combining a Bimetallic Approach

    Directory of Open Access Journals (Sweden)

    Won Mok Kim

    2010-12-01

    Full Text Available In this study, we present and demonstrate a new route to a great enhancement in resolution of surface plasmon resonance sensors. Basically, our approach combines a waveguide coupled plasmonic mode and a kind of Au/Ag bimetallic enhancement concept. Theoretical modeling was carried out by solving Fresnel equations for the multilayer stack of prism/Ag inner-metal layer/dielectric waveguide/Au outer-metal layer. The inner Ag layer couples incident light to a guided wave and makes more fields effectively concentrated on the outer Au surface. A substantial enhancement in resolution was experimentally verified for the model stack using a ZnS-SiO2 waveguide layer.

  6. Analysis of the non-minimally coupled scalar field in the Palatini formalism by the Noether symmetry approach

    CERN Document Server

    de Souza, Rudinei C; Kremer, Gilberto M

    2013-01-01

    We analyse a scalar field non-minimally coupled to gravity in the context of a Universe described by the flat Friedmann-Robertson-Walker (F-R-W) metric. The adopted model comprises a Universe filled by the scalar field and standard matter (dark and baryonic). The corresponding field equations are obtained through the Palatini formalism. From the action of the model in the flat F-R-W space-time, a point-like Lagrangian of first order is obtained and the Noether symmetry approach is applied to restrict the forms of the a priori undefined coupling and potential of the scalar field. We show that the massive scalar field is associated with a Noether symmetry of the model. Analytical cosmological solutions for this case are found and their respective importance for the description of the dark energy are discussed.

  7. Effective stress in unsaturated soils: A thermodynamic approach based on the interfacial energy and hydromechanical coupling

    NARCIS (Netherlands)

    Nikooee, E.; Habibagahi, G.; Hassanizadeh, S.M.; Ghahramani, A.

    2012-01-01

    In recent years, the effective stress approach has received much attention in the constitutive modeling of unsaturated soils. In this approach, the effective stress parameter is very important. This parameter needs a correct definition and has to be determined properly. In this paper, a thermodynami

  8. A Fully-Coupled Approach for Modelling Plastic Deformation and Liquid Lubrication in Metal Forming

    DEFF Research Database (Denmark)

    Üstünyagiz, Esmeray; Christiansen, Peter; Nielsen, Chris V.;

    2016-01-01

    This paper presents a new approach for combined modelling of plastic deformation andliquid lubrication in the contact interfaces between material and tooling in metal forming includingsituations where the lubricant is functioning as a pressure carrier. The approach is an alternative toconventiona...... and numerical fundamentals of the proposedapproach and includes selected examples in order to illustrate its advantages and limitations....

  9. Effective stress in unsaturated soils: A thermodynamic approach based on the interfacial energy and hydromechanical coupling

    NARCIS (Netherlands)

    Nikooee, E.; Habibagahi, G.; Hassanizadeh, S.M.; Ghahramani, A.

    2012-01-01

    In recent years, the effective stress approach has received much attention in the constitutive modeling of unsaturated soils. In this approach, the effective stress parameter is very important. This parameter needs a correct definition and has to be determined properly. In this paper, a

  10. Field theoretical approach to the paramagnetic-ferrimagnetic transition in strongly coupled paramagnetic systems

    Energy Technology Data Exchange (ETDEWEB)

    Chahid, M.; Benhamou, M. E-mail: benhamou.mabrouk@caramail.com

    2000-04-01

    The aim of this paper is the investigation of the critical properties of two strongly coupled paramagnetic sublattices exhibiting a paramagnetic-ferrimagnetic transition, at some critical temperature T{sub c} greater than the room temperature. In order to take into account the strong fluctuations of the magnetization near the critical point, use is made of the renormalization-group (RG) techniques applied to an elaborated field model describing such a transition, which is of Landau-Ginzburg-Wilson type. The associated free energy or action is a functional of two kinds of order parameters (local magnetizations), which are scalar fields phi (cursive,open) Greek and {psi} relative to these sublattices. It involves quadratic and quartic terms in both fields, and a lowest-order coupling C{sub o}phi (cursive,open) Greek{psi}, where C{sub o}>0 stands for the coupling constant measuring the interaction between the two sublattices. We first show that the associated field theory is renormalizable at any order of the perturbation series in the coupling constants, up to a critical dimension d{sub c}=4, and that, the corresponding counterterms have the same form as those relative to the usual phi (cursive,open) Greek{sup 4}-theory (C{sub o}=0). The existence of the renormalization theory enables us to write the RG-equations satisfied by the correlation functions. We solve these using the standard characteristics method, to get all critical properties of the system under investigation. We first determine the exact shape of the critical line in the (T,C)-plane, along which the system undergoes a phase transition. Second, we determine the scaling laws of the correlation functions, with respect to relevant parameters of the problem, namely, the wave vector q, the (renormalized) coupling C and the temperature shift T-T{sub c}. We find that these scaling laws are characterized by critical exponents, which are the same as those relative to Ising-like magnetic systems.

  11. Approaches to the solution of coupled multiexponential transient-state rate kinetic equations: A critical review.

    Science.gov (United States)

    Fisher, Harvey F

    2016-08-01

    The transient-state kinetic approach has failed to reach its full potential despite its advantage over the steady-state approach in its ability to observe mechanistic events directly and in real time. This failure has been due in part to the lack of any rigorously derived and readily applicable body of theory corresponding to that which currently characterizes the steady-state approach. In order to clarify the causes of this discrepancy and to suggest a route to its solution we examine the capabilities and limitations of the various forms of transient-state kinetic approaches to the mathematical resolution of enzymatic reaction mechanisms currently available. We document a lack of validity inherent in their basic assumptions and suggest the need for a potentially more rigorous analytic approach.

  12. Sequential coupling approach to the synthesis of nickel(II) complexes with N-aryl-2-amino phenolates.

    Science.gov (United States)

    Fuse, Shinichiro; Tago, Hiroaki; Maitani, Masato M; Wada, Yuji; Takahashi, Takashi

    2012-10-01

    A sequential multicomponent coupling approach is a powerful method for the construction of combinatorial libraries because structurally complex and diverse molecules can be synthesized from simple materials in short steps. In this paper, an efficient synthesis of nickel(II) complexes with N-aryl-2-amino phenols via a sequential three-step coupling approach is described, for potential use in nonlinear optical materials, bioinspired catalytic systems, and near-infrared absorbing filters. Seventeen N-aryl-2-amino phenolates were successfully synthesized in high yields based on the coupling of 3,5-di-tert-butylbenzene-1,2-diol with a pivotal aromatic scaffold, 4-bromo-2-iodo-aniline, followed by sequential Suzuki-Miyaura coupling with aryl boronates. A total of 16 analytically pure nickel(II) complexes with N-aryl-2-amino phenolates were obtained from 17 complexation trials. The procedure allowed us to assemble 4 components in high yields without protection, deprotection, oxidation or reduction steps. Various building blocks that included electron-donating, electron-withdrawing, and basic were used, and readily available, nontoxic and environmentally benign substrates and reagents were employed with no generation of toxic compounds. No strict anhydrous or degassed conditions were required. Absorption spectroscopic measurement of the synthesized nickel(II) complexes revealed that the ortho-substituent Ar(1) exerted more influence on the absorption wavelength of the complexes than the para-substituent Ar(2). On the other hand, both substituents Ar(1) and Ar(2) influenced the molar absorptivity values. These observations should be useful for the design of new and useful nickel(II) complexes as near-infrared chromophores.

  13. A new approach to calculating the memory kernel of the generalized quantum master equation for an arbitrary system-bath coupling

    Science.gov (United States)

    Shi, Qiang; Geva, Eitan

    2003-12-01

    The Nakajima-Zwanzig generalized quantum master equation provides a general, and formally exact, prescription for simulating the reduced dynamics of a quantum system coupled to a quantum bath. In this equation, the memory kernel accounts for the influence of the bath on the system's dynamics. The standard approach is based on using a perturbative treatment of the system-bath coupling for calculating this kernel, and is therefore restricted to systems weakly coupled to the bath. In this paper, we propose a new approach for calculating the memory kernel for an arbitrary system-bath coupling. The memory kernel is obtained by solving a set of two coupled integral equations that relate it to a new type of two-time system-dependent bath correlation functions. The feasibility of the method is demonstrated in the case of an asymetrical two-level system linearly coupled to a harmonic bath.

  14. Assessment of the ecotoxicological risk of combined sewer overflows for an aquatic system using a coupled "substance and bioassay" approach.

    Science.gov (United States)

    Gooré Bi, Eustache; Monette, Frederic; Gasperi, Johnny; Perrodin, Yves

    2015-03-01

    Very few tools are available for assessing the impact of combined sewer overflows (CSOs) on receiving aquatic environments. The main goal of the study was to assess the ecotoxicological risk of CSOs for a surface aquatic ecosystem using a coupled "substance and bioassay" approach. Wastewater samples from the city of Longueuil, Canada CSO were collected for various rainfall events during one summer season and analyzed for a large panel of substances (n = 116). Four bioassays were also conducted on representative organisms of surface aquatic systems (Pimephales promelas, Ceriodaphnia dubia, Daphnia magna, and Oncorhynchus mykiss). The analytical data did not reveal any ecotoxicological risk for St. Lawrence River organisms, mainly due to strong effluent dilution. However, the substance approach showed that, because of their contribution to the ecotoxicological hazard posed by the effluent, total phosphorus (Ptot), aluminum (Al), total residual chlorine, chromium (Cr), copper (Cu), pyrene, ammonia (N-NH4 (+)), lead (Pb), and zinc (Zn) require more targeted monitoring. While chronic ecotoxicity tests revealed a potential impact of CSO discharges on P. promelas and C. dubia, acute toxicity tests did not show any effect on D. magna or O. mykiss, thus underscoring the importance of chronic toxicity tests as part of efforts aimed at characterizing effluent toxicity. Ultimately, the study leads to the conclusion that the coupled "substance and bioassay" approach is a reliable and robust method for assessing the ecotoxicological risk associated with complex discharges such as CSOs.

  15. 2D-RNA-coupling numbers: a new computational chemistry approach to link secondary structure topology with biological function.

    Science.gov (United States)

    González-Díaz, Humberto; Agüero-Chapin, Guillermín; Varona, Javier; Molina, Reinaldo; Delogu, Giovanna; Santana, Lourdes; Uriarte, Eugenio; Podda, Gianni

    2007-04-30

    Methods for prediction of proteins, DNA, or RNA function and mapping it onto sequence often rely on bioinformatics alignment approach instead of chemical structure. Consequently, it is interesting to develop computational chemistry approaches based on molecular descriptors. In this sense, many researchers used sequence-coupling numbers and our group extended them to 2D proteins representations. However, no coupling numbers have been reported for 2D-RNA topology graphs, which are highly branched and contain useful information. Here, we use a computational chemistry scheme: (a) transforming sequences into RNA secondary structures, (b) defining and calculating new 2D-RNA-coupling numbers, (c) seek a structure-function model, and (d) map biological function onto the folded RNA. We studied as example 1-aminocyclopropane-1-carboxylic acid (ACC) oxidases known as ACO, which control fruit ripening having importance for biotechnology industry. First, we calculated tau(k)(2D-RNA) values to a set of 90-folded RNAs, including 28 transcripts of ACO and control sequences. Afterwards, we compared the classification performance of 10 different classifiers implemented in the software WEKA. In particular, the logistic equation ACO = 23.8 . tau(1)(2D-RNA) + 41.4 predicts ACOs with 98.9%, 98.0%, and 97.8% of accuracy in training, leave-one-out and 10-fold cross-validation, respectively. Afterwards, with this equation we predict ACO function to a sequence isolated in this work from Coffea arabica (GenBank accession DQ218452). The tau(1)(2D-RNA) also favorably compare with other descriptors. This equation allows us to map the codification of ACO activity on different mRNA topology features. The present computational-chemistry approach is general and could be extended to connect RNA secondary structure topology to other functions.

  16. Inductive coupling between overhead power lines and nearby metallic pipelines. A neural network approach

    Directory of Open Access Journals (Sweden)

    Levente Czumbil

    2015-12-01

    Full Text Available The current paper presents an artificial intelligence based technique applied in the investigation of electromagnetic interference problems between high voltage power lines (HVPL and nearby underground metallic pipelines (MP. An artificial neural network (NN solution has been implemented by the authors to evaluate the inductive coupling between HVPL and MP for different constructive geometries of an electromagnetic interference problem considering a multi-layer soil structure. Obtained results are compared to solutions provided by a finite element method (FEM based analysis and considered as reference. The advantage of the proposed method yields in a simplified computation model compared to FEM, and implicitly a lower computational time.

  17. An Explicit Approach Toward Modeling Thermo-Coupled Deformation Behaviors of SMPs

    Directory of Open Access Journals (Sweden)

    Hao Li

    2017-03-01

    Full Text Available A new elastoplastic J 2 -flow models with thermal effects is proposed toward simulating thermo-coupled finite deformation behaviors of shape memory polymers. In this new model, an elastic potential evolving with development of plastic flow is incorporated to characterize the stress-softening effect at unloading and, moreover, thermo-induced plastic flow is introduced to represent the strain recovery effect at heating. It is shown that any given test data for both effects may be accurately simulated by means of direct and explicit procedures. Numerical examples for model predictions compare well with test data in literature.

  18. Coupled channel approach to strangeness S = -2 baryon-bayron interactions in Lattice QCD

    CERN Document Server

    Sasaki, Kenji; Doi, Takumi; Hatsuda, Tetsuo; Ikeda, Yoichi; Inoue, Takashi; Ishii, Noriyoshi; Murano, Keiko

    2015-01-01

    The baryon-baryon interactions with strangeness S = -2 with the flavor SU(3) breaking are calculated for the first time by using the HAL QCD method extended to coupled channel system in lattice QCD. The potential matrices are extracted from the Nambu-Bethe-Salpeter wave functions obtained by the 2+1 flavor gauge configurations of CP-PACS/JLQCD Collaborations with a physical volume of 1.93 fm cubed and with m_pi/m_K = 0.96, 0.90, 0.86. The spatial structure and the quark mass dependence of the potential matrix in the baryon basis and in the SU(3) basis are investigated.

  19. Diastereo- and enantioselective three-component coupling approach to highly substituted pyrrolidines.

    Science.gov (United States)

    Chaulagain, Mani Raj; Felten, Albert E; Gilbert, Kevin; Aron, Zachary D

    2013-09-20

    The enantioselective synthesis of substituted pyrrolidines through a mild Lewis-acid catalyzed three-component coupling reaction between picolinaldehyde, amino acids, and activated olefins is reported. The reaction uses low catalyst loadings of commercially available chiral diamines and copper triflate proposed to self-assemble in conjunction with the chelating aldehydes, 4-substituted-2-picolinaldehydes or 4-methylthiazole-2-carboxaldehyde, to generate a catalyst complex. A model is provided to explain how this complex directs enantioselectivity. This work represents a significant advance in the ease, scope, and cost of producing highly substituted, enantioenriched pyrrolidines.

  20. Lattice Hamiltonian approach to the Schwinger model. Further results from the strong coupling expansion

    Energy Technology Data Exchange (ETDEWEB)

    Szyniszewski, Marcin [Lancaster Univ. (United Kingdom). Dept. of Physics; Manchester Univ. (United Kingdom). NoWNano DTC; Cichy, Krzysztof [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Poznan Univ. (Poland). Faculty of Physics; Kujawa-Cichy, Agnieszka [Frankfurt Univ., Frankfurt am Main (Germany). Inst. fuer Theortische Physik

    2014-10-15

    We employ exact diagonalization with strong coupling expansion to the massless and massive Schwinger model. New results are presented for the ground state energy and scalar mass gap in the massless model, which improve the precision to nearly 10{sup -9}%. We also investigate the chiral condensate and compare our calculations to previous results available in the literature. Oscillations of the chiral condensate which are present while increasing the expansion order are also studied and are shown to be directly linked to the presence of flux loops in the system.

  1. Self-consistent mode-coupling approach to one-dimensional heat transport.

    Science.gov (United States)

    Delfini, Luca; Lepri, Stefano; Livi, Roberto; Politi, Antonio

    2006-06-01

    In the present Rapid Communication we present an analytical and numerical solution of the self-consistent mode-coupling equations for the problem of heat conductivity in one-dimensional systems. Such a solution leads us to propose a different scenario to accommodate the known results obtained so far for this problem. More precisely, we conjecture that the universality class is determined by the leading order of the nonlinear interaction potential. Moreover, our analysis allows us to determine the memory kernel, whose expression puts on a more firm basis the previously conjectured connection between anomalous heat conductivity and anomalous diffusion.

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

    Science.gov (United States)

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

    1986-01-01

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

  3. Fusion and neutron transfer reactions with weakly bound nuclei within time-dependent and coupled channel approaches

    Science.gov (United States)

    Samarin, V. V.

    2016-05-01

    The time-dependent Schrödinger equation and the coupled channel approach based on the method of perturbed stationary two-center states are used to describe nucleon transfers and fusion in low-energy nuclear reactions. Results of the cross sections calculation for the formation of the 198Au and fusion in the 6He+197Au reaction and for the formation of the 65Zn in 6He+64Zn reaction agree satisfactorily with the experimental data near the barrier. The Feynman's continual integrals calculations for a few-body systems were used for the proposal of the new form of the shell model mean field for helium isotopes.

  4. An approach for the modeling of interface-body coupled nonlocal damage

    Directory of Open Access Journals (Sweden)

    J. Toti

    2010-04-01

    Full Text Available Fiber Reinforced Plastic (FRP can be used for strengthening concrete or masonry constructions. One of the main problem in the use of FRP is the possible detachment of the reinforcement from the support material. This paper deals with the modeling of the FRP-concrete or masonry damage interface, accounting for the coupling occurring between the degradation of the cohesive material and the FRP detachment. To this end, a damage model is considered for the quasi-brittle material. In order to prevent strain localization and strong mesh sensitivity of the solution, an integral-type of nonlocal model based on the weighted spatial averaging of a strain-like quantity is developed. Regarding the interface, the damage is governed by the relative displacement occurring at bond. A suitable interface model which accounts for the mode I, mode II and mixed mode of damage is developed. The coupling between the body damage and the interface damage is performed computing the body damage on the bond surface. Numerical examples are presented.

  5. Quantum Wronskian approach to six-point gluon scattering amplitudes at strong coupling

    CERN Document Server

    Hatsuda, Yasuyuki; Satoh, Yuji; Suzuki, Junji

    2014-01-01

    We study the six-point gluon scattering amplitudes in N=4 super Yang-Mills theory at strong coupling based on the twisted Z_4-symmetric integrable model. The lattice regularization allows us to derive the associated thermodynamic Bethe ansatz (TBA) equations as well as the functional relations among the Q-/T-/Y-functions. The quantum Wronskian relation for the Q-/T-functions plays an important role in determining a series of the expansion coefficients of the T-/Y-functions around the UV limit, including the dependence on the twist parameter. Studying the CFT limit of the TBA equations, we derive the leading analytic expansion of the remainder function for the general kinematics around the limit where the dual Wilson loops become regular-polygonal. We also compare the rescaled remainder functions at strong coupling with those at two, three and four loops, and find that they are close to each other along the trajectories parameterized by the scale parameter of the integrable model.

  6. A safety assessment approach using coupled NEAR3D and CHAN3D - Forsmark

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Longcheng; Moreno, Luis; Neretnieks, Ivars (Dept. of Chemical Engineering and Technology, Royal Inst. of Technology, Stockholm (Sweden)); Gylling, Bjoern (Swedish Nuclear Fuel and Waste Management Co., Stockholm (Sweden))

    2010-12-15

    Safety assessment calculations for the Forsmark site were performed using a new code, which couples the far-field code CHAN3D and the near-field code NEAR3D. In addition, the package has a Graphical User Interface (GUI) and a code that governs the simulations (Coupling). The simulations were performed for 90 different canister locations, which were randomly chosen. Deterministic data were used for tunnels, deposition holes, and shafts. The background fractures were stochastically generated in two HRD realizations. The F-ratio and the water travel time distributions were used to study the performance of the simulations. Near-field calculations were not performed for the Forsmark site using the new coded presented in the prevailing report. However, the obtained results in this study are compared with the results from the Task 2 model of the ConnectFlow report /Joyce et al. 2010/. Although the results cannot be compared directly, a reasonably good agreement is obtained for the F-ratio

  7. Signal-CF: a subsite-coupled and window-fusing approach for predicting signal peptides.

    Science.gov (United States)

    Chou, Kuo-Chen; Shen, Hong-Bin

    2007-06-01

    We have developed an automated method for predicting signal peptide sequences and their cleavage sites in eukaryotic and bacterial protein sequences. It is a 2-layer predictor: the 1st-layer prediction engine is to identify a query protein as secretory or non-secretory; if it is secretory, the process will be automatically continued with the 2nd-layer prediction engine to further identify the cleavage site of its signal peptide. The new predictor is called Signal-CF, where C stands for "coupling" and F for "fusion", meaning that Signal-CF is formed by incorporating the subsite coupling effects along a protein sequence and by fusing the results derived from many width-different scaled windows through a voting system. Signal-CF is featured by high success prediction rates with short computational time, and hence is particularly useful for the analysis of large-scale datasets. Signal-CF is freely available as a web-server at http://chou.med.harvard.edu/bioinf/Signal-CF/ or http://202.120.37.186/bioinf/Signal-CF/.

  8. Worldline approach for numerical computation of electromagnetic Casimir energies: Scalar field coupled to magnetodielectric media

    Science.gov (United States)

    Mackrory, Jonathan B.; Bhattacharya, Tanmoy; Steck, Daniel A.

    2016-10-01

    We present a worldline method for the calculation of Casimir energies for scalar fields coupled to magnetodielectric media. The scalar model we consider may be applied in arbitrary geometries, and it corresponds exactly to one polarization of the electromagnetic field in planar layered media. Starting from the field theory for electromagnetism, we work with the two decoupled polarizations in planar media and develop worldline path integrals, which represent the two polarizations separately, for computing both Casimir and Casimir-Polder potentials. We then show analytically that the path integrals for the transverse-electric polarization coupled to a dielectric medium converge to the proper solutions in certain special cases, including the Casimir-Polder potential of an atom near a planar interface, and the Casimir energy due to two planar interfaces. We also evaluate the path integrals numerically via Monte Carlo path-averaging for these cases, studying the convergence and performance of the resulting computational techniques. While these scalar methods are only exact in particular geometries, they may serve as an approximation for Casimir energies for the vector electromagnetic field in other geometries.

  9. Cooling Systems Design in Hot Stamping Tools by a Thermal-Fluid-Mechanical Coupled Approach

    Directory of Open Access Journals (Sweden)

    Tao Lin

    2014-06-01

    Full Text Available Hot stamping tools with cooling systems are the key facilities for hot stamping process of Ultrahigh strength steels (UHSS in automotive industry. Hot stamping tools have significant influence on the final microstructure and properties of the hot stamped parts. In serials production, the tools should be rapidly cooled by cooling water. Hence, design of hot stamping tools with cooling systems is important not only for workpieces of good quality but also for the tools with good cooling performance and long life. In this paper, a new multifield simulation method was proposed for the design of hot stamping tools with cooling system. The deformation of the tools was also analyzed by this method. Based on MpCCI (Mesh-based parallel Code Coupling Interface, thermal-fluid simulation and thermal-fluid-mechanical coupled simulation were performed. Subsequently, the geometrical parameters of the cooling system are investigated for the design. The results show that, both the distance between the ducts and the distance between the ducts and the tools loaded contour have significant influence on the quenching effect. And better quenching effect can be achieved with the shorter distance from the tool surface and with smaller distance between ducts. It is also shown that, thermal expansion is the main reason for deformation of the hot forming tools, which causes the distortion of the cooling ducts, and the stress concentration at corner of the ducts.

  10. Abelian color cycles: A new approach to strong coupling expansion and dual representations for non-abelian lattice gauge theory

    Science.gov (United States)

    Gattringer, Christof; Marchis, Carlotta

    2017-03-01

    We propose a new approach to strong coupling series and dual representations for non-abelian lattice gauge theories using the SU(2) case as an example. The Wilson gauge action is written as a sum over "abelian color cycles" (ACC) which correspond to loops in color space around plaquettes. The ACCs are complex numbers which can be commuted freely such that the strong coupling series and the dual representation can be obtained as in the abelian case. Using a suitable representation of the SU(2) gauge variables we integrate out all original gauge links and identify the constraints for the dual variables in the SU(2) case. We show that the construction can be generalized to the case of SU(2) gauge fields with staggered fermions. The result is a strong coupling series where all gauge integrals are known in closed form and we discuss its applicability for possible dual simulations. The abelian color cycle concept can be generalized to other non-abelian gauge groups such as SU(3).

  11. Vortical flows in strongly coupled Yukawa liquids under external forcing - A molecular dynamics approach

    Science.gov (United States)

    Ganesh, Rajaraman; Charan, Harish

    2016-07-01

    Understanding vortical flows under external forcing in two dimensional (2D) fluids is a fundamental paradigm for structure formation in driven, dissipative systems. Considering Yukawa liquid as a prototype for strongly correlated or strongly coupled plasmas characterized by coupling strength (Γ, the ratio of average potential to kinetic energy per particle) and screening parameter (κ, ratio of mean inter-particle distance to shielding length), we address two important problems: 1. Onset of Rayleigh Benard convection cell (RBCC) in 2D Yukawa liquids subject to gravity and external temperature gradient 2. Onset of von Karman vortices in 2D Yukawa liquid under external pressure head, using large scale, first principles molecular dynamics simulations. For typical values of (Γ,κ), existence of a critical external temperature difference is demonstrated, beyond which RBCC are seen to set in. Beyond this critical external temperature difference, the strength of the maximum convective flow velocity is shown to exhibit a new, hitherto unsuspected linear relationship with external temperature difference and with a slope independent of (Γ,κ). The time taken for the transients to settle down to a steady state RBCC τ_s, is found to be maximum close to the above said critical external temperature difference and is seen to reduce with increasing external temperature difference. For the range of values of (Γ, κ) considered here, τ_s ≃ 10 000-20 000;ω^{-1}_{pd}, where ω_{pd} is dust plasma frequency. As Γ is increased to very high values, due to strong coupling effects, RBC cells are seen to be in a transient state without attaining a steady state for as long as 100 000;ω^{-1}_{pd}, even for a very high external temperature difference. In the second part, we address the existence of universal relation between Strouhal (St) and Rayleigh (Ry) numbers for Yukawa liquid using first principles based classical molecular dynamics. The flow past an obstacle is seen to indeed

  12. Shearing fluid-filled granular media: A coupled discrete element - continuous approach

    Science.gov (United States)

    Goren, L.; Aharonov, E.; Sparks, D.; Toussaint, R.; Marder, E.

    2012-04-01

    Fluid-filled granular layers are abundant in the Earth's shallow crust as saturated soils and poorly consolidated hillslope material, and as fluid-filled fault gouge layers. When such grains-fluid systems are subjected to excitation by the passage of seismic waves, tectonic loading, or gravitational loading they exhibit a highly non-trivial dynamical behavior that may lead to instabilities in the form of soil liquefaction, debris flow mobilization, and earthquakes. In order to study the basic coupled mechanics of fluid-filled granular media and the dynamical processes that are responsible for the emergence of instabilities we develop a model that couples granular dynamics (DEM) algorithm with a continuous Eulerian grid-based solver. The two components of the model represent the two phases (grains and fluid) in two different scales. Each grain is represented by a single element in the granular dynamics component, where grains interact by elastic collisions and frictional sliding. The compressible pore fluid is represented on a coarser Darcy scale grid that is super-imposed over the grains layer. The pore space geometry set by the evolving granular packing is used to define smooth porosity and permeability fields, and the individual grain velocities are interpolated to define a smooth field of a solid-fraction velocity. The porosity, permeability, and solid velocity fields are used in the continuous fluid grid-based solver to find pore fluid velocity and pressure. Pore fluid pressure gradients are interpolated back from the fluid grid to individual grains, where they enter the grains force balance equation as seepage forces. Boundary conditions are specified separately for the two phases. For the pore fluid we test two end-member drainage conditions: completely drained system (with infinite boundary permeability) and completely undrained system (with zero boundary permeability). For the grains, two-dimensional time dependent stress and velocity conditions are

  13. A Fully-Coupled Approach for Modelling Plastic Deformation and Liquid Lubrication in Metal Forming

    DEFF Research Database (Denmark)

    Üstünyagiz, Esmeray; Christiansen, Peter; Nielsen, Chris Valentin

    2016-01-01

    This paper presents a new approach for combined modelling of plastic deformation andliquid lubrication in the contact interfaces between material and tooling in metal forming includingsituations where the lubricant is functioning as a pressure carrier. The approach is an alternative toconventional...... elements with fictitious small stiffness to physical modelling based on a fullycoupled procedure in which the lubricant flow and the plastic deformation of the metallic materialare solved simultaneously. The approach takes advantage of the intrinsic velocity-pressurecharacteristics of the finite element...... flow formulation which stands on the border line between fluidand solid mechanics and allows treating the lubricants as viscous incompressible (or nearlyincompressible) fluid and the metallic materials as non-Newtonian, high viscous, incompressiblefluids. The presentation is focused on the theoretical...

  14. A new optomechanical structural optimization approach: coupling FEA and raytracing sensitivity matrices

    Science.gov (United States)

    Riva, M.

    2012-09-01

    The design of astronomical instrument is growing in dimension and complexity following ELT class telescopes. The availability of new structural material like composite ones is asking for more robust and reliable designing numerical tools. This paper wants to show a new opto-mechanical optimization approach developed starting from a previously developed integrated design framework. The Idea is to reduce number of iteration in a multi- variable structural optimization taking advantage of the embedded sensitivity routines that are available both in FEA software and in raytracing ones. This approach provide reduced iteration number mainly in case of high number of structural variable parameters.

  15. Exploiting neurovascular coupling: a Bayesian sequential Monte Carlo approach applied to simulated EEG fNIRS data

    Science.gov (United States)

    Croce, Pierpaolo; Zappasodi, Filippo; Merla, Arcangelo; Chiarelli, Antonio Maria

    2017-08-01

    Objective. Electrical and hemodynamic brain activity are linked through the neurovascular coupling process and they can be simultaneously measured through integration of electroencephalography (EEG) and functional near-infrared spectroscopy (fNIRS). Thanks to the lack of electro-optical interference, the two procedures can be easily combined and, whereas EEG provides electrophysiological information, fNIRS can provide measurements of two hemodynamic variables, such as oxygenated and deoxygenated hemoglobin. A Bayesian sequential Monte Carlo approach (particle filter, PF) was applied to simulated recordings of electrical and neurovascular mediated hemodynamic activity, and the advantages of a unified framework were shown. Approach. Multiple neural activities and hemodynamic responses were simulated in the primary motor cortex of a subject brain. EEG and fNIRS recordings were obtained by means of forward models of volume conduction and light propagation through the head. A state space model of combined EEG and fNIRS data was built and its dynamic evolution was estimated through a Bayesian sequential Monte Carlo approach (PF). Main results. We showed the feasibility of the procedure and the improvements in both electrical and hemodynamic brain activity reconstruction when using the PF on combined EEG and fNIRS measurements. Significance. The investigated procedure allows one to combine the information provided by the two methodologies, and, by taking advantage of a physical model of the coupling between electrical and hemodynamic response, to obtain a better estimate of brain activity evolution. Despite the high computational demand, application of such an approach to in vivo recordings could fully exploit the advantages of this combined brain imaging technology.

  16. Empirical approaches to more accurately predict benthic-pelagic coupling in biogeochemical ocean models

    Science.gov (United States)

    Dale, Andy; Stolpovsky, Konstantin; Wallmann, Klaus

    2016-04-01

    The recycling and burial of biogenic material in the sea floor plays a key role in the regulation of ocean chemistry. Proper consideration of these processes in ocean biogeochemical models is becoming increasingly recognized as an important step in model validation and prediction. However, the rate of organic matter remineralization in sediments and the benthic flux of redox-sensitive elements are difficult to predict a priori. In this communication, examples of empirical benthic flux models that can be coupled to earth system models to predict sediment-water exchange in the open ocean are presented. Large uncertainties hindering further progress in this field include knowledge of the reactivity of organic carbon reaching the sediment, the importance of episodic variability in bottom water chemistry and particle rain rates (for both the deep-sea and margins) and the role of benthic fauna. How do we meet the challenge?

  17. Dissipative heating of elastomers: a new modelling approach based on finite and coupled thermomechanics

    Science.gov (United States)

    Johlitz, Michael; Dippel, Benedikt; Lion, Alexander

    2016-07-01

    Especially in the automotive industries, elastomers take an important role. They are used in different types of bearings, where they inhibit vibration propagation and thereby significantly enhance driving performance and comfort. That is why several models have already been developed to simulate the material's mechanical response to stresses and strains. In many cases, these models are developed under isothermal conditions. Others include the temperature-dependent mechanical behaviour to represent lower stiffness's for higher temperatures. In this contribution it is shown by some exemplary experiments that viscoelastic material heats up under dynamic deformations. Hence, the material's properties change due to the influence of the temperature without changing the surrounding conditions. With some of these experiments, it is shown that a fully coupled material model is necessary to predict the behaviour of bearings under dynamic loads. The focus of this contribution lies on the modelling of the thermoviscoelastic behaviour of elastomers. In a first step, a twofold multiplicative split of the deformation gradient is performed to be able to describe both mechanical and thermal deformations. This concept introduces different configurations. The stress tensors existing on these configurations are used to formulate the stress power in the first law of thermodynamics which allows to simulate the material's self-heating. To formulate the temperature dependency of the mechanical behaviour, the non-equilibrium part of the Helmholtz free energy function is formulated as a function of the temperature and the deformation history. With the introduced model, some FE calculations are carried out to show the model's capability to represent the thermoviscoelastic behaviour including the coupling in both directions.

  18. Triple Band Parasitic Array Antenna for C-X-Ku-Band Application Using Out-of-Phase Coupling Approach

    Directory of Open Access Journals (Sweden)

    Anubhuti Khare

    2014-01-01

    Full Text Available Triple band parasitic array antenna for C-X-Ku-band application is presented. The proposed antenna is designed using the concept of parasitic array and out-of-phase coupling approach. The objects of research are to optimize total inductance of geometry by using out-of-phase inductance approach. The out of phase inductance of geometry consists of using two U-patches novel director on the left side of geometry, appropriate dimension of ground plan, and gap coupling between parasitic and active patches. The dimension of the ground plan geometry is 0.5λ mil × 0.5154λ mil. The usable impedance bandwidth of design antenna is “5.8 GHz to 18 GHz” (102% impedance bandwidth and gain enhancement is up to 11.8 dBi. The proposed antenna can be used for X-Ku band and C-band applications. Both simulated and measured results are presented, which are in good agreement. The proposed antenna was fabricated with a thin copper layer printed on a thin lossy FR4 substrate for low-cost production.

  19. A comparison between different fractal grid generation methods coupled with lattice Boltzmann approach

    Science.gov (United States)

    Chiappini, D.; Donno, A.

    2016-06-01

    In this paper we present a comparison of three different grids generated with a fractal method and used for fluid dynamic simulations through a kinetic approach. We start from the theoretical element definition and we introduce some optimizations in order to fulfil requirements. The study is performed with analysing results both in terms of friction factor at different Reynolds regimes and streamlines paths.

  20. Approach to solution of coupled heat transfer problem on the surface of hypersonic vehicle of arbitrary shape

    Science.gov (United States)

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

    2016-11-01

    In this paper, an approach to solve conjugate heat- and mass-transfer problems is considered to be applied to hypersonic vehicle surface of arbitrary shape. The approach under developing should satisfy the following demands. (i) The surface of the body of interest may have arbitrary geometrical shape. (ii) The shape of the body can change during calculation. (iii) The flight characteristics may vary in a wide range, specifically flight altitude, free-stream Mach number, angle-of-attack, etc. (iv) The approach should be realized with using the high-performance-computing (HPC) technologies. The approach is based on coupled solution of 3D unsteady hypersonic flow equations and 3D unsteady heat conductance problem for the thick wall. Iterative process is applied to account for ablation of wall material and, consequently, mass injection from the surface and changes in the surface shape. While iterations, unstructured computational grids both in the flow region and within the wall interior are adapted to the current geometry and flow conditions. The flow computations are done on HPC platform and are most time-consuming part of the whole problem, while heat conductance problem can be solved on many kinds of computers.

  1. Exploring Early Angiosperm Fire Feedbacks using Coupled Experiments and Modelling Approaches to Estimate Cretaceous Palaeofire Behaviour

    Science.gov (United States)

    Belcher, Claire; Hudpsith, Victoria

    2016-04-01

    Using the fossil record we are typically limited to exploring linkages between palaeoecological changes and palaeofire activity by assessing the abundance of charcoals preserved in sediments. However, it is the behaviour of fires that primarily governs their ecological effects. Therefore, the ability to estimate variations in aspects of palaeofire behaviour such as palaeofire intensity and rate of spread would be of key benefit toward understanding the coupled evolutionary history of ecosystems and fire. The Cretaceous Period saw major diversification in land plants. Previously, conifers (gymnosperms) and ferns (pteridophytes) dominated Earth's ecosystems until flowering plants (angiosperms) appear in the fossil record of the Early Cretaceous (~135Ma). We have created surface fire behaviour estimates for a variety of angiosperm invasion scenarios and explored the influence of Cretaceous superambient atmospheric oxygen levels on the fire behaviour occurring in these new Cretaceous ecosystems. These estimates are then used to explore the hypothesis that the early spread of the angiosperms was promoted by the novel fire regimes that they created. In order to achieve this we tested the flammability of Mesozoic analogue fuel types in controlled laboratory experiments using an iCone calorimeter, which measured the ignitability as well as the effective heat of combustion of the fuels. We then used the BehavePlus fire behaviour modelling system to scale up our laboratory results to the ecosystem scale. Our results suggest that fire-angiosperm feedbacks may have occurred in two phases: The first phase being a result of weedy angiosperms providing an additional easily ignitable fuel that enhanced both the seasonality and frequency of surface fires. In the second phase, the addition of shrubby understory fuels likely expanded the number of ecosystems experiencing more intense surface fires, resulting in enhanced mortality and suppressed post-fire recruitment of gymnosperms

  2. Ionization cross section for a strongly coupled partially ionized hydrogen plasma: variable phase approach

    Energy Technology Data Exchange (ETDEWEB)

    Baimbetov, F B; Kudyshev, Z A [Department of Physics, Al-Farabi Kazakh National University, 050012 Almaty (Kazakhstan)], E-mail: Fazylhan.Baimbetov@kaznu.kz, E-mail: Z.Kudyshev@mail.ru

    2009-05-29

    In the present work an electron impact ionization cross section is considered. The electron impact ionization cross section is calculated with the help of a variable phase approach to potential scattering. The Calogero equation is numerically solved, based on a pseudopotential model of interaction between partially ionized plasma particles, which accounts for correlation effects. As a result, scattering phase shifts are obtained. On the basis of the scattering phase shifts, the ionization cross section is calculated.

  3. Are the equatorial electrojet and the Sq coupled systems? Transfer entropy approach

    Science.gov (United States)

    Vichare, Geeta; Bhaskar, Ankush; Ramesh, Durbha Sai

    2016-05-01

    Whether equatorial electrojet (EEJ) and solar quiet (Sq) are independent systems or not is a long standing question. Techniques such as correlation analysis, interpretation of the westward currents observed between EEJ and Sq focus, along with the simulation studies have been used to address this question, hitherto. In this article, we revisit this problem using a method based on transfer entropy that examines the relationship between day-to-day variability in EEJ and Sq during low solar activity period (year 2007-08). Magnetic field variations in the horizontal component from the geomagnetic observatory, Tirunelveli (TIR) from the Indian region are used as a proxy for EEJ currents. To represent variations of Sq current system, two stations outside the EEJ belt, Nagpur (NGP) and Jaipur (JAI) are analyzed. Our analyses clearly demonstrate that significant information is exchanged between EEJ and Sq variations, and hence they are in a cross-talk with each other, indicating EEJ and Sq are coupled systems. Variations of time scales less than 2 h appear at the equatorial station before Sq stations. Similar analyses carried out for the African sector also validate the above results.

  4. Dynamical System Approach for Edge Detection Using Coupled FitzHugh-Nagumo Neurons.

    Science.gov (United States)

    Li, Shaobai; Dasmahapatra, Srinandan; Maharatna, Koushik

    2015-12-01

    The prospect of emulating the impressive computational capabilities of biological systems has led to considerable interest in the design of analog circuits that are potentially implementable in very large scale integration CMOS technology and are guided by biologically motivated models. For example, simple image processing tasks, such as the detection of edges in binary and grayscale images, have been performed by networks of FitzHugh-Nagumo-type neurons using the reaction-diffusion models. However, in these studies, the one-to-one mapping of image pixels to component neurons makes the size of the network a critical factor in any such implementation. In this paper, we develop a simplified version of the employed reaction-diffusion model in three steps. In the first step, we perform a detailed study to locate this threshold using continuous Lyapunov exponents from dynamical system theory. Furthermore, we render the diffusion in the system to be anisotropic, with the degree of anisotropy being set by the gradients of grayscale values in each image. The final step involves a simplification of the model that is achieved by eliminating the terms that couple the membrane potentials of adjacent neurons. We apply our technique to detect edges in data sets of artificially generated and real images, and we demonstrate that the performance is as good if not better than that of the previous methods without increasing the size of the network.

  5. Anomalous triple gauge couplings in the effective field theory approach at the LHC

    Science.gov (United States)

    Falkowski, Adam; González-Alonso, Martín; Greljo, Admir; Marzocca, David; Son, Minho

    2017-02-01

    We discuss how to perform consistent extractions of anomalous triple gauge couplings (aTGC) from electroweak boson pair production at the LHC in the Standard Model Effective Field Theory (SMEFT). After recasting recent ATLAS and CMS searches in pp → W Z( W W ) → ℓ'νℓ+ℓ-(νℓ) channels, we find that: (a) working consistently at order Λ-2 in the SMEFT expansion the existing aTGC bounds from Higgs and LEP-2 data are not improved, (b) the strong limits quoted by the experimental collaborations are due to the partial Λ-4 corrections (dimension-6 squared contributions). Using helicity selection rule arguments we are able to explain the suppression in some of the interference terms, and discuss conditions on New Physics (NP) models that can benefit from such LHC analyses. Furthermore, standard analyses assume implicitly a quite large NP scale, an assumption that can be relaxed by imposing cuts on the underlying scale of the process ( √{widehat{s}} ). In practice, we find almost no correlation between √{widehat{s}} and the experimentally accessible quantities, which complicates the SMEFT interpretation. Nevertheless, we provide a method to set (conservative) aTGC bounds in this situation, and recast the present searches accordingly. Finally, we introduce a simple NP model for aTGC to compare the bounds obtained directly in the model with those from the SMEFT analysis.

  6. Computational modeling of chemo-bio-mechanical coupling: a systems-biology approach toward wound healing.

    Science.gov (United States)

    Buganza Tepole, A; Kuhl, E

    2016-01-01

    Wound healing is a synchronized cascade of chemical, biological, and mechanical phenomena, which act in concert to restore the damaged tissue. An imbalance between these events can induce painful scarring. Despite intense efforts to decipher the mechanisms of wound healing, the role of mechanics remains poorly understood. Here, we establish a computational systems biology model to identify the chemical, biological, and mechanical mechanisms of scar formation. First, we introduce the generic problem of coupled chemo-bio-mechanics. Then, we introduce the model problem of wound healing in terms of a particular chemical signal, inflammation, a particular biological cell type, fibroblasts, and a particular mechanical model, isotropic hyperelasticity. We explore the cross-talk between chemical, biological, and mechanical signals and show that all three fields have a significant impact on scar formation. Our model is the first step toward rigorous multiscale, multifield modeling in wound healing. Our formulation has the potential to improve effective wound management and optimize treatment on an individualized patient-specific basis.

  7. Understanding the acoustics of Papal Basilicas in Rome by means of a coupled-volumes approach

    Science.gov (United States)

    Martellotta, Francesco

    2016-11-01

    The paper investigates the acoustics of the four World-famous Papal Basilicas in Rome, namely Saint Peter's, St. John Lateran's, St. Paul's outside the Walls, and Saint Mary's Major. They are characterized by different dimensions, materials, and architectural features, as well as by a certain number of similarities. In addition, their complexity determines significant variation in their acoustics depending on the relative position of source and receivers. A detailed set of acoustic measurements was carried out in each church, using both spatial (B-format) and binaural microphones, and determining the standard ISO 3382 descriptors. The results are analyzed in relation to the architectural features, pointing out the differences observed in terms of listening experience. Finally, in order to explain some of the results found in energy-based parameters, the churches were analyzed as a system of acoustically coupled volumes. The latter explained most of the anomalies observed in the distribution of acoustic parameters, while showing at the same time that secondary spaces (aisles, chapels) play a different role depending on the amount of sound absorption located in the main nave.

  8. A Novel Approach Utilizing pnetCDF applying to the WRF-CMAQ two-way coupled model

    Science.gov (United States)

    Wong, David; Yang, Cheng-en; Mathur, Rohit; Pleim, Jonathan; Fu, Joshua; Wong, Kwai; Gao, Yang

    2014-05-01

    I/O is part of a scientific model and it takes up a significant portion of the simulation. There is no exception for the newly developed WRF-CMAQ two-way coupled model at US EPA. This two-way coupled meteorology and air quality model is composed of the Weather Research and Forecasting (WRF) model and the Community Multiscale Air Quality (CMAQ) model. We are using this two-way model to evaluate how accurate it simulates the effects of aerosol loading on radiative forcing between 1990 and 2010 when there were substantial aerosol emissions such as SO2 and NOx, reduction in North America and Europe. The I/O scheme in the current model does not make use of any parallel file system or parallel I/O approach. In addition the I/O takes about 15% - 28% of the entire simulation. Our novel approach not only utilizes pnetCDF parallel I/O technique but goes one step further to aggregate the data locally, i.e. along column dimension or row dimension in the spatial domain. This approach not only reduces the I/O traffic contention but also aggregated data enhances the I/O efficiency. In terms of I/O time, we have shown this method is about 6 to 10 times faster than the current existing I/O scheme in the model and about 20% - 3 times faster than strict application of pnetCDF. We are currently running the model on a Cray XE6 machine and finding ways to reduce the overall simulation time is crucial to the success to achieve our objective.

  9. A coupled atmosphere-ocean-wave modeling approach for a Tropical Like Cyclone in the Mediterranean Sea

    Science.gov (United States)

    Ricchi, Antonio; Miglietta, M. Marcello; Barbariol, Francesco; Benetazzo, Alvise; Bonaldo, Davide; Falcieri, Francesco; Russo, Aniello; Sclavo, Mauro; Carniel, Sandro

    2016-04-01

    In November 6-8, 2011, in the Balearic islands an extra-tropical depression developed into a Tropical-Like Cyclone (TLC) characterized by a deep-warm core, leading to a mean sea level pressure minimum of about 991 hPa, 10 m wind speeds higher than 28 m/s around the eye, and very intense rainfall, especially in the Gulf of Lion. To explore in detail the effect of the sea surface temperature on the Medicane evolution, we employed the coupled modeling system COAWST, which consists of the ROMS model for the hydrodynamic part, the WRF model for the meteorological part, and the SWAN for the surface wave modeling. All model run over 5 km domain (same domain for ROMS and SWAN). COAWST was used with different configurations: in Stand Alone (SA) mode (that is, with only the atmospheric part), in atmosphere-ocean coupled mode (AO), and in a fully coupled version including also surface waves (AOW). Several sensitivity simulations performed with the SA approach were undertaken to simulate the TLC evolution. Especially in the later stage of the lifetime, when the cyclone was weaker, the predictability appears limited. Sensitivity simulations have considered the effect of the cumulus scheme (using an explicit scheme the Medicane does not develop and remains an extra-tropical depression) and the PBL scheme (using MYJ or MYNN resulting "Medicane" are extremely similar, although the roughness appears rather different among the two experiments). Comparing the three runs, the effects of different simulations on the Medicane tracks are significant only in the later stage of the cyclone lifetime. In the overall modeled basin, wind intensity is higher in the SA case w.r.t. both coupled runs. When compared to case AO, winds are about 1 m/s larger, even though the spatial distribution is very similar (possibly because of the lower SST produced by case AO). Case AOW produces less intense winds then SA and AO case in the areas where the wave is most developed (differences are about 2-4 m

  10. Investigating redox processes under diffusive and advective flow conditions using a coupled omics and synchrotron approach

    Science.gov (United States)

    Kemner, K. M.; Boyanov, M.; Flynn, T. M.; O'Loughlin, E. J.; Antonopoulos, D. A.; Kelly, S.; Skinner, K.; Mishra, B.; Brooks, S. C.; Watson, D. B.; Wu, W. M.

    2015-12-01

    FeIII- and SO42--reducing microorganisms and the mineral phases they produce have profound implications for many processes in aquatic and terrestrial systems. In addition, many of these microbially-catalysed geochemical transformations are highly dependent upon introduction of reactants via advective and diffusive hydrological transport. We have characterized microbial communities from a set of static microcosms to test the effect of ethanol diffusion and sulfate concentration on UVI-contaminated sediment. The spatial distribution, valence states, and speciation of both U and Fe were monitored in situ throughout the experiment by synchrotron x-ray absorption spectroscopy, in parallel with solution measurements of pH and the concentrations of sulfate, ethanol, and organic acids. After reaction initiation, a ~1-cm thick layer of sediment near the sediment-water (S-W) interface became visibly dark. Fe XANES spectra of the layer were consistent with the formation of FeS. Over the 4 year duration of the experiment, U LIII-edge XANES indicated reduction of U, first in the dark layer and then throughout the sediment. Next, the microcosms were disassembled and samples were taken from the overlying water and different sediment regions. We extracted DNA and characterized the microbial community by sequencing 16S rRNA gene amplicons with the Illumina MiSeq platform and found that the community evolved from its originally homogeneous composition, becoming significantly spatially heterogeneous. We have also developed an x-ray accessible column to probe elemental transformations as they occur along the flow path in a porous medium with the purpose of refining reactive transport models (RTMs) that describe coupled physical and biogeochemical processes in environmental systems. The elemental distribution dynamics and the RTMs of the redox driven processes within them will be presented.

  11. A discontinuous finite element approach to cracking in coupled poro-elastic fluid flow models

    Science.gov (United States)

    Wilson, C. R.; Spiegelman, M. W.; Evans, O.; Ulven, O. I.; Sun, W.

    2016-12-01

    Reaction-driven cracking is a coupled process whereby fluid-induced reactions drive large volume changes in the host rock which produce stresses leading to crack propagation and failure. This in turn generates new surface area and fluid-flow pathways for subsequent reaction in a potentially self-sustaining system. This mechanism has has been proposed for the pervasive serpentinization and carbonation of peridotite, as well as applications to mineral carbon sequestration and hydrocarbon extraction. The key computational issue in this problem is implementing algorithms that adequately model the formation of discrete fractures. Here we present models using a discontinuous finite element method for modeling fracture formation (Radovitsky et al., 2011). Cracks are introduced along facets of the mesh by the relaxation of penalty parameters once a failure criterion is met. It is fully described in the weak form of the equations, requiring no modification of the underlying mesh structure and allowing fluid properties to be easily adjusted along cracked facets. To develop and test the method, we start by implementing the algorithm for the simplified Biot equations for poro-elasticity using the finite element model assembler TerraFERMA. We consider hydro-fracking around a borehole (Grassl et al., 2015), where elevated fluid pressure in the poro-elastic solid causes it to fail radially in tension. We investigate the effects of varying the Biot coefficient and adjusting the fluid transport properties in the vicinity of the crack and compare our results to related dual-graph models (Ulven & Sun, submitted). We discuss issues arising from this method, including the formation of null spaces and appropriate preconditioning and solution strategies. Initial results suggest that this method provides a promising way to incorporate cracking into our reactive fluid flow models and future work aims to integrate the mechanical and chemical aspects of this process.

  12. Mutual coupling of hydrologic and hydrodynamic models - a viable approach for improved large-scale inundation estimates?

    Science.gov (United States)

    Hoch, Jannis; Winsemius, Hessel; van Beek, Ludovicus; Haag, Arjen; Bierkens, Marc

    2016-04-01

    Due to their increasing occurrence rate and associated economic costs, fluvial floods are large-scale and cross-border phenomena that need to be well understood. Sound information about temporal and spatial variations of flood hazard is essential for adequate flood risk management and climate change adaption measures. While progress has been made in assessments of flood hazard and risk on the global scale, studies to date have made compromises between spatial resolution on the one hand and local detail that influences their temporal characteristics (rate of rise, duration) on the other. Moreover, global models cannot realistically model flood wave propagation due to a lack of detail in channel and floodplain geometry, and the representation of hydrologic processes influencing the surface water balance such as open water evaporation from inundated water and re-infiltration of water in river banks. To overcome these restrictions and to obtain a better understanding of flood propagation including its spatio-temporal variations at the large scale, yet at a sufficiently high resolution, the present study aims to develop a large-scale modeling tool by coupling the global hydrologic model PCR-GLOBWB and the recently developed hydrodynamic model DELFT3D-FM. The first computes surface water volumes which are routed by the latter, solving the full Saint-Venant equations. With DELFT3D FM being capable of representing the model domain as a flexible mesh, model accuracy is only improved at relevant locations (river and adjacent floodplain) and the computation time is not unnecessarily increased. This efficiency is very advantageous for large-scale modelling approaches. The model domain is thereby schematized by 2D floodplains, being derived from global data sets (HydroSHEDS and G3WBM, respectively). Since a previous study with 1way-coupling showed good model performance (J.M. Hoch et al., in prep.), this approach was extended to 2way-coupling to fully represent evaporation

  13. Path integral approach to the Wigner representation of canonical density operators for discrete systems coupled to harmonic baths

    CERN Document Server

    Montoya-Castillo, Andrés

    2016-01-01

    We derive a semi-analytical form for the Wigner transform for the canonical density operator of a discrete system coupled to a harmonic bath based on the path integral expansion of the Boltzmann factor. The introduction of this simple and controllable approach allows for the exact rendering of the canonical distribution and permits systematic convergence of static properties with respect to the number of path integral steps. In additions, the expressions derived here provide an exact and facile interface with quasi- and semi-classical dynamical methods, which enables the direct calculation of equilibrium time correlation functions within a wide array of approaches. We demonstrate that the present method represents a practical path for the calculation of thermodynamic data for the spin-boson and related systems. We illustrate the power of the present approach by detailing the improvement of the quality of Ehrenfest theory for the correlation function $\\mathcal{C}_{zz}(t) = \\mathrm{Re}\\langle \\sigma_z(0)\\sigma_...

  14. Path integral approach to the Wigner representation of canonical density operators for discrete systems coupled to harmonic baths

    Science.gov (United States)

    Montoya-Castillo, Andrés; Reichman, David R.

    2017-01-01

    We derive a semi-analytical form for the Wigner transform for the canonical density operator of a discrete system coupled to a harmonic bath based on the path integral expansion of the Boltzmann factor. The introduction of this simple and controllable approach allows for the exact rendering of the canonical distribution and permits systematic convergence of static properties with respect to the number of path integral steps. In addition, the expressions derived here provide an exact and facile interface with quasi- and semi-classical dynamical methods, which enables the direct calculation of equilibrium time correlation functions within a wide array of approaches. We demonstrate that the present method represents a practical path for the calculation of thermodynamic data for the spin-boson and related systems. We illustrate the power of the present approach by detailing the improvement of the quality of Ehrenfest theory for the correlation function Cz z(t ) =Re ⟨σz(0 ) σz(t ) ⟩ for the spin-boson model with systematic convergence to the exact sampling function. Importantly, the numerically exact nature of the scheme presented here and its compatibility with semiclassical methods allows for the systematic testing of commonly used approximations for the Wigner-transformed canonical density.

  15. An ENSO prediction approach based on ocean conditions and ocean-atmosphere coupling

    Science.gov (United States)

    Tseng, Yu-heng; Hu, Zeng-Zhen; Ding, Ruiqiang; Chen, Han-ching

    2016-05-01

    A simple statistical model for the El Niño-Southern Oscillation (ENSO) prediction is derived based on the evolution of the ocean heat condition and the oceanic Kelvin wave propagation associated with westerly wind events (WWEs) and easterly wind surges (EWSs) in the tropical Pacific. The multivariate linear regression model solely relies on the pentad thermocline depth anomaly evolution in 25 days along with the zonal surface wind modulation. It successfully hindcasts all ENSOs except for the 2000/01 La Niña, using the pentad (or monthly) mean tropical atmosphere ocean array data since 1994 with an averaged skill (measured by anomaly correlation) of 0.62 (or 0.67) with a 6-month lead. The exception is mainly due to the long-lasting cold sea surface temperature anomalies in the subtropics resulting from the strong 1998/99 La Niña, even though the tropical warm water volume (WWV) had rebounded and turned phases after 2000. We also note that the hindcast skill is comparable using pentad or monthly mean NCEP global ocean data assimilation system data for the same time period. The hindcast skill of the proposed statistical model is better than that based on the WWV index in terms of the monthly correlation, normalized RMSEs and ENSO occurrences, which suggest that including the evolution of the subsurface ocean temperature anomaly and the WWEs/EWSs in the central tropical Pacific can enhance the ability to predict ENSO. The hindcast skill is also comparable to the predictions using other dynamical and statistical models, indicating that these processes are the keys to ENSO development. The dynamics behind the statistical model are consistent with the physical processes of ENSO development as follows: the tropical WWV resulting from the interannually-varying meridional subtropical cell transport provides a sufficient heat source. When the seasonal phase lock of ocean-atmosphere coupling triggers the positive (negative) zonal wind anomaly in boreal summer and fall, an

  16. An ENSO prediction approach based on ocean conditions and ocean-atmosphere coupling

    Science.gov (United States)

    Tseng, Yu-heng; Hu, Zeng-Zhen; Ding, Ruiqiang; Chen, Han-ching

    2017-03-01

    A simple statistical model for the El Niño-Southern Oscillation (ENSO) prediction is derived based on the evolution of the ocean heat condition and the oceanic Kelvin wave propagation associated with westerly wind events (WWEs) and easterly wind surges (EWSs) in the tropical Pacific. The multivariate linear regression model solely relies on the pentad thermocline depth anomaly evolution in 25 days along with the zonal surface wind modulation. It successfully hindcasts all ENSOs except for the 2000/01 La Niña, using the pentad (or monthly) mean tropical atmosphere ocean array data since 1994 with an averaged skill (measured by anomaly correlation) of 0.62 (or 0.67) with a 6-month lead. The exception is mainly due to the long-lasting cold sea surface temperature anomalies in the subtropics resulting from the strong 1998/99 La Niña, even though the tropical warm water volume (WWV) had rebounded and turned phases after 2000. We also note that the hindcast skill is comparable using pentad or monthly mean NCEP global ocean data assimilation system data for the same time period. The hindcast skill of the proposed statistical model is better than that based on the WWV index in terms of the monthly correlation, normalized RMSEs and ENSO occurrences, which suggest that including the evolution of the subsurface ocean temperature anomaly and the WWEs/EWSs in the central tropical Pacific can enhance the ability to predict ENSO. The hindcast skill is also comparable to the predictions using other dynamical and statistical models, indicating that these processes are the keys to ENSO development. The dynamics behind the statistical model are consistent with the physical processes of ENSO development as follows: the tropical WWV resulting from the interannually-varying meridional subtropical cell transport provides a sufficient heat source. When the seasonal phase lock of ocean-atmosphere coupling triggers the positive (negative) zonal wind anomaly in boreal summer and fall, an

  17. Approach to Modeling Boundary Layer Ingestion using a Fully Coupled Propulsion-RANS Model

    Science.gov (United States)

    Gray, Justin; Martins, Joaquim R. R.

    2017-01-01

    Although boundary layer ingestion (BLI), or wake ingestion, is commonly applied in marine propulsion applications, it has not yet seen wide-spread adoption in aircraft applications. However, recent studies have predicted that BLI offers a potential for a 10 reduction in aircraft fuel burn, even on a fairly traditional aircraft configuration. This dramatic reduction in fuel burn is achieved via tight integration of the propulsion system and airframe aerodynamics, but actually realizing such large performance gains will require modifying the aircraft design process to account for this integration. Traditionally, in aircraft design, the airframe and the propulsion system are designed separately and then the engine sizing is managed with a rubber-engine approach. This works when the propulsion system is placed in the free-stream air, away from the aerodynamic influence of the airframe, and it is reasonable to assume that small changes to either system won't have a strong impact on the other.

  18. Approach to Modeling Boundary Layer Ingestion Using a Fully Coupled Propulsion-RANS Model

    Science.gov (United States)

    Gray, Justin; Mader, Charles A.; Kenway, Gaetan K. W.; Martins, Joaquim R. R. A.

    2017-01-01

    Although boundary layer ingestion (BLI), or wake ingestion, is commonly applied in marine propulsion applications, it has not yet seen wide-spread adoption in aircraft applications. However, recent studies have predicted that BLI offers a potential for a 10 reduction in aircraft fuel burn, even on a fairly traditional aircraft configuration. This dramatic reduction in fuel burn is achieved via tight integration of the propulsion system and airframe aerodynamics, but actually realizing such large performance gains will require modifying the aircraft design process to account for this integration. Traditionally, in aircraft design, the airframe and the propulsion system are designed separately and then the engine sizing is managed with a rubber-engine approach. This works when the propulsion system is placed in the free-stream air, away from the aerodynamic influence of the airframe, and it is reasonable to assume that small changes to either system won't have a strong impact on the other.

  19. Physiologically corrected coupled motion during gait analysis using a model-based approach.

    Science.gov (United States)

    Bonnechère, Bruno; Sholukha, Victor; Salvia, Patrick; Rooze, Marcel; Van Sint Jan, Serge

    2015-01-01

    Gait analysis is used in daily clinics for patients' evaluation and follow-up. Stereophotogrammetric devices are the most used tool to perform these analyses. Although these devices are accurate results must be analyzed carefully due to relatively poor reproducibility. One of the major issues is related to skin displacement artifacts. Motion representation is recognized reliable for the main plane of motion displacement, but secondary motions, or combined, are less reliable because of the above artifacts. Model-based approach (MBA) combining accurate joint kinematics and motion data was previously developed based on a double-step registration method. This study presents an extensive validation of this MBA method by comparing results with a conventional motion representation model. Thirty five healthy subjects participated to this study. Gait motion data were obtained from a stereophotogrammetric system. Plug-in Gait model (PiG) and MBA were applied to raw data, results were then compared. Range-of-motion, were computed for pelvis, hip, knee and ankle joints. Differences between PiG and MBA were then computed. Paired-sample t-tests were used to compare both methods. Normalized root-mean square errors were also computed. Shapes of the curves were compared using coefficient of multiple correlations. The MBA and PiG approaches shows similar results for the main plane of motion displacement but statistically significative discrepancies appear for the combined motions. MBA appear to be usable in applications (such as musculoskeletal modeling) requesting better approximations of the joints-of-interest thanks to the integration of validated joint mechanisms.

  20. $K$-essence model from the mechanical approach point of view: coupled scalar field and the late cosmic acceleration

    CERN Document Server

    Bouhmadi-López, Mariam; Marto, João; Morais, João; Zhuk, Alexander

    2016-01-01

    In this paper, we consider the Universe at the late stage of its evolution and deep inside the cell of uniformity. At these scales, we can consider the Universe to be filled with dust-like matter in the form of discretely distributed galaxies, a $K$-essence scalar field, playing the role of dark energy, and radiation as matter sources. We investigate such a Universe in the mechanical approach. This means that the peculiar velocities of the inhomogeneities (in the form of galaxies) as well as the fluctuations of the other perfect fluids are non-relativistic. Such fluids are designated as coupled because they are concentrated around the inhomogeneities. In the present paper, we investigate the conditions under which the $K$-essence scalar field with the most general form for its action can become coupled. We investigate at the background level three particular examples of the $K$-essence models: (i) the pure kinetic $K$-essence field, (ii) a $K$-essence with a constant speed of sound and (iii) the $K$-essence m...

  1. Spin-Restriction in Explicitly Correlated Coupled Cluster Theory: The Z-Averaged CCSD(2)R12 Approach.

    Science.gov (United States)

    Wilke, Jeremiah J; Schaefer, Henry F

    2011-08-01

    R12 methods have now been established to improve both the efficiency and accuracy of wave function-based theories. While closed-shell and spin-orbital methodologies for coupled cluster theory are well-studied, R12 corrections based on an open-shell, spin-restricted formalism have not been well developed. We present an efficient spin-restricted R12 method based on the symmetric exchange or Z-averaged approach that reduces the number of variational parameters. The current formalism reduces spin contamination relative to unrestricted methods but remains rigorously size consistent in contrast to other spin-adapted formulations. The theory is derived entirely in spin-orbital quantities, but Z-averaged symmetries are exploited to minimize the computational work in the residual equations. R12 corrections are formulated in a perturbative manner and are therefore obtained with little extra cost relative to the standard coupled cluster problem. R12 results with only a triple-ζ basis are competitive with conventional aug-cc-pV5Z and aug-cc-pV6Z results, demonstrating the utility of the method in thermochemical problems for high-spin open-shell systems.

  2. A naive matrix-model approach to two-dimensional quantum gravity coupled to matter of arbitrary central charge

    CERN Document Server

    Brézin, E

    1992-01-01

    In the usual matrix-model approach to random discretized two-dimensional manifolds, one introduces n Ising spins on each cell, i.e. a discrete version of 2D quantum gravity coupled to matter with a central charge n/2. The matrix-model consists then of an integral over $2^{n}$ matrices, which we are unable to solve for $n>1$. However for a fixed genus we can expand in the cosmological constant g for arbitrary values of n, and a simple minded analysis of the series yields for n=0,1 and 2 the expected results for the exponent $\\gamma_{string}$ with an amazing precision given the small number of terms that we considered. We then proceed to larger values of n. Simple tests of universality are successfully applied; for instance we obtain the same exponents for n=3 or for one Ising model coupled to a one dimensional target space. The calculations are easily extended to states Potts models, through an integration over $q^{n}$ matrices. We see no sign of the tachyonic instability of the theory, but we have only consid...

  3. Modeling Approach and Analysis of the Structural Parameters of an Inductively Coupled Plasma Etcher Based on a Regression Orthogonal Design

    Institute of Scientific and Technical Information of China (English)

    CHENG Jia; ZHU Yu; JI Linhong

    2012-01-01

    The geometry of an inductively coupled plasma (ICP) etcher is usually considered to be an important factor for determining both plasma and process uniformity over a large wafer. During the past few decades, these parameters were determined by the "trial and error" method, resulting in wastes of time and funds. In this paper, a new approach of regression orthogonal design with plasma simulation experiments is proposed to investigate the sensitivity of the structural parameters on the uniformity of plasma characteristics. The tool for simulating plasma is CFD-ACE+, which is commercial multi-physical modeling software that has been proven to be accurate for plasma simulation. The simulated experimental results are analyzed to get a regression equation on three structural parameters. Through this equation, engineers can compute the uniformity of the electron number density rapidly without modeling by CFD-ACE+. An optimization performed at the end produces good results.

  4. Spin-triplet paired state induced by Hund's rule coupling and correlations: a fully statistically consistent Gutzwiller approach.

    Science.gov (United States)

    Spałek, J; Zegrodnik, M

    2013-10-30

    The intrasite and intersite spin-triplet pairing gaps induced by interband Hund's rule coupling and their correlations are analyzed in the doubly degenerate Hubbard Hamiltonian. To include the effect of correlations, the statistically consistent Gutzwiller approximation is used. In this approach the consistency means that the averages calculated from the self-consistent equations and those determined variationally coincide with each other. Emphasis is put on the solution for which the average particle number is conserved when carrying out the Gutzwiller projection. This method leads to a stable equal-spin paired state in the so-called repulsive interactions limit (U > 3J) in the regime of moderate correlations. The interband hybridization introduces an inequivalence of the bands which, above a critical magnitude, suppresses the paired state due to both the Fermi-wavevector mismatch for the Cooper pair and the interband hopping allowed by the Pauli principle.

  5. Coupled cycling of Fe and organic carbon in submarine hydrothermal systems: Modelling approach

    Science.gov (United States)

    Legendre, Louis; German, Christopher R.; Sander, Sylvia G.; Niquil, Nathalie

    2014-05-01

    It has been recently proposed that hydrothermal plumes may be a significant source of dissolved Fe to the oceans. In order to assess this proposal, we investigated the fate of dissolved Fe released from hydrothermal systems to the overlying ocean using an approach that combined modelling and field values. We based our work on a consensus conceptual model developed by members of SCOR-InterRidge Working Group 135. The model was both complex enough to capture the main processes of dissolved Fe released from hydrothermal systems and chemical transformation in the hydrothermal plume, and simple enough to be parameterized with existing field data. It included the following flows: Fe, water and heat in the high temperature vent fluids, in the fluids diffusing around the vent, and in the entrained seawater in the buoyant plume; Fe precipitation in polymetallic sulphides near the vent; transport of Fe in the non-buoyant plume, and both its precipitation in particles onto the sea bottom away from the vent and dissolution into deep-sea waters. In other words, there were three Fe input flows into the buoyant hydrothermal plume (vent-fluids; entrained diffuse flow; entrained seawater) and three Fe output flows (sedimentation from the buoyant plume as polymetallic sulfides; sedimentation from the non-buoyant plume in particulate form; export to the deep ocean in dissolved or nanoparticulate form). The output flows balanced the input flows. We transformed the conceptual model into equations, and parameterized these with field data. To do so, we assumed that all hydrothermal systems, globally, can be represented by the circumstances that prevail at the EPR 9°50'N hydrothermal field, although we knew this assumption not to be accurate. We nevertheless achieved, by following this approach, two important goals, i.e. we could assemble into a coherent framework, for the first time, several discrete data sets acquired independently over decades of field work, and we could obtain model

  6. A coupled observation – modeling approach for studying activation kinetics from measurements of CCN activity

    Directory of Open Access Journals (Sweden)

    T. Raatikainen

    2012-01-01

    Full Text Available This paper presents an approach to study droplet activation kinetics from measurements of CCN activity by the Continuous Flow Streamwise Thermal Gradient CCN Chamber (CFSTGC and a comprehensive model of the instrument and droplet growth. The model is evaluated against a series of experiments with ammonium sulfate calibration aerosol. Observed and model predicted droplet sizes are in excellent agreement for a water vapor uptake coefficient ~0.2, which is consistent with theoretical expectations. The model calculations can be considerably accelerated without significant loss of accuracy by assuming simplified instrument geometry and constant parabolic flow velocity profiles. With these assumptions, the model can be applied to large experimental data sets (to infer kinetic growth parameters while fully accounting for water vapor depletion effects and changes in instrument operation parameters such as the column temperature, flow rates, sheath and sample flow relative humidities, and pressure. When the effects of instrument operation parameters, water vapor depletion and equilibrium dry particle properties on droplet size are accounted for, the remaining variations in droplet size are most likely due to non-equilibrium processes such as those caused by organic surface films, slow solute dissociation and glassy or highly viscous particle states. As an example of model application, data collected during a research flight in the ARCTAS 2008 campaign are analyzed. The model shows that water vapor depletion effects can explain changes in the observed average droplet size.

  7. Granular flow in static mixers by coupled DEM/CFD approach

    Directory of Open Access Journals (Sweden)

    Pezo Lato

    2016-01-01

    Full Text Available The mixing process greatly influence the mixing efficiency, as well as the quality and the price of the intermediate and/or the final product. Static mixer is used for premixing action before the main mixing process, for significant reduction of mixing time and energy consumption. This type of premixing action is not investigated in detail in the open literature. In this article, the novel numerical approach called Discrete Element Method is used for modelling of granular flow in multiple static mixer applications (1 - 3 Komax or Ross mixing elements were utilized, while the Computational Fluid Dynamic method was chosen for fluid flow modelling, using the Eulerian multiphase model. The main aim of this article is to predict the behaviour of granules being gravitationally transported in different mixer configuration and to choose the best configuration of the mixer taking into account the total particle path, the number of mixing elements and the quality of the obtained mixture. The results of the numerical simulations in the static mixers were compared to experimental results, the mixing quality is examined by RSD (relative standard deviation criterion, and the effects on the mixer type and the number of mixing elements on mixing process were studied. The effects of the mixer type and the number of mixing elements on mixing process were studied using analysis of variance (ANOVA. Mathematical modelling is used for optimization of number of Ross and Komax segments in mixer in order to gain desirable mixing results. [Projekat Ministarstva nauke Republike Srbije, br. TR31055

  8. Climate-induced changes in lake ecosystem structure inferred from coupled neo- and paleoecological approaches.

    Science.gov (United States)

    Saros, Jasmine E; Stone, Jeffery R; Pederson, Gregory T; Slemmons, Krista E H; Spanbauer, Trisha; Schliep, Anna; Cahl, Douglas; Williamson, Craig E; Engstrom, Daniel R

    2012-10-01

    Over the 20th century, surface water temperatures have increased in many lake ecosystems around the world, but long-term trends in the vertical thermal structure of lakes remain unclear, despite the strong control that thermal stratification exerts on the biological response of lakes to climate change. Here we used both neo- and paleoecological approaches to develop a fossil-based inference model for lake mixing depths and thereby refine understanding of lake thermal structure change. We focused on three common planktonic diatom taxa, the distributions of which previous research suggests might be affected by mixing depth. Comparative lake surveys and growth rate experiments revealed that these species respond to lake thermal structure when nitrogen is sufficient, with species optima ranging from shallower to deeper mixing depths. The diatom-based mixing depth model was applied to sedimentary diatom profiles extending back to 1750 AD in two lakes with moderate nitrate concentrations but differing climate settings. Thermal reconstructions were consistent with expected changes, with shallower mixing depths inferred for an alpine lake where treeline has advanced, and deeper mixing depths inferred for a boreal lake where wind strength has increased. The inference model developed here provides a new tool to expand and refine understanding of climate-induced changes in lake ecosystems.

  9. A magnetism-based approach to examining spin-orbit coupling effects in solid systems of isolated iridium octahedra

    Science.gov (United States)

    Phelan, Brendan F.

    This thesis explores the relative strengths of Spin-Orbit Coupling (SOC) in several perovskite-like systems that feature uninterrupted arrays of isolated IrO6 octahedra. Iridate compounds are particularly interesting to the community due to their relevance to emergent material properties such as insulating antiferromagnets, superconductors, and topological insulators. Recently literature has pointed to a complex interaction between SOC and crystal field splitting (CFS) in d5 metals. I utilize a straightforward, magnetic approach to determine the relative strengths of SOC vs CFS by chemically modifying structure and oxidation state. This contrasts with other work where advanced spectroscopic measurements are utilized to probe energy levels within a single compound. The focus of this study lies in two main methodologies: 1) Tracking the evolution of the Ir magnetic moment on progressing from 5 d5 Ir4+ to 5d 4 Ir5+ oxidation states that are clearly best described by a transition from a J=1/2 to a J=0 Ir magnetic state. In these cases, the evolution of the magnetic susceptibility shows the dominance of spin-orbit coupling in determining the magnetic properties of a material with highly isolated IrO6 octahedra. 2) Distorting J=0 Ir5+ systems where there is no emergence of an enhanced magnetic moment in the series on increasing the structural distortions, as would have been the case for significant crystal field splitting that reinforces the notion that spin-orbit coupling is the dominant force in determining the magnetism of iridium-oxygen octahedra in perovskite-like structures. The organization of this thesis is as follows: Chapter 1 presents a brief introduction to solid-state chemistry, iridates, and magnetism. Chapter 2 is an overview of experimental methodology and instrumentation. Chapter 3, presents a study of tuning the oxidation state of a new structure type: SrxLa11-xIr4O24. Chapter 4 presents a structural tuning of the Ir5+ system: Ba 2-xSrxYIrO6. Finally

  10. A Hybrid Approach to Structure and Function Modeling of G Protein-Coupled Receptors.

    Science.gov (United States)

    Latek, Dorota; Bajda, Marek; Filipek, Sławomir

    2016-04-25

    The recent GPCR Dock 2013 assessment of serotonin receptor 5-HT1B and 5-HT2B, and smoothened receptor SMO targets, exposed the strengths and weaknesses of the currently used computational approaches. The test cases of 5-HT1B and 5-HT2B demonstrated that both the receptor structure and the ligand binding mode can be predicted with the atomic-detail accuracy, as long as the target-template sequence similarity is relatively high. On the other hand, the observation of a low target-template sequence similarity, e.g., between SMO from the frizzled GPCR family and members of the rhodopsin family, hampers the GPCR structure prediction and ligand docking. Indeed, in GPCR Dock 2013, accurate prediction of the SMO target was still beyond the capabilities of most research groups. Another bottleneck in the current GPCR research, as demonstrated by the 5-HT2B target, is the reliable prediction of global conformational changes induced by activation of GPCRs. In this work, we report details of our protocol used during GPCR Dock 2013. Our structure prediction and ligand docking protocol was especially successful in the case of 5-HT1B and 5-HT2B-ergotamine complexes for which we provide one of the most accurate predictions. In addition to a description of the GPCR Dock 2013 results, we propose a novel hybrid computational methodology to improve GPCR structure and function prediction. This computational methodology employs two separate rankings for filtering GPCR models. The first ranking is ligand-based while the second is based on the scoring scheme of the recently published BCL method. In this work, we prove that the use of knowledge-based potentials implemented in BCL is an efficient way to cope with major bottlenecks in the GPCR structure prediction. Thereby, we also demonstrate that the knowledge-based potentials for membrane proteins were significantly improved, because of the recent surge in available experimental structures.

  11. A coupled observation – modeling approach for studying activation kinetics from measurements of CCN activity

    Directory of Open Access Journals (Sweden)

    T. Raatikainen

    2012-05-01

    Full Text Available This paper presents an approach to study droplet activation kinetics from measurements of CCN activity by the Continuous Flow Streamwise Thermal Gradient CCN Chamber (CFSTGC and a comprehensive model of the instrument and droplet growth. The model, which can be downloaded from http://nenes.eas.gatech.edu/Experiments/CFSTGC.html , is evaluated against a series of experiments with ammonium sulfate calibration aerosol. Observed and modeled droplet sizes are in excellent agreement for a water vapor uptake coefficient ~0.2, which is consistent with theoretical expectations. The model calculations can be considerably accelerated without significant loss of accuracy by assuming simplified instrument geometry and constant parabolic flow velocity profiles. With these assumptions, the model can be applied to large experimental data sets to infer kinetic growth parameters while fully accounting for water vapor depletion effects and changes in instrument operation parameters such as the column temperature, flow rates, sheath and sample flow relative humidities, and pressure. When the effects of instrument operation parameters, water vapor depletion and equilibrium dry particle properties on droplet size are accounted for, the remaining variations in droplet size are most likely due to non-equilibrium processes such as those caused by organic surface films, slow solute dissociation and glassy or highly viscous particle states. As an example of model application, data collected during a research flight in the ARCTAS 2008 campaign are analyzed. The model shows that water vapor depletion effects can explain changes in the observed average droplet size.

  12. Quantifying geomorphic change at ephemeral stream restoration sites using a coupled-model approach

    Science.gov (United States)

    Norman, Laura M.; Sankey, Joel B.; Dean, David; Caster, Joshua J.; DeLong, Stephen B.; Henderson-DeLong, Whitney; Pelletier, Jon D.

    2017-01-01

    Rock-detention structures are used as restoration treatments to engineer ephemeral stream channels of southeast Arizona, USA, to reduce streamflow velocity, limit erosion, retain sediment, and promote surface-water infiltration. Structures are intended to aggrade incised stream channels, yet little quantified evidence of efficacy is available. The goal of this 3-year study was to characterize the geomorphic impacts of rock-detention structures used as a restoration strategy and develop a methodology to predict the associated changes. We studied reaches of two ephemeral streams with different watershed management histories: one where thousands of loose-rock check dams were installed 30 years prior to our study, and one with structures constructed at the beginning of our study. The methods used included runoff, sediment transport, and geomorphic modelling and repeat terrestrial laser scanner (TLS) surveys to map landscape change. Where discharge data were not available, event-based runoff was estimated using KINEROS2, a one-dimensional kinematic-wave runoff and erosion model. Discharge measurements and estimates were used as input to a two-dimensional unsteady flow-and-sedimentation model (Nays2DH) that combined a gridded flow, transport, and bed and bank simulation with geomorphic change. Through comparison of consecutive DEMs, the potential to substitute uncalibrated models to analyze stream restoration is introduced. We demonstrate a new approach to assess hydraulics and associated patterns of aggradation and degradation resulting from the construction of check-dams and other transverse structures. Notably, we find that stream restoration using rock-detention structures is effective across vastly different timescales.

  13. Quantifying geomorphic change at ephemeral stream restoration sites using a coupled-model approach

    Science.gov (United States)

    Norman, Laura M.; Sankey, Joel B.; Dean, David; Caster, Joshua; DeLong, Stephen; DeLong, Whitney; Pelletier, Jon D.

    2017-04-01

    Rock-detention structures are used as restoration treatments to engineer ephemeral stream channels of southeast Arizona, USA, to reduce streamflow velocity, limit erosion, retain sediment, and promote surface-water infiltration. Structures are intended to aggrade incised stream channels, yet little quantified evidence of efficacy is available. The goal of this 3-year study was to characterize the geomorphic impacts of rock-detention structures used as a restoration strategy and develop a methodology to predict the associated changes. We studied reaches of two ephemeral streams with different watershed management histories: one where thousands of loose-rock check dams were installed 30 years prior to our study, and one with structures constructed at the beginning of our study. The methods used included runoff, sediment transport, and geomorphic modelling and repeat terrestrial laser scanner (TLS) surveys to map landscape change. Where discharge data were not available, event-based runoff was estimated using KINEROS2, a one-dimensional kinematic-wave runoff and erosion model. Discharge measurements and estimates were used as input to a two-dimensional unsteady flow-and-sedimentation model (Nays2DH) that combined a gridded flow, transport, and bed and bank simulation with geomorphic change. Through comparison of consecutive DEMs, the potential to substitute uncalibrated models to analyze stream restoration is introduced. We demonstrate a new approach to assess hydraulics and associated patterns of aggradation and degradation resulting from the construction of check-dams and other transverse structures. Notably, we find that stream restoration using rock-detention structures is effective across vastly different timescales.

  14. Novel approaches in analysis of Fusarium mycotoxins in cereals employing ultra performance liquid chromatography coupled with high resolution mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Zachariasova, M.; Lacina, O.; Malachova, A.; Kostelanska, M.; Poustka, J. [Institute of Chemical Technology, Faculty of Food and Biochemical Technology, Department of Food Chemistry and Analysis, Technicka 3, 166 28 Prague 6 (Czech Republic); Godula, M. [Thermo Fisher Scientific, Czech Republic, Slunecna 27, 100 00 Prague 10 (Czech Republic); Hajslova, J., E-mail: jana.hajslova@vscht.cz [Institute of Chemical Technology, Faculty of Food and Biochemical Technology, Department of Food Chemistry and Analysis, Technicka 3, 166 28 Prague 6 (Czech Republic)

    2010-03-03

    Rapid, simple and cost-effective analytical methods with performance characteristics matching regulatory requirements are needed for effective control of occurrence of Fusarium toxins in cereals and cereal-based products to which they might be transferred during processing. Within this study, two alternative approaches enabling retrospective data analysis and identification of unknown signals in sample extracts have been implemented and validated for determination of 11 major Fusarium toxins. In both cases, ultra-high performance liquid chromatography (U-HPLC) coupled with high resolution mass spectrometry (HR MS) was employed. {sup 13}C isotopically labeled surrogates as well as matrix-matched standards were employed for quantification. As far as time of flight mass analyzer (TOF-MS) was a detection tool, the use of modified QuEChERS (quick easy cheap effective rugged and safe) sample preparation procedure, widely employed in multi-pesticides residue analysis, was shown as an optimal approach to obtain low detection limits. The second challenging alternative, enabling direct analysis of crude extract, was the use of mass analyzer based on Orbitrap technology. In addition to demonstration of full compliance of the new methods with Commission Regulation (EC) No. 401/2006, also their potential to be used for confirmatory purposes according to Commission Decision 2002/657/EC has been critically assessed.

  15. A coupled stochastic inverse/sharp interface seawater intrusion approach for coastal aquifers under groundwater parameter uncertainty

    Science.gov (United States)

    Llopis-Albert, Carlos; Merigó, José M.; Xu, Yejun

    2016-09-01

    This paper presents an alternative approach to deal with seawater intrusion problems, that overcomes some of the limitations of previous works, by coupling the well-known SWI2 package for MODFLOW with a stochastic inverse model named GC method. On the one hand, the SWI2 allows a vertically integrated variable-density groundwater flow and seawater intrusion in coastal multi-aquifer systems, and a reduction in number of required model cells and the elimination of the need to solve the advective-dispersive transport equation, which leads to substantial model run-time savings. On the other hand, the GC method allows dealing with groundwater parameter uncertainty by constraining stochastic simulations to flow and mass transport data (i.e., hydraulic conductivity, freshwater heads, saltwater concentrations and travel times) and also to secondary information obtained from expert judgment or geophysical surveys, thus reducing uncertainty and increasing reliability in meeting the environmental standards. The methodology has been successfully applied to a transient movement of the freshwater-seawater interface in response to changing freshwater inflow in a two-aquifer coastal aquifer system, where an uncertainty assessment has been carried out by means of Monte Carlo simulation techniques. The approach also allows partially overcoming the neglected diffusion and dispersion processes after the conditioning process since the uncertainty is reduced and results are closer to available data.

  16. Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory.

    Science.gov (United States)

    Giner, Emmanuel; Tenti, Lorenzo; Angeli, Celestino; Ferré, Nicolas

    2017-02-14

    The present paper reports an original computational strategy for the computation of the isotropic hyperfine coupling constants (hcc). The algorithm proposed here is based on an approach recently introduced by some of the authors, namely, the first-order breathing orbital self-consistent field (FOBO-SCF). The approach is an almost parameter-free wave function method capable to accurately treat the spin delocalization together with the spin polarization effects while staying in a restricted formalism and avoiding spin contamination. The efficiency of the method is tested on a series of small radicals, among which four nitroxide radicals and the comparison with high-level ab initio methods show very encouraging results. On the basis of these results, the method is then applied to compute the hcc of a challenging system, namely, the DEPMPO-OOH radical in various conformations. The reference values obtained on such a large system allows us to validate a cheap computational method based on density functional theory (DFT). Another interesting feature of the model applied here is that it allows for the rationalization of the results according to a relatively simple scheme based on a two-step mechanism. More precisely, the results are analyzed in terms of two separated contributions: first the spin delocalization and then the spin polarization.

  17. Hybrid approach combining dissipative particle dynamics and finite-difference diffusion model: simulation of reactive polymer coupling and interfacial polymerization.

    Science.gov (United States)

    Berezkin, Anatoly V; Kudryavtsev, Yaroslav V

    2013-10-21

    A novel hybrid approach combining dissipative particle dynamics (DPD) and finite difference (FD) solution of partial differential equations is proposed to simulate complex reaction-diffusion phenomena in heterogeneous systems. DPD is used for the detailed molecular modeling of mass transfer, chemical reactions, and phase separation near the liquid∕liquid interface, while FD approach is applied to describe the large-scale diffusion of reactants outside the reaction zone. A smooth, self-consistent procedure of matching the solute concentration is performed in the buffer region between the DPD and FD domains. The new model is tested on a simple model system admitting an analytical solution for the diffusion controlled regime and then applied to simulate practically important heterogeneous processes of (i) reactive coupling between immiscible end-functionalized polymers and (ii) interfacial polymerization of two monomers dissolved in immiscible solvents. The results obtained due to extending the space and time scales accessible to modeling provide new insights into the kinetics and mechanism of those processes and demonstrate high robustness and accuracy of the novel technique.

  18. Three-gluon running coupling from lattice QCD at $N_f=2+1+1$: a consistency check of the OPE approach

    CERN Document Server

    Boucaud, Ph; De Soto, F; Morenas, V; Pène, O; Petrov, K; Rodríguez-Quintero, J

    2013-01-01

    We present a lattice calculation of the renormalized running coupling constant in symmetric (MOM) and asymmetric ($\\widetilde{\\rm MOM}$) momentum substraction schemes including $u$, $d$, $s$ and $c$ quarks in the sea. An Operator Product Expansion dominated by the dimension-two $\\langle A^2\\rangle$ condensate is used to fit the running of the coupling. We argue that the agreement in the predicted $\\langle A^2\\rangle$ condensate for both schemes is a strong support for the validity of the OPE approach and the effect of this non-gauge invariant condensate over the running of the strong coupling.

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

    Science.gov (United States)

    Neese, Frank; Wennmohs, Frank; Hansen, Andreas

    2009-03-01

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

  20. Numerical Evaluation and Optimization of Multiple Hydraulically Fractured Parameters Using a Flow-Stress-Damage Coupled Approach

    Directory of Open Access Journals (Sweden)

    Yu Wang

    2016-04-01

    Full Text Available Multiple-factor analysis and optimization play a critical role in the the ability to maximizethe stimulated reservoir volume (SRV and the success of economic shale gas production. In this paper, taking the typical continental naturally fractured silty laminae shale in China as anexample, response surface methodology (RSM was employed to optimize multiple hydraulic fracturing parameters to maximize the stimulated area in combination with numerical modeling based on the coupled flow-stress-damage (FSD approach. This paper demonstrates hydraulic fracturing effectiveness by defining two indicesnamelythe stimulated reservoir area (SRA and stimulated silty laminae area (SLA. Seven uncertain parameters, such as laminae thickness, spacing, dip angle, cohesion, internal friction angle (IFA, in situ stress difference (SD, and an operational parameter-injection rate (IR with a reasonable range based on silty Laminae Shale, Southeastern Ordos Basin, are used to fit a response of SRA and SLA as the objective function, and finally identity the optimum design under the parameters based on simultaneously maximizingSRA and SLA. In addition, asensitivity analysis of the influential factors is conducted for SRA and SLA. The aim of the study is to improve the artificial ability to control the fracturing network by means of multi-parameteroptimization. This work promises to provide insights into the effective exploitation of unconventional shale gas reservoirs via optimization of the fracturing design for continental shale, Southeastern Ordos Basin, China.

  1. A microscopic particle-vibration coupling approach for atomic nuclei. Giant resonance properties and the renormalization of the effective interaction

    CERN Document Server

    Brenna, Marco

    2014-01-01

    The self-consistent mean-field (SCMF) theory describes many properties of the ground state and excited states of the atomic nucleus, such as masses, radii, deformations and giant resonance energies. SCMF models are based on the independent particle picture where nucleons are assumed to move in a self-generated average potential. In the first part of this work, we apply a state-of-the-art SCMF approach, based on the Skyrme effective interaction, to two different excitations (viz. the pygmy dipole resonance and the isovector giant quadrupole resonance), investigating their relation with the nuclear matter symmetry energy, which corresponds to the energy cost for changing protons into neutrons and is a key parameter for the nuclear equation of state. However, SCMF models present well known limitations which require the inclusion of further dynamical correlations, e.g. the ones coming from the interweaving between single-particle and collective degrees of freedom (particle-vibration coupling - PVC). In the second...

  2. A coupled wave-3-D hydrodynamics model of the Taranto Sea (Italy): a multiple-nesting approach

    Science.gov (United States)

    Gaeta, Maria Gabriella; Samaras, Achilleas G.; Federico, Ivan; Archetti, Renata; Maicu, Francesco; Lorenzetti, Giuliano

    2016-09-01

    The present work describes an operational strategy for the development of a multiscale modeling system, based on a multiple-nesting approach and open-source numerical models. The strategy was applied and validated for the Gulf of Taranto in southern Italy, scaling large-scale oceanographic model results to high-resolution coupled wave-3-D hydrodynamics simulations for the area of Mar Grande in the Taranto Sea. The spatial and temporal high-resolution simulations were performed using the open-source TELEMAC suite, forced by wind data from the COSMO-ME database, boundary wave spectra from the RON buoy at Crotone and results from the Southern Adriatic Northern Ionian coastal Forecasting System (SANIFS) regarding sea levels and current fields. Model validation was carried out using data collected in the Mar Grande basin from a fixed monitoring station and during an oceanographic campaign in October 2014. The overall agreement between measurements and model results in terms of waves, sea levels, surface currents, circulation patterns and vertical velocity profiles is deemed to be satisfactory, and the methodology followed in the process can constitute a useful tool for both research and operational applications in the same field and as support of decisions for management and design of infrastructures.

  3. Online tuning of impedance matching circuit for long pulse inductively coupled plasma source operation--an alternate approach.

    Science.gov (United States)

    Sudhir, Dass; Bandyopadhyay, M; Kraus, W; Gahlaut, A; Bansal, G; Chakraborty, A

    2014-01-01

    Impedance matching circuit between radio frequency (RF) generator and the plasma load, placed between them, determines the RF power transfer from RF generator to the plasma load. The impedance of plasma load depends on the plasma parameters through skin depth and plasma conductivity or resistivity. Therefore, for long pulse operation of inductively coupled plasmas, particularly for high power (∼100 kW or more) where plasma load condition may vary due to different reasons (e.g., pressure, power, and thermal), online tuning of impedance matching circuit is necessary through feedback. In fusion grade ion source operation, such online methodology through feedback is not present but offline remote tuning by adjusting the matching circuit capacitors and tuning the driving frequency of the RF generator between the ion source operation pulses is envisaged. The present model is an approach for remote impedance tuning methodology for long pulse operation and corresponding online impedance matching algorithm based on RF coil antenna current measurement or coil antenna calorimetric measurement may be useful in this regard.

  4. The FLUKA Monte Carlo code coupled with the NIRS approach for clinical dose calculations in carbon ion therapy

    Science.gov (United States)

    Magro, G.; Dahle, T. J.; Molinelli, S.; Ciocca, M.; Fossati, P.; Ferrari, A.; Inaniwa, T.; Matsufuji, N.; Ytre-Hauge, K. S.; Mairani, A.

    2017-05-01

    Particle therapy facilities often require Monte Carlo (MC) simulations to overcome intrinsic limitations of analytical treatment planning systems (TPS) related to the description of the mixed radiation field and beam interaction with tissue inhomogeneities. Some of these uncertainties may affect the computation of effective dose distributions; therefore, particle therapy dedicated MC codes should provide both absorbed and biological doses. Two biophysical models are currently applied clinically in particle therapy: the local effect model (LEM) and the microdosimetric kinetic model (MKM). In this paper, we describe the coupling of the NIRS (National Institute for Radiological Sciences, Japan) clinical dose to the FLUKA MC code. We moved from the implementation of the model itself to its application in clinical cases, according to the NIRS approach, where a scaling factor is introduced to rescale the (carbon-equivalent) biological dose to a clinical dose level. A high level of agreement was found with published data by exploring a range of values for the MKM input parameters, while some differences were registered in forward recalculations of NIRS patient plans, mainly attributable to differences with the analytical TPS dose engine (taken as reference) in describing the mixed radiation field (lateral spread and fragmentation). We presented a tool which is being used at the Italian National Center for Oncological Hadrontherapy to support the comparison study between the NIRS clinical dose level and the LEM dose specification.

  5. The associated photoproduction of K+ meson off proton within a coupled-channels K-matrix approach

    CERN Document Server

    Shyam, R; Lenske, H

    2009-01-01

    We investigate the p(gamma,K+)Lambda and p(gamma,K+)Sigma^0 reactions within a coupled-channels effective-Lagrangian method which is based on the K-matrix approach. The two-body final channels included are pi-N, eta-N, phi-N, rho-N, gamma-N, K-Lambda, and K-Sigma. Non-resonant meson-baryon interactions are included in the model via nucleon intermediate states in the s- and u-channels and meson exchanges in the t-channel amplitude and the u-channel resonances. The nucleon resonances S11 (1535), S11 (1650), S31 (1620), P11 (1440), P11 (1710), P13 (1720), P33 (1232), P33 (1600), D13 (1520), D13 (1700), and D33 (1700) are included explicitly in the calculations. With a single parameter set which was derived earlier from our analysis of the eta meson photoproduction, the model describes well all the available cross section and polarization data of the SAPHIR collaboration for the two investigated channels. The description of the data of the CLAS collaboration, however, is not of the same quality. In contrast to so...

  6. Coupled cavity QED for coherent control of photon transmission (I): Green function approach for hybrid systems with two-level doping

    CERN Document Server

    Hu, F M; Sun, C P; Zhou, L; Shi, Tao; Zhou, Lan

    2006-01-01

    This is the first one of a series of our papers theoretically studying the coherent control of photon transmission along the coupled resonator optical waveguide (CROW) by doping artificial atoms for various hybrid structures. We will provide the several approaches correspondingly based on Green function, the mean field method and spin wave theory et al. In the present paper we adopt the two-time Green function approach to study the coherent transmission photon in a CROW with homogeneous couplings, each cavity of which is doped by a two-level artificial atom. We calculate the two-time correlation function for photon in the weak-coupling case. Its poles predict the exact dispersion relation, which results in the group velocity coherently controlled by the collective excitation of the doping atoms. We emphasize the role of the population inversion of doping atoms induced by some polarization mechanism.

  7. Coupling δ18O values of rodent tooth and mollusc shell carbonates: a new approach to reconstructing Pleistocene palaeotemperatures?

    Science.gov (United States)

    Peneycad, Elizabeth; Candy, Ian; Schreve, Danielle

    2017-04-01

    The ratio of stable oxygen isotopes in fossil rodent teeth (δ18Ort) can potentially provide valuable quantitative information about terrestrial palaeoclimate conditions. Grimes et al. (2004) suggested that δ18Ort could be usefully combined with the δ18O values of coeval biominerals, e.g. mollusc shells (δ18Oms), to estimate past summer temperatures during the Quaternary period. Nevertheless, until now, the application of this approach to Quaternary palaeoclimate reconstruction has remained unexplored. In addition, the success of this approach is dependent upon the establishment of a statistically robust relationship between δ18Ort and the δ18O of meteoric water (δ18Omw) in the modern environment. However, such a relationship is yet to be quantified in relation to rodent tooth carbonate. Here, we present the preliminary results of 2 studies investigating the validity of δ18Ort as a climate proxy. Firstly, isotope analyses were undertaken on modern vole (Microtus agrestis) teeth from 3 locations across the UK. The results of these analyses reveal a significant linear correlation between the mean δ18Ort and the mean δ18Omw. These findings therefore demonstrate that a quantifiable relationship exists between δ18Ort and δ18Omw, highlighting the potential of δ18Ort as an accurate recorder of local climatic conditions. This modern relationship was subsequently applied to the reconstruction of past δ18Omw values for two Pleistocene interglacial sites in the UK. The δ18Omw values were calculated using δ18Ort, and then combined with δ18Oms values derived from coeval fossil gastropod assemblages in order to estimate mean summer palaeotemperatures. The results of these calculations are in close agreement with multi-proxy temperature reconstructions derived from the same deposits. This suggests that coupling the δ18O values of rodent tooth and mollusc shell carbonates offers great potential as an approach to quantifying summer palaeotemperatures in Europe

  8. Protein resonance assignment at MAS frequencies approaching 100 kHz: a quantitative comparison of J-coupling and dipolar-coupling-based transfer methods.

    Science.gov (United States)

    Penzel, Susanne; Smith, Albert A; Agarwal, Vipin; Hunkeler, Andreas; Org, Mai-Liis; Samoson, Ago; Böckmann, Anja; Ernst, Matthias; Meier, Beat H

    2015-10-01

    We discuss the optimum experimental conditions to obtain assignment spectra for solid proteins at magic-angle spinning (MAS) frequencies around 100 kHz. We present a systematic examination of the MAS dependence of the amide proton T 2' times and a site-specific comparison of T 2' at 93 kHz versus 60 kHz MAS frequency. A quantitative analysis of transfer efficiencies of building blocks, as they are used for typical 3D experiments, was performed. To do this, we compared dipolar-coupling and J-coupling based transfer steps. The building blocks were then combined into 3D experiments for sequential resonance assignment, where we evaluated signal-to-noise ratio and information content of the different 3D spectra in order to identify the best assignment strategy. Based on this comparison, six experiments were selected to optimally assign the model protein ubiquitin, solely using spectra acquired at 93 kHz MAS. Within 3 days of instrument time, the required spectra were recorded from which the backbone resonances have been assigned to over 96%.

  9. Protein resonance assignment at MAS frequencies approaching 100 kHz: a quantitative comparison of J-coupling and dipolar-coupling-based transfer methods

    Energy Technology Data Exchange (ETDEWEB)

    Penzel, Susanne; Smith, Albert A.; Agarwal, Vipin; Hunkeler, Andreas [ETH Zürich, Physical Chemistry (Switzerland); Org, Mai-Liis; Samoson, Ago, E-mail: ago.samoson@ttu.ee [Tallinn University of Technology, NMR Instituut, Tartu Teadus, Tehnomeedikum (Estonia); Böckmann, Anja, E-mail: a.bockmann@ibcp.fr [UMR 5086 CNRS/Université de Lyon 1, Institut de Biologie et Chimie des Protéines (France); Ernst, Matthias, E-mail: maer@ethz.ch; Meier, Beat H., E-mail: beme@ethz.ch [ETH Zürich, Physical Chemistry (Switzerland)

    2015-10-15

    We discuss the optimum experimental conditions to obtain assignment spectra for solid proteins at magic-angle spinning (MAS) frequencies around 100 kHz. We present a systematic examination of the MAS dependence of the amide proton T{sub 2}′ times and a site-specific comparison of T{sub 2}′ at 93 kHz versus 60 kHz MAS frequency. A quantitative analysis of transfer efficiencies of building blocks, as they are used for typical 3D experiments, was performed. To do this, we compared dipolar-coupling and J-coupling based transfer steps. The building blocks were then combined into 3D experiments for sequential resonance assignment, where we evaluated signal-to-noise ratio and information content of the different 3D spectra in order to identify the best assignment strategy. Based on this comparison, six experiments were selected to optimally assign the model protein ubiquitin, solely using spectra acquired at 93 kHz MAS. Within 3 days of instrument time, the required spectra were recorded from which the backbone resonances have been assigned to over 96 %.

  10. Analytical approach to a generalized Hirota-Satsuma coupled Korteweg-de Vries equation by modified variational iteration method

    Directory of Open Access Journals (Sweden)

    Lu Jun-Feng

    2016-01-01

    Full Text Available In this paper, we apply the modified variational iteration method to a generalized Hirota-Satsuma coupled Korteweg-de Vries (KdV equation. The numerical solutions of the initial value problem of the generalized Hirota-Satsuma coupled KdV equation are provided. Numerical results are given to show the efficiency of the modified variational iteration method.

  11. Calculation of radial couplings in the model-potential and pseudopotential approaches: The NaH quasimolecule

    Energy Technology Data Exchange (ETDEWEB)

    Mo, O.; Riera, A.; Yaez, M.

    1985-06-01

    We present an extension of the analytical method of Macias and Riera to calculate radial couplings, to include model potentials or (local and nonlocal) pseudopotentials, in the Hamiltonian. As an illustration, energies, couplings, and momentum matrix elements are presented and discussed for the two-effective-electron NaH quasimolecule, as a stringent test case.

  12. Lake on life support: Evaluating urban lake management measures by using a coupled 1D-modelling approach

    Science.gov (United States)

    Ladwig, Robert; Kirillin, Georgiy; Hinkelmann, Reinhard; Hupfer, Michael

    2017-04-01

    Urban surface water systems and especially lakes are heavily stressed and modified systems to comply with water management goals and expectations. In this study we focus on Lake Tegel in Berlin, Germany, as a representative of heavily modified urban lakes. In the 20th century, Lake Tegel received increased loadings of nutrients and leached heavy metals from an upstream sewage farm resulting in severe eutrophication problems. The construction of two upstream treatment plants caused a lowering of nutrient concentrations and a re-oligotrophication of the lake. Additionally, artificial aerators, to keep the hypolimnion oxic, and a lake pipeline, to bypass water for maintaining a minimum discharge, went into operation. Lake Tegel is still heavily used for drinking water extraction by bank filtration. These interacting management measures make the system vulnerable to changing climate conditions and pollutant loads. Past modelling studies have shown the complex hydrodynamics of the lake. Here, we are following a simplified approach by using a less computational time consuming vertical 1D-model to simulate the hydrodynamics and the ecological interactions of the system by coupling the General Lake Model to the Aquatic Ecodynamics Model Library 2. For calibration of the multidimensional parameter space we applied the Covariance Matrix Adaption-Evolution Strategy algorithm. The model is able to sufficiently replicate the vertical field temperature profiles of Lake Tegel as well as to simulate similar concentration ranges of phosphate, dissolved oxygen and nitrate. The calibrated model is used to run an uncertainty analysis by sampling the simulated data within the meaning of the Metropolis-Hastings algorithm. Finally, we are evaluating different scenarios: (1) changing air temperatures, precipitation and wind speed due to effects of climate change, (2) decreased discharges into the lake due to bypassing treated effluents into a near stream instead of Lake Tegel, and (3

  13. A coupled phylogeographical and species distribution modelling approach recovers the demographical history of a Neotropical seasonally dry forest tree species.

    Science.gov (United States)

    Collevatti, Rosane G; Terribile, Levi Carina; Lima-Ribeiro, Matheus S; Nabout, João C; de Oliveira, Guilherme; Rangel, Thiago F; Rabelo, Suelen G; Diniz-Filho, Jose A F

    2012-12-01

    We investigated here the demographical history of Tabebuia impetiginosa (Bignoniaceae) to understand the dynamics of the disjunct geographical distribution of South American seasonally dry forests (SDFs), based on coupling an ensemble approach encompassing hindcasting species distribution modelling and statistical phylogeographical analysis. We sampled 17 populations (280 individuals) in central Brazil and analysed the polymorphisms at chloroplast (trnS-trnG, psbA-trnH, and ycf6-trnC intergenic spacers) and nuclear (ITS nrDNA) genomes. Phylogenetic analyses based on median-joining network showed no haplotype sharing among population but strong evidence of incomplete lineage sorting. Coalescent analyses showed historical constant populations size, negligible gene flow among populations, and an ancient time to most recent common ancestor dated from ~4.7 ± 1.1 Myr BP. Most divergences dated from the Lower Pleistocene, and no signal of important population size reduction was found in coalescent tree and tests of demographical expansion. Demographical scenarios were built based on past geographical range dynamic models, using two a priori biogeographical hypotheses ('Pleistocene Arc' and 'Amazonian SDF expansion') and on two additional hypotheses suggested by the palaeodistribution modelling built with several algorithms for distribution modelling and palaeoclimatic data. The simulation of these demographical scenarios showed that the pattern of diversity found so far for T. impetiginosa is in consonance with a palaeodistribution expansion during the last glacial maximum (LGM, 21 kyr BP), strongly suggesting that the current disjunct distribution of T. impetiginosa in SDFs may represent a climatic relict of a once more wide distribution.

  14. Mode-coupling approach to polymer diffusion in an unentangled melt. II. The effect of viscoelastic hydrodynamic interactions

    Science.gov (United States)

    Farago, J.; Meyer, H.; Baschnagel, J.; Semenov, A. N.

    2012-05-01

    A mode-coupling theory (MCT) version (called hMCT thereafter) of a recently presented theory [Farago, Meyer, and Semenov, Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.107.178301 107, 178301 (2011)] is developed to describe the diffusional properties of a tagged polymer in a melt. The hMCT accounts for the effect of viscoelastic hydrodynamic interactions (VHIs), that is, a physical mechanism distinct from the density-based MCT (dMCT) described in the first paper of this series. The two versions of the MCT yield two different contributions to the asymptotic behavior of the center-of-mass velocity autocorrelation function (c.m. VAF). We show that in most cases the VHI mechanism is dominant; for long chains and prediffusive times it yields a negative tail ∝-N-1/2t-3/2 for the c.m. VAF. The case of non-momentum-conserving dynamics (Langevin or Monte Carlo) is discussed as well. It generally displays a distinctive behavior with two successive relaxation stages: first -N-1t-5/4 (as in the dMCT approach), then -N-1/2t-3/2. Both the amplitude and the duration of the first t-5/4 stage crucially depend on the Langevin friction parameter γ. All results are also relevant for the early time regime of entangled melts. These slow relaxations of the c.m. VAF, thus account for the anomalous subdiffusive regime of the c.m. mean square displacement widely observed in numerical and experimental works.

  15. A Multi-Level Approach to Modeling Rapidly Growing Mega-Regions as a Coupled Human-Natural System

    Science.gov (United States)

    Koch, J. A.; Tang, W.; Meentemeyer, R. K.

    2013-12-01

    The FUTure Urban-Regional Environment Simulation (FUTURES) integrates information on nonstationary drivers of land change (per capita land area demand, site suitability, and spatial structure of conversion events) into spatial-temporal projections of changes in landscape patterns (Meentemeyer et al., 2013). One striking feature of FUTURES is its patch-growth algorithm that includes feedback effects of former development events across several temporal and spatial scales: cell-level transition events are aggregated into patches of land change and their further growth is based on empirically derived parameters controlling its size, shape, and dispersion. Here, we augment the FUTURES modeling framework by expanding its multilevel structure and its representation of human decision making. The new modeling framework is hierarchically organized as nested subsystems including the latest theory on telecouplings in coupled human-natural systems (Liu et al., 2013). Each subsystem represents a specific level of spatial scale and embraces agents that have decision making authority at a particular level. The subsystems are characterized with regard to their spatial representation and are connected via flows of information (e.g. regulations and policies) or material (e.g. population migration). To provide a modeling framework that is applicable to a wide range of settings and geographical regions and to keep it computationally manageable, we implement a 'zooming factor' that allows to enable or disable subsystems (and hence the represented processes), based on the extent of the study region. The implementation of the FUTURES modeling framework for a specific case study follows the observational modeling approach described in Grimm et al. (2005), starting from the analysis of empirical data in order to capture the processes relevant for specific scales and to allow a rigorous calibration and validation of the model application. In this paper, we give an introduction to the basic

  16. Coupling coefficients for coupled-cavity lasers

    Energy Technology Data Exchange (ETDEWEB)

    Lang, R.J.; Yariv, A.

    1987-03-01

    The authors derive simple, analytic formulas for the field coupling coefficients in a two-section coupled-cavity laser using a local field rate equation treatment. They show that there is a correction to the heuristic formulas based on power flow calculated by Marcuse; the correction is in agreement with numerical calculations from a coupled-mode approach.

  17. An approach to the approximation of common coupled fixed points of contractive maps in metric-type spaces

    Directory of Open Access Journals (Sweden)

    Hallowed Olaoluwa

    2015-01-01

    Full Text Available In this research work, some results on the existence and approximation of common coupled fixed points of contractive maps in cone metric spaces are unified and generalized based on a new method.

  18. A Non-Hermitian Approach to Non-Linear Switching Dynamics in Coupled Cavity-Waveguide Systems

    DEFF Research Database (Denmark)

    Heuck, Mikkel; Kristensen, Philip Trøst; Mørk, Jesper

    2012-01-01

    We present a non-Hermitian perturbation theory employing quasi-normal modes to investigate non-linear all-optical switching dynamics in a photonic crystal coupled cavity-waveguide system and compare with finite-difference-time-domain simulations.......We present a non-Hermitian perturbation theory employing quasi-normal modes to investigate non-linear all-optical switching dynamics in a photonic crystal coupled cavity-waveguide system and compare with finite-difference-time-domain simulations....

  19. Coupled Higgs field equation and Hamiltonian amplitude equation: Lie classical approach and (′/)-expansion method

    Indian Academy of Sciences (India)

    Sachin Kumar; K Singh; R K Gupta

    2012-07-01

    In this paper, coupled Higgs field equation are studied using the Lie classical method. Symmetry reductions and exact solutions are reported for Higgs equation and Hamiltonian amplitude equation. We also establish the travelling wave solutions involving parameters of the coupled Higgs equation and Hamiltonian amplitude equation using (′/)-expansion methodc, where = () satisfies a second-order linear ordinary differential equation (ODE). The travelling wave solutions expressed by hyperbolic, trigonometric and the rational functions are obtained.

  20. a System Dynamics Approach for Looking at the Human and Environmental Interactions of Community-Based Irrigation Systems in New Mexico

    Science.gov (United States)

    Ochoa, C. G.; Tidwell, V. C.

    2012-12-01

    In the arid southwestern United States community water management systems have adapted to cope with climate variability and with socio-cultural and economic changes that have occurred since the establishment of these systems more than 300 years ago. In New Mexico, the community-based irrigation systems were established by Spanish settlers and have endured climate variability in the form of low levels of precipitation and have prevailed over important socio-political changes including the transfer of territory between Spain and Mexico, and between Mexico and the United States. Because of their inherent nature of integrating land and water use with society involvement these community-based systems have multiple and complex economic, ecological, and cultural interactions. Current urban population growth and more variable climate conditions are adding pressure to the survival of these systems. We are conducting a multi-disciplinary research project that focuses on characterizing these intrinsically complex human and natural interactions in three community-based irrigation systems in northern New Mexico. We are using a system dynamics approach to integrate different hydrological, ecological, socio-cultural and economic aspects of these three irrigation systems. Coupled with intensive field data collection, we are building a system dynamics model that will enable us to simulate important linkages and interactions between environmental and human elements occurring in each of these water management systems. We will test different climate variability and population growth scenarios and the expectation is that we will be able to identify critical tipping points of these systems. Results from this model can be used to inform policy recommendations relevant to the environment and to urban and agricultural land use planning in the arid southwestern United States.

  1. RAPID DETERMINATION OF ACTINIDES IN URINE BY INDUCTIVELY-COUPLED PLASMA MASS SPECTROMETRY AND ALPHA SPECTROMETRY: A HYBRID APPROACH

    Energy Technology Data Exchange (ETDEWEB)

    Maxwell, S.; Jones, V.

    2009-05-27

    A new rapid separation method that allows separation and preconcentration of actinides in urine samples was developed for the measurement of longer lived actinides by inductively coupled plasma mass spectrometry (ICP-MS) and short-lived actinides by alpha spectrometry; a hybrid approach. This method uses stacked extraction chromatography cartridges and vacuum box technology to facilitate rapid separations. Preconcentration, if required, is performed using a streamlined calcium phosphate precipitation. Similar technology has been applied to separate actinides prior to measurement by alpha spectrometry, but this new method has been developed with elution reagents now compatible with ICP-MS as well. Purified solutions are split between ICP-MS and alpha spectrometry so that long- and short-lived actinide isotopes can be measured successfully. The method allows for simultaneous extraction of 24 samples (including QC samples) in less than 3 h. Simultaneous sample preparation can offer significant time savings over sequential sample preparation. For example, sequential sample preparation of 24 samples taking just 15 min each requires 6 h to complete. The simplicity and speed of this new method makes it attractive for radiological emergency response. If preconcentration is applied, the method is applicable to larger sample aliquots for occupational exposures as well. The chemical recoveries are typically greater than 90%, in contrast to other reported methods using flow injection separation techniques for urine samples where plutonium yields were 70-80%. This method allows measurement of both long-lived and short-lived actinide isotopes. 239Pu, 242Pu, 237Np, 243Am, 234U, 235U and 238U were measured by ICP-MS, while 236Pu, 238Pu, 239Pu, 241Am, 243Am and 244Cm were measured by alpha spectrometry. The method can also be adapted so that the separation of uranium isotopes for assay is not required, if uranium assay by direct dilution of the urine sample is preferred instead

  2. Gyroscopes orbiting black holes: A frequency-domain approach to precession and spin-curvature coupling for spinning bodies on generic Kerr orbits

    Science.gov (United States)

    Ruangsri, Uchupol; Vigeland, Sarah J.; Hughes, Scott A.

    2016-08-01

    A small body orbiting a black hole follows a trajectory that, at leading order, is a geodesic of the black hole spacetime. Much effort has gone into computing "self-force" corrections to this motion, arising from the small body's own contributions to the system's spacetime. Another correction to the motion arises from coupling of the small body's spin to the black hole's spacetime curvature. Spin-curvature coupling drives a precession of the small body, and introduces a "force" (relative to the geodesic) which shifts the small body's worldline. These effects scale with the small body's spin at leading order. In this paper, we show that the equations which govern spin-curvature coupling can be analyzed with a frequency-domain decomposition, at least to leading order in the small body's spin. We show how to compute the frequency of precession along generic orbits, and how to describe the small body's precession and motion in the frequency domain. We illustrate this approach with a number of examples. This approach is likely to be useful for understanding spin coupling effects in the extreme mass ratio limit, and may provide insight into modeling spin effects in the strong field for nonextreme mass ratios.

  3. Dynamic etching of soluble surface layers with on-line inductively coupled plasma mass spectrometry detection - a novel approach for determination of complex metal oxide surface cation stoichiometry

    OpenAIRE

    Limbeck, A; Rupp, GM; M. Kubicek; Tellez, H.; Druce, J; Ishihara, T.; Kilner, JA; Fleig, J.

    2016-01-01

    In this work, an innovative approach for determining the surface stoichiometry of complex metal oxide (CMO) thin films is presented. The procedure is based on treatment of the sample surface with different etching solutions, followed by on-line analysis of the derived eluates using inductively coupled plasma ? mass spectrometry (ICP-MS). Via consecutive treatment of the sample surface with water and diluted HCl, a differentiation between water soluble and acid soluble parts of near surface re...

  4. Comparison of different coupling CFD–STH approaches for pre-test analysis of a TALL-3D experiment

    Energy Technology Data Exchange (ETDEWEB)

    Papukchiev, Angel, E-mail: angel.papukchiev@grs.de [Gesellschaft fuer Anlagen- und Reaktorsicherheit (GRS) mbH, Garching n. Munich (Germany); Jeltsov, Marti; Kööp, Kaspar; Kudinov, Pavel [KTH Royal Institute of Technology, Stockholm (Sweden); Lerchl, Georg [Gesellschaft fuer Anlagen- und Reaktorsicherheit (GRS) mbH, Garching n. Munich (Germany)

    2015-08-15

    Highlights: • Thermal-hydraulic system codes and CFD tools are coupled. • Pre-test calculations for the TALL-3D facility are performed. • Complex flow and heat transfer phenomena are modeled. • Comparative analyses have been performed. - Abstract: The system thermal-hydraulic (STH) code ATHLET was coupled with the commercial 3D computational fluid dynamics (CFD) software package ANSYS CFX to improve ATHLET simulation capabilities for flows with pronounced 3D phenomena such as flow mixing and thermal stratification. Within the FP7 European project THINS (Thermal Hydraulics of Innovative Nuclear Systems), validation activities for coupled thermal-hydraulic codes are being carried out. The TALL-3D experimental facility, operated by KTH Royal Institute of Technology in Stockholm, is designed for thermal-hydraulic experiments with lead-bismuth eutectic (LBE) coolant at natural and forced circulation conditions. GRS carried out pre-test simulations with ATHLET–ANSYS CFX for the TALL-3D experiment T01, while KTH scientists perform these analyses with the coupled code RELAP5/STAR CCM+. In the experiment T01 the main circulation pump is stopped, which leads to interesting thermal-hydraulic transient with local 3D phenomena. In this paper, the TALL-3D behavior during T01 is analyzed and the results of the coupled pre-test calculations, performed by GRS (ATHLET–ANSYS CFX) and KTH (RELAP5/STAR CCM+) are directly compared.

  5. Normal-State Properties of a Unitary Bose-Fermi Mixture: A Combined Strong-Coupling Approach with Universal Thermodynamics

    Science.gov (United States)

    Kharga, Digvijay; Tajima, Hiroyuki; van Wyk, Pieter; Inotani, Daisuke; Ohashi, Yoji

    2017-07-01

    We theoretically investigate normal-state properties of a unitary Bose-Fermi mixture. Including strong hetero-pairing fluctuations, we evaluate the Bose and Fermi chemical potential, internal energy, pressure, entropy, as well as specific heat at constant volume CV, within the framework of a combined strong-coupling theory with exact thermodynamic identities. We show that hetero-pairing fluctuations at the unitarity cause non-monotonic temperature dependence of CV, being qualitatively different from the monotonic behavior of this quantity in the weak- and strong-coupling limit. On the other hand, such an anomalous behavior is not seen in the other quantities. Our results indicate that the specific heat CV, which has recently become observable in cold atom physics, is a useful quantity for understanding strong-coupling aspects of this quantum system.

  6. GW approach to electron-electron interactions within the Anderson impurity model: Kondo correlated quantum transport through two coupled molecules

    Science.gov (United States)

    Aksu, H.; Goker, A.

    2017-03-01

    We invoke the nonequilibrium self-consistent GW method within the Anderson impurity model to investigate the dynamical effects occurring in a nanojunction comprised of two coupled molecules. Contrary to the previous single impurity model calculations based on the GW approximation, we observe that the density of states manages to capture both the Kondo resonance and the Breit-Wigner resonances associated with the HOMO and LUMO levels of the molecule. Moreover, the prominence of the Kondo resonance grows dramatically upon switching from the intermediate to the weak coupling regime involving large U / Γ values. The conductance is calculated as a function of the HOMO level and the applied bias across the molecular nanojunction. Calculated conductance curves deviate from the monotonic decay behaviour as a function of the bias when the half-filling condition is not met. The importance of the effect of the molecule-molecule coupling for the electron transport phenomena is also investigated.

  7. A new numerical approach of coupled modeling for solid deformation and gas leak flow in multi-coal-seams

    Institute of Scientific and Technical Information of China (English)

    SUN Pei-de; GUO Mao-xin

    2005-01-01

    From the viewpoint of interaction mechanics for solid and gas, a coupled mathematical model was presented for solid coal/rock deformation and gas leak flow in parallel deformable coal seams. Numerical solutions using the SIP (Strong Implicit Procedure) method to the coupled mathematical model for double parallel coal seams were also developed in detail. Numerical simulations for the prediction of the safety range using protection layer mining were performed with experimental data from a mine with potential danger of coal/gas outbursts. Analyses show that the numerical simulation results are consistent with the measured data in situ.

  8. Socio-Ecohydrologic Agents And Services: Integrating Human And Natural Components To Address Coupled System Resilience

    Science.gov (United States)

    Pavao-zuckerman, M.; Pope, A.; Chan, D.; Curl, K.; Gimblett, H. R.; Hough, M.; House-Peters, L.; Lee, R.; Scott, C. A.

    2012-12-01

    Riparian corridors in arid regions are highly valued for their relative scarcity, and because healthy riparian systems support high levels of biodiversity, can meet human demand for water and water-related resources and functions. Our team is taking a transdiciplinary social-ecological systems approach to assessing riparian corridor resilience in two watersheds (the San Pedro River in USA and Mexico, and the Rio San Miguel in Mexico) through a project funded by the NSF CNH program ("Strengthening Resilience of Arid Region Riparian Corridors"). Multiple perspectives are integrated in the project, including hydrology, ecology, institutional dynamics, and decision making (at the level of both policy and individual choice), as well as the perspectives of various stakeholder groups and individuals in the watersheds. Here we discuss initial findings that center around linking changes in ecohydrology and livelihoods related to decisions in response to climatic, ecological, and social change. The research team is implementing two approaches to integrate the disparate disciplines participating in the research (and the varied perspectives among the stakeholders in this binational riparian context): (1) ecosystem service assessment, and (2) agent based model simulation. We are developing an ecosystem service perspective that provides a bridge between ecological dynamics in the landscape and varied stakeholder perspectives on the implications of ecohydrology for well-being (economic, cultural, ecological). Services are linked on one hand to the spatial patterns of traits of individuals within species (allowing a more predictive application of ecosystem services as they vary with community change in time), and to stakeholder perspectives (facilitating integration of ecosystem services into our understanding of decision making processes) in a case study in the San Pedro River National Conservation Area. The agent- based model (ABM) approach incorporates the influence of human

  9. First-principles approach to the dynamic magnetoelectric couplings for the non-reciprocal directional dichroism in BiFeO3

    Science.gov (United States)

    Lee, Jun Hee; Kézsmáki, István; Fishman, Randy S.

    2016-04-01

    Due to the complicated magnetic and crystallographic structures of BiFeO3, its magnetoelectric (ME) couplings and microscopic model Hamiltonian remain poorly understood. By employing a first-principles approach, we uncover all possible ME couplings associated with the spin-current (SC) and exchange-striction (ES) polarizations, and construct an appropriate Hamiltonian for the long-range spin-cycloid in BiFeO3. First-principles calculations are used to understand the microscopic origins of the ME couplings. We find that inversion symmetries broken by ferroelectric and antiferroelectric distortions induce the SC and the ES polarizations, which cooperatively produce the dynamic ME effects in BiFeO3. A model motivated by first principles reproduces the absorption difference of counter-propagating light beams called non-reciprocal directional dichroism. The current paper focuses on the spin-driven (SD) polarizations produced by a dynamic electric field, i.e. the dynamic ME couplings. Due to the inertial properties of Fe, the dynamic SD polarizations differ significantly from the static SD polarizations. Our systematic approach can be generally applied to any multiferroic material, laying the foundation for revealing hidden ME couplings on the atomic scale and for exploiting optical ME effects in the next generation of technological devices such as optical diodes. This manuscript has been written by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the US Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan.

  10. Are Mindfulness and Self-Compassion Related to Psychological Distress and Communication in Couples Facing Lung Cancer? A Dyadic Approach.

    Science.gov (United States)

    Schellekens, Melanie P J; Karremans, Johan C; van der Drift, Miep A; Molema, Johan; van den Hurk, Desiree G M; Prins, Judith B; Speckens, Anne E M

    2017-01-01

    Lung cancer patients and their spouses report high rates of distress. Due to the increasing popularity of and evidence for mindfulness-based interventions in cancer, mindfulness and self-compassion have been identified as potentially helpful skills when coping with cancer. This dyadic study examined how mindfulness and self-compassion are related to psychological distress and communication about cancer in couples facing lung cancer. Using the actor-partner interdependence model, self-reported mindfulness, self-compassion, psychological distress and communication about cancer were analyzed in a cross-sectional sample of 88 couples facing lung cancer. Regarding psychological distress, no difference was found between patients and spouses. In both partners, own levels of mindfulness (B = -0.19, p = .002) and self-compassion (B = -0.45, p mindfulness was not. A trend showed that mindfulness of the partner was related to more open communication in the individual (B = 0.01, p = .080). These findings give a first indication that mindfulness and self-compassion skills may go beyond the individual and could impact couple functioning. Future research should examine whether couples facing (lung) cancer may benefit from programs in which mindfulness and self-compassion are cultivated.

  11. An Indirect Mixed-Sensitivity Approach to Microgravity Vibration Isolation: The Exploitation of Kinematic Coupling In Frequency-Weighting Design-Filter Selections

    Science.gov (United States)

    Hampton, R. David; Whorton, Mark S.

    2000-01-01

    Many space science experiments need an active isolation system to provide them with the requisite microgravity environment. The isolation systems planned for use with the International Space Station have been appropriately modeled using relative position, relative velocity, and acceleration states. In theory, frequency design filters can be applied to these state-space models, in order to develop optimal H, or mixed-norm controllers with desired stability- and performance characteristics. In practice. however, the kinematic coupling among the various states can lead, through the associated frequency-weighting-filters, to conflicting demands on the Riccati design "machinery." The results can be numerically ill-conditioned regulator and estimator Riccati equations and/or reduced intuition in the design process. In addition, kinematic coupling can result in a redundancy in the demands imposed by the frequency weights. Failure properly to account for this type of coupling can lead to an unnecessary increase in controller dimensionality and, in turn, controller complexity. This paper suggests a rational approach to the assignment of frequency weighting design filters, in the presence of the kinematic coupling among states that exists in the microgravity vibration isolation problem.

  12. Fractional magnetization plateaus of the spin-1/2 Heisenberg orthogonal-dimer chain: Strong-coupling approach developed from the exactly solved Ising-Heisenberg model

    Science.gov (United States)

    Verkholyak, Taras; Strečka, Jozef

    2016-10-01

    The spin-1/2 Heisenberg orthogonal-dimer chain is considered within the perturbative strong-coupling approach, which is developed from the exactly solved spin-1/2 Ising-Heisenberg orthogonal-dimer chain with the Heisenberg intradimer and the Ising interdimer couplings. Although the spin-1/2 Ising-Heisenberg orthogonal-dimer chain exhibits just intermediate plateaus at zero, one-quarter, and one-half of the saturation magnetization, the perturbative treatment up to second order stemming from this exactly solvable model additionally corroborates the fractional one-third plateau as well as the gapless Luttinger spin-liquid phase. It is evidenced that the approximate results obtained from the strong-coupling approach are in an excellent agreement with the state-of-the-art numerical data obtained for the spin-1/2 Heisenberg orthogonal-dimer chain within the exact diagonalization and density-matrix renormalization group method. The nature of individual quantum ground states is comprehensively studied within the developed perturbation theory.

  13. Performance of plane-wave-based LDA+U and GGA+U approaches to describe magnetic coupling in molecular systems.

    Science.gov (United States)

    Rivero, Pablo; Loschen, Christoph; Moreira, Ibério De P R; Illas, Francesc

    2009-11-15

    This work explores the performance of periodic plane wave density functional theory calculations with an on-site Coulomb correction to the standard LDA and GGA exchange-correlation potential--commonly used to describe strongly correlated solids--in describing the magnetic coupling constant of a series of molecular compounds representative of dinuclear Cu complexes and of organic diradicals. The resulting LDA+U or GGA+U formalisms, lead to results comparable to experiment and to those obtained by means of standard hybrid functionals provided that the value of the U parameter is adequately chosen. Hence, these methods offer an alternative efficient computational scheme to correct LDA and GGA approaches to adequately describe the electronic structure and magnetic coupling in large molecular magnetic systems, although at the expenses of introducing an empirical (U) parameter. For all investigated copper dinuclear systems, the LDA+U and GGA+U approaches lead to an improvement in the description of magnetic properties over the original LDA and GGA schemes with an accuracy similar to that arising from the hybrid B3LYP functional, by increasing the on-site Coulomb repulsion with a moderate U value. Nevertheless, the introduction of an arbitrary U value in the 0-10 eV range most often provides the correct ground-state spin distribution and the correct sign of the magnetic coupling constant.

  14. Effects of system-bath coupling on a photosynthetic heat engine: A polaron master-equation approach

    Science.gov (United States)

    Qin, M.; Shen, H. Z.; Zhao, X. L.; Yi, X. X.

    2017-07-01

    Stimulated by suggestions of quantum effects in energy transport in photosynthesis, the fundamental principles responsible for the near-unit efficiency of the conversion of solar to chemical energy became active again in recent years. Under natural conditions, the formation of stable charge-separation states in bacteria and plant reaction centers is strongly affected by the coupling of electronic degrees of freedom to a wide range of vibrational motions. These inspire and motivate us to explore the effects of the environment on the operation of such complexes. In this paper, we apply the polaron master equation, which offers the possibilities to interpolate between weak and strong system-bath coupling, to study how system-bath couplings affect the exciton-transfer processes in the Photosystem II reaction center described by a quantum heat engine (QHE) model over a wide parameter range. The effects of bath correlation and temperature, together with the combined effects of these factors are also discussed in detail. We interpret these results in terms of noise-assisted transport effect and dynamical localization, which correspond to two mechanisms underpinning the transfer process in photosynthetic complexes: One is resonance energy transfer and the other is the dynamical localization effect captured by the polaron master equation. The effects of system-bath coupling and bath correlation are incorporated in the effective system-bath coupling strength determining whether noise-assisted transport effect or dynamical localization dominates the dynamics and temperature modulates the balance of the two mechanisms. Furthermore, these two mechanisms can be attributed to one physical origin: bath-induced fluctuations. The two mechanisms are manifestations of the dual role played by bath-induced fluctuations depending on the range of parameters. The origin and role of coherence are also discussed. It is the constructive interplay between noise and coherent dynamics, rather

  15. Motion synchronization of dual-cylinder pneumatic servo systems with integration of adaptive robust control and cross-coupling approach

    Institute of Scientific and Technical Information of China (English)

    De-yuan MENG; Guo-liang TAO; Ai-min LI; Wei LI

    2014-01-01

    We investigate motion synchronization of dual-cylinder pneumatic servo systems and develop an adaptive robust synchronization controller. The proposed controller incorporates the cross-coupling technology into the integrated direct/indirect adaptive robust control (DIARC) architecture by feeding back the coupled position errors, which are formed by the trajectory tracking errors of two cylinders and the synchronization error between them. The controller employs an online recursive least squares estimation algorithm to obtain accurate estimates of model parameters for reducing the extent of parametric uncertainties, and uses a robust control law to attenuate the effects of parameter estimation errors, unmodeled dynamics, and disturbances. Therefore, asymptotic convergence to zero of both trajectory tracking and synchronization errors can be guaranteed. Experimental results verify the effectiveness of the proposed controller.

  16. Coupling damage and reliability model of low-cycle fatigue and high energy impact based on the local stress-strain approach

    Institute of Scientific and Technical Information of China (English)

    Chen Hongxia; Chen Yunxia; Yang Zhou

    2014-01-01

    Fatigue induced products generally bear fatigue loads accompanied by impact processes, which reduces their reliable life rapidly. This paper introduces a reliability assessment model based on a local stress-strain approach considering both low-cycle fatigue and high energy impact loads. Two coupling relationships between fatigue and impact are given with effects of an impact process on fatigue damage and effects of fatigue damage on impact performance. The analysis of the former modifies the fatigue parameters and the Manson-Coffin equation for fatigue life based on material theories. On the other hand, the latter proposes the coupling variables and the difference of fracture toughness caused by accumulative fatigue damage. To form an overall reliability model including both fatigue failure and impact failure, a competing risk model is developed. A case study of an actuator cylinder is given to validate this method.

  17. Two-photon excited fluorescence from higher electronic states of chlorophylls in photosynthetic antenna complexes a new approach to detect strong excitonic chlorophyll a/b coupling

    CERN Document Server

    Leupold, D; Ehlert, J; Irrgang, K D; Renger, G; Lokstein, H

    2002-01-01

    Stepwise two-photon excitation of chlorophyll a and b in the higher plant main light-harvesting complex (LHC II) and the minor complex CP29 (as well as in organic solution) with 100-fs pulses in the Q/sub y/ region results in a weak blue fluorescence. The dependence of the spectral shape of the blue fluorescence on excitation wavelength offers a new approach to elucidate the long-standing problem of the origin of spectral "chlorophyll forms" in pigment-protein complexes, in particular the characterization of chlorophyll a/b-heterodimers. As a first result we present evidence for the existence of strong chlorophyll a/b-interactions (excitonically coupled transitions at 650 and 680 nm) in LHC II at ambient temperature. In comparison with LHC II, the experiments with CP29 provide further evidence that the lowest energy chlorophyll a transition (at ~680 nm) is not excitonically coupled to chlorophyll b. (22 refs).

  18. Novel RNAi-mediated approach to G protein-coupled receptor deorphanization: proof of principle and characterization of a planarian 5-HT receptor.

    Directory of Open Access Journals (Sweden)

    Mostafa Zamanian

    Full Text Available G protein-coupled receptors (GPCRs represent the largest known superfamily of membrane proteins extending throughout the Metazoa. There exists ample motivation to elucidate the functional properties of GPCRs given their role in signal transduction and their prominence as drug targets. In many target organisms, these efforts are hampered by the unreliable nature of heterologous receptor expression platforms. We validate and describe an alternative loss-of-function approach for ascertaining the ligand and G protein coupling properties of GPCRs in their native cell membrane environment. Our efforts are focused on the phylum Platyhelminthes, given the heavy health burden exacted by pathogenic flatworms, as well as the role of free-living flatworms as model organisms for the study of developmental biology. RNA interference (RNAi was used in conjunction with a biochemical endpoint assay to monitor cAMP modulation in response to the translational suppression of individual receptors. As proof of principle, this approach was used to confirm the neuropeptide GYIRFamide as the cognate ligand for the planarian neuropeptide receptor GtNPR-1, while revealing its endogenous coupling to Gα(i/o. The method was then extended to deorphanize a novel Gα(s-coupled planarian serotonin receptor, DtSER-1. A bioinformatics protocol guided the selection of receptor candidates mediating 5-HT-evoked responses. These results provide functional data on a neurotransmitter central to flatworm biology, while establishing the great potential of an RNAi-based deorphanization protocol. Future work can help optimize and adapt this protocol for higher-throughput platforms as well as other phyla.

  19. Coupling strength versus coupling impact in nonidentical bidirectionally coupled dynamics

    Science.gov (United States)

    Laiou, Petroula; Andrzejak, Ralph G.

    2017-01-01

    The understanding of interacting dynamics is important for the characterization of real-world networks. In general, real-world networks are heterogeneous in the sense that each node of the network is a dynamics with different properties. For coupled nonidentical dynamics symmetric interactions are not straightforwardly defined from the coupling strength values. Thus, a challenging issue is whether we can define a symmetric interaction in this asymmetric setting. To address this problem we introduce the notion of the coupling impact. The coupling impact considers not only the coupling strength but also the energy of the individual dynamics, which is conveyed via the coupling. To illustrate this concept, we follow a data-driven approach by analyzing signals from pairs of coupled model dynamics using two different connectivity measures. We find that the coupling impact, but not the coupling strength, correctly detects a symmetric interaction between pairs of coupled dynamics regardless of their degree of asymmetry. Therefore, this approach allows us to reveal the real impact that one dynamics has on the other and hence to define symmetric interactions in pairs of nonidentical dynamics.

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

    Science.gov (United States)

    Blöcher, Johanna; Kuraz, Michal

    2017-04-01

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

  1. Matrix elements in the coupled-cluster approach - With application to low-lying states in Li

    Science.gov (United States)

    Martensson-Pendrill, Ann-Marie; Ynnerman, Anders

    1990-01-01

    A procedure is suggested for evaluating matrix elements of an operator between wavefunctions in the coupled-cluster form. The use of the exponential ansatz leads to compact exponential expressions also for matrix elements. Algorithms are developed for summing all effects of one-particle clusters and certain chains of two-particle clusters (containing the well-known random-phase approximation as a subset). The treatment of one-particle perturbations in single valence states is investigated in detail. As examples the oscillator strength for the 2s-2p transition in Li as well as the hyperfine structure for the two states are studied and compared to earlier work.

  2. π-Helicenes truncated to a minimum: access through a domino approach involving multiple carbopalladations and a Stille coupling.

    Science.gov (United States)

    Milde, Bastian; Leibeling, Markus; Pawliczek, Martin; Grunenberg, Jörg; Jones, Peter G; Werz, Daniel B

    2015-01-19

    A novel type of π-helicenes is reported, in which the π-system is truncated to an all-s-cis all-Z oligoene chain. A domino sequence was developed, consisting of up to four consecutive carbopalladation reactions and a terminal Stille cross-coupling, to generate these entities in one step from the respective linear oligoynes. Despite the minimal π-system, very high optical rotation values were encountered for the single enantiomers. X-ray crystallography confirmed their screw-shaped structure. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Tandem Affinity Purification Approach Coupled to Mass Spectrometry to Identify Post-translational Modifications of Histones Associated with Chromatin-Binding Proteins.

    Science.gov (United States)

    Beyer, Sophie; Robin, Philippe; Ait-Si-Ali, Slimane

    2017-01-01

    Protein purification by tandem affinity purification (TAP)-tag coupled to mass spectrometry analysis is usually used to reveal protein complex composition. Here we describe a TAP-tag purification of chromatin-bound proteins along with associated nucleosomes, which allow exhaustive identification of protein partners. Moreover, this method allows exhaustive identification of the post-translational modifications (PTMs) of the associated histones. Thus, in addition to partner characterization, this approach reveals the associated epigenetic landscape that can shed light on the function and properties of the studied chromatin-bound protein.

  4. Modification of PTFE nanopowder by controlled electron beam irradiation: A useful approach for the development of PTFE coupled EPDM compounds

    Directory of Open Access Journals (Sweden)

    2008-04-01

    Full Text Available Low-temperature reactive mixing of controlled electron beam modified Polytetrafluoroethylene (PTFE nanopowder with Ethylene-Propylene-Diene-Monomer (EPDM rubber produced PTFE coupled EPDM rubber compounds with desired physical properties. The radiation-induced chemical alterations in PTFE nanopowder, determined by electron spin resonance (ESR and Fourier transform infrared (FTIR spectroscopy, showed increasing concentration of radicals and carboxylic groups (–COOH with increasing irradiation dose. The morphological variations of the PTFE nanopowder including its decreasing mean agglomerate size with the absorbed dose was investigated by particle size and scanning electron microscopy (SEM analysis. With increasing absorbed dose the wettability of the modified PTFE nanopowder determined by contact angle method increased in accordance with the (–COOH concentration. Transmission electron microscopy (TEM showed that modified PTFE nanopowder is obviously enwrapped by EPDM. This leads to a characteristic compatible interphase around the modified PTFE. Crystallization studies by differential scanning calorimetry (DSC also revealed the existence of a compatible interphase in the modified PTFE coupled EPDM.

  5. A novel approach for in vitro studies applying electrical fields to cell cultures by transformer-like coupling.

    Science.gov (United States)

    Hess, R; Neubert, H; Seifert, A; Bierbaum, S; Hart, D A; Scharnweber, D

    2012-12-01

    The purpose of this study was to develop a new apparatus for in vitro studies applying low frequency electrical fields to cells without interfering side effects like biochemical reactions or magnetic fields which occur in currently available systems. We developed a non-invasive method by means of the principle of transformer-like coupling where the magnetic field is concentrated in a toroid and, therefore, does not affect the cell culture. Next to an extensive characterization of the electrical field parameters, initial cell culture studies have focused on examining the response of bone marrow-derived human mesenchymal stem cells (MSCs) to pulsed electrical fields. While no significant differences in the proliferation of human MSCs could be detected, significant increases in ALP activity as well as in gene expression of other osteogenic markers were observed. The results indicate that transformer-like coupled electrical fields can be used to influence osteogenic differentiation of human MSCs in vitro and can pose a useful tool in understanding the influence of electrical fields on the cellular and molecular level.

  6. An evaluation of a coupled microstructural approach for the analysis of functionally graded composites via the finite-element method

    Science.gov (United States)

    Pindera, Marek-Jerzy; Dunn, Patrick

    1995-01-01

    A comparison is presented between the predictions of the finite-element analysis and a recently developed higher-order theory for functionally graded materials subjected to a thorough-thickness temperature gradient. In contrast to existing micromechanical theories that utilize classical (i.e., uncoupled) homogenization schemes to calculate micro-level and macro-level stress and displacement fields in materials with uniform or nonuniform fiber spacing (i.e., functionally graded materials), the new theory explicitly couples the microstructural details with the macrostructure of the composite. Previous thermo-elastic analysis has demonstrated that such coupling is necessary when: the temperature gradient is large with respect to the dimension of the reinforcement; the characteristic dimension of the reinforcement is large relative to the global dimensions of the composite and the number of reinforcing fibers or inclusions is small. In these circumstances, the standard micromechanical analyses based on the concept of the representative volume element used to determine average composite properties produce questionable results. The comparison between the predictions of the finite-element method and the higher-order theory presented herein establish the theory's accuracy in predicting thermal and stress fields within composites with a finite number of fibers in the thickness direction subjected to a thorough-thickness thermal gradient.

  7. Assessing of distribution, mobility and bioavailability of exogenous Pb in agricultural soils using isotopic labeling method coupled with BCR approach.

    Science.gov (United States)

    Huang, Zhi-Yong; Xie, Hong; Cao, Ying-Lan; Cai, Chao; Zhang, Zhi

    2014-02-15

    The contamination of Pb in agricultural soils is one of the most important ecological problems, which potentially results in serious health risk on human health through food chain. Hence, the fate of exogenous Pb contaminated in agricultural soils is needed to be deeply explored. By spiking soils with the stable enriched isotopes of (206)Pb, the contamination of exogenous Pb(2+) ions in three agricultural soils sampled from the estuary areas of Jiulong River, China was simulated in the present study, and the distribution, mobility and bioavailability of exogenous Pb in the soils were investigated using the isotopic labeling method coupled with a four-stage BCR (European Community Bureau of Reference) sequential extraction procedure. Results showed that about 60-85% of exogenous Pb was found to distribute in reducible fractions, while the exogenous Pb in acid-extractable fractions was less than 1.0%. After planting, the amounts of exogenous Pb presenting in acid-extractable, reducible and oxidizable fractions in rhizospheric soils decreased by 60-66%, in which partial exogenous Pb was assimilated by plants while most of the metal might transfer downward due to daily watering and applying fertilizer. The results show that the isotopic labeling technique coupled with sequential extraction procedures enables us to explore the distribution, mobility and bioavailability of exogenous Pb contaminated in soils, which may be useful for the further soil remediation. Copyright © 2014 Elsevier B.V. All rights reserved.

  8. Hierarchical equations of motion approach to transport through an Anderson impurity coupled to interacting Luttinger liquid leads

    Science.gov (United States)

    Okamoto, Jun-ichi; Mathey, Ludwig; Härtle, Rainer

    2016-12-01

    We generalize the hierarchical equations of motion method to study electron transport through a quantum dot or molecule coupled to one-dimensional interacting leads that can be described as Luttinger liquids. Such leads can be realized, for example, by quantum wires or fractional quantum Hall edge states. In comparison to noninteracting metallic leads, Luttinger liquid leads involve many-body correlations and the single-particle tunneling density of states shows a power-law singularity at the chemical potential. Using the generalized hierarchical equations of motion method, we assess the importance of the singularity and the next-to-leading order many-body correlations. To this end, we compare numerically converged results with second- and first-order results of the hybridization expansion that is inherent to our method. As a test case, we study transport through a single-level quantum dot or molecule that can be described by an Anderson impurity model. Cotunneling effects turn out to be most pronounced for attractive interactions in the leads or repulsive ones if an excitonic coupling between the dot and the leads is realized. We also find that an interaction-induced negative differential conductance near the Coulomb blockade thresholds is slightly suppressed as compared to a first-order and/or rate equation result. Moreover, we find that the two-particle (n -particle) correlations enter as a second-order (n -order) effect and are, thus, not very pronounced at the high temperatures and parameters that we consider.

  9. An analytical approach for beam loading compensation and excitation of maximum cavity field gradient in a coupled cavity-waveguide system

    Science.gov (United States)

    Kelisani, M. Dayyani; Doebert, S.; Aslaninejad, M.

    2016-08-01

    The critical process of beam loading compensation in high intensity accelerators brings under control the undesired effect of the beam induced fields to the accelerating structures. A new analytical approach for optimizing standing wave accelerating structures is found which is hugely fast and agrees very well with simulations. A perturbative analysis of cavity and waveguide excitation based on the Bethe theorem and normal mode expansion is developed to compensate the beam loading effect and excite the maximum field gradient in the cavity. The method provides the optimum values for the coupling factor and the cavity detuning. While the approach is very accurate and agrees well with simulation software, it massively shortens the calculation time compared with the simulation software.

  10. An analytical approach for beam loading compensation and excitation of maximum cavity field gradient in a coupled cavity-waveguide system

    Energy Technology Data Exchange (ETDEWEB)

    Kelisani, M. Dayyani, E-mail: mdayyani@cern.ch [Institute for Research in Fundamental Sciences (IPM), School of Particles and Accelerators, P.O. Box 19395-5531, Tehran (Iran, Islamic Republic of); European Organization for Nuclear Research (CERN), BE Department, CH-1211 Geneva 23 (Switzerland); Doebert, S. [European Organization for Nuclear Research (CERN), BE Department, CH-1211 Geneva 23 (Switzerland); Aslaninejad, M. [Institute for Research in Fundamental Sciences (IPM), School of Particles and Accelerators, P.O. Box 19395-5531, Tehran (Iran, Islamic Republic of)

    2016-08-21

    The critical process of beam loading compensation in high intensity accelerators brings under control the undesired effect of the beam induced fields to the accelerating structures. A new analytical approach for optimizing standing wave accelerating structures is found which is hugely fast and agrees very well with simulations. A perturbative analysis of cavity and waveguide excitation based on the Bethe theorem and normal mode expansion is developed to compensate the beam loading effect and excite the maximum field gradient in the cavity. The method provides the optimum values for the coupling factor and the cavity detuning. While the approach is very accurate and agrees well with simulation software, it massively shortens the calculation time compared with the simulation software.

  11. Ideal MHD stability spectrum of an arbitrarily flowing cylindrical plasma with a Green's function approach for coupling to the resistive wall using a linear eigenvalue formulation

    Science.gov (United States)

    Smith, S. P.; Jardin, S. C.; Freidberg, J. P.; Guazzotto, L.

    2008-11-01

    The ideal MHD linear stability normal modes and frequencies for a circular cylindrical plasma (having an arbitrary equilibrium flow) interacting with a resistive wall are calculated. Projections of the plasma displacement are expanded as finite elements, using a Galerkin approach to form the inner products. A Green's function approach is taken to couple the perturbed wall currents to the plasma surface perturbations. The standard linear form, φAx=B x, is obtained by introducing an auxiliary variable, u=φξ+iV .∇ξ, and an additional degree of freedom representing the perturbed current in the resistive wall. It is shown that having projections aligned with (or perpendicular to) the equilibrium magnetic field is more important for correctly calculating the slow wave part of the spectrum than having a higher order finite element expansion with non-field-aligned projections. Investigations into the effects of axial and azimuthal flows on the resistive wall mode are also presented.

  12. A coupled melt-freeze temperature index approach in a one-layer model to predict bulk volumetric liquid water content dynamics in snow

    Science.gov (United States)

    Avanzi, Francesco; Yamaguchi, Satoru; Hirashima, Hiroyuki; De Michele, Carlo

    2016-04-01

    Liquid water in snow rules runoff dynamics and wet snow avalanches release. Moreover, it affects snow viscosity and snow albedo. As a result, measuring and modeling liquid water dynamics in snow have important implications for many scientific applications. However, measurements are usually challenging, while modeling is difficult due to an overlap of mechanical, thermal and hydraulic processes. Here, we evaluate the use of a simple one-layer one-dimensional model to predict hourly time-series of bulk volumetric liquid water content in seasonal snow. The model considers both a simple temperature-index approach (melt only) and a coupled melt-freeze temperature-index approach that is able to reconstruct melt-freeze dynamics. Performance of this approach is evaluated at three sites in Japan. These sites (Nagaoka, Shinjo and Sapporo) present multi-year time-series of snow and meteorological data, vertical profiles of snow physical properties and snow melt lysimeters data. These data-sets are an interesting opportunity to test this application in different climatic conditions, as sites span a wide latitudinal range and are subjected to different snow conditions during the season. When melt-freeze dynamics are included in the model, results show that median absolute differences between observations and predictions of bulk volumetric liquid water content are consistently lower than 1 vol%. Moreover, the model is able to predict an observed dry condition of the snowpack in 80% of observed cases at a non-calibration site, where parameters from calibration sites are transferred. Overall, the analysis show that a coupled melt-freeze temperature-index approach may be a valid solution to predict average wetness conditions of a snow cover at local scale.

  13. Three-Dimensional Angular Momentum Projected Relativistic Point-Coupling Approach for Low-Lying Excited States in 24Mg

    Institute of Scientific and Technical Information of China (English)

    Yao Jiang-Ming; Meng Jie; D. Pena Arteaga; P. Ring

    2008-01-01

    A full three-dimensional angular momentum projection on top of a triaxial relativistic mean-field calculation is implemented for the first time. The underlying Lagrangian is a point coupling model and pairing correlations are taken into account by a monopole force. This method is applied for the low-lying excited states in 24Mg. Good agreement with the experimental data is found for the ground state properties. A minimum in the potential energy surface for the 2+ state, with β≈ 0.55, γ≈ 10°, is used as the basis to investigate the rotational energyspectrum as well as the corresponding B(E2) transition probabilities as compared to the available data.

  14. Persistent entanglement in two coupled SQUID rings in the quantum to classical transition - A quantum jumps approach

    CERN Document Server

    Everitt, M J

    2010-01-01

    We explore the quantum-classical crossover of two coupled, identical, superconducting quantum interference device (SQUID) rings. The motivation for this work is based on a series of recent papers. In ~[1] we showed that the entanglement characteristics of chaotic and periodic (entrained) solutions of the Duffing oscillator differed significantly and that in the classical limit entanglement was preserved only in the chaotic-like solutions. However, Duffing oscillators are a highly idealised toy system. Motivated by a wish to explore more experimentally realisable systems we extended our work in [2,3] to an analysis of SQUID rings. In [3] we showed that the two systems share a common feature. That is, when the SQUID ring's trajectories appear to follow (semi) classical orbits entanglement persists. Our analysis in[3] was restricted to the quantum state diffusion unravelling of the master equation - representing unit efficiency heterodyne detection (or ambi-quadrature homodyne detection). Here we show that very ...

  15. New Approach for Evaluating Incomplete and Complete Fusion Cross Sections with Continuum-Discretized Coupled-Channels Method

    CERN Document Server

    Hashimoto, S; Chiba, S; Yahiro, M

    2009-01-01

    We propose a new method for evaluating incomplete and complete fusion cross sections separately using the Continuum-Discretized Coupled-Channels method. This method is applied to analysis of the deuteron induced reaction on a 7Li target up to 50 MeV of the deuteron incident energy. Effects of deuteron breakup on this reaction are explicitly taken into account. Results of the method are compared with those of the Glauber model, and the difference between the two is discussed. It is found that the energy dependence of the incomplete fusion cross sections obtained by the present calculation is almost the same as that obtained by the Glauber model, while for the complete fusion cross section, the two models give markedly different energy dependence. We show also that a prescription for evaluating incomplete fusion cross sections proposed in a previous study gives much smaller result than an experimental value.

  16. Different Modelling Approaches to Coupling Wall and Floor Panels within a Dynamic Finite Element Model of a Lightweight Building

    DEFF Research Database (Denmark)

    Kiel, Nikolaj; Andersen, Lars Vabbersgaard; Niu, Bin

    2012-01-01

    As a result of the increasing interest of constructing environmentally friendly lightweight buildings, analyses of vibrational and acoustical transmission in these buildings have become increasingly important. Structures where vibrational transmission may result in undesirable vibrations....... With the number of modules in the three axial directions defined, wall and floor panels are constructed, placed and coupled in the global model. The core of this modular finite element model consists of connecting the different panels to each other in a rational manner, where the accuracy is as high as possible...... of a similar construction without a skeleton. These parameters are selected in a way where decoupled pseudo-modes of the skeleton are avoided, alongside the insignificant influence of the overall structure achieved with a low mass, small profile, and a relatively low Young's modulus, approximately 1...

  17. New approach to the theory of coupled πNN-NN systems (II). Further elaborations and relativistic extensions

    Science.gov (United States)

    Avishai, Y.; Mizutani, T.

    1980-04-01

    We continue our investigation into the theory of coupled πNN-NN systems in succession of an earlier work, in which practical equations and unitarity have been established for all the pertinent amplitudes. First, the equivalence of our theory with that of Mizutani and Koltun is proved. Then, the question of whether theories which adopt the bound-state picture are appropriate for the description of systems of pions and nucleons is carefully discussed. We also show how the equations should be modified when we include the non-pole contribution to the πN P 11 channel. Finally, we extend our equations to include relativity and show how to arrive at numerically solvable equations, with relativistic invariance guaranteed. In the NN sector, these equations contain the two time orderings of the OPEP in a correct manner.

  18. A microscopic approach based on particle-vibration coupling: application to charge-exchange transitions and multiplets in odd nuclei

    Directory of Open Access Journals (Sweden)

    Colò Gianluca

    2016-01-01

    Full Text Available In this contribution, we shall describe a formalism that goes beyond the simple time-dependent mean field and is based on particle-vibration coupling (PVC. Such a formalism has been developed with the idea of being self-consistent. It makes use of Skyrme effective forces, and has been used for several applications. We will focus on charge-exchange transitions, namely we will show that our model describes well both the Gamow-Teller giant resonance width, and the low-lying transitions associated with β-decay. In this latter case, including PVC produces a significant improvement of the half-lives obtained at mean-field level, and leads to a good agreement with experimental data. We will end by discussing particle-phonon multiplets in odd nuclei.

  19. Charge Transfer Couplings and Excitation Energies From Subsystem DFT: The Ultimate Divide and Conquer Approach to DFT

    Science.gov (United States)

    Pavanello, Michele

    2013-03-01

    The subsystem formulation of DFT known as Frozen Density Embedding (FDE) offers an excellent platform for studying charge transfer reactions in solvated systems, such as biosystems. I present new theory and software development for the calculation of the electronic couplings as well as the charge transfer excitations from FDE derived densities. The method presented scales linearly with the number of non-covalently bound subsystems considered in the calculation. Proof-of-principle calculations of water and ethylene clusters with up to 56 monomers are presented. In addition, DNA oligomers radical cations, including donor-acceptor, donor-bridge-acceptor, as well as a prototype of the phothosynthetic reaction center are tackled and preliminary results are presented.

  20. Squeezing Effect of a Nanomechanical Resonator Coupled to a Two-Level System:an Equilibrium Approach

    Institute of Scientific and Technical Information of China (English)

    LI Jing; CHEN Zhi-De

    2009-01-01

    The squeezing effect of a nanomechanical resonator coupled to a two-level system is studied by variational calculations based on both the displaced-squeezed-state (DSS) and the displaced-oscillator-state (DOS).The stable region of the DSS ground state at both T = 0 and T≠0 and the corresponding squeezing factor are alculated.It is found that when the resonator frequency lies in (kBT,△),where △ is the tunnelling splitting of the two-level-system in the presence of dissipation,tunnelling splitting of a DSS ground state decreases with the temperature,while tunnelling splitting of a DOS ground state increases with the temperature in low temperature region.This opposite temperature dependence can help to distinguish between the DSS and DOS ground state in the experiment.

  1. Bell Polynomial Approach and N-Soliton Solutions for a Coupled KdV-mKdV System

    Institute of Scientific and Technical Information of China (English)

    覃翌; 高以天; 于鑫; 蒙高庆

    2012-01-01

    In fluid dynamics, plasma physics and nonlinear optics, Korteweg-de Vries (KdV)-type equations are used to describe certain phenomena. In this paper, a coupled KdV-modified KdV system is investigated. Based on the Bell polynomials and symbolic computation, the bilinear form of such system is derived, and its analytic N-soliton solutions are constructed through the Hirota method. Two types of multi-soliton interactions are found, one with the reverse of solitonic shapes, and the other, without. Both the two types can be considered elastic. For a pair of solutions to such system, u and v, with the number of solitons N even, the soliton shapes of u stay unvaried while those of v reverse after the interaction; with N odd, the soliton shapes of both u and v keep unchanged after the interaction.

  2. Coupled continuous-time random walk approach to the Rachev-Rüschendorf model for financial data

    Science.gov (United States)

    Jurlewicz, Agnieszka; Wyłomańska, Agnieszka; Żebrowski, Piotr

    2009-02-01

    In this paper we expand the Rachev-Rüschendorf asset-pricing model introducing a coupled continuous-time-random-walk-(CTRW)-like form of the random number of price changes. Such a form results from the concept of the random clustering procedure (that resembles the coarse-graining methods of statistical physics) and, on the other hand, indicates applicability of the CTRW idea, widely used in physics to model anomalous diffusion, for describing financial markets. In the framework of the proposed model we derive the limiting distributions of log-returns and the corresponding pricing formulas for European call option. In order to illustrate the obtained theoretical results we present their fitting with several sets of financial data.

  3. Sinking, merging and stationary plumes in a coupled chemotaxis-fluid model: a high-resolution numerical approach

    KAUST Repository

    Chertock, A.

    2012-02-02

    Aquatic bacteria like Bacillus subtilis are heavier than water yet they are able to swim up an oxygen gradient and concentrate in a layer below the water surface, which will undergo Rayleigh-Taylor-type instabilities for sufficiently high concentrations. In the literature, a simplified chemotaxis-fluid system has been proposed as a model for bio-convection in modestly diluted cell suspensions. It couples a convective chemotaxis system for the oxygen-consuming and oxytactic bacteria with the incompressible Navier-Stokes equations subject to a gravitational force proportional to the relative surplus of the cell density compared to the water density. In this paper, we derive a high-resolution vorticity-based hybrid finite-volume finite-difference scheme, which allows us to investigate the nonlinear dynamics of a two-dimensional chemotaxis-fluid system with boundary conditions matching an experiment of Hillesdon et al. (Bull. Math. Biol., vol. 57, 1995, pp. 299-344). We present selected numerical examples, which illustrate (i) the formation of sinking plumes, (ii) the possible merging of neighbouring plumes and (iii) the convergence towards numerically stable stationary plumes. The examples with stable stationary plumes show how the surface-directed oxytaxis continuously feeds cells into a high-concentration layer near the surface, from where the fluid flow (recurring upwards in the space between the plumes) transports the cells into the plumes, where then gravity makes the cells sink and constitutes the driving force in maintaining the fluid convection and, thus, in shaping the plumes into (numerically) stable stationary states. Our numerical method is fully capable of solving the coupled chemotaxis-fluid system and enabling a full exploration of its dynamics, which cannot be done in a linearised framework. © 2012 Cambridge University Press.

  4. Simulating Water and Nutrient Transport in an Urbanizing Agricultural Watershed with Lake-Level Regulation Using a Coupled Modeling Approach

    Science.gov (United States)

    Chen, X.; Motew, M.; Booth, E.; Carpenter, S. R.; Steven, L. I.; Kucharik, C. J.

    2015-12-01

    The Yahara River basin located in southern Wisconsin is a watershed with long-term eutrophication issues due largely to a thriving dairy industry upstream of the Madison chain of lakes. Steady phosphorus loading from manure production and other sources has contributed directly to blue-green algae blooms and poor water quality in the lakes and river system, and is often viewed as the most important environmental problem to solve in the region. In this study, the daily streamflow and monthly nitrogen (N), sediment and phosphorus (P) transport, as well as the lake levels in the Yahara River basin are simulated using a physically-based hydrologic routing model: the Terrestrial Hydrology Model with Biogeochemistry (THMB). The original model includes representation of water and nitrogen transport but as part of this work, P transport and lake regulation are added into the model. The modified THMB model is coupled with the AgroIBIS-VSF agroecosystem model to represent dynamic coupling between agricultural management in the watershed, and N, P, and sediment transport to lakes and streams. We will present model calibration and validation results that demonstrate the hydrologic routing capability of THMB for a spatial resolution of 220m, several orders of magnitude finer than attempted previously with THMB. The calibrated modeling system is being used to simulate the impacts of climate change and land management on biogeochemistry in the Yahara watershed under four different pathways of change to the year 2070 (Yahara 2070). These scenarios are Abandonment and Renewal, Accelerated Innovation, Connected Communities and Nested Watersheds, which are used to better understand how future decision-making influences the provisioning and trade-offs of ecosystem services.

  5. A Comparison of Three Approaches to the Reduced-Scaling Coupled Cluster Treatment of Non-Resonant Molecular Response Properties.

    Science.gov (United States)

    McAlexander, Harley R; Crawford, T Daniel

    2016-01-12

    We have investigated the performance of the reduced-scaling coupled cluster method based on projected atomic orbitals (PAOs), pair natural orbitals (PNOs), and orbital specific virtuals (OSVs) for the prediction of linear response properties. These methods introduce different degrees of controllable sparsity in the ground-state and perturbed coupled cluster wave functions, leading to localization errors in properties such as dynamic polarizabilities and specific optical rotations. Using a series of chiral test compounds, we find that the inherent costs associated with computing response properties are significantly greater than those for determining the ground-state energy. As the dimensionality of the molecular system increases-from (pseudo)linear structures, such as fluoroalkanes, to cagelike structures, such as β-pinene-the crossover point between canonical-orbital and localized-orbital algorithms increases substantially. Furthermore, both the OSV and PNO methods provide greater reduction in cost (as measured by the size of the double-excitation space) than do PAOs, and PNOs provide the greatest level of sparsity for the systems examined here. Single-excitation truncation induces much larger errors than corresponding doubles truncation due to the fact that the first-order contribution to the one-electron perturbed wave function appears in the singles amplitudes. Both the PNO and OSV methods perform reasonably well for frequency-dependent polarizabilities provided appropriate thresholds are used for the occupation-number and weak-pair cutoffs on which each method depends. Specific rotations, however, are very sensitive to wave function truncation, to the extent that aggressive thresholds can yield the incorrect sign of the rotation, due to the delicate balance of positive and negative wave function contributions to the mixed electric-/magnetic-field response.

  6. From the groundwater to the boundary layer: a fully-coupled hydrometeorologic modeling approach for a catchment of the Alpine foothils

    Science.gov (United States)

    Fersch, Benjamin; Kunstmann, Harald; Gochis, David

    2016-04-01

    Through capillary rise, shallow groundwater tables can considerably affect the soil moisture contents within the root layer of the vadose zone and consequently govern the exchange of moisture and energy between the land-surface and the atmospheric boundary layer. In addition, they play an important role for channel flow and substantial quantities of recharge water are subject to lateral redistribution. A combination of these processes can lead to various non-linear dependencies, feedback and back coupling. As a physically based hydrometeorologic modeling system, WRF-Hydro enables the study of the interactions between the atmospheric boundary layer and the hydrological quantities above and within the soil. However, in its current version a linear storage (bucket) model is employed to simulate the groundwater with single direction from the recharge towards the channel. For an improved representation, we present an extension to the hydrological component of WRF-Hydro that features a 2-dimensional, finite-difference, single-layer, porous groundwater flow model, a Darcy-flux parametrization of vertical water flux from and to the unsaturated zone, and a head-gradient based groundwater coupling to the river channel network. The developed model system is applied for the diverse Alpine foothill catchment of the Ammer river (650 km²), in Southern Germany, characterized by complex terrain, ranging from 550 to more than 2200 m.a.s.l. We will present an overview on the model structure and the coupling approach. Moreover, first results of the stand-alone model calibration and the fully coupled application will be shown.

  7. Modeling function-perfusion behavior in liver lobules including tissue, blood, glucose, lactate and glycogen by use of a coupled two-scale PDE-ODE approach.

    Science.gov (United States)

    Ricken, T; Werner, D; Holzhütter, H G; König, M; Dahmen, U; Dirsch, O

    2015-06-01

    This study focuses on a two-scale, continuum multicomponent model for the description of blood perfusion and cell metabolism in the liver. The model accounts for a spatial and time depending hydro-diffusion-advection-reaction description. We consider a solid-phase (tissue) containing glycogen and a fluid-phase (blood) containing glucose as well as lactate. The five-component model is enhanced by a two-scale approach including a macroscale (sinusoidal level) and a microscale (cell level). The perfusion on the macroscale within the lobules is described by a homogenized multiphasic approach based on the theory of porous media (mixture theory combined with the concept of volume fraction). On macro level, we recall the basic mixture model, the governing equations as well as the constitutive framework including the solid (tissue) stress, blood pressure and solutes chemical potential. In view of the transport phenomena, we discuss the blood flow including transverse isotropic permeability, as well as the transport of solute concentrations including diffusion and advection. The continuum multicomponent model on the macroscale finally leads to a coupled system of partial differential equations (PDE). In contrast, the hepatic metabolism on the microscale (cell level) was modeled via a coupled system of ordinary differential equations (ODE). Again, we recall the constitutive relations for cell metabolism level. A finite element implementation of this framework is used to provide an illustrative example, describing the spatial and time-depending perfusion-metabolism processes in liver lobules that integrates perfusion and metabolism of the liver.

  8. Application of a convergent, composite coupled cluster approach to bound state, adiabatic electron affinities in atoms and small molecules

    Science.gov (United States)

    Feller, David

    2016-01-01

    Benchmark quality adiabatic electron affinities for a collection of atoms and small molecules were obtained with the Feller-Peterson-Dixon composite coupled cluster theory method. Prior applications of this method demonstrated its ability to accurately predict atomization energies/heats of formation for more than 170 molecules. In the current work, the 1-particle expansion involved very large correlation consistent basis sets, ranging up to aug-cc-pV9Z (aug-cc-pV10Z for H and H2), with the goal of minimizing the residual basis set truncation error that must otherwise be approximated with extrapolation formulas. The n-particle expansion begins with coupled cluster calculations through iterative single and double excitations plus a quasiperturbative treatment of "connected" triple excitations (CCSD(T)) pushed to the complete basis set limit followed by CCSDT, CCSDTQ, or CCSDTQ5 corrections. Due to the small size of the systems examined here, it was possible in many cases to extend the n-particle expansion to the full configuration interaction wave function limit. Additional, smaller corrections associated with core/valence correlation, scalar relativity, anharmonic zero point vibrational energies, and non-adiabatic effects were also included. The overall root mean square (RMS) deviation was 0.005 eV (0.12 kcal/mol). This level of agreement was comparable to what was found with molecular heats of formation. A 95% confidence level corresponds to roughly twice the RMS value or 0.01 eV. While the atomic electron affinities are known experimentally to high accuracy, the molecular values are less certain. This contributes to the difficulty of gauging the accuracy of the theoretical results. A limited number of electron affinities were determined with the explicitly correlated CCSD(T)-F12b method. After extending the VnZ-F12 orbital basis sets with additional diffuse functions, the F12b method was found to accurately reproduce the best F/F- value obtained with standard

  9. The active disturbance rejection control approach to stabilisation of coupled heat and ODE system subject to boundary control matched disturbance

    Science.gov (United States)

    Guo, Bao-Zhu; Liu, Jun-Jun; AL-Fhaid, A. S.; Younas, Arshad Mahmood M.; Asiri, Asim

    2015-08-01

    We consider stabilisation for a linear ordinary differential equation system with input dynamics governed by a heat equation, subject to boundary control matched disturbance. The active disturbance rejection control approach is applied to estimate, in real time, the disturbance with both constant high gain and time-varying high gain. The disturbance is cancelled in the feedback loop. The closed-loop systems with constant high gain and time-varying high gain are shown, respectively, to be practically stable and asymptotically stable.

  10. Review of Life-Cycle Approaches Coupled with Data Envelopment Analysis: Launching the CFP + DEA Method for Energy Policy Making

    Directory of Open Access Journals (Sweden)

    Ian Vázquez-Rowe

    2015-01-01

    Full Text Available Life-cycle (LC approaches play a significant role in energy policy making to determine the environmental impacts associated with the choice of energy source. Data envelopment analysis (DEA can be combined with LC approaches to provide quantitative benchmarks that orientate the performance of energy systems towards environmental sustainability, with different implications depending on the selected LC + DEA method. The present paper examines currently available LC + DEA methods and develops a novel method combining carbon footprinting (CFP and DEA. Thus, the CFP + DEA method is proposed, a five-step structure including data collection for multiple homogenous entities, calculation of target operating points, evaluation of current and target carbon footprints, and result interpretation. As the current context for energy policy implies an anthropocentric perspective with focus on the global warming impact of energy systems, the CFP + DEA method is foreseen to be the most consistent LC + DEA approach to provide benchmarks for energy policy making. The fact that this method relies on the definition of operating points with optimised resource intensity helps to moderate the concerns about the omission of other environmental impacts. Moreover, the CFP + DEA method benefits from CFP specifications in terms of flexibility, understanding, and reporting.

  11. Bidirectional coupling between astrocytes and neurons mediates learning and dynamic coordination in the brain: a multiple modeling approach.

    Directory of Open Access Journals (Sweden)

    John J Wade

    Full Text Available In recent years research suggests that astrocyte networks, in addition to nutrient and waste processing functions, regulate both structural and synaptic plasticity. To understand the biological mechanisms that underpin such plasticity requires the development of cell level models that capture the mutual interaction between astrocytes and neurons. This paper presents a detailed model of bidirectional signaling between astrocytes and neurons (the astrocyte-neuron model or AN model which yields new insights into the computational role of astrocyte-neuronal coupling. From a set of modeling studies we demonstrate two significant findings. Firstly, that spatial signaling via astrocytes can relay a "learning signal" to remote synaptic sites. Results show that slow inward currents cause synchronized postsynaptic activity in remote neurons and subsequently allow Spike-Timing-Dependent Plasticity based learning to occur at the associated synapses. Secondly, that bidirectional communication between neurons and astrocytes underpins dynamic coordination between neuron clusters. Although our composite AN model is presently applied to simplified neural structures and limited to coordination between localized neurons, the principle (which embodies structural, functional and dynamic complexity, and the modeling strategy may be extended to coordination among remote neuron clusters.

  12. Coupling of conduction electrons to two-level systems formed by hydrogen: a scattering approach.

    Science.gov (United States)

    Nagy, I; Zawadowski, A

    2009-04-29

    An effective Hamiltonian for a two-level system (TLS) which could model the interaction between a tunneling proton and the conduction electrons of a metal is investigated in a comparative way. In the conventional first-order Born approximation with plane waves, and for small-distance displacement of the tunneling particle, a simple correlation between the atomic motion and angular momentum change of the scattering electron is deduced. For such a displacement, and within a distorted wave Born approximation for initial and final states, the change in the scattering amplitude is expressed via bounded trigonometric functions of the corresponding difference of scattering phase shifts. The numerical value of this amplitude change is analyzed in the framework of a self-consistent screening description for an impurity embedding in a paramagnetic electron gas. The coupling thus obtained of the tunneling proton to a homogeneous electron gas is too weak to be in the range required for realization of the two-channel Kondo effect.

  13. An Effective Approach for Coupling Direct Analysis in Real Time with Atmospheric Pressure Drift Tube Ion Mobility Spectrometry

    Science.gov (United States)

    Keelor, Joel D.; Dwivedi, Prabha; Fernández, Facundo M.

    2014-09-01

    Drift tube ion mobility spectrometry (DTIMS) has evolved as a robust analytical platform routinely used for screening small molecules across a broad suite of chemistries ranging from food and pharmaceuticals to explosives and environmental toxins. Most modern atmospheric pressure IM detectors employ corona discharge, photoionization, radioactive, or electrospray ion sources for efficient ion production. Coupling standalone DTIMS with ambient plasma-based techniques, however, has proven to be an exceptional challenge. Device sensitivity with near-ground ambient plasma sources is hindered by poor ion transmission at the source-instrument interface, where ion repulsion is caused by the strong electric field barrier of the high potential ion mobility spectrometry (IMS) inlet. To overcome this shortfall, we introduce a new ion source design incorporating a repeller point electrode used to shape the electric field profile and enable ion transmission from a direct analysis in real time (DART) plasma ion source. Parameter space characterization studies of the DART DTIMS setup were performed to ascertain the optimal configuration for the source assembly favoring ion transport. Preliminary system capabilities for the direct screening of solid pharmaceuticals are briefly demonstrated.

  14. The coupled-cluster approach to quantum many-body problem in a three-Hilbert-space reinterpretation

    CERN Document Server

    Bishop, Raymond F

    2013-01-01

    The quantum many-body bound-state problem in its computationally successful coupled cluster method (CCM) representation is reconsidered. In conventional practice one factorizes the ground-state wave functions $|\\Psi\\rangle= e^S |\\Phi\\rangle$ which live in the "physical" Hilbert space ${\\cal H}^{(P)}$ using an elementary ansatz for $|\\Phi\\rangle$ plus a formal expansion of $S$ in an operator basis of multi-configurational creation operators. In our paper a reinterpretation of the method is proposed. Using parallels between the CCM and the so called quasi-Hermitian, alias three-Hilbert-space (THS), quantum mechanics, the CCM transition from the known microscopic Hamiltonian (denoted by usual symbol $H$), which is self-adjoint in ${\\cal H}^{(P)}$, to its effective lower-case isospectral avatar $\\hat{h}=e^{-S} H e^S$, is assigned a THS interpretation. In the opposite direction, a THS-prescribed, non-CCM, innovative reinstallation of Hermiticity is shown to be possible for the CCM effective Hamiltonian $\\hat{h}$, ...

  15. Field-flow fractionation: An efficient approach for matrix removal of soil extract for inductively coupled plasma optical emission spectrometry

    Science.gov (United States)

    Sangsawong, Supharart; Waiyawat, Weerawan; Shiowatana, Juwadee; Siripinyanond, Atitaya

    2011-06-01

    An on-line coupling between a continuous-flow sequential extraction (CFSE) unit and flow field-flow fractionation with cross flow matrix removal (FlFFF/CFM) with ICP-OES detection was developed for determination of metal leachability from soil. The use of high concentration of Mg(NO 3) 2 in exchangeable phase can cause undesirable matrix effects by shifting ionization equilibrium in the plasma, etc., resulting in a clear need for matrix removal. Therefore, the capability of FlFFF/CFM to remove Mg matrix ion from soil extract was evaluated. Poly(ethylene imine) (PEI) having molecular weight of 25,000 Da was added to form complexes with analyte elements (Cu, Mn, Pb, and Zn) but not the matrix element (Mg). The free Mg matrix ions were then removed by filtering off through the ultrafiltration membrane, having a 1000-Da molecular weight cut-off, inside the FlFFF channel. With the use of FlFFF/CFM, matrix removal efficiency was approximately 83.5%, which was equivalent to approximately 6-fold dilution of the matrix ion. The proposed hyphenated system of CFSE and FlFFF/CFM with ICP-OES detection was examined for its reliability by checking with SRM 2710 (a highly contaminated soil from Montana). The metal contents determined by the proposed method were not significantly different (at 95% confidence) from the certified values.

  16. New approach on volatile contents determination in silicate melt inclusions: A coupling X-ray microtomography and geochemical approach in Los Humeros caldera complex (Eastern Mexican Volcanic Belt)

    Science.gov (United States)

    Creon, L.; Levresse, G.; Carrasco Nuñez, G.

    2016-12-01

    Volatile contents and magma degassing behavior are known to affect the style, frequency, and intensity of near-surface magmatic processes. For this reason, much effort have been devoted to characterize the volatile evolution of shallow magmatic systems to better constrain volcanic history. Silicate melt inclusions (SMI) represent samples of melt that were isolated from the bulk magma at depth, thus preserving the PTX conditions of the pre-eruptive material. SMI are often affected by the formation of a bubble after trapping; this is a natural consequence of the PVTX properties of crystal-melt-volatile systems. Previous workers have recognized that bubble formation is an obstacle, which affects the interpretation of SMI trapping conditions based only on analysis of the glass phase. Indeed, they explained that bubbles can contain a significant percentage of the volatiles, particularly for those with low solubility in the melt (e.g. CO2). In this study, we propose to define the pre-eruptive PTX conditions of Los Humeros magma chamber using SMI from the various eruption events within 460 and 30 Ka. An innovative analytical coupling has been used in order to determine: (1) the volume of the SMI glass and bubble, using high resolution 3D X-ray microtomography; (2) the density and composition of the bubbles, using Raman spectroscopy; (3) the volatile element contents in glass, using NanoSIMS; and, (4) the major elements composition of the glass, using EPMA. The recalculated volatile concentrations of the total SMI (glass + bubble), illustrate clearly that the volatile content determinations using only the glass phase, underestimate drastically the total volatile content and therefore induce significant error on the determination of the pre-eruptive volcanic budget and on the constrain on the volcanic and thermal history. This study had moreover highlighted the complex evolution of Los Humeros composite magma chamber and, gave constrains for geothermal exploration purpose.

  17. Long-Distance Electron Transfer Coupled to Proton Pumping and Energy Transduction in Biological Systems: A Semiempirical First-Principles Approach

    Science.gov (United States)

    Zheng, Xuehe; Ly, Ngan M.; Stuchebrukhov, Alexei A.

    2007-12-01

    The first-principles method of electron tunneling currents for electron transfer was previously used to compute the electron coupling matrix in the Marcus theory as well as the tunneling pathway at the extended Huckel level of theory of electronic structure for the redox centers in some living systems such as cytochrome c oxidase. We present here the work in recent development of electron tunneling currents theory that implements in its formalism the inherent systematic ZDO approximation used in ZINDO/S quantum chemical model of electronic structure. Together with the molecular orbitals so calculated semiempirically we develop an approach that is consistent in its approximation, more accurate than the previous methodology and particularly applicable to large biological systems which cannot yet be fully treated ab initio. We calibrate this approach with ab initio results for a small model system of protein, the donor-bridge-acceptor complex of (His)2 (Met)Cu+-(Cys)-(Gly5)-(His)Ru3+bpy5Im, and make predictive calculations for the real biological electron transfer systems of His126 Ru-modified blue copper protein Pseudomonas aeruginosa azurin and cytochrome c oxidase. Furthermore, the coupling between electron transfer and energy transfer is demonstrated with the thermal motion in protein dynamics for the case of DNA repair by photolyase. Continuing work is underway on the newly crystallized structure of NADH dehydrogenase, the electron entrance to the cellular electron transport respiratory chain. Combining both the rigor of tunneling currents theory and the expedience of ZINDO/S quantum chemical model our approach offers a useful computational method for long-distance electron transfer in biological systems.

  18. An integrated modeling approach to support management decisions of coupled groundwater-agricultural systems under multiple uncertainties

    Science.gov (United States)

    Hagos Subagadis, Yohannes; Schütze, Niels; Grundmann, Jens

    2015-04-01

    The planning and implementation of effective water resources management strategies need an assessment of multiple (physical, environmental, and socio-economic) issues, and often requires new research in which knowledge of diverse disciplines are combined in a unified methodological and operational frameworks. Such integrative research to link different knowledge domains faces several practical challenges. Such complexities are further compounded by multiple actors frequently with conflicting interests and multiple uncertainties about the consequences of potential management decisions. A fuzzy-stochastic multiple criteria decision analysis tool was developed in this study to systematically quantify both probabilistic and fuzzy uncertainties associated with complex hydrosystems management. It integrated physical process-based models, fuzzy logic, expert involvement and stochastic simulation within a general framework. Subsequently, the proposed new approach is applied to a water-scarce coastal arid region water management problem in northern Oman, where saltwater intrusion into a coastal aquifer due to excessive groundwater extraction for irrigated agriculture has affected the aquifer sustainability, endangering associated socio-economic conditions as well as traditional social structure. Results from the developed method have provided key decision alternatives which can serve as a platform for negotiation and further exploration. In addition, this approach has enabled to systematically quantify both probabilistic and fuzzy uncertainties associated with the decision problem. Sensitivity analysis applied within the developed tool has shown that the decision makers' risk aversion and risk taking attitude may yield in different ranking of decision alternatives. The developed approach can be applied to address the complexities and uncertainties inherent in water resources systems to support management decisions, while serving as a platform for stakeholder participation.

  19. Nitrogen transfers off Walvis Bay: a 3-D coupled physical/biogeochemical modeling approach in the Namibian upwelling system

    Science.gov (United States)

    Gutknecht, E.; Dadou, I.; Marchesiello, P.; Cambon, G.; Le Vu, B.; Sudre, J.; Garçon, V.; Machu, E.; Rixen, T.; Kock, A.; Flohr, A.; Paulmier, A.; Lavik, G.

    2013-06-01

    Eastern boundary upwelling systems (EBUS) are regions of high primary production often associated with oxygen minimum zones (OMZs). They represent key regions for the oceanic nitrogen (N) cycle. By exporting organic matter (OM) and nutrients produced in the coastal region to the open ocean, EBUS can play an important role in sustaining primary production in subtropical gyres. However, losses of fixed inorganic N through denitrification and anammox processes take place in oxygen depleted environments such as EBUS, and can potentially mitigate the role of these regions as a source of N to the open ocean. EBUS can also represent a considerable source of nitrous oxide (N2O) to the atmosphere, affecting the atmospheric budget of N2O. In this paper a 3-D coupled physical/biogeochemical model (ROMS/BioEBUS) is used to investigate the N budget in the Namibian upwelling system. The main processes linked to EBUS and associated OMZs are taken into account. The study focuses on the northern part of the Benguela upwelling system (BUS), especially the Walvis Bay area (between 22° S and 24° S) where the OMZ is well developed. Fluxes of N off the Walvis Bay area are estimated in order to understand and quantify (1) the total N offshore export from the upwelling area, representing a possible N source that sustains primary production in the South Atlantic subtropical gyre; (2) export production and subsequent losses of fixed N via denitrification and anammox under suboxic conditions (O2 < 25 mmol O2 m-3); and (3) the N2O emission to the atmosphere in the upwelling area. In the mixed layer, the total N offshore export is estimated as 8.5 ± 3.9 × 1010 mol N yr-1 at 10° E off the Walvis Bay area, with a mesoscale contribution of 20%. Extrapolated to the whole BUS, the coastal N source for the subtropical gyre corresponds to 0.1 ± 0.04 mol N m-2 yr-1. This N flux represents a major source of N for the gyre compared with other N sources, and contributes 28% of the new primary

  20. Nitrogen transfers off Walvis Bay: a 3-D coupled physical/biogeochemical modeling approach in the Namibian upwelling system

    Directory of Open Access Journals (Sweden)

    E. Gutknecht

    2013-06-01

    Full Text Available Eastern boundary upwelling systems (EBUS are regions of high primary production often associated with oxygen minimum zones (OMZs. They represent key regions for the oceanic nitrogen (N cycle. By exporting organic matter (OM and nutrients produced in the coastal region to the open ocean, EBUS can play an important role in sustaining primary production in subtropical gyres. However, losses of fixed inorganic N through denitrification and anammox processes take place in oxygen depleted environments such as EBUS, and can potentially mitigate the role of these regions as a source of N to the open ocean. EBUS can also represent a considerable source of nitrous oxide (N2O to the atmosphere, affecting the atmospheric budget of N2O. In this paper a 3-D coupled physical/biogeochemical model (ROMS/BioEBUS is used to investigate the N budget in the Namibian upwelling system. The main processes linked to EBUS and associated OMZs are taken into account. The study focuses on the northern part of the Benguela upwelling system (BUS, especially the Walvis Bay area (between 22° S and 24° S where the OMZ is well developed. Fluxes of N off the Walvis Bay area are estimated in order to understand and quantify (1 the total N offshore export from the upwelling area, representing a possible N source that sustains primary production in the South Atlantic subtropical gyre; (2 export production and subsequent losses of fixed N via denitrification and anammox under suboxic conditions (O2 2 m−3; and (3 the N2O emission to the atmosphere in the upwelling area. In the mixed layer, the total N offshore export is estimated as 8.5 ± 3.9 × 1010 mol N yr−1 at 10° E off the Walvis Bay area, with a mesoscale contribution of 20%. Extrapolated to the whole BUS, the coastal N source for the subtropical gyre corresponds to 0.1 ± 0.04 mol N m−2 yr−1. This N flux represents a major source of N for the gyre compared with other N sources, and contributes 28% of the new primary

  1. A novel fractal approach for predicting G-protein-coupled receptors and their subfamilies with support vector machines.

    Science.gov (United States)

    Nie, Guoping; Li, Yong; Wang, Feichi; Wang, Siwen; Hu, Xuehai

    2015-01-01

    G-protein-coupled receptors (GPCRs) are seven membrane-spanning proteins and regulate many important physiological processes, such as vision, neurotransmission, immune response and so on. GPCRs-related pathways are the targets of a large number of marketed drugs. Therefore, the design of a reliable computational model for predicting GPCRs from amino acid sequence has long been a significant biomedical problem. Chaos game representation (CGR) reveals the fractal patterns hidden in protein sequences, and then fractal dimension (FD) is an important feature of these highly irregular geometries with concise mathematical expression. Here, in order to extract important features from GPCR protein sequences, CGR algorithm, fractal dimension and amino acid composition (AAC) are employed to formulate the numerical features of protein samples. Four groups of features are considered, and each group is evaluated by support vector machine (SVM) and 10-fold cross-validation test. To test the performance of the present method, a new non-redundant dataset was built based on latest GPCRDB database. Comparing the results of numerical experiments, the group of combined features with AAC and FD gets the best result, the accuracy is 99.22% and Matthew's correlation coefficient (MCC) is 0.9845 for identifying GPCRs from non-GPCRs. Moreover, if it is classified as a GPCR, it will be further put into the second level, which will classify a GPCR into one of the five main subfamilies. At this level, the group of combined features with AAC and FD also gets best accuracy 85.73%. Finally, the proposed predictor is also compared with existing methods and shows better performances.

  2. The pulsed response of soil respiration to precipitation in an African savanna ecosystem: a coupled measurement and modeling approach

    Science.gov (United States)

    Fan, Z.; Neff, J. C.; Hanan, N. P.

    2014-12-01

    Savannas cover 60% of the African continent and play an essential role in the global carbon (C) cycle. To better characterize the physical controls over soil respiration in these settings, half-hourly observations of volumetric soil-water content, temperature, and the concentration of carbon dioxide (CO2) at different soil depths were continually measured from 2005 to 2007 under trees ("sub-canopy") and between trees ("inter-canopy") in a savanna vegetation near Skukuza, Kruger National Park, South Africa. The measured soil climate and CO2 concentration data were assimilated into a process-based model that estimates the CO2 production and flux with coupled dynamics of dissolved organic C (DOC) and microbial biomass C. Our results show that temporal and spatial variations in CO2 flux were strongly influenced by precipitation and vegetation cover, with two times greater CO2 flux in the sub-canopy plots (~2421 g CO2 m-2 yr-1) than in the inter-canopy plots (~1290 g CO2 m-2 yr-1). Precipitation influenced soil respiration by changing soil temperature and moisture; however, our modeling analysis suggests that the pulsed response of soil respiration to precipitation [known as "Birch effect (BE)"] is a key control on soil fluxes at this site. At this site, BE contributed to approximately 50% and 65% of heterotrophic respiration or 20% and 39% of soil respiration in the sub-canopy and inter-canopy plots, respectively. These results suggest that pulsed response of respiration to precipitation is an important component of the C cycle of savannas and should be considered in both measurement and modeling studies of carbon exchange in similar ecosystems.

  3. Electronic coupling calculation and pathway analysis of electron transfer reaction using ab initio fragment-based method. I. FMO-LCMO approach.

    Science.gov (United States)

    Nishioka, Hirotaka; Ando, Koji

    2011-05-28

    By making use of an ab initio fragment-based electronic structure method, fragment molecular orbital-linear combination of MOs of the fragments (FMO-LCMO), developed by Tsuneyuki et al. [Chem. Phys. Lett. 476, 104 (2009)], we propose a novel approach to describe long-distance electron transfer (ET) in large system. The FMO-LCMO method produces one-electron Hamiltonian of whole system using the output of the FMO calculation with computational cost much lower than conventional all-electron calculations. Diagonalizing the FMO-LCMO Hamiltonian matrix, the molecular orbitals (MOs) of the whole system can be described by the LCMOs. In our approach, electronic coupling T(DA) of ET is calculated from the energy splitting of the frontier MOs of whole system or perturbation method in terms of the FMO-LCMO Hamiltonian matrix. Moreover, taking into account only the valence MOs of the fragments, we can considerably reduce computational cost to evaluate T(DA). Our approach was tested on four different kinds of model ET systems with non-covalent stacks of methane, non-covalent stacks of benzene, trans-alkanes, and alanine polypeptides as their bridge molecules, respectively. As a result, it reproduced reasonable T(DA) for all cases compared to the reference all-electron calculations. Furthermore, the tunneling pathway at fragment-based resolution was obtained from the tunneling current method with the FMO-LCMO Hamiltonian matrix.

  4. A Kriging surrogate model coupled in simulation-optimization approach for identifying release history of groundwater sources

    Science.gov (United States)

    Zhao, Ying; Lu, Wenxi; Xiao, Chuanning

    2016-02-01

    As the incidence frequency of groundwater pollution increases, many methods that identify source characteristics of pollutants are being developed. In this study, a simulation-optimization approach was applied to determine the duration and magnitude of pollutant sources. Such problems are time consuming because thousands of simulation models are required to run the optimization model. To address this challenge, the Kriging surrogate model was proposed to increase computational efficiency. Accuracy, time consumption, and the robustness of the Kriging model were tested on both homogenous and non-uniform media, as well as steady-state and transient flow and transport conditions. The results of three hypothetical cases demonstrate that the Kriging model has the ability to solve groundwater contaminant source problems that could occur during field site source identification problems with a high degree of accuracy and short computation times and is thus very robust.

  5. Random walk approach to spin dynamics in a two-dimensional electron gas with spin-orbit coupling

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Luyi; Orenstein, J.; Lee, Dung-Hai

    2010-09-27

    We introduce and solve a semiclassical random walk (RW) model that describes the dynamics of spin polarization waves in zinc-blende semiconductor quantum wells. We derive the dispersion relations for these waves, including the Rashba, linear and cubic Dresselhaus spin-orbit interactions, as well as the effects of an electric field applied parallel to the spin polarization wave vector. In agreement with calculations based on quantum kinetic theory [P. Kleinert and V. V. Bryksin, Phys. Rev. B 76, 205326 (2007)], the RW approach predicts that spin waves acquire a phase velocity in the presence of the field that crosses zero at a nonzero wave vector, q{sub 0}. In addition, we show that the spin-wave decay rate is independent of field at q{sub 0} but increases as (q-q{sub 0}){sup 2} for q {ne} q{sub 0}. These predictions can be tested experimentally by suitable transient spin grating experiments.

  6. Coupled transfers; Transferts couples

    Energy Technology Data Exchange (ETDEWEB)

    Nicolas, X.; Lauriat, G.; Jimenez-Rondan, J. [Universite de Marne-la-Vallee, Lab. d' Etudes des Transferts d' Energie et de Matiere (LETEM), 77 (France); Bouali, H.; Mezrhab, A. [Faculte des Sciences, Dept. de Physique, Lab. de Mecanique et Energetique, Oujda (Morocco); Abid, C. [Ecole Polytechnique Universitaire de Marseille, IUSTI UMR 6595, 13 Marseille (France); Stoian, M.; Rebay, M.; Lachi, M.; Padet, J. [Faculte des Sciences, Lab. de Thermomecanique, UTAP, 51 - Reims (France); Mladin, E.C. [Universitaire Polytechnique Bucarest, Faculte de Genie Mecanique, Bucarest (Romania); Mezrhab, A. [Faculte des Sciences, Lab. de Mecanique et Energetique, Dept. de Physique, Oujda (Morocco); Abid, C.; Papini, F. [Ecole Polytechnique, IUSTI, 13 - Marseille (France); Lorrette, C.; Goyheneche, J.M.; Boechat, C.; Pailler, R. [Laboratoire des Composites ThermoStructuraux, UMR 5801, 33 - Pessac (France); Ben Salah, M.; Askri, F.; Jemni, A.; Ben Nasrallah, S. [Ecole Nationale d' Ingenieurs de Monastir, Lab. d' Etudes des Systemes Thermiques et Energetiques (Tunisia); Grine, A.; Desmons, J.Y.; Harmand, S. [Laboratoire de Mecanique et d' Energetique, 59 - Valenciennes (France); Radenac, E.; Gressier, J.; Millan, P. [ONERA, 31 - Toulouse (France); Giovannini, A. [Institut de Mecanique des Fluides de Toulouse, 31 (France)

    2005-07-01

    This session about coupled transfers gathers 30 articles dealing with: numerical study of coupled heat transfers inside an alveolar wall; natural convection/radiant heat transfer coupling inside a plugged and ventilated chimney; finite-volume modeling of the convection-conduction coupling in non-stationary regime; numerical study of the natural convection/radiant heat transfer coupling inside a partitioned cavity; modeling of the thermal conductivity of textile reinforced composites: finite element homogenization on a full periodical pattern; application of the control volume method based on non-structured finite elements to the problems of axisymmetrical radiant heat transfers in any geometries; modeling of convective transfers in transient regime on a flat plate; a conservative method for the non-stationary coupling of aero-thermal engineering codes; measurement of coupled heat transfers (forced convection/radiant transfer) inside an horizontal duct; numerical simulation of the combustion of a water-oil emulsion droplet; numerical simulation study of heat and mass transfers inside a reactor for nano-powders synthesis; reduction of a combustion and heat transfer model of a direct injection diesel engine; modeling of heat transfers inside a knocking operated spark ignition engine; heat loss inside an internal combustion engine, thermodynamical and flamelet model, composition effects of CH{sub 4}H{sub 2} mixtures; experimental study and modeling of the evolution of a flame on a solid fuel; heat transfer for laminar subsonic jet of oxygen plasma impacting an obstacle; hydrogen transport through a A-Si:H layer submitted to an hydrogen plasma: temperature effects; thermal modeling of the CO{sub 2} laser welding of a magnesium alloy; radiant heat transfer inside a 3-D environment: application of the finite volume method in association with the CK model; optimization of the infrared baking of two types of powder paints; optimization of the emission power of an infrared

  7. Rapid Synthesis of Thiophene-Based, Organic Dyes for Dye-Sensitized Solar Cells (DSSCs) by a One-Pot, Four-Component Coupling Approach.

    Science.gov (United States)

    Matsumura, Keisuke; Yoshizaki, Soichi; Maitani, Masato M; Wada, Yuji; Ogomi, Yuhei; Hayase, Shuzi; Kaiho, Tatsuo; Fuse, Shinichiro; Tanaka, Hiroshi; Takahashi, Takashi

    2015-06-26

    This one-pot, four-component coupling approach (Suzuki-Miyaura coupling/C-H direct arylation/Knoevenagel condensation) was developed for the rapid synthesis of thiophene-based organic dyes for dye-sensitized solar cells (DSSCs). Seven thiophene-based, organic dyes of various donor structures with/without the use of a 3,4-ethylenedioxythiophene (EDOT) moiety were successfully synthesized in good yields based on a readily available thiophene boronic acid pinacol ester scaffold (one-pot, 3-step, 35-61%). Evaluation of the photovoltaic properties of the solar cells that were prepared using the synthesized dyes revealed that the introduction of an EDOT structure beside a cyanoacrylic acid moiety improved the short-circuit current (Jsc) while decreasing the fill factor (FF). The donor structure significantly influenced the open-circuit voltage (Voc), the FF, and the power conversion efficiency (PCE). The use of a n-hexyloxyphenyl amine donor, and our originally developed, rigid, and nonplanar donor, both promoted good cell performance (η=5.2-5.6%).

  8. Application of the graphical unitary group approach to the energy second derivative for CI wave functions via the coupled perturbed CI equations

    Energy Technology Data Exchange (ETDEWEB)

    Fox, D.J.

    1983-10-01

    Analytic derivatives of the potential energy for Self-Consistent-Field (SCF) wave functions have been developed in recent years and found to be useful tools. The first derivative for configuration interaction (CI) wave functions is also available. This work details the extension of analytic methods to energy second derivatives for CI wave functions. The principal extension required for second derivatives is evaluation of the first order change in the CI wave function with respect to a nuclear perturbation. The shape driven graphical unitary group approach (SDGUGA) direct CI program was adapted to evaluate this term via the coupled-perturbed CI equations. Several iterative schemes are compared for use in solving these equations. The pilot program makes no use of molecular symmetry but the timing results show that utilization of molecular symmetry is desirable. The principles for defining and solving a set of symmetry adapted equations are discussed. Evaluation of the second derivative also requires the solution of the second order coupled-perturbed Hartree-Fock equations to obtain the correction to the molecular orbitals due to the nuclear perturbation. This process takes a consistently higher percentage of the computation time than for the first order equations alone and a strategy for its reduction is discussed.

  9. A new formulation for air-blast fluid-structure interaction using an immersed approach: part II—coupling of IGA and meshfree discretizations

    Science.gov (United States)

    Bazilevs, Y.; Moutsanidis, G.; Bueno, J.; Kamran, K.; Kamensky, D.; Hillman, M. C.; Gomez, H.; Chen, J. S.

    2017-07-01

    In this two-part paper we begin the development of a new class of methods for modeling fluid-structure interaction (FSI) phenomena for air blast. We aim to develop accurate, robust, and practical computational methodology, which is capable of modeling the dynamics of air blast coupled with the structure response, where the latter involves large, inelastic deformations and disintegration into fragments. An immersed approach is adopted, which leads to an a-priori monolithic FSI formulation with intrinsic contact detection between solid objects, and without formal restrictions on the solid motions. In Part I of this paper, the core air-blast FSI methodology suitable for a variety of discretizations is presented and tested using standard finite elements. Part II of this paper focuses on a particular instantiation of the proposed framework, which couples isogeometric analysis (IGA) based on non-uniform rational B-splines and a reproducing-kernel particle method (RKPM), which is a meshfree technique. The combination of IGA and RKPM is felt to be particularly attractive for the problem class of interest due to the higher-order accuracy and smoothness of both discretizations, and relative simplicity of RKPM in handling fragmentation scenarios. A collection of mostly 2D numerical examples is presented in each of the parts to illustrate the good performance of the proposed air-blast FSI framework.

  10. Magnetic Coupling Constants in Three Electrons Three Centers Problems from Effective Hamiltonian Theory and Validation of Broken Symmetry-Based Approaches.

    Science.gov (United States)

    Reta, Daniel; Moreira, Ibério de P R; Illas, Francesc

    2016-07-12

    In the most general case of three electrons in three symmetry unrelated centers with Ŝ1 = Ŝ2 = Ŝ3 = 1/2 localized magnetic moments, the low energy spectrum consists of one quartet (Q) and two doublet (D1, D2) pure spin states. The energy splitting between these spin states can be described with the well-known Heisenberg-Dirac-Van Vleck (HDVV) model spin Hamiltonian, and their corresponding energy expressions are expressed in terms of the three different two-body magnetic coupling constants J12, J23, and J13. However, the values of all three magnetic coupling constants cannot be extracted using the calculated energy of the three spin-adapted states since only two linearly independent energy differences between pure spin states exist. This problem has been recently investigated by Reta et al. (J. Chem. Theory Comput. 2015, 11, 3650), resulting in an alternative proposal to the original Noodleman's broken symmetry mapping approach. In the present work, this proposal is validated by means of ab initio effective Hamiltonian theory, which allows a direct extraction of all three J values from the one-to-one correspondence between the matrix elements of both effective and HDVV Hamiltonian. The effective Hamiltonian matrix representation has been constructed from configuration interaction wave functions for the three spin states obtained for two model systems showing a different degree of delocalization of the unpaired electrons. These encompass a trinuclear Cu(II) complex and a π-conjugated purely organic triradical.

  11. A Decision Support System Coupling Fuzzy Logic and Probabilistic Graphical Approaches for the Agri-Food Industry: Prediction of Grape Berry Maturity.

    Directory of Open Access Journals (Sweden)

    Nathalie Perrot

    Full Text Available Agri-food is one of the most important sectors of the industry and a major contributor to the global warming potential in Europe. Sustainability issues pose a huge challenge for this sector. In this context, a big issue is to be able to predict the multiscale dynamics of those systems using computing science. A robust predictive mathematical tool is implemented for this sector and applied to the wine industry being easily able to be generalized to other applications. Grape berry maturation relies on complex and coupled physicochemical and biochemical reactions which are climate dependent. Moreover one experiment represents one year and the climate variability could not be covered exclusively by the experiments. Consequently, harvest mostly relies on expert predictions. A big challenge for the wine industry is nevertheless to be able to anticipate the reactions for sustainability purposes. We propose to implement a decision support system so called FGRAPEDBN able to (1 capitalize the heterogeneous fragmented knowledge available including data and expertise and (2 predict the sugar (resp. the acidity concentrations with a relevant RMSE of 7 g/l (resp. 0.44 g/l and 0.11 g/kg. FGRAPEDBN is based on a coupling between a probabilistic graphical approach and a fuzzy expert system.

  12. A Decision Support System Coupling Fuzzy Logic and Probabilistic Graphical Approaches for the Agri-Food Industry: Prediction of Grape Berry Maturity.

    Science.gov (United States)

    Perrot, Nathalie; Baudrit, Cédric; Brousset, Jean Marie; Abbal, Philippe; Guillemin, Hervé; Perret, Bruno; Goulet, Etienne; Guerin, Laurence; Barbeau, Gérard; Picque, Daniel

    2015-01-01

    Agri-food is one of the most important sectors of the industry and a major contributor to the global warming potential in Europe. Sustainability issues pose a huge challenge for this sector. In this context, a big issue is to be able to predict the multiscale dynamics of those systems using computing science. A robust predictive mathematical tool is implemented for this sector and applied to the wine industry being easily able to be generalized to other applications. Grape berry maturation relies on complex and coupled physicochemical and biochemical reactions which are climate dependent. Moreover one experiment represents one year and the climate variability could not be covered exclusively by the experiments. Consequently, harvest mostly relies on expert predictions. A big challenge for the wine industry is nevertheless to be able to anticipate the reactions for sustainability purposes. We propose to implement a decision support system so called FGRAPEDBN able to (1) capitalize the heterogeneous fragmented knowledge available including data and expertise and (2) predict the sugar (resp. the acidity) concentrations with a relevant RMSE of 7 g/l (resp. 0.44 g/l and 0.11 g/kg). FGRAPEDBN is based on a coupling between a probabilistic graphical approach and a fuzzy expert system.

  13. A new formulation for air-blast fluid-structure interaction using an immersed approach: part II—coupling of IGA and meshfree discretizations

    Science.gov (United States)

    Bazilevs, Y.; Moutsanidis, G.; Bueno, J.; Kamran, K.; Kamensky, D.; Hillman, M. C.; Gomez, H.; Chen, J. S.

    2017-03-01

    In this two-part paper we begin the development of a new class of methods for modeling fluid-structure interaction (FSI) phenomena for air blast. We aim to develop accurate, robust, and practical computational methodology, which is capable of modeling the dynamics of air blast coupled with the structure response, where the latter involves large, inelastic deformations and disintegration into fragments. An immersed approach is adopted, which leads to an a-priori monolithic FSI formulation with intrinsic contact detection between solid objects, and without formal restrictions on the solid motions. In Part I of this paper, the core air-blast FSI methodology suitable for a variety of discretizations is presented and tested using standard finite elements. Part II of this paper focuses on a particular instantiation of the proposed framework, which couples isogeometric analysis (IGA) based on non-uniform rational B-splines and a reproducing-kernel particle method (RKPM), which is a meshfree technique. The combination of IGA and RKPM is felt to be particularly attractive for the problem class of interest due to the higher-order accuracy and smoothness of both discretizations, and relative simplicity of RKPM in handling fragmentation scenarios. A collection of mostly 2D numerical examples is presented in each of the parts to illustrate the good performance of the proposed air-blast FSI framework.

  14. New UPLC coupled to mass spectrometry approaches for screening of non-volatile compounds as potential migrants from adhesives used in food packaging materials.

    Science.gov (United States)

    Canellas, E; Nerín, C; Moore, R; Silcock, P

    2010-05-07

    The objective of this study was to identify the non-volatile compounds as potential migrants from adhesives used in food packaging. A number of the current acrylic adhesive formulations were extracted and prepared for analysis. The extracts were screened using ultra-performance liquid chromatography coupled to a time-of-flight mass spectrometer detector (UPLC-TOF-MS). This approach allowed the identification of several components by a combination of exact mass and in-source collision induced dissociation (CID). Due to the lack of freely available information on adhesive formulations further analyses were undertaken using ultra-performance liquid chromatography coupled to high definition mass spectrometry (UPLC-HDMS). Using the Mass Fragment tool to interrogate fragmentation data, a wide series of compounds were identified, demonstrating the usefulness and importance of these tools for difficult problems. Moreover, using several packaging materials containing adhesives, qualitative migration tests were performed with Tenax as a food simulant. Several non-volatile compounds were identified as well in the Tenax which emphasizes the importance of this work and demonstrates that even the non-volatile compounds have the potential to migrate into food which is in contact with packaging materials. The main characteristics of the screening study and the results obtained are shown and discussed.

  15. Static headspace-multicapillary column with gas chromatography coupled to ion mobility spectrometry as a simple approach for the discrimination of crude and processed traditional Chinese medicines.

    Science.gov (United States)

    Cao, Gang; Shou, Qiyang; Li, Qinglin; Jiang, Jianping; Chen, Xiaocheng

    2014-11-01

    The processing procedure can alter the nature and chemical transformation of traditional Chinese medicine to accommodate different clinical dispensing and preparation requirements. In this study, static headspace-multicapillary column with gas chromatography coupled to ion mobility spectrometry was developed for the rapid and sensitive discrimination of crude and processed traditional Chinese medicine. Using Radix Paeoniae Alba as a traditional Chinese medicine model, the combined power of this approach was illustrated by classifying the crude and processed Radix Paeoniae Alba samples into two main categories. The contents of the main components in Radix Paeoniae Alba varied significantly. The established method could promote the use of ion mobility spectrometry in intrinsic quality control and differentiation of herbal medicines from other processed products or preparations.

  16. Hydrological budget of Lake Chad: assessment of lake-groundwater interaction by coupling Bayesian approach and chemical budget

    Science.gov (United States)

    Bouchez, Camille; Goncalves, Julio; Deschamps, Pierre; Seidel, Jean-Luc; Doumnang, Jean-Claude; Sylvestre, Florence

    2014-05-01

    Estimation of lake-groundwater interactions is a crucial step to constrain water balance of lacustrine and aquifer systems. Located in the Sahel, the Lake Chad is at the center of an endorheic basin of 2,5.106 km2. One of the most remarkable features of this terminal lake is that, despite the semi-arid context and high evaporation rates of the area, its waters are fresh. It is proposed in the literature that the solutes are evacuated in the underlying quaternary aquifer bearing witness to the importance of surface water and groundwater exchanges for the chemical regulation of the lake. The water balance of this system is still not fully understood. The respective roles of evaporation versus infiltration into the quaternary aquifer are particularly under constrained. To assess lake-groundwater flows, we used the previous conceptual hydrological model of the lake Chad proposed by Bader et al. (Hydrological Sciences Journal, 2011). This model involves six parameters including infiltration rate. A probabilistic inversion of parameters, based on an exploration of the parameters space through a Metropolis algorithm (a Monte Carlo Markov Chain method), allows the construction of an a posteriori Probability Density Function of each parameter yielding to the best fits between observed lake levels and simulated. Then, a chemical budget of a conservative element, such as chloride, is introduced in the water balance model using the optimal parameters resulting from the Bayesian inverse approach. The model simulates lake level and chloride concentration variations of lake Chad from 1956 up to 2008. Simulated lake levels are in overall agreement with the observations, with a Nash-Sutcliffe efficiency coefficient above 0.94 for all sets of parameters retained. The infiltration value, obtained by such probabilistic inversion approach, accounts for 120±20 mm/yr, representing 5% of the total outputs of the lake. However, simulated chloride concentrations are overestimated in

  17. Modeling the present and future impact of aviation on climate: an AOGCM approach with online coupled chemistry

    Directory of Open Access Journals (Sweden)

    P. Huszar

    2013-02-01

    Full Text Available This work assesses the impact of emissions from global aviation on climate, while focus is given on the temperature response. Our work is among the first that use an Atmosphere Ocean General Circulation Model (AOGCM online coupled with stratospheric chemistry and the chemistry of mid-troposphere relevant for aviation emissions. Compared to previous studies where either the chemical effects of aviation emissions were investigated using global chemistry transport models or the climate impact of aviation was under focus implementing prescribed perturbation fields or simplified chemistry schemes, our study uses emissions as inputs and provides the climate response as output. The model we use is the Météo-France CNRM-CM5.1 earth system model extended with the REPROBUS stratospheric scheme. The timehorizon of our interest is 1940–2100 assuming the A1B SRES scenario. We investigate the present and future impact of the most relevant aviation emissions (CO2, NOx, contrail and contrail induced cirrus – CIC as well as the impact of the non-CO2 emissions and the "Total" aviation impact. Aviation produced aerosol is not considered in the study.

    The general conclusion is that the aviation emissions result in a less pronounced climate signal than previous studies suggest. Moreover this signal is more unique at higher altitudes (above the mid-troposphere than near the surface.

    The global averaged near surface CO2 impact reaches around 0.1 °C by the end of the 21st century and can be even negative in the middle of the century. The non-CO2 impact remains positive during the whole 21st century reaching 0.2 °C in its second half. A similar warming is calculated for the CIC effect. The NOx emissions impact is almost negligible in our simulations, as the aviation induced ozone production was small in the model's chemical scheme. As a consequence the non-CO2 signal

  18. In-capillary approach to eliminate SDS interferences in antibody analysis by capillary electrophoresis coupled to mass spectrometry.

    Science.gov (United States)

    Sánchez-Hernández, Laura; Montealegre, Cristina; Kiessig, Steffen; Moritz, Bernd; Neusüß, Christian

    2016-12-23

    Capillary electrophoresis is an important technique for the characterization of monoclonal antibodies (mAbs), especially in the pharmaceutical context. However, identification is difficult as upscaling and hyphenation of used methods directly to mass spectrometry is often not possible due to separation medium components that are incompatible with MS detection. Here a CE-MS method for the analysis of mAbs is presented analyzing SDS-complexed samples. To obtain narrow and intensive peaks of SDS-treated antibodies, an in-capillary strategy was developed based on the co-injection of positively charged surfactants and methanol as organic solvent. For samples containing 0.2% (v/v) of SDS, recovered MS peak intensities up to 97 and 95% were achieved using cetyltrimethylammonium bromide or benzalkonium chloride, respectively. Successful removal of SDS was shown in neutral coated capillaries but also in a capillary with a positively charged coating applying reversed polarity. The usefulness of this in-capillary strategy was demonstrated also for other proteins and for antibodies dissolved in up to 10% v/v SDS solution, and in other SDS-containing matrices, including the sieving matrix used in a standard CE-SDS method and gel-buffers applied in SDS-PAGE methods. The developed CE-MS approaches enable fast and reproducible characterization of SDS-complexed antibodies.

  19. Basement depth estimation from gravity anomalies: two 2.5D approaches coupled with the exponential density contrast model

    Science.gov (United States)

    Chakravarthi, V.; Mallesh, K.; Ramamma, B.

    2017-03-01

    We develop two automatic techniques in the spatial domain using the exponential density contrast model (EDCM) to trace the bottom surface of a 2.5D sedimentary basin from the observed gravity anomalies. The interface between the sediments and basement is described with a finite strike polygonal source, whose depth ordinates become the unknown parameters to be estimated. The proposed automatic modeling technique makes use of the forward difference approximation and the inversion solves a system of normal equations using the ridge regression to estimate the unknown parameters. Furthermore, the proposed inversion technique simultaneously estimates the regional gravity background that is associated with the residual gravity anomaly. In either case, forward modeling is realized in the spatial domain through a method that combines both analytical and numerical approaches. The utility of each algorithm was successfully tested on a theoretically produced noisy residual gravity dataset. The validity of the inversion technique is also exemplified with the noisy gravity anomalies attributable to a synthetic structure in the presence of regional gravity background. We demonstrate that the magnitude of gravity anomaly is offset dependent and that it would influence the modeling result. Additionally, some applications with real gravity datasets from the Gediz and Büyük Menderes grabens in western Turkey using the derived EDCMs have produced geologically reasonable results which are in close agreement with those reported previously.

  20. Tracing wastewater effluents in surface and groundwaters: a couple approach with organic/inorganic tracers and isotopes

    Science.gov (United States)

    Petelet-Giraud, Emmanuelle; Baran, Nicole; Soulier, Coralie

    2017-04-01

    In the context of land use change, the origins of contamination of water resources are often multiple, including for a single chemical element or molecule. For instance, excess of nitrates in both surface and groundwater can originate from agricultural practices and wastewater effluents. The discrimination of the origins and vectors of contamination in the environment is both an environmental and societal issue in order to define an integrated water resources management at the catchment or water body scale by implementing appropriate measures to effectively struggle against pollution. The objective of this study is to define a methodology for the identification of a "domestic wastewater" contamination within surface waters and groundwater. An ideal tracer should be conservative, persistent in the different water compartments, present in quantity above the detection limit and originate from a single type of pollution source. There is, however, no ideal tracer in the strict sense. Indeed, even chloride which is present in quantity in wastewater, and which behaves conservatively in the environment, is not an univocal tracer of wastewater, as it may come from atmospheric inputs, from the dissolution of evaporitic rocks, from the salting of roads or from fertilizers. To overcome this limitation, in this study, we propose a multi-tracer approach (chemical and isotopic) to identify and validate the relevance of foreseen tracers. Among the relevant tracers of wastewater, the following may be used for their intrinsic or combined discriminant power: 1) organic effluent tracers: nitrogen contents and isotopic ratios of nitrogen and oxygen of nitrates; 2) tracer of detergents: boron contents and boron isotopes; 3) pharmaceuticals tracers: e.g. carbamazepine, ibuprofen, paracetamol, gadolinium anomaly; 4) life-style tracers: e.g. caffeine. The originality of the study relies on small capacities wastewater treatment plants without tertiary treatment process. Results on a

  1. Inhibition of the ferric uptake regulator by peptides derived from anti-FUR peptide aptamers: coupled theoretical and experimental approaches.

    Science.gov (United States)

    Cissé, Cheickna; Mathieu, Sophie V; Abeih, Mohamed B Ould; Flanagan, Lindsey; Vitale, Sylvia; Catty, Patrice; Boturyn, Didier; Michaud-Soret, Isabelle; Crouzy, Serge

    2014-12-19

    The FUR protein (ferric uptake regulator) is an iron-dependent global transcriptional regulator. Specific to bacteria, FUR is an attractive antibacterial target since virulence is correlated to iron bioavailability. Recently, four anti-FUR peptide aptamers, composed of 13 amino acid variable loops inserted into a thioredoxinA scaffold, were identified, which were able to interact with Escherichia coli FUR (EcFUR), inhibit its binding to DNA and to decrease the virulence of pathogenic E. coli in a fly infection model. The first characterization of anti-FUR linear peptides (pF1 6 to 13 amino acids) derived from the variable part of the F1 anti-FUR peptide aptamer is described herein. Theoretical and experimental approaches, in original combination, were used to study interactions of these peptides with FUR in order to understand their mechanism of inhibition. After modeling EcFUR by homology, docking with Autodock was combined with molecular dynamics simulations in implicit solvent to take into account the flexibility of the partners. All calculations were cross-checked either with other programs or with experimental data. As a result, reliable structures of EcFUR and its complex with pF1 are given and an inhibition pocket formed by the groove between the two FUR subunits is proposed. The location of the pocket was validated through experimental mutation of key EcFUR residues at the site of proposed peptide interaction. Cyclisation of pF1, mimicking the peptide constraint in F1, improved inhibition. The details of the interactions between peptide and protein were analyzed and a mechanism of inhibition of these anti-FUR molecules is proposed.

  2. A Coupled Remote Sensing and Simplified Surface Energy Balance Approach to Estimate Actual Evapotranspiration from Irrigated Fields

    Directory of Open Access Journals (Sweden)

    Assefa M. Melesse

    2007-06-01

    upstream and downstream basins. A major advantage of the energy-balance approach is that it can be used to quantify spatial extent of irrigated fields and their water-use dynamics without reference to source of water as opposed to a water- balance model which requires knowledge of both the magnitude and temporal distribution of rainfall and irrigation applied to fields.

  3. A coupled molecular and field-based approach to study microbial controls on methane flux in upland soils

    Science.gov (United States)

    Judd, C. R.; von Fischer, J. C.; Fierer, N.

    2007-12-01

    Predicting the responses of ecosystems to global change depends, in part, on understanding how soil microbial communities respond to external controls. To address this question, we are studying a relatively simple biogeochemical process: methane consumption in upland (i.e., well-drained, oxic) soils. In this process, methane molecules diffuse from the atmosphere into the soil, where they are consumed by methanotrophic bacteria. Because of the simplicity of this process, we have been able to develop a reaction-diffusion model that allows us to directly quantify methanotroph activity in situ from chamber-based measures of flux and diffusivity. Moreover, because the bacteria that oxidize methane come from a phylogenetically cohesive group, we can use molecular tools to quantify the size of methanotroph community and determine its species composition. Our application of these approaches on the Shortgrass Steppe Long-Term Ecological Research (SGS LTER) site in northeastern Colorado has revealed strong temporal and spatial patterns in methane uptake rates that are driven primarily by methanotroph activity, and very little by soil diffusivity. The temporal patterns in methanotroph activity follow seasonal changes in soil temperature and water content, with sharp reductions in activity associated with hot, dry conditions. Spatial patterns in activity follow differences in soil texture, with sandier soils expressing a greater range of methanotroph activity than clay soils. Although methanotroph abundances did not vary across soil types, the phylogenetic structure of the methanotroph communities differed significantly between clay and sand soil types. In addition, we found that the majority of methanotrophs were not the usual Type I or Type II, but instead were of the JR2 and JR3 types previously found only in a dry California grassland by Horz et al. AEM (2005). Together, these observations suggest that the species composition of methanotroph communities reflects changes in

  4. Relationship between the two-particle and the two-hole approach in the coupled cluster approximation, and its connection to the Green's function formalism

    Science.gov (United States)

    Feldman, G.; Fulton, T.; Liaw, S. S.; Lindgren, I.

    1990-02-01

    The results from two approaches, those from the coupled cluster expansion (CCA), and those from the Green's function formalism (GFF), are compared in perturbation theory. The atoms discussed consist of a nondegenerate core, plus or minus two electrons (two particle (2P) and two hole (2H) systems), such that the resulting atoms also have non-degenerate ground states. The specific cases considered are the He++ -He pair through third order, and, very briefly, the Be++ -Be pair in second order. The corresponding 2-electron non-relativistic (NR) Bethe-Salpeter (BS) Green's functions are 0-, 2-, or 4-electron (rather than just 0-electron, i.e., vacuum) expectation values. The general equivalence of the various approaches is demonstrated in detail for He: On the one hand, the 2P and 2H versions of the CCA are shown to give the same result for the ground state energy in these orders, provided the same atom is described in both versions. On the other hand, the CCA and the GFF are shown to yield equal results.

  5. Simultaneous spectrophotometric determination of trace copper, nickel, and cobalt ions in water samples using solid phase extraction coupled with partial least squares approaches

    Science.gov (United States)

    Guo, Yugao; Zhao, He; Han, Yelin; Liu, Xia; Guan, Shan; Zhang, Qingyin; Bian, Xihui

    2017-02-01

    A simultaneous spectrophotometric determination method for trace heavy metal ions based on solid-phase extraction coupled with partial least squares approaches was developed. In the proposed method, trace metal ions in aqueous samples were adsorbed by cation exchange fibers and desorbed by acidic solution from the fibers. After the ion preconcentration process, the enriched solution was detected by ultraviolet and visible spectrophotometer (UV-Vis). Then, the concentration of heavy metal ions were quantified by analyzing ultraviolet and visible spectrum with the help of partial least squares (PLS) approaches. Under the optimal conditions of operation time, flow rate and detection parameters, the overlapped absorption peaks of mixed ions were obtained. The experimental data showed that the concentration, which can be calculated through chemometrics method, of each metal ion increased significantly. The heavy metal ions can be enriched more than 80-fold. The limits of detection (LOD) for the target analytes of copper ions (Cu2 +), cobalt ions (Co2 +) and nickel ions (Ni2 +) mixture was 0.10 μg L- 1, 0.15 μg L- 1 and 0.13 μg L- 1, respectively. The relative standard deviations (RSD) were less than 5%. The performance of the solid-phase extraction can enrich the ions efficiently and the combined method of spectrophotometric detection and PLS can evaluate the ions concentration accurately. The work proposed here is an interesting and promising attempt for the trace ions determination in water samples and will have much more applied field.

  6. Computer Aided Design of Couplings

    OpenAIRE

    2011-01-01

    The research work explores computer-aided approach to the design of ten different couplings, viza viz: flange, solid rigid, hollow rigid, old ham/ cross-sliding, pin type flexible, sleeve, seller cone/compression, split muff, pulley flange and fairbian’s lap-box couplings. The approach utilizesstandard design equations of these couplings and link them together in computer software todetermine the design parameters of the couplings. The work reviews the procedural stepsinvolved in the design o...

  7. Computer Aided Design of Couplings

    OpenAIRE

    2011-01-01

    The research work explores computer-aided approach to the design of ten different couplings, viz a viz: flange, solid rigid, hollow rigid, old ham/ cross-sliding, pin type flexible, sleeve, seller cone/ compression, split muff, pulley flange and fairbian’s lap-box couplings. The approach utilizes standard design equations of these couplings and link them together in computer software to determine the design parameters of the couplings. The work reviews the procedural steps involved in the des...

  8. A novel approach of periodate oxidation coupled with HPLC-FLD for the quantitative determination of 3-chloro-1,2-propanediol in water and vegetable oil.

    Science.gov (United States)

    Hu, Zhixiong; Cheng, Peng; Guo, Mingli; Zhang, Weinong; Qi, Yutang

    2013-07-10

    A novel approach of periodate oxidation coupled with high-performance liquid chromatography (HPLC)-fluorescence detection (FLD) for the quantitative determination of 3-chloro-1,2-propanediol (3-MCPD) has been established. The essence of this approach lies in the production of chloroacetaldehyde by the oxidization cleavage of 3-MCPD with sodium periodate and the HPLC analysis of chloroacetaldehyde monitored by an FLD detector after fluorescence derivatization with adenine. The experimental parameters relating to the efficiency of the derivative reaction such as concentration of adenine, chloroacetaldehyde reaction temperature, and time were studied. Under the optimized conditions, the proposed method can provide high sensitivity, good linearity (r(2) = 0.999), and repeatability (percent relative standard deviations between 2.57% and 3.44%), the limits of detection and quantification were 0.36 and 1.20 ng/mL, respectively, and the recoveries obtained for water samples were in the range 93.39-97.39%. This method has been successfully applied to the analysis of real water samples. Also this method has been successfully used for the analysis of vegetable oil samples after pretreatment with liquid-liquid extraction; the recoveries obtained by a spiking experiment with soybean oil ranged from 96.27% to 102.42%. In comparison with gas chromatography or gas chromatography-mass spectrometry, the proposed method can provide the advantages of simple instrumental requirement, easy operation, low cost, and high efficiency, thus making this approach another good choice for the sensitive determination of 3-MCPD.

  9. KANTBP 2.0: New version of a program for computing energy levels, reaction matrix and radial wave functions in the coupled-channel hyperspherical adiabatic approach

    Science.gov (United States)

    Chuluunbaatar, O.; Gusev, A. A.; Vinitsky, S. I.; Abrashkevich, A. G.

    2008-11-01

    A FORTRAN 77 program for calculating energy values, reaction matrix and corresponding radial wave functions in a coupled-channel approximation of the hyperspherical adiabatic approach is presented. In this approach, a multi-dimensional Schrödinger equation is reduced to a system of the coupled second-order ordinary differential equations on a finite interval with homogeneous boundary conditions: (i) the Dirichlet, Neumann and third type at the left and right boundary points for continuous spectrum problem, (ii) the Dirichlet and Neumann type conditions at left boundary point and Dirichlet, Neumann and third type at the right boundary point for the discrete spectrum problem. The resulting system of radial equations containing the potential matrix elements and first-derivative coupling terms is solved using high-order accuracy approximations of the finite element method. As a test desk, the program is applied to the calculation of the reaction matrix and radial wave functions for 3D-model of a hydrogen-like atom in a homogeneous magnetic field. This version extends the previous version 1.0 of the KANTBP program [O. Chuluunbaatar, A.A. Gusev, A.G. Abrashkevich, A. Amaya-Tapia, M.S. Kaschiev, S.Y. Larsen, S.I. Vinitsky, Comput. Phys. Commun. 177 (2007) 649-675]. Program summaryProgram title: KANTBP Catalogue identifier: ADZH_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZH_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 20 403 No. of bytes in distributed program, including test data, etc.: 147 563 Distribution format: tar.gz Programming language: FORTRAN 77 Computer: Intel Xeon EM64T, Alpha 21264A, AMD Athlon MP, Pentium IV Xeon, Opteron 248, Intel Pentium IV Operating system: OC Linux, Unix AIX 5.3, SunOS 5.8, Solaris, Windows XP RAM: This depends on the

  10. Using the PCRaster-POLFLOW approach to GIS-based modelling of coupled groundwater-surface water hydrology in the Forsmark Area

    Energy Technology Data Exchange (ETDEWEB)

    Jarsjoe, Jerker; Shibuo, Yoshihiro; Destouni, Georgia [Stockholm Univ. (Sweden). Dept. of Physical Geography and Quaternary Geology

    2004-09-01

    The catchment-scale hydrologic modelling approach PCRaster-POLFLOW permits the integration of environmental process modelling functions with classical GIS functions such as database maintenance and screen display. It has previously successfully been applied at relatively large river basins and catchments, such as Rhine, Elbe and Norrstroem, for modelling stream water flow and nutrient transport. In this study, we review the PCRaster-POLFLOW modelling approach and apply it using a relatively fine spatial resolution to the smaller catchment of Forsmark. As input we use data from SKB's database, which includes detailed data from Forsmark (and Simpevarp), since these locations are being investigated as part of the process to find a suitable location for a deep repository for spent nuclear fuel. We show, by comparison with independently measured, area-averaged runoff data, that the PCRaster-POLFLOW model produces results that, without using site-specific calibration, agree well with these independent measurements. In addition, we deliver results for four planned hydrological stations within the Forsmark catchment thus allowing for future direct comparisons with streamflow monitoring. We also show that, and how, the PCRaster-POLFLOW model in its present state can be used for predicting average seasonal streamflow. The present modelling exercise provided insights into possible ways of extending and using the PCRaster-POLFLOW model for applications beyond its current main focus of surface water hydrology. In particular, regarding analysis of possible surface water-groundwater interactions, we identify the Analytic Element Method for groundwater modelling together with its GIS-based pre- and post processor ArcFlow as suitable and promising for use in combination with the PCRaster-POLFLOW modelling approach. Furthermore, for transport modelling, such as that of radionuclides entering the coupled shallow groundwater-surface water hydrological system from possible deep

  11. KANTBP: A program for computing energy levels, reaction matrix and radial wave functions in the coupled-channel hyperspherical adiabatic approach

    Science.gov (United States)

    Chuluunbaatar, O.; Gusev, A. A.; Abrashkevich, A. G.; Amaya-Tapia, A.; Kaschiev, M. S.; Larsen, S. Y.; Vinitsky, S. I.

    2007-10-01

    A FORTRAN 77 program is presented which calculates energy values, reaction matrix and corresponding radial wave functions in a coupled-channel approximation of the hyperspherical adiabatic approach. In this approach, a multi-dimensional Schrödinger equation is reduced to a system of the coupled second-order ordinary differential equations on the finite interval with homogeneous boundary conditions of the third type. The resulting system of radial equations which contains the potential matrix elements and first-derivative coupling terms is solved using high-order accuracy approximations of the finite-element method. As a test desk, the program is applied to the calculation of the energy values and reaction matrix for an exactly solvable 2D-model of three identical particles on a line with pair zero-range potentials. Program summaryProgram title: KANTBP Catalogue identifier: ADZH_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZH_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 4224 No. of bytes in distributed program, including test data, etc.: 31 232 Distribution format: tar.gz Programming language: FORTRAN 77 Computer: Intel Xeon EM64T, Alpha 21264A, AMD Athlon MP, Pentium IV Xeon, Opteron 248, Intel Pentium IV Operating system: OC Linux, Unix AIX 5.3, SunOS 5.8, Solaris, Windows XP RAM: depends on (a) the number of differential equations; (b) the number and order of finite-elements; (c) the number of hyperradial points; and (d) the number of eigensolutions required. Test run requires 30 MB Classification: 2.1, 2.4 External routines: GAULEG and GAUSSJ [W.H. Press, B.F. Flanery, S.A. Teukolsky, W.T. Vetterley, Numerical Recipes: The Art of Scientific Computing, Cambridge University Press, Cambridge, 1986] Nature of problem: In the hyperspherical adiabatic

  12. Quantifying the effects of three-dimensional subsurface heterogeneity on Hortonian runoff processes using a fully-coupled numerical, stochastic approach.

    Energy Technology Data Exchange (ETDEWEB)

    Maxwell, R M; Kollet, S J

    2007-08-23

    The impact of three-dimensional subsurface heterogeneity on hillslope runoff generated by excess infiltration (so called Hortonian runoff) is examined. A fully-coupled, parallel subsurface overland flow model is used to simulate runoff from an idealized hillslope. Ensembles of correlated, Gaussian random fields of saturated hydraulic conductivity are used to create uncertainty and variability (i.e. structure) due to subsurface heterogeneity. A large number of cases are simulated in a parametric manner with variance of the hydraulic conductivity varied over two orders of magnitude. These cases include rainfall rates above, equal and below the geometric mean of the hydraulic conductivity distribution. These cases are also compared to theoretical considerations of runoff production based on simple assumptions regarding (1) the rainfall rate and the value of hydraulic conductivity in the surface cell using a spatially-indiscriminant approach; and (2) a percolation-theory type approach to incorporate so-called runon. Simulations to test the ergodicity of hydraulic conductivity on hillslope runoff are also performed. Results show three-dimensional features (particularly in the vertical dimension) in the hydraulic conductivity distributions that create shallow perching, which has an important effect on runoff behavior that is fundamentally different in character than previous two dimensional analyses. The simple theories are shown to be very poor predictors of the saturated area that might runoff due to excess infiltration. It is also shown that ergodicity is reached only for a large number of integral scales ({approx}30) and not for cases where the rainfall rate is less than the geometric mean of the saturated hydraulic conductivity.

  13. Assessment of the effects of metabolism on the estrogenic activity of xenoestrogens: a two-stage approach coupling human liver microsomes and a yeast estrogenicity assay.

    Science.gov (United States)

    Elsby, R; Maggs, J L; Ashby, J; Paton, D; Sumpter, J P; Park, B K

    2001-02-01

    Concern that the reproductive health of humans is being affected by exposure to xenoestrogens has led to the development of various in vitro and in vivo screening assays for the identification of suspected xenoestrogens. However, the estrogenic activity of a chemical determined in vitro may not necessarily predict its activity in vivo if the chemical is metabolized during the assay and/or in vivo. Therefore, to investigate the role of metabolism in modulating the estrogenic activity of suspected xenoestrogens, we have devised a two-stage approach coupling incubations with either human or rat hepatic microsomes with a yeast estrogenicity (transcription) assay. We have assessed the activity of the proestrogenic pesticide 99.5% methoxychlor [1,1,1-trichloro-2,2-bis-(4-methoxyphenyl)ethane, MXC] (EC(50) = 4.45 +/- 1.9 ,icroM, n = 6) and a structural analog, methoxybisphenol A [2,2-bis-(4-methoxyphenyl) propane, MBPA], in the yeast estrogenicity assay and also established that yeast (Saccharomyces cerevisiae), unlike human liver microsomes, are not able to demethylate MXC or MBPA to estrogenic metabolites. This indicates that the proestrogen MXC has weak intrinsic estrogenic activity. Using 99.5% MXC and 17beta-estradiol as paradigms, we have demonstrated how metabolism can enhance or suppress, respectively, estrogenic activity. The effect of metabolism on the activities of the weak xenoestrogens 3,17beta-bisdesoxyestradiol [1,3,5(10)-estratriene] and 6-hydroxytetralin (5,6,7,8-tetrahydro-2-naphthol) was also assessed. This two-stage approach can distinguish the estrogenic activity of a suspect chemical from the activity due to its more, or less, active metabolites and will aid in the evaluation of novel xenoestrogens and, more importantly, proestrogens.

  14. Fourier-transform infrared spectroscopy coupled with a classification machine for the analysis of blood plasma or serum: a novel diagnostic approach for ovarian cancer.

    Science.gov (United States)

    Gajjar, Ketan; Trevisan, Júlio; Owens, Gemma; Keating, Patrick J; Wood, Nicholas J; Stringfellow, Helen F; Martin-Hirsch, Pierre L; Martin, Francis L

    2013-07-21

    Currently available screening tests do not deliver the required sensitivity and specificity for accurate diagnosis of ovarian or endometrial cancer. Infrared (IR) spectroscopy of blood plasma or serum is a rapid, versatile, and relatively non-invasive approach which could characterize biomolecular alterations due to cancer and has potential to be utilized as a screening or diagnostic tool. In the past, no such approach has been investigated for its applicability in screening and/or diagnosis of gynaecological cancers. We set out to determine whether attenuated total reflection Fourier-transform IR (ATR-FTIR) spectroscopy coupled with a proposed classification machine could be applied to IR spectra obtained from plasma and serum for accurate class prediction (cancer vs. normal). Plasma and serum samples were obtained from ovarian cancer cases (n = 30), endometrial cancer cases (n = 30) and non-cancer controls (n = 30), and subjected to ATR-FTIR spectroscopy. Four derived datasets were processed to estimate the real-world diagnosis of ovarian and endometrial cancer. Classification results for ovarian cancer were remarkable (up to 96.7%), whereas endometrial cancer was classified with a relatively high accuracy (up to 81.7%). The results from different combinations of feature extraction and classification methods, and also classifier ensembles, were compared. No single classification system performed best for all different datasets. This demonstrates the need for a framework that can accommodate a diverse set of analytical methods in order to be adaptable to different datasets. This pilot study suggests that ATR-FTIR spectroscopy of blood is a robust tool for accurate diagnosis, and carries the potential to be utilized as a screening test for ovarian cancer in primary care settings. The proposed classification machine is a powerful tool which could be applied to classify the vibrational spectroscopy data of different biological systems (e.g., tissue, urine, saliva

  15. Glass forming range of the Ti-Fe-Si amorphous alloys: An effective materials-design approach coupling CALPHAD and topological instability criterion

    Science.gov (United States)

    Zhao, Guo-Hua; Mao, Huahai; Louzguine-Luzgin, Dmitri V.

    2016-11-01

    A method of composition design for metallic glasses was proposed by using the Calculation of Phase Diagrams (CALPHAD) with the assistance of the topological instability criterion. This methodology was demonstrated in the quick and effective searching of glass-forming regions for Ti-Fe-Si and Ti-Zr-Fe-Si alloys containing no biologically toxic elements, e.g., Ni and Cu. In addition, the Ti-Fe-Si system may promote the glass formation owing to the existence of a deep eutectic at the Ti-rich corner. A self-consistent thermodynamic database was constructed based on the CALPHAD approach. The liquidus projection, isothermal sections, and the enthalpy of mixing were calculated by using the database. On the basis of these calculations coupling with the topological instability "lambda λ criterion," the potential glass-forming alloy compositions in a narrow region were suggested for experimental validation. Thereafter, the isothermal sections of the Ti-Zr-Fe-Si quaternary system were calculated at certain contents of Zr. The designed alloys were prepared by arc-melting and followed by melt-spinning to the ribbon shape. The experimental verifications matched reasonably well with the theoretical calculations. This work offers new insights for predicting glass-forming alloys based on thermodynamic arguments; it shall be of benefit for the exploration of new metallic glasses.

  16. Modeling the impact of climate change on sediment transport and morphology in coupled watershed-coast systems:A case study using an integrated approach

    Institute of Scientific and Technical Information of China (English)

    Achilleas GSAMARAS; Christopher GKOUTITAS

    2014-01-01

    Climate change is an issue of major concern nowadays. Its impact on the natural and human environment is studied intensively, as the expected shift in climate will be significant in the next few decades. Recent experience shows that the effects will be critical in coastal areas, resulting in erosion and inundation phenomena worldwide. In addition to that, coastal areas are subject to"pressures"from upstream watersheds in terms of water quality and sediment transport. The present paper studies the impact of climate change on sediment transport and morphology in the aforementioned coupled system. The study regards a sandy coast and its upstream watershed in Chalkidiki, North Greece; it is based on: (a) an integrated approach for the quantitative correlation of the two through numerical modeling, developed by the authors, and (b) a calibrated application of the relevant models Soil and Water Assessment Tool (SWAT) and PELNCON-M, applied to the watershed and the coastal zone, respectively. The examined climate change scenarios focus on a shift of the rainfall distribution towards fewer and more extreme rainfall events, and an increased frequency of occurrence of extreme wave events. Results indicate the significance of climatic pressures in wide-scale sediment dynamics, and are deemed to provide a useful perspective for researchers and policy planners involved in the study of coastal morphology evolution in a changing climate.

  17. Trace Element Analysis of Minerals in Magmatic-Hydrothermal Ores by Laser Ablation Inductively-Coupled Plasma Mass Spectrometry: Approaches and Opportunities

    Directory of Open Access Journals (Sweden)

    Nigel Cook

    2016-10-01

    Full Text Available Laser ablation inductively-coupled plasma mass spectrometry (LA-ICP-MS has rapidly established itself as the method of choice for generation of multi-element datasets for specific minerals, with broad applications in Earth science. Variation in absolute concentrations of different trace elements within common, widely distributed phases, such as pyrite, iron-oxides (magnetite and hematite, and key accessory minerals, such as apatite and titanite, can be particularly valuable for understanding processes of ore formation, and when trace element distributions vary systematically within a mineral system, for a vector approach in mineral exploration. LA-ICP-MS trace element data can assist in element deportment and geometallurgical studies, providing proof of which minerals host key elements of economic relevance, or elements that are deleterious to various metallurgical processes. This contribution reviews recent advances in LA-ICP-MS methodology, reference standards, the application of the method to new mineral matrices, outstanding analytical uncertainties that impact on the quality and usefulness of trace element data, and future applications of the technique. We illustrate how data interpretation is highly dependent on an adequate understanding of prevailing mineral textures, geological history, and in some cases, crystal structure.

  18. An integrated approach coupling physically based models and probabilistic method to assess quantitatively landslide susceptibility at different scale: application to different geomorphological environments

    Science.gov (United States)

    Vandromme, Rosalie; Thiéry, Yannick; Sedan, Olivier; Bernardie, Séverine

    2016-04-01

    Landslide hazard assessment is the estimation of a target area where landslides of a particular type, volume, runout and intensity may occur within a given period. The first step to analyze landslide hazard consists in assessing the spatial and temporal failure probability (when the information is available, i.e. susceptibility assessment). Two types of approach are generally recommended to achieve this goal: (i) qualitative approach (i.e. inventory based methods and knowledge data driven methods) and (ii) quantitative approach (i.e. data-driven methods or deterministic physically based methods). Among quantitative approaches, deterministic physically based methods (PBM) are generally used at local and/or site-specific scales (1:5,000-1:25,000 and >1:5,000, respectively). The main advantage of these methods is the calculation of probability of failure (safety factor) following some specific environmental conditions. For some models it is possible to integrate the land-uses and climatic change. At the opposite, major drawbacks are the large amounts of reliable and detailed data (especially materials type, their thickness and the geotechnical parameters heterogeneity over a large area) and the fact that only shallow landslides are taking into account. This is why they are often used at site-specific scales (> 1:5,000). Thus, to take into account (i) materials' heterogeneity , (ii) spatial variation of physical parameters, (iii) different landslide types, the French Geological Survey (i.e. BRGM) has developed a physically based model (PBM) implemented in a GIS environment. This PBM couples a global hydrological model (GARDENIA®) including a transient unsaturated/saturated hydrological component with a physically based model computing the stability of slopes (ALICE®, Assessment of Landslides Induced by Climatic Events) based on the Morgenstern-Price method for any slip surface. The variability of mechanical parameters is handled by Monte Carlo approach. The

  19. Supergravity couplings: a geometric formulation

    OpenAIRE

    Binetruy, P.; Girardi, G.; Grimm, R

    2000-01-01

    This report provides a pedagogical introduction to the description of the general Poincare supergravity/matter/Yang-Mills couplings using methods of Kahler superspace geometry. At a more advanced level this approach is generalized to include tensor field and Chern-Simons couplings in supersymmetry and supergravity, relevant in the context of weakly and strongly coupled string theories.

  20. Supergravity couplings a geometric formulation

    CERN Document Server

    Binétruy, Pierre; Grimm, R

    2001-01-01

    This report provides a pedagogical introduction to the description of the general Poincare supergravity/matter/Yang-Mills couplings using methods of Kahler superspace geometry. At a more advanced level this approach is generalized to include tensor field and Chern-Simons couplings in supersymmetry and supergravity, relevant in the context of weakly and strongly coupled string theories.

  1. Entrepreneurial Couples

    DEFF Research Database (Denmark)

    Dahl, Michael S.; Van Praag, Mirjam; Thompson, Peter

    2015-01-01

    We study motivations for and outcomes of couples starting up a joint firm, using a sample of 1,069 Danish couples that established a joint enterprise between 2001 and 2010, while comparing them to a set of comparable firms and couples. The main motivation for joint entrepreneurship is to create...

  2. An Application of the Individual Channel Analysis and Design Approach to Control of a Two-input Two-output Coupled-tanks System

    Directory of Open Access Journals (Sweden)

    David J. Murray-Smith

    2012-01-01

    Full Text Available Frequency-domain methods have provided an established approach to the analysis and design of single-loop feedback control systems in many application areas for many years. Individual Channel Analysis and Design (ICAD is a more recent development that allows neo-classical frequency-domain analysis and design methods to be applied to multi-input multi-output control problems. This paper provides a case study illustrating the use of the ICAD methodology for an application involving liquid-level control for a system based on two coupled tanks. The complete nonlinear dynamic model of the plant is presented for a case involving two input flows of liquid and two output variables, which are the depths of liquid in the two tanks. Linear continuous proportional plus integral controllers are designed on the basis of linearised plant models to meet a given set of performance specifications for this two-input two-output multivariable control system and a computer simulation of the nonlinear model and the controllers is then used to demonstrate that the overall closed-loop performance meets the given requirements. The resulting system has been implemented in hardware and the paper includes experimental results which demonstrate good agreement with simulation predictions. The performance is satisfactory in terms of steady-state behaviour, transient responses, interaction between the controlled variables, disturbance rejection and robustness to changes within the plant. Further simulation results, some of which involve investigations that could not be carried out in a readily repeatable fashion by experimental testing, give support to the conclusion that this neo-classical ICAD framework can provide additional insight within the analysis and design processes for multi-input multi-output feedback control systems.

  3. Impact of land cover data on the simulation of urban heat island for Berlin using WRF coupled with bulk approach of Noah-LSM

    Science.gov (United States)

    Li, Huidong; Wolter, Michael; Wang, Xun; Sodoudi, Sahar

    2017-09-01

    Urban-rural difference of land cover is the key determinant of urban heat island (UHI). In order to evaluate the impact of land cover data on the simulation of UHI, a comparative study between up-to-date CORINE land cover (CLC) and Urban Atlas (UA) with fine resolution (100 and 10 m) and old US Geological Survey (USGS) data with coarse resolution (30 s) was conducted using the Weather Research and Forecasting model (WRF) coupled with bulk approach of Noah-LSM for Berlin. The comparison between old data and new data partly reveals the effect of urbanization on UHI and the historical evolution of UHI, while the comparison between different resolution data reveals the impact of resolution of land cover on the simulation of UHI. Given the high heterogeneity of urban surface and the fine-resolution land cover data, the mosaic approach was implemented in this study to calculate the sub-grid variability in land cover compositions. Results showed that the simulations using UA and CLC data perform better than that using USGS data for both air and land surface temperatures. USGS-based simulation underestimates the temperature, especially in rural areas. The longitudinal variations of both temperature and land surface temperature show good agreement with urban fraction for all the three simulations. To better study the comprehensive characteristic of UHI over Berlin, the UHI curves (UHIC) are developed for all the three simulations based on the relationship between temperature and urban fraction. CLC- and UA-based simulations show smoother UHICs than USGS-based simulation. The simulation with old USGS data obviously underestimates the extent of UHI, while the up-to-date CLC and UA data better reflect the real urbanization and simulate the spatial distribution of UHI more accurately. However, the intensity of UHI simulated by CLC and UA data is not higher than that simulated by USGS data. The simulated air temperature is not dominated by the land cover as much as the land

  4. Bond Operator Mean Field Approach to the Magnetization Plateaux in Quantum Antiferromagnets —Application to the S=1/2 Coupled Dimerized Zigzag Heisenberg Chains—

    Science.gov (United States)

    Hida, Kazuo; Shiino, Masaru; Chen, Wei

    2004-06-01

    The magnetization plateaux in two dimensionally coupled S=1/2 dimerized zigzag Heisenberg chains are investigated by means of the bond operator mean field approximation. In the absence of the interchain coupling, this model is known to have a plateau at half of the saturation magnetization accompanied by the spontaneous translational symmetry breakdown. The parameter regime in which the plateau appears is reproduced well within the present approximation. In the presence of the interchain coupling, this plateau is shown to be suppressed. This result is also supported by the numerical diagonalization calculation.

  5. Entrepreneurial Couples

    DEFF Research Database (Denmark)

    Dahl, Michael S.; Van Praag, Mirjam; Thompson, Peter

    We study possible motivations for co-entrepenurial couples to start up a joint firm, using a sample of 1,069 Danish couples that established a joint enterprise between 2001 and 2010. We compare their pre-entry characteristics, firm performance and postdissolution private and financial outcomes...... with a selected set of comparable firms and couples. We find evidence that couples often establish a business together because one spouse – most commonly the female – has limited outside opportunities in the labor market. However, the financial benefits for each of the spouses, and especially the female...

  6. Entrepreneurial Couples

    DEFF Research Database (Denmark)

    Dahl, Michael S.; Van Praag, Mirjam; Thompson, Peter

    2015-01-01

    We study possible motivations for co-entreprenurial couples to start up a joint firm, using a sample of 1,069 Danish couples that established a joint enterprise between 2001 and 2010. We compare their pre-entry characteristics, firm performance and post-dissolution private and financial outcomes...... with a selected set of comparable firms and couples. We find evidence that couples often establish a business together because one spouse – most commonly the female – has limited outside opportunities in the labor market. However, the financial benefits for each of the spouses, and especially the female...

  7. Entrepreneurial Couples

    DEFF Research Database (Denmark)

    Dahl, Michael S.; Van Praag, Mirjam; Thompson, Peter

    We study possible motivations for co-entrepenurial couples to start up a joint firm, us-ing a sample of 1,069 Danish couples that established a joint enterprise between 2001 and 2010. We compare their pre-entry characteristics, firm performance and post-dissolution private and financial outcomes...... with a selected set of comparable firms and couples. We find evidence that couples often establish a business together because one spouse - most commonly the female - has limited outside opportunities in the labor market. However, the financial benefits for each of the spouses, and especially the female...

  8. Diversity-oriented approach to macrocyclic cyclophane derivatives by Suzuki-Miyaura cross-coupling and olefin metathesis as key steps.

    Science.gov (United States)

    Kotha, Sambasivarao; Chavan, Arjun S; Shaikh, Mobin

    2012-01-01

    Palladium-catalyzed Suzuki-Miyaura (SM) cross-coupling reaction with allylboronic acid pinacol ester and titanium assisted cross-metathesis (CM)/ring-closing metathesis (RCM) cascade has been used to synthesize macrocyclic cyclophane derivatives.

  9. Gyroscopes orbiting black holes: A frequency-domain approach to precession and spin-curvature coupling for spinning bodies on generic Kerr orbits

    OpenAIRE

    Ruangsri, Uchupol; Vigeland, Sarah J.; Hughes, Scott A.

    2015-01-01

    A small body orbiting a black hole follows a trajectory that, at leading order, is a geodesic of the black hole spacetime. Much effort has gone into computing "self force" corrections to this motion, arising from the small body's own contributions to the system's spacetime. Another correction to the motion arises from coupling of the small body's spin to the black hole's spacetime curvature. Spin-curvature coupling drives a precession of the small body, and introduces a "force" (relative to t...

  10. A coupled stable isotope-size spectrum approach to understanding pelagic food-web dynamics: A case study from the southwest sub-tropical Pacific

    Science.gov (United States)

    Hunt, B. P. V.; Allain, V.; Menkes, C.; Lorrain, A.; Graham, B.; Rodier, M.; Pagano, M.; Carlotti, F.

    2015-03-01

    This study investigated the food web structure of the oligotrophic picophytoplankton-dominated pelagic ecosystem in the vicinity of New Caledonia, within the Archipelagic Deep Basin (ARCH) province of the southwest sub-tropical Pacific. Nitrogen stable isotope (δ15N) data were collected for mesozooplankton (0.2-2 mm), macrozooplankton (2-20 mm), micronekton (20-200 mm) and nekton (>200 mm) during 2002-2004 and 2011. Using a coupled δ15N size-spectrum approach, we estimated (1) organism trophic level (TL); (2) food chain length (FCL); (3) predator prey mass ratio (PPMR); and (4) transfer efficiency (TE). The role of phytoplankton size structure in determining these parameters was investigated. Applying a trophic enrichment factor (TEF) of 3.4, maximum TL was calculated at ~5. The number of TLs spanned by each length class was 1.97 for mesozooplankton, 2.07 for macrozooplankton, 2.75 for micronekton, and 2.21 for nekton. Estimated PPMR was 10,099:1 for mesozooplankton, 3683:1 for macrozooplankton/micronekton, and 2.44×105:1 for nekton, corresponding to TEs of 6.3%, 8.5% and 2.4%, respectively. PPMR and TE were strongly influenced by the TEF used, and TEF 3.4 likely over and underestimated PPMR and TE, respectively, for mesozooplankton and macrozooplankton/micronekton. Comparatively low PPMR for mesozooplankton and macrozooplankton/micronekton indicated longer food chains and higher connectivity within these groups than for the nekton. Conversely, the high PPMR yet high trophic niche width for the nekton indicated that they prey primarily on macrozooplankton/micronekton, with a relatively high degree of dietary specialisation. Our results are discussed in the context of other marine food webs. The ARCH food chain was found to be 1-1.5 trophic levels longer than the eutrophic micro-/nanophytoplankton-dominated Californian upwelling system, providing empirical support for the role of phytoplankton size in determining FCL. Group specific PPMR estimates demonstrated

  11. Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules.

    Science.gov (United States)

    Paricharak, Shardul; Cortés-Ciriano, Isidro; IJzerman, Adriaan P; Malliavin, Thérèse E; Bender, Andreas

    2015-01-01

    targets and the potency on plasmodial DHFR for the GSK TCAMS dataset, which comprises 13,533 compounds displaying strong anti-malarial activity. 534 of those compounds were identified as DHFR inhibitors by the target prediction algorithm, while the PCM algorithm identified 25 compounds, and 23 compounds (predicted pIC50 > 7) were identified by both methods. Overall, this integrated approach simultaneously provides target and potency/affinity predictions for small molecules. Graphical abstractProteochemometric modelling coupled to in silico target prediction.

  12. A modular approach to marine macrolide construction. 4. Assembly of C36-C51 and C29-C44 building blocks and evaluation of key coupling reactions targeting spongistatin 1 (altohyrtin A).

    Science.gov (United States)

    Ciblat, Stephane; Kim, Jungchul; Stewart, Catherine A; Wang, Jizhou; Forgione, Pat; Clyne, Dean; Paquette, Leo A

    2007-02-15

    Routes have been developed for the stereocontrolled elaboration of two highly functionalized sectors of spongistatin 1. The approach to ring F takes advantage of B-alkyl Suzuki-Miyaura coupling to install the C44-C45 bond. The E-ring pyran moiety was generated by acylation of an alpha-sulfonyl carbanion, the stereogenic centers of which were incorporated by sequential asymmetric aldol reactions. [structure: see text].

  13. Restricted ensemble-referenced Kohn-Sham versus broken symmetry approaches in density functional theory : Magnetic coupling in Cu binuclear complexes

    NARCIS (Netherlands)

    Moreira, Iberio de P. R.; Costa, Ramon; Filatov, Michael; Illas, Francesc

    2007-01-01

    The performance of density functional theory in estimating the magnetic coupling constant in a series of Cu(II) binuclear complexes is investigated by making use of two open shell formalisms: the broken symmetry and the spin-restricted ensemble-referenced Kohn-Sham methods. The strong dependence of

  14. Deriving Accurate Interproton Distances from ROESY Spectra with Limited Knowledge of Scalar Coupling Constants via the CARNIVAL Algorithm. An Iterative Complete-Relaxation-Matrix Approach

    Science.gov (United States)

    Liu, H.; Banville, D. L.; Basus, V. J.; James, T. L.

    A method (termed CARNIVAL) for accurately determining distances from proton homonuclear rotating-frame Overhauser effect spectroscopy (ROESY) is described. The method entails an iterative calculation of the relaxation matrix using methodology introduced with the MARDIGRAS algorithm for analysis of two-dimensional nuclear Overhauser effect spectra (B. A. Borgias and T. L. James, J. Magn. Reson.87, 475, 1990). The situation is complicated in the case of ROESY as spectral peak intensities are influenced by resonance offset and contributions from homonuclear Hartmann-Hahn (HOHAHA) transfer if the nuclear spins are related by scalar coupling. The effects of spin-locking field strength on distance determinations and the ensuing distance errors incurred when HOHAHA corrections are made with limited knowledge of scalar ( J) coupling information have been evaluated using simulated ROESY intensities with a model peptide structure. It has been demonstrated that accurate distances can be obtained with little or no explicit knowledge of the homonuclear coupling constants over a moderate range of spin-locking field strengths. The CARNIVAL algorithm has been utilized to determine distances in a decapeptide using experimental ROESY data without measured coupling constants.

  15. Palladium-catalyzed cross-coupling reaction of diazo compounds and vinyl boronic acids: an approach to 1,3-diene compounds.

    Science.gov (United States)

    Xia, Yamu; Xia, Ying; Liu, Zhen; Zhang, Yan; Wang, Jianbo

    2014-08-15

    A palladium-catalyzed oxidative cross-coupling of vinyl boronic acids and cyclic α-diazocarbonyl compounds has been reported. The reaction constitutes an efficient method for the synthesis of 1,3-diene compounds bearing a ring structure. Mechanistically, the reaction involves migratory insertion of palladium carbene as the key step.

  16. Nonadiabatic Coupling

    Science.gov (United States)

    Kryachko, Eugene S.

    The general features of the nonadiabatic coupling and its relation to molecular properties are surveyed. Some consequences of the [`]equation of motion', formally expressing a [`]smoothness' of a given molecular property within the diabatic basis, are demonstrated. A particular emphasis is made on the relation between a [`]smoothness' of the electronic dipole moment and the generalized Mulliken-Hush formula for the diabatic electronic coupling.

  17. A new approach based on off-line coupling of high-performance liquid chromatography with gas chromatography-mass spectrometry to determine acrylamide in coffee brew.

    Science.gov (United States)

    Blanch, Gracia Patricia; Morales, Francisco José; Moreno, Fernando de la Peña; del Castillo, María Luisa Ruiz

    2013-01-01

    A new method based on off-line coupling of LC with GC in replacement of conventional sample preparation techniques is proposed to analyze acrylamide in coffee brews. The method involves the preseparation of the sample by LC, the collection of the selected fraction, its concentration under nitrogen, and subsequent analysis by GC coupled with MS. The composition of the LC mobile phase and the flow rate were studied to select those conditions that allowed separation of acrylamide without coeluting compounds. Under the conditions selected recoveries close to 100% were achieved while LODs and LOQs equal to 5 and 10 μg/L for acrylamide in brewed coffee were obtained. The method developed enabled the reliable detection of acrylamide in spiked coffee beverage samples without further clean-up steps or sample manipulation.

  18. Critical Slowing of Density Fluctuations Approaching the Isotropic-Nematic Transition in Liquid Crystals: 2D IR Measurements and Mode Coupling Theory.

    Science.gov (United States)

    Sokolowsky, Kathleen P; Bailey, Heather E; Hoffman, David J; Andersen, Hans C; Fayer, Michael D

    2016-07-21

    Two-dimensional infrared (2D IR) data are presented for a vibrational probe in three nematogens: 4-cyano-4'-pentylbiphenyl, 4-cyano-4'-octylbiphenyl, and 4-(trans-4-amylcyclohexyl)-benzonitrile. The spectral diffusion time constants in all three liquids in the isotropic phase are proportional to [T*/(T - T*)](1/2), where T* is 0.5-1 K below the isotropic-nematic phase transition temperature (TNI). Rescaling to a reduced temperature shows that the decays of the frequency-frequency correlation function (FFCF) for all three nematogens fall on the same curve, suggesting a universal dynamic behavior of nematogens above TNI. Spectral diffusion is complete before significant orientational relaxation in the liquid, as measured by optically heterodyne detected-optical Kerr effect (OHD-OKE) spectroscopy, and before any significant orientational randomization of the probe measured by polarization selective IR pump-probe experiments. To interpret the OHD-OKE and FFCF data, we constructed a mode coupling theory (MCT) schematic model for the relationships among three correlation functions: ϕ1, a correlator for large wave vector density fluctuations; ϕ2, the orientational correlation function whose time derivative is the observable in the OHD-OKE experiment; and ϕ3, the FFCF for the 2D IR experiment. The equations for ϕ1 and ϕ2 match those in the previous MCT schematic model for nematogens, and ϕ3 is coupled to the first two correlators in a straightforward manner. Resulting models fit the data very well. Across liquid crystals, the temperature dependences of the coupling constants show consistent, nonmonotonic behavior. A remarkable change in coupling occurs at ∼5 K above TNI, precisely where the rate of spectral diffusion in 5CB was observed to deviate from that of a similar nonmesogenic liquid.

  19. Thermal analysis of pad-on-disc contact under tribological solicitations: a coupled numerical-experimental approach to identify surface temperatures and flow partition coefficient

    Science.gov (United States)

    Sellami, Amira; Kchaou, Mohamed; Elleuch, Riadh; Desplanques, Yannick

    2016-09-01

    Aiming to provide a better understanding of thermal phenomena occurring in a sliding contact under tribological solicitation, a numerical model of pad-on-disc tribometer has been proposed. This study deals with an inverse problem concerning the identification of the heat exchange coefficient "h". The method used allows the sequential estimation of the thermal boundary conditions by minimizing an error function between numerical and experimental temperature values. Coupled with the identification of the heat flux partition coefficient, the proposed model is validated.

  20. Gyroscopes orbiting black holes: A frequency-domain approach to precession and spin-curvature coupling for spinning bodies on generic Kerr orbits

    CERN Document Server

    Ruangsri, Uchupol; Hughes, Scott A

    2015-01-01

    A small body orbiting a black hole follows a trajectory that, at leading order, is a geodesic of the black hole spacetime. Much effort has gone into computing "self force" corrections to this motion, arising from the small body's own contributions to the system's spacetime. Another correction to the motion arises from coupling of the small body's spin to the black hole's spacetime curvature. Spin-curvature coupling drives a precession of the small body, and introduces a "force" (relative to the geodesic) which shifts the small body's worldline. These effects scale with the small body's spin at leading order. If the smaller body is itself a black hole, this means spin-curvature effects scale as the small body's mass squared, the same mass scaling as the self force. In this paper, we show that the equations which govern spin-curvature coupling can be analyzed with a frequency-domain decomposition, at least to leading order in the small body's spin. We show how to compute the frequency of precession along generi...

  1. ESPC Coupled Global Ensemble Design

    Science.gov (United States)

    2014-09-30

    coupled system infrastructure and forecasting capabilities. Initial operational capability is targeted for 2018. APPROACH 1. It is recognized...provided will be the probability distribution function (PDF) of environmental conditions. It is expected that this distribution will have skill. To...system would be the initial capability for ensemble forecasts . Extensions to fully coupled ensembles would be the next step. 2. Develop an extended

  2. Single domain SmCo5@Co exchange-coupled magnets prepared from core/shell Sm[Co(CN)6]·4H2O@GO particles: a novel chemical approach.

    Science.gov (United States)

    Yang, Ce; Jia, Lihui; Wang, Shouguo; Gao, Chen; Shi, Dawei; Hou, Yanglong; Gao, Song

    2013-12-20

    SmCo5 based magnets with smaller size and larger maximum energy product have been long desired in various fields such as renewable energy technology, electronic industry and aerospace science. However, conventional relatively rough synthetic strategies will lead to either diminished magnetic properties or irregular morphology, which hindered their wide applications. In this article, we present a facile chemical approach to prepare 200 nm single domain SmCo5@Co core/shell magnets with coercivity of 20.7 kOe and saturation magnetization of 82 emu/g. We found that the incorporation of GO sheets is responsible for the generation of the unique structure. The single domain SmCo5 core contributes to the large coercivity of the magnets and the exchange-coupled Co shell enhances the magnetization. This method can be further utilized in the synthesis other Sm-Co based exchange-coupled magnets.

  3. Noise Effects on Synchronized Globally Coupled Oscillators

    OpenAIRE

    Moro, Esteban; Sánchez, Angel

    1998-01-01

    The synchronized phase of globally coupled identical nonlinear oscillators subject to noise fluctuations is studied by means of a new analytical approach able to tackle general couplings, nonlinearities, and noise temporal correlations. Our results show that the interplay between coupling and noise modi es the e ective frequency of the system in a nontrivial way. Whereas for linear couplings the e ect of noise is always to increase the e ective frequency, for nonlinear coupling...

  4. Coupling-of-length-scale approach for multiscale atomistic-continuum simulations: Atomistically-induced stress distributions in Si/Si_3N4 nanopixels

    Science.gov (United States)

    Lidorikis, Elefterios; Bachlechner, Martina E.; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya; Voyiadjis, George; Madhukar, Anupam

    2001-03-01

    A hybrid molecular-dynamics and finite-element simulation approach has been used to investigate stress distributions in Si(111) nanopixels covered with both crystalline and amorphous Si_3N4 thin films. Surfaces, lattice-mismatched interfaces, edges, and corners create stress fields on the order of 1 GPa inside the Si substrate with patterns that cannot be reproduced by a continuum approach alone. For these atomistically-induced inhomogeneouse stresses, the hybrid simulation approach provides an excellent agreement with the standard molecular dynamics, with considerably less computational costs.

  5. Liquid chromatography-inductively coupled plasma-based metallomic approaches to probe health-relevant interactions between xenobiotics and mammalian organisms.

    Science.gov (United States)

    Gómez-Ariza, José Luis; Jahromi, Elham Zeini; González-Fernández, Macarena; García-Barrera, Tamara; Gailer, Jürgen

    2011-06-01

    In mammals, the transport of essential elements from the gastrointestinal tract to organs is orchestrated by biochemical mechanisms which have evolved over millions of years. The subsequent organ-based assembly of sufficient amounts of metalloproteins is a prerequisite to maintain mammalian health and well-being. The chronic exposure of various human populations to environmentally abundant toxic metals/metalloid compounds and/or the deliberate administration of medicinal drugs, however, can adversely affect these processes which may eventually result in disease. A better understanding of the perturbation of these processes has the potential to advance human health, but their visualization poses a major problem. Nonetheless, liquid chromatography-inductively coupled plasma-based 'metallomics' methods, however, can provide much needed insight. Size-exclusion chromatography-inductively coupled plasma atomic emission spectrometry, for example, can be used to visualize changes that toxic metals/medicinal drugs exert at the metalloprotein level when they are added to plasma in vitro. In addition, size-exclusion chromatography-inductively coupled plasma mass spectrometry can be employed to analyze organs from toxic metal/medicinal drug-exposed organisms for metalloproteins to gain insight into the biochemical changes that are associated with their acute or chronic toxicity. The execution of such studies-from the selection of an appropriate model organism to the generation of accurate analytical data-is littered with potential pitfalls that may result in artifacts. Drawing on recent lessons that were learned by two research groups, this tutorial review is intended to provide relevant information with regard to the experimental design and the practical application of these aforementioned metallomics tools in applied health research.

  6. 基于专利耦合的企业间技术相似性可视化研究%Visualization of technological similarity analysis for enterprises based on patent coupling approach

    Institute of Scientific and Technical Information of China (English)

    洪勇; 李英敏

    2013-01-01

    The technological similarity among enterprises is an important content of enterprises' technological intelligence analysis.Approach and process for technological similarity analysis for enterprises based on patent coupling is raised,in order to supply enterprises with effective decision-making information and help enterprises to search for technology competitive and cooperative objects worldwide.First,this paper compares some relate approaches in previous studies and points out that patent coupling analysis is a more accurate and real-time approach for reflecting technological similarity among enterprises.Secondly,the paper improves the method for calculating the coupling strength of the paired enterprises based on elaborating the principles of patent coupling analysis,in order to effectively distinguish the difference of coupling strength among several coupling pairs.Thirdly,the paper constructs a visualization and application process framework for analyzing technological similarity among enterprises,through applying correlation analysis and multiple -dimension scaling based on the coupling data.Finally,this paper reveals the technological similarity among the primary organizations in the field of flat panel display,it further demonstrates the visual analysis and application process of enterprises' technological similarity analysis based on patent coupling and can provide a guide for enterprises' technology intelligence analysis.%企业间技术相似性是企业技术情报分析的重要内容.为了给企业在全球范围内寻求技术竞争与合作对象提供有效的决策信息支持,提出基于专利耦合的企业间技术相似性分析方法与流程.首先,综合比较了目前理论研究中的相关方法,指出专利耦合分析能较为准确、实时地体现出企业间的技术相似性.然后,在阐释专利耦合分析基本原理的基础上,对企业间专利耦合强度的计算方法进行改进,以便有效区分多对耦合对象之

  7. Analysis Approach of Emotional Word Based on Coupling Relationship%基于耦合关系的情感词语义分析方法

    Institute of Scientific and Technical Information of China (English)

    王伟; 孟祥福; 肖春娇

    2014-01-01

    Against to the problem that traditional topic model cannot obtain emotional information of text well for emotional classification, this paper proposes a latent Dirichlet allocation (LDA) model of emotion. By the text emotion modeling analysis, this paper also proposes an LDA model based on emotional word coupling relationship. The model considers not only the topic of emotional word context, but also the word coupling relationship. It controls the proba-bility distribution of the emotional word by introducing emotional variables, and uses hidden Markov model to analyze the transformation of emotional word coupling relationship. The experiments show that, when analyzing the emotional word coupling relationship and topic at the same time, the model not only is effective for text sentiment modeling, but also can enhance the accuracy of sentiment classification results.%针对传统话题模型不能很好地获取文本情感信息并进行情感分类的问题,提出了情感LDA(latent Dirichlet allocation)模型,并通过对文本情感进行建模分析,提出了情感词耦合关系的LDA模型。该模型不但考虑了情感词的话题语境,而且考虑了词的情感耦合关系,并且通过引入情感变量对情感词的概率分布进行控制,采用隐马尔科夫模型对情感词耦合关系的转移进行建模分析。实验表明,该模型可以对情感词耦合关系和话题同时进行分析,不仅能有效地进行文本情感建模,而且提升了情感分类结果的准确度。

  8. Towards an integrated design of voluntary approaches and standardization processes: An analysis of issues and trends in the Italian regulation on ground coupled heat pumps

    Energy Technology Data Exchange (ETDEWEB)

    Rizzi, Francesco, E-mail: f.rizzi@sssup.it [Scuola Superiore Sant' Anna - Istituto di Management, P.zza Martiri della Liberta 33, 56127 Pisa (Italy); Frey, Marco, E-mail: frey@sssup.it [Scuola Superiore Sant' Anna - Istituto di Management, P.zza Martiri della Liberta 33, 56127 Pisa (Italy); Iraldo, Fabio, E-mail: f.iraldo@sssup.it [Scuola Superiore Sant' Anna - Istituto di Management, P.zza Martiri della Liberta 33, 56127 Pisa (Italy)

    2011-09-15

    Highlights: {yields} We investigate GCHP regulation development from an entrepreneurial perspective. {yields} Threats in booming market orient entrepreneurs toward green management. {yields} Command and control regulation is not sufficient to guarantee market sustainability. {yields} Voluntary regulation encourage best performers to invest in long-term strategies. {yields} Bottom-up regulation design advances integration of process and product standards. - Abstract: Despite the lack of specific incentives, ground coupled heat pump (GCHP) installations are booming in Italy both in the private and public sectors. Such rapid growth is coupled with increasing concern for environmental and technical performances since no comprehensive regulation and reliable standards currently exist. This paper discusses potential schemes aimed at balancing mandatory and voluntary requirements by using SWOT-based techniques and examining the opinions of sectoral leaders. The analysis suggests that standardization and voluntary schemes are perceived as efficient and effective tools to encourage the greening of Italian GCHP-SMEs in the short-term while laying the foundations for sustainable policies in the longer run. A potential scheme is discussed that was simulated by reflecting the supply-side of the market, and which involves process and product standards.

  9. Coupling between high-frequency ultrasound and solar photo-Fenton at pilot scale for the treatment of organic contaminants: an initial approach.

    Science.gov (United States)

    Papoutsakis, Stefanos; Miralles-Cuevas, Sara; Gondrexon, Nicolas; Baup, Stéphane; Malato, Sixto; Pulgarin, César

    2015-01-01

    This study aims to evaluate the performance of a novel pilot-scale coupled system consisting of a high frequency ultrasonic reactor (400kHz) and a compound parabolic collector (CPC). The benefits of the concurrent application of ultrasound and the photo-Fenton process were studied in regard to the degradation behavior of a series of organic pollutants. Three compounds (phenol, bisphenol A and diuron) with different physicochemical properties have been chosen in order to identify possible synergistic effects and to obtain a better estimate of the general feasibility of such a system at field scale (10L). Bisphenol A and diuron were specifically chosen due to their high hydrophobicity, and thus their assumed higher affinity towards the cavitation bubble. Experiments were conducted under ultrasonic, photo-Fenton and combined treatments. Enhanced degradation kinetics were observed during the coupled treatment and synergy factors clearly in excess of 1 have been calculated for phenol as well as for saturated solutions of bisphenol A and diuron. Although the relatively high cost of ultrasound compared to photo-Fenton still presents a significant challenge towards mainstream industrial application, the observed behavior suggests that its prudent use has the potential to significantly benefit the photo-Fenton process, via the decrease of both treatment time and H2O2 consumption.

  10. New perspectives in the PAW/GIPAW approach: J(P-O-Si) coupling constants, antisymmetric parts of shift tensors and NQR predictions.

    Science.gov (United States)

    Bonhomme, Christian; Gervais, Christel; Coelho, Cristina; Pourpoint, Frédérique; Azaïs, Thierry; Bonhomme-Coury, Laure; Babonneau, Florence; Jacob, Guy; Ferrari, Maude; Canet, Daniel; Yates, Jonathan R; Pickard, Chris J; Joyce, Siân A; Mauri, Francesco; Massiot, Dominique

    2010-12-01

    In 2001, Pickard and Mauri implemented the gauge including projected augmented wave (GIPAW) protocol for first-principles calculations of NMR parameters using periodic boundary conditions (chemical shift anisotropy and electric field gradient tensors). In this paper, three potentially interesting perspectives in connection with PAW/GIPAW in solid-state NMR and pure nuclear quadrupole resonance (NQR) are presented: (i) the calculation of J coupling tensors in inorganic solids; (ii) the calculation of the antisymmetric part of chemical shift tensors and (iii) the prediction of (14)N and (35)Cl pure NQR resonances including dynamics. We believe that these topics should open new insights in the combination of GIPAW, NMR/NQR crystallography, temperature effects and dynamics. Points (i), (ii) and (iii) will be illustrated by selected examples: (i) chemical shift tensors and heteronuclear (2)J(P-O-Si) coupling constants in the case of silicophosphates and calcium phosphates [Si(5)O(PO(4))(6), SiP(2)O(7) polymorphs and α-Ca(PO(3))(2)]; (ii) antisymmetric chemical shift tensors in cyclopropene derivatives, C(3)X(4) (X = H, Cl, F) and (iii) (14)N and (35)Cl NQR predictions in the case of RDX (C(3)H(6)N(6)O(6)), β-HMX (C(4)H(8)N(8)O(8)), α-NTO (C(2)H(2)N(4)O(3)) and AlOPCl(6). RDX, β-HMX and α-NTO are explosive compounds.

  11. Comparing the magnetic resonant coupling radiofrequency stimulation to the traditional approaches: Ex-vivo tissue voltage measurement and electromagnetic simulation analysis

    Directory of Open Access Journals (Sweden)

    Sai Ho Yeung

    2015-09-01

    Full Text Available Recently, the design concept of magnetic resonant coupling has been adapted to electromagnetic therapy applications such as non-invasive radiofrequency (RF stimulation. This technique can significantly increase the electric field radiated from the magnetic coil at the stimulation target, and hence enhancing the current flowing through the nerve, thus enabling stimulation. In this paper, the developed magnetic resonant coupling (MRC stimulation, magnetic stimulation (MS and transcutaneous electrical nerve stimulation (TENS are compared. The differences between the MRC RF stimulation and other techniques are presented in terms of the operating mechanism, ex-vivo tissue voltage measurement and electromagnetic simulation analysis. The ev-vivo tissue voltage measurement experiment is performed on the compared devices based on measuring the voltage induced by electromagnetic induction at the tissue. The focusing effect, E field and voltage induced across the tissue, and the attenuation due to the increase of separation between the coil and the target are analyzed. The electromagnetic stimulation will also be performed to obtain the electric field and magnetic field distribution around the biological medium. The electric field intensity is proportional to the induced current and the magnetic field is corresponding to the electromagnetic induction across the biological medium. The comparison between the MRC RF stimulator and the MS and TENS devices revealed that the MRC RF stimulator has several advantages over the others for the applications of inducing current in the biological medium for stimulation purposes.

  12. Three-dimensional angular momentum projected relativistic point-coupling approach for the low-lying excited states in $^{24}$Mg

    CERN Document Server

    Yao, J M; Arteaga, D Pena; Ring, P; 10.1088/0256-307X/25/10/024

    2008-01-01

    A full three-dimensional angular momentum projection on top of a triaxial relativistic mean-Geld calculation is implemented for the first time. The underlying Lagrangian is a point coupling model and pairing correlations are taken into account by a monopole force. This method is applied for the low-lying excited states in 24Mg. Good agreement with the experimental data is found for the ground state properties. A minimum in the potential energy surface for the 2+ state, with beta = 0.55, gamma = 10 deg, is used as the basis to investigate the rotational energy spectrum as well as the corresponding B(E2) transition probabilities as compared to the available data.

  13. A theoretical approach to strong-coupling superconductivity in ultra-high fields in consideration of vertex corrections to Eliashberg-Migdal equations

    Energy Technology Data Exchange (ETDEWEB)

    Goto, H. [Chiba Univ. (Japan). Graduate School of Science and Technology; Natsume, Y. [Department of Physics, Faculty of Science, Chiba University, Yayoi-cho, Inage-ku, Chiba 263 (Japan)

    1996-01-01

    Beyond Migdal`s theorem, a theoretical study on strong coupling superconductivity under quantizing magnetic fields in a system of an isotropic three-dimensional electron gas is reported. We consider the case of ultra-high magnetic fields, where electrons are confined only in the ground Landau level. Here, we treat the case in which the chemical potential becomes negative. The vertex correction is taken into account in the formulation, previously developed by the present authors in the expression of the Dyson-Eliashberg theory. A set of equations including the vertex correction up to infinite order is proposed under the condition that the Ward-Takahashi identity is exactly satisfied. Numerical results for demanded strength of the field H for a given concentration of the electron density N are also discussed in connection with the appearance of the Nambu-Goldstone mode with real velocity. (orig.).

  14. An approach to growth of Fe-Si multilayers with controlled composition profile-a way to exchange coupled thin films.

    Science.gov (United States)

    Gouralnik, A S; Pustovalov, E V; Lin, K-W; Chuvilin, A L; Chusovitina, S V; Dotsenko, S A; Cherednichenko, A I; Plotnikov, V S; Ivanov, V A; Belokon, V I; Tkachenko, I A; Galkin, N G

    2017-03-17

    The growth, composition and structure of sandwich structures (Fe-rich layer/Si-rich layer/Fe-rich silicide layer) grown on a Si(111) surface were studied by a few complementary microscopic and spectroscopic techniques with high spatial resolution. Intermixing at the Fe/Si and Si/Fe interfaces is demonstrated. Fe-rich layers grown directly on the Si(111) surface are crystalline and have abrupt but rough interfaces at both sides. The succeeding layers are disordered and their interfaces are fuzzy. The distributions of Fe and Si within the layers are laterally non-uniform. The reproducible fabrication of thin non-magnetic silicide spacers of predetermined thickness is demonstrated. Sandwich structures with such spacers exhibit exchange coupling between ferromagnetic Fe-rich layers.

  15. Treating sub-valence correlation effects in domain based pair natural orbital coupled cluster calculations: an out-of-the-box approach

    KAUST Repository

    Bistoni, Giovanni

    2017-06-12

    The validity of the main approximations used in canonical and domain based pair natural orbital coupled cluster methods (CCSD(T) and DLPNO-CCSD(T), respectively) in standard chemical applications is discussed. In particular, we investigate the dependence of the results on the number of electrons included in the correlation treatment in frozen-core (FC) calculations and on the main threshold governing the accuracy of DLPNO all-electron (AE) calculations. Initially, scalar relativistic orbital energies for the ground state of the atoms from Li to Rn in the periodic table are calculated. An energy criterion is applied for determining the orbitals that can be excluded from the correlation treatment in FC coupled cluster calculations without significant loss of accuracy. The heterolytic dissociation energy (HDE) of a series of metal compounds (LiF, NaF, AlF3, CaF2, CuF, GaF3, YF3, AgF, InF3, HfF4 and AuF) is calculated at the canonical CCSD(T) level, and the dependence of the results on the number of correlated electrons is investigated. Although for many of the studied reactions sub-valence correlation effects contribute significantly to the HDE, the use of an energy criterion permits a conservative definition of the size of the core, allowing FC calculations to be performed in a black-box fashion while retaining chemical accuracy. A comparison of the CCSD and the DLPNO-CCSD methods in describing the core-core, core-valence and valence-valence components of the correlation energy is given. It is found that more conservative thresholds must be used for electron pairs containing at least one core electron in order to achieve high accuracy in AE DLPNO-CCSD calculations relative to FC calculations. With the new settings, the DLPNO-CCSD method reproduces canonical CCSD results in both AE and FC calculations with the same accuracy.

  16. Amine-free approach toward N-toluenesulfonyl amidine construction: a phosphite-mediated Beckmann-like coupling of oximes and p-toluenesulfonyl azide.

    Science.gov (United States)

    Fleury, Lauren M; Wilson, Erin E; Vogt, Monika; Fan, Tiffany J; Oliver, Allen G; Ashfeld, Brandon L

    2013-10-25

    Atom hopping: A chlorophosphite-mediated Beckmann ligation of oximes and p-toluenesulfonyl azide gives access to N-sulfonyl phosphoramidines in good to excellent yields. The reaction proceeds under exceptionally mild conditions and constitutes a bioorthogonal approach toward amidines by avoiding the use of amines and transition-metal catalysts. dmp-ol=3,3-dimethylpropanediol.

  17. Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level

    Energy Technology Data Exchange (ETDEWEB)

    Gillet, Natacha; Berstis, Laura; Wu, Xiaojing; Gajdos, Fruzsina; Heck, Alexander; de la Lande, Aurelien; Blumberger, Jochen; Elstner, Marcus

    2016-10-11

    In this article, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesized by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated p-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. These four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.

  18. Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level.

    Science.gov (United States)

    Gillet, Natacha; Berstis, Laura; Wu, Xiaojing; Gajdos, Fruzsina; Heck, Alexander; de la Lande, Aurélien; Blumberger, Jochen; Elstner, Marcus

    2016-10-11

    In this article, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesized by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated π-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. These four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.

  19. GPCR-I-TASSER: A Hybrid Approach to G Protein-Coupled Receptor Structure Modeling and the Application to the Human Genome.

    Science.gov (United States)

    Zhang, Jian; Yang, Jianyi; Jang, Richard; Zhang, Yang

    2015-08-01

    Experimental structure determination remains difficult for G protein-coupled receptors (GPCRs). We propose a new hybrid protocol to construct GPCR structure models that integrates experimental mutagenesis data with ab initio transmembrane (TM) helix assembly simulations. The method was tested on 24 known GPCRs where the ab initio TM-helix assembly procedure constructed the correct fold for 20 cases. When combined with weak homology and sparse mutagenesis restraints, the method generated correct folds for all the tested cases with an average Cα root-mean-square deviation 2.4 Å in the TM regions. The new hybrid protocol was applied to model all 1,026 GPCRs in the human genome, where 923 have a high confidence score and are expected to have correct folds; these contain many pharmaceutically important families with no previously solved structures, including Trace amine, Prostanoids, Releasing hormones, Melanocortins, Vasopressin, and Neuropeptide Y receptors. The results demonstrate new progress on genome-wide structure modeling of TM proteins.

  20. Coupled 3D Time-Dependent Wave-Packet Approach in Hyperspherical Coordinates: The D(+)+H2 Reaction on the Triple-Sheeted DMBE Potential Energy Surface.

    Science.gov (United States)

    Ghosh, Sandip; Sahoo, Tapas; Adhikari, Satrajit; Sharma, Rahul; Varandas, António J C

    2015-12-17

    We implement a coupled three-dimensional (3D) time-dependent wave packet formalism for the 4D reactive scattering problem in hyperspherical coordinates on the accurate double many body expansion (DMBE) potential energy surface (PES) for the ground and first two singlet states (1(1)A', 2(1)A', and 3(1)A') to account for nonadiabatic processes in the D(+) + H2 reaction for both zero and nonzero values of the total angular momentum (J). As the long-range interactions in D(+) + H2 contribute significantly due to nonadiabatic effects, the convergence profiles of reaction probabilities for the reactive noncharge transfer (RNCT), nonreactive charge transfer (NRCT), and reactive charge transfer (RCT) processes are shown for different collisional energies with respect to the helicity (K) and total angular momentum (J) quantum numbers. The total and state-to-state cross sections are presented as a function of the collision energy for the initial rovibrational state v = 0, j = 0 of the diatom, and the calculated cross sections compared with other theoretical and experimental results.

  1. Effective Field Theory Approach to b→sℓℓ^{(')}, B→K^{(*)}νν[over ¯] and B→D^{(*)}τν with Third Generation Couplings.

    Science.gov (United States)

    Calibbi, Lorenzo; Crivellin, Andreas; Ota, Toshihiko

    2015-10-30

    The LHCb Collaboration reported anomalies in B→K^{*}μ^{+}μ^{-}, B_{s}→ϕμ^{+}μ^{-}, and R(K)=B→Kμ^{+}μ^{-}/B→Ke^{+}e^{-}. Furthermore, BABAR, BELLE, and LHCb Collaborations found hints for the violation of lepton-flavor universality violation in R(D^{(*)})=B→D^{(*)}τν/B→D^{(*)}ℓν. In this Letter we reexamine these decays and their correlations to B→K^{(*)}νν[over ¯] using gauge invariant dim-6 operators. For the numerical analysis we focus on scenarios in which new physics couples, in the interaction eigenbasis, to third generation quarks and lepton only. We conclude that such a setup can explain the b→sμ^{+}μ^{-} data simultaneously with R(D^{(*)}) for small mixing angles in the lepton sector (of the order of π/16) and very small mixing angles in the quark sector (smaller than V_{cb}). In these regions of parameter space, B→K^{(*)}τμ and B_{s}→τμ can be order 10^{-6}. Possible UV completions are briefly discussed.

  2. A simple approach to quantifying the noise-ENSO interaction. Part II: the role of coupling between the warm pool and equatorial zonal wind anomalies

    Science.gov (United States)

    Levine, Aaron F. Z.; Jin, Fei Fei; Stuecker, Malte F.

    2017-01-01

    Stochastic forcing has been used conceptually to explain ENSO irregularity. More recently, the concept of state-dependent (multiplicative) stochastic forcing has been explored as an explanation of a number of ENSO properties. By calculating the state-dependence factor of ENSO zonal wind stress noise forcing on SST, we are able to separate the additive and multiplicative components of the wind stress noise forcing of ENSO. Spatially, the months with large additive or multiplicative components all resemble previous studies on westerly wind bursts. They differ from each other in that the wind stresses are significantly stronger during months with a large multiplicative noise component. It is further shown that when the multiplicative noise component is large, there have been large values of the wind stress noise in the preceding months. This is not true of the months when the additive component is large. The multi-month growth of the wind stress from the multiplicative noise process is shown to be related to an eastward migration of the western Pacific Warm Pool, which is coupled to the wind stress through convection. This process is shown to be significantly weakened in a climate model when the ocean and atmosphere are uncoupled.

  3. Investigation on the antidepressant effect of sea buckthorn seed oil through the GC-MS-based metabolomics approach coupled with multivariate analysis.

    Science.gov (United States)

    Tian, Jun-sheng; Liu, Cai-chun; Xiang, Huan; Zheng, Xiao-fen; Peng, Guo-jiang; Zhang, Xiang; Du, Guan-hua; Qin, Xue-mei

    2015-11-01

    Depression is one of the prevalent and serious mental disorders and the number of depressed patients has been on the rise globally during the recent decades. Sea buckthorn seed oil from traditional Chinese medicine (TCM) is edible and has been widely used for treatment of different diseases for a long time. However, there are few published reports on the antidepressant effect of sea buckthorn seed oil. With the objective of finding potential biomarkers of the therapeutic response of sea buckthorn seed oil in chronic unpredictable mild stress (CUMS) rats, urine metabolomics based on gas chromatography-mass spectrometry (GC-MS) coupled with multivariate analysis was applied. In this study, we discovered a higher level of pimelic acid as well as palmitic acid and a lower level of suberic acid, citrate, phthalic acid, cinnamic acid and Sumiki's acid in urine of rats exposed to CUMS procedures after sea buckthorn seed oil was administered. These changes of metabolites are involved in energy metabolism, fatty acid metabolism and other metabolic pathways as well as in the synthesis of neurotransmitters and it is helpful to facilitate the efficacy evaluation and mechanism elucidating the effect of sea buckthorn seed oil for depression management.

  4. Coupling of gel-based 2-DE and 1-DE shotgun proteomics approaches to dig deep into the leaf senescence proteome of Glycine max.

    Science.gov (United States)

    Gupta, Ravi; Lee, Su Ji; Min, Cheol Woo; Kim, So Wun; Park, Ki-Hun; Bae, Dong-Won; Lee, Byong Won; Agrawal, Ganesh Kumar; Rakwal, Randeep; Kim, Sun Tae

    2016-10-04

    Leaf senescence is the last stage of leaf development that re-mobilizes nutrients from the source to sink. Here, we have utilized the soybean as a model system to unravel senescence-associated proteins (SAPs). A comparative proteomics approach was used at two contrasting stages of leaf development, namely mature (R3) and senescent (R7). Selection criteria for these two stages were the contrasting differences in their biochemical parameters - chlorophyll, carotenoids and malondialdehyde contents. Proteome analysis involved subjecting the total leaf proteins to 15% poly-ethylene glycol (PEG) pre-fractional method to enrich the low-abundance proteins (LAPs) and their analyses by gel-based 2-DE and 1-DE shotgun proteomics approaches. 2-DE profiling of PEG-supernatant and -pellet fractions detected 153 differential spots between R3 and R7 stages, of which 102 proteins were identified. In parallel, 1-DE shotgun proteomics approach identified 598 and 534 proteins in supernatant and pellet fractions of R3 and R7 stages, respectively. MapMan and Gene Ontology analyses showed increased abundance and/or specific accumulation of proteins related to jasmonic acid biosynthesis and defense, while proteins associated with photosynthesis and ROS-detoxification were decreased during leaf senescence. These findings and the generated datasets further our understanding on leaf senescence at protein level, providing a resource for the scientific community. Leaf senescence is a major biological event in the life cycle of plants that leads to the recycling of nutrients. However, the molecular mechanisms underlying leaf senescence still remain poorly understood. Here, we used a combination of gel-based 2-DE and 1-DE shotgun proteomics approaches to dig deeper into the leaf senescence proteome using soybean leaf as a model experimental material. For the identification of low-abundance proteins, polyethylene glycol (PEG) fractionation was employed and both PEG-supernatant and -pellet

  5. Multiscale coupling:challenges and opportunities

    Institute of Scientific and Technical Information of China (English)

    HE Guowei; XIA Mengfen; KE Fuju; BAI Yilong

    2004-01-01

    Multiscale coupling is ubiquitous in nature and attracts broad interests of scientists from mathematicians, physicists, machinists, chemists to biologists. However, much less attention has been paid to its intrinsic implication. In this paper, multiscale coupling is introduced by studying two typical examples in classic mechanics: fluid turbulence and solid failure. The nature of multiscale coupling in the two examples lies in their physical diversities and strong coupling over wide-range scales. The theories of dynamical system and statistical mechanics provide fundamental methods for the multiscale coupling problems. The diverse multiscale couplings call for unified approaches and might expedite new concepts, theories and disciplines.

  6. Influence of a Thiolate Chemical Layer on GaAs (100 Biofunctionalization: An Original Approach Coupling Atomic Force Microscopy and Mass Spectrometry Methods

    Directory of Open Access Journals (Sweden)

    Alex Bienaime

    2013-10-01

    Full Text Available Widely used in microelectronics and optoelectronics; Gallium Arsenide (GaAs is a III-V crystal with several interesting properties for microsystem and biosensor applications. Among these; its piezoelectric properties and the ability to directly biofunctionalize the bare surface, offer an opportunity to combine a highly sensitive transducer with a specific bio-interface; which are the two essential parts of a biosensor. To optimize the biorecognition part; it is necessary to control protein coverage and the binding affinity of the protein layer on the GaAs surface. In this paper; we investigate the potential of a specific chemical interface composed of thiolate molecules with different chain lengths; possessing hydroxyl (MUDO; for 11-mercapto-1-undecanol (HS(CH211OH or carboxyl (MHDA; for mercaptohexadecanoic acid (HS(CH215CO2H end groups; to reconstitute a dense and homogeneous albumin (Rat Serum Albumin; RSA protein layer on the GaAs (100 surface. The protein monolayer formation and the covalent binding existing between RSA proteins and carboxyl end groups were characterized by atomic force microscopy (AFM analysis. Characterization in terms of topography; protein layer thickness and stability lead us to propose the 10% MHDA/MUDO interface as the optimal chemical layer to efficiently graft proteins. This analysis was coupled with in situ MALDI-TOF mass spectrometry measurements; which proved the presence of a dense and uniform grafted protein layer on the 10% MHDA/MUDO interface. We show in this study that a critical number of carboxylic docking sites (10% is required to obtain homogeneous and dense protein coverage on GaAs. Such a protein bio-interface is of fundamental importance to ensure a highly specific and sensitive biosensor.

  7. Magnetic ionic liquid aqueous two-phase system coupled with high performance liquid chromatography: A rapid approach for determination of chloramphenicol in water environment.

    Science.gov (United States)

    Yao, Tian; Yao, Shun

    2017-01-20

    A novel organic magnetic ionic liquid based on guanidinium cation was synthesized and characterized. A new method of magnetic ionic liquid aqueous two-phase system (MILATPs) coupled with high-performance liquid chromatography (HPLC) was established to preconcentrate and determine trace amount of chloramphenicol (CAP) in water environment for the first time. In the absence of volatile organic solvents, MILATPs not only has the excellent properties of rapid extraction, but also exhibits a response to an external magnetic field which can be applied to assist phase separation. The phase behavior of MILATPs was investigated and phase equilibrium data were correlated by Merchuk equation. Various influencing factors on CAP recovery were systematically investigated and optimized. Under the optimal conditions, the preconcentration factor was 147.2 with the precision values (RSD%) of 2.42% and 4.45% for intra-day (n=6) and inter-day (n=6), respectively. The limit of detection (LOD) and limit of quantitation (LOQ) were 0.14ngmL(-1) and 0.42ngmL(-1), respectively. Fine linear range of 12.25ngmL(-1)-2200ngmL(-1) was obtained. Finally, the validated method was successfully applied for the analysis of CAP in some environmental waters with the recoveries for the spiked samples in the acceptable range of 94.6%-99.72%. Hopefully, MILATPs is showing great potential to promote new development in the field of extraction, separation and pretreatment of various biochemical samples. Copyright © 2016 Elsevier B.V. All rights reserved.

  8. Development of a molecular recognition based approach for multi-residue extraction of estrogenic endocrine disruptors from biological fluids coupled to liquid chromatography-tandem mass spectrometry measurement.

    Science.gov (United States)

    Bousoumah, Radia; Antignac, Jean Philippe; Camel, Valérie; Grimaldi, Marina; Balaguer, Patrick; Courant, Frederique; Bichon, Emmanuelle; Morvan, Marie-Line; Le Bizec, Bruno

    2015-11-01

    Multi-residue methods permitting the high-throughput and affordable simultaneous determination of an extended range of endocrine disrupting chemicals (EDCs) with reduced time and cost of analysis is of prime interest in order to characterize a whole set of bioactive compounds. Such a method based on UHPLC-MS/MS measurement and dedicated to 13 estrogenic EDCs was developed and applied to biological matrices. Two molecular recognition-based strategies, either molecular imprinted polymer (MIP) with phenolic template or estrogen receptors (ERα) immobilized on a sorbent, were assessed in terms of recovery and purification efficiency. Both approaches demonstrated their suitability to measure ultra-trace levels of estrogenic EDCs in aqueous samples. Applicability of the MIP procedure to urine and serum samples has also been demonstrated.

  9. Microenergetic research involving a coupled experimental and computational approach to evaluate microstructural effects on detonation and combustion at sub-millimeter geometries.

    Energy Technology Data Exchange (ETDEWEB)

    Nogan, John; Palmer, Jeremy Andrew; Brundage, Aaron L.; Long, Gregory T.; Wroblewski, Brian D.; Tappan, Alexander Smith; Renlund, Anita Mariana; Kravitz, Stanley H.; Baer, Melvin R.

    2006-07-01

    A new approach to explosive sample preparation is described in which microelectronics-related processing techniques are utilized. Fused silica and alumina substrates were prepared utilizing laser machining. Films of PETN were deposited into channels within the substrates by physical vapor deposition. Four distinct explosive behaviors were observed with high-speed framing photography by driving the films with a donor explosive. Initiation at hot spots was directly observed, followed by either energy dissipation leading to failure, or growth to a detonation. Unsteady behavior in velocity and structure was observed as reactive waves failed due to decreasing channel width. Mesoscale simulations were performed to assist in experiment development and understanding. We have demonstrated the ability to pattern these films of explosives and preliminary mesoscale simulations of arrays of voids showed effects dependent on void size and that detonation would not develop with voids below a certain size. Future work involves experimentation on deposited films with regular patterned porosity to elucidate mesoscale explosive behavior.

  10. A combined ligand-based and target-based drug design approach for G-protein coupled receptors: application to salvinorin A, a selective kappa opioid receptor agonist

    Science.gov (United States)

    Singh, Nidhi; Chevé, Gwénaël; Ferguson, David M.; McCurdy, Christopher R.

    2006-08-01

    Combined ligand-based and target-based drug design approaches provide a synergistic advantage over either method individually. Therefore, we set out to develop a powerful virtual screening model to identify novel molecular scaffolds as potential leads for the human KOP (hKOP) receptor employing a combined approach. Utilizing a set of recently reported derivatives of salvinorin A, a structurally unique KOP receptor agonist, a pharmacophore model was developed that consisted of two hydrogen bond acceptor and three hydrophobic features. The model was cross-validated by randomizing the data using the CatScramble technique. Further validation was carried out using a test set that performed well in classifying active and inactive molecules correctly. Simultaneously, a bovine rhodopsin based "agonist-bound" hKOP receptor model was also generated. The model provided more accurate information about the putative binding site of salvinorin A based ligands. Several protein structure-checking programs were used to validate the model. In addition, this model was in agreement with the mutation experiments carried out on KOP receptor. The predictive ability of the model was evaluated by docking a set of known KOP receptor agonists into the active site of this model. The docked scores correlated reasonably well with experimental p K i values. It is hypothesized that the integration of these two independently generated models would enable a swift and reliable identification of new lead compounds that could reduce time and cost of hit finding within the drug discovery and development process, particularly in the case of GPCRs.

  11. Data assimilation in a coupled physical-biogeochemical model of the California current system using an incremental lognormal 4-dimensional variational approach: Part 3-Assimilation in a realistic context using satellite and in situ observations

    Science.gov (United States)

    Song, Hajoon; Edwards, Christopher A.; Moore, Andrew M.; Fiechter, Jerome

    2016-10-01

    A fully coupled physical and biogeochemical ocean data assimilation system is tested in a realistic configuration of the California Current System using the Regional Ocean Modeling System. In situ measurements for sea surface temperature and salinity as well as satellite observations for temperature, sea level and chlorophyll are used for the year 2000. Initial conditions of the combined physical and biogeochemical state are adjusted at the start of each 3-day assimilation cycle. Data assimilation results in substantial reduction of root-mean-square error (RMSE) over unconstrained model output. RMSE for physical variables is slightly lower when assimilating only physical variables than when assimilating both physical variables and surface chlorophyll. Surface chlorophyll RMSE is lowest when assimilating both physical variables and surface chlorophyll. Estimates of subsurface, nitrate and chlorophyll show modest improvements over the unconstrained model run relative to independent, unassimilated in situ data. Assimilation adjustments to the biogeochemical initial conditions are investigated within different regions of the California Current System. The incremental, lognormal 4-dimensional data assimilation method tested here represents a viable approach to coupled physical biogeochemical state estimation at practical computational cost.

  12. Use of large-scale transient stresses and a coupled adjoint-sensitivity/kriging approach to calibrate a groundwater-flow model at the WIPP (Waste Isolation Pilot Plant) site

    Energy Technology Data Exchange (ETDEWEB)

    Beauheim, R.L. (Sandia National Labs., Albuquerque, NM (USA)); LaVenue, A.M. (INTERA, Inc., Albuquerque, NM (USA))

    1990-01-01

    A coupled adjoint-sensitivity/kriging approach was used to calibrate a groundwater-flow model to 10 years of human-induced transient hydraulic stresses at the WIPP site in New Mexico, USA. Transmissivity data obtained from local-scale hydraulic tests were first kriged to define an initial transmissivity distribution. Steady-state model calibration was then performed employing adjoint-sensitivity techniques to identify regions where transmissivity changes would improve the model fit to the observed steady-state heads. Subsequent transient calibration to large-scale hydraulic stresses created by shaft construction and long-term pumping tests aided in the identification of smaller scale features not detected during steady-state calibration. This transient calibration resulted in a much more reliable and defendable model for use in performance-assessment calculations. 7 refs., 6 figs.

  13. 基于曲线插补的多轴联动交叉耦合控制方法%Multi-axis cross-coupled control approach based on curve interpolation

    Institute of Scientific and Technical Information of China (English)

    赵国勇; 赵玉刚

    2011-01-01

    针对高精度轮廓跟踪需要,将曲线插补和交叉耦合控制器结合起来进行研究。在每个采样周期根据各轴反馈的实际刀具位置与插补缓冲区中存储的一定数量的插补点,研究了一种"三点圆弧法"轮廓误差计算模型,并研究了轮廓误差补偿修正量计算及分配方法。在数控试验台上跟踪一段三次非均匀有理B样条轮廓曲线,对比试验表明,所提出的基于曲线插补的轮廓误差交叉耦合控制方法能够有效减小轮廓误差,获得更高轮廓精度。%Aiming at the tracking demand of high precision contour,the cross-coupled controller integrated with curve interpolation was studied.According to the real cutter positions from each axis feedback and the interpolation dots stored in the interpolation buffer in every sampling period,a "three-point arc approach" contour error computing model was developed.Moreover,the contour error compensated correction quantity computation and distribution approach was put forward.A cubic Non-Uniform Rational B-Spline Curve(NURBS) profile curve on the numerial control experiment table was tracked.The experiment results showed that the developed contour error cross-coupled control approach based on curve interpolation could effectively reduce contour error and obtain satisfactory contour precision.

  14. Description of excited states in [Re(Imidazole)(CO)3 (Phen)](+) including solvent and spin-orbit coupling effects: Density functional theory versus multiconfigurational wavefunction approach.

    Science.gov (United States)

    Fumanal, Maria; Daniel, Chantal

    2016-10-15

    The low-lying electronic excited states of [Re(imidazole)(CO)3 (phen)](+) (phen = 1,10-phenanthroline) ranging between 420 nm and 330 nm have been calculated by means of relativistic spin-orbit time-dependent density functional theory (TD-DFT) and wavefunction approaches (state-average-CASSCF/CASPT2). A direct comparison between the theoretical absorption spectra obtained with different methods including SOC and solvent corrections for water points to the difficulties at describing on the same footing the bands generated by metal-to-ligand charge transfer (MLCT), intraligand (IL) transition, and ligand-to-Ligand- charge transfer (LLCT). While TD-DFT and three-roots-state-average CASSCF (10,10) reproduce rather well the lowest broad MLCT band observed in the experimental spectrum between 420 nm and 330 nm, more flexible wavefunctions enlarged either by the number of roots or by the number of active orbitals and electrons destabilize the MLCT states by introducing IL and LLCT character in the lowest part of the absorption spectrum. © 2016 Wiley Periodicals, Inc.

  15. Collective couplings: Rectification and supertransmittance

    Science.gov (United States)

    Schaller, Gernot; Giusteri, Giulio Giuseppe; Celardo, Giuseppe Luca

    2016-09-01

    We investigate heat transport between two thermal reservoirs that are coupled via a large spin composed of N identical two-level systems. One coupling implements the dissipative Dicke superradiance. The other coupling is locally of the pure-dephasing type and requires to go beyond the standard weak-coupling limit by employing a Bogoliubov mapping in the corresponding reservoir. After the mapping, the large spin is coupled to a collective mode with the original pure-dephasing interaction, but the collective mode is dissipatively coupled to the residual oscillators. Treating the large spin and the collective mode as the system, a standard master equation approach is now able to capture the energy transfer between the two reservoirs. Assuming fast relaxation of the collective mode, we derive a coarse-grained rate equation for the large spin only and discuss how the original Dicke superradiance is affected by the presence of the additional reservoir. Our main finding is a cooperatively enhanced rectification effect due to the interplay of supertransmittant heat currents (scaling quadratically with N ) and the asymmetric coupling to both reservoirs. For large N , the system can thus significantly amplify current asymmetries under bias reversal, functioning as a heat diode. We also briefly discuss the case when the couplings of the collective spin are locally dissipative, showing that the heat-diode effect is still present.

  16. A coupled model approach to reduce nonpoint-source pollution resulting from predicted urban growth: A case study in the Ambos Nogales watershed

    Science.gov (United States)

    Norman, L.M.; Guertin, D.P.; Feller, M.

    2008-01-01

    The development of new approaches for understanding processes of urban development and their environmental effects, as well as strategies for sustainable management, is essential in expanding metropolitan areas. This study illustrates the potential of linking urban growth and watershed models to identify problem areas and support long-term watershed planning. Sediment is a primary source of nonpoint-source pollution in surface waters. In urban areas, sediment is intermingled with other surface debris in transport. In an effort to forecast the effects of development on surface-water quality, changes predicted in urban areas by the SLEUTH urban growth model were applied in the context of erosion-sedimentation models (Universal Soil Loss Equation and Spatially Explicit Delivery Models). The models are used to simulate the effect of excluding hot-spot areas of erosion and sedimentation from future urban growth and to predict the impacts of alternative erosion-control scenarios. Ambos Nogales, meaning 'both Nogaleses,' is a name commonly used for the twin border cities of Nogales, Arizona and Nogales, Sonora, Mexico. The Ambos Nogales watershed has experienced a decrease in water quality as a result of urban development in the twin-city area. Population growth rates in Ambos Nogales are high and the resources set in place to accommodate the rapid population influx will soon become overburdened. Because of its remote location and binational governance, monitoring and planning across the border is compromised. One scenario described in this research portrays an improvement in water quality through the identification of high-risk areas using models that simulate their protection from development and replanting with native grasses, while permitting the predicted and inevitable growth elsewhere. This is meant to add to the body of knowledge about forecasting the impact potential of urbanization on sediment delivery to streams for sustainable development, which can be

  17. HURRICANES' HYDROLOGICAL, ECOLOGICAL EFFECTS LINGER IN MAJOR U.S. ESTUARY. (R826938)

    Science.gov (United States)

    The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

  18. Eastern Australian Coastal Behaviour in Response to Extreme Storm Climate Between 1600-1900 AD, Determined from a Coupled Climate Reconstruction and Coastal Morphodynamic Approach

    Science.gov (United States)

    Goodwin, I. D.; Browning, S. A.; Mortlock, T.

    2014-12-01

    A sustained morphodynamic reorganisation of the east Australian coast occurred over a large latitudinal gradient from subtropical Queensland (S 25°) to mid-latitude Bass Strait (S 40°) between ~1600 to 1900 CE. These changes indicate that a large-scale shift in the modal climate occurred together with changes in extreme storm frequency or clustering of East Coast Cyclones (ECC), when compared to the past century. ECC are complex subtropical weather systems that form off the east coast of Australia and/or travel parallel to the coast of Australia from south-east Queensland to Victoria. We investigate coastal evolution and the associated climate drivers using a novel combination of methods, including: LIDAR DEM and field mapping of coastal geology; a decadal-scale climate reconstruction of sea-level pressure, marine windfields, and paleo-storm synoptic type and frequency, using a paleoclimate data assimilation approach; together with wave transformation and coastal planform modelling for paleo-wave directions, and historical bathymetry. We present the morphodynamic response to changes in directional wave power, by linking the paleo-windfield reconstruction to wave transformation models. The combined methodology has illuminated the 'ultimate' storm impacts not seen in the past century, and defines the multi-decadal coastal system response and recovery to extreme storm sequences. Increased embaymentisation and anticlockwise rotation of embayed and barrier coast planform geometry; shifts in barrier-estuary-inlet configuration; and a ubiquitous foredune transgression, are shown to have occurred between ~1600 to 1800 CE. This was in response to a poleward shift in the subtropics and frequency of tradewind-driven wave climate, and tropical-origin storms. From 1800 to 1900 CE, an equatorward shift in the subtropics, and clustering of extratropical-origin storms drove an increase in the shoreface-littoral sediment budget and a clockwise coastline progradation. This

  19. The QCD running coupling

    Science.gov (United States)

    Deur, Alexandre; Brodsky, Stanley J.; de Téramond, Guy F.

    2016-09-01

    We review the present theoretical and empirical knowledge for αs, the fundamental coupling underlying the interactions of quarks and gluons in Quantum Chromodynamics (QCD). The dependence of αs(Q2) on momentum transfer Q encodes the underlying dynamics of hadron physics-from color confinement in the infrared domain to asymptotic freedom at short distances. We review constraints on αs(Q2) at high Q2, as predicted by perturbative QCD, and its analytic behavior at small Q2, based on models of nonperturbative dynamics. In the introductory part of this review, we explain the phenomenological meaning of the coupling, the reason for its running, and the challenges facing a complete understanding of its analytic behavior in the infrared domain. In the second, more technical, part of the review, we discuss the behavior of αs(Q2) in the high momentum transfer domain of QCD. We review how αs is defined, including its renormalization scheme dependence, the definition of its renormalization scale, the utility of effective charges, as well as "Commensurate Scale Relations" which connect the various definitions of the QCD coupling without renormalization-scale ambiguity. We also report recent significant measurements and advanced theoretical analyses which have led to precise QCD predictions at high energy. As an example of an important optimization procedure, we discuss the "Principle of Maximum Conformality", which enhances QCD's predictive power by removing the dependence of the predictions for physical observables on the choice of theoretical conventions such as the renormalization scheme. In the last part of the review, we discuss the challenge of understanding the analytic behavior αs(Q2) in the low momentum transfer domain. We survey various theoretical models for the nonperturbative strongly coupled regime, such as the light-front holographic approach to QCD. This new framework predicts the form of the quark-confinement potential underlying hadron spectroscopy and

  20. Single-Drop Solution Electrode Discharge-Induced Cold Vapor Generation Coupling to Matrix Solid-Phase Dispersion: A Robust Approach for Sensitive Quantification of Total Mercury Distribution in Fish.

    Science.gov (United States)

    Chen, Qian; Lin, Yao; Tian, Yunfei; Wu, Li; Yang, Lu; Hou, Xiandeng; Zheng, Chengbin

    2017-02-07

    Sensitive quantification of mercury distribution in fish is challenging because of insufficient sensitivities of conventional analytical methods, the limited mass of organs (tens of micrograms to several milligrams), and dilution of analyte concentration from sample digestion. In this work, a simple and robust approach coupling multiwall carbon nanotubes assisted matrix solid-phase dispersion (MWCNTs-MSPD) to single-drop solution electrode glow discharge-induced cold vapor generation (SD-SEGD-CVG) was developed for the sensitive determination of mercury in limited amount of sample. Mercury species contained in a limited amount of sample can be efficiently extracted into a 100 μL of eluent by MWCNTs-MSPD, which are conveniently converted to Hg(0) by SD-SEGD-CVG and further transported to atomic fluorescence spectrometry for their determination. Therefore, analyte dilution resulted from sample preparation is avoided and sensitivity is significantly improved. On the basis of consumption of 1 mg of sample, a limit of detection of 0.01 μg L(-1) (0.2 pg) was obtained with relative standard deviations (RSDs) of 5.2% and 4.6% for 2 and 20 μg L(-1), respectively. The accuracy of the proposed method was validated by analysis of three Certified Reference Materials with satisfying results. To confirm that SD-SEGD-CVG-AFS coupling to MWCNTs-MSPD is a promising method to quantify mercury distribution in fish, this method was successfully applied for the sensitive determination of mercury in seven organs of common carps (muscle, gill, intestine, liver, gallbladder, brain, and eye) after dietary of mercury species. The proposed method provides advantages of minimum sample dilution, low blank, high sample introduction efficiency, high sensitivity, and minimum toxic chemicals and sample consumption.

  1. Integrable Couplings of the Coupled Burgers Hierarchy

    Institute of Scientific and Technical Information of China (English)

    XIATie-Cheng; CHENXiao-Hong; CHENDeng-Yuan; ZHANGYu-Feng

    2004-01-01

    In this letter, a new loop algebra G is constructed, from which a new isospectral problem is established. It follows that integrable couplings of the well-known coupled Burgers hierarchy are obtained.

  2. Couple specialization in multiple equilibria

    NARCIS (Netherlands)

    Esping-Andersen, G.; Boertien, D.; Bonke, J.; Gracia, P.

    2013-01-01

    We address the issue of men’s lagged adaptation to the ongoing revolution of women’s roles. This article proposes a multiple equilibrium approach and shows how modes of couple specialization cluster around qualitatively distinct logics. We identify a traditional, egalitarian, and ‘unstable’ equilibr

  3. Old European Couples' Retirement Decisions

    DEFF Research Database (Denmark)

    Pozzoli, Dario; Ranzani, Marco

    This study investigates old European couples' retirement choices in order to bridge the gap between the European and the American literature. The typical European family approaching retirement is a dual-earner family: the dataset used in this paper reveals that 78 percent of working males is marr...

  4. Safety approach for a facility coupling a nuclear reactor to a chemical plant, generic principles and application to a hydrogen production process; Approche de surete d'une installation associant un reacteur nucleaire a une usine chimique, principes generiques et application a un procede de production d'hydrogene

    Energy Technology Data Exchange (ETDEWEB)

    Bertrand, F.; Barbier, D.; Bassi, A. [CEA Cadarache, Direction de l' Energie Nucleaire, 13 - Saint-Paul-lez-Durance (France). Dept. d' Etudes des Reacteurs

    2006-07-01

    The aim of this paper is to propose an overall safety approach devoted to the coupling on a same site of a nuclear reactor to a plant of hydrogen production. Such facilities depend on their own safety principles and practices and are submitted to their own regulation. Therefore, the approach presented here takes into account the aforementioned constraints and takes into consideration the various risks on the site in the design process of the coupling system. This approach relying on the defence in depth concept declined in five levels led to a generalization of the notion of physical barriers and safety functions applied in the French nuclear safety approach. Three main safety functions can be considered for the whole coupled facility : the control of the nuclear and chemical reactivity, the power extraction and the confinement of hazardous materials. Moreover, according to the concept of defence in depth, different plant conditions (normal, incidents and accidents) have been analyzed for the whole facility. Furthermore, the safety approach proposed for the chemical plant is aimed to select reference scenarios taking into account their probability and their consequences on the basis of the methodology presented in the ARAMIS European project. Finally, the purpose of the safety analysis of the chemical plant is the assessment of adequate safety distances to protect people outside of the site as well as the coupling system and, above everything, the nuclear reactor containment. In other respects, a progressive response aiming to avoid the reactor scram is proposed to manage with incidents. (authors)

  5. Belpex and trilateral market coupling

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2006-01-15

    This document describes the operation of Belpex, the Belgian power transmission spot market, and its linking with the French (Powernext) and Dutch (APX) auction-style day-ahead spot markets. A last part deals with the extension of this trilateral market to other European countries. Content: Belpex day-ahead market (DAM) (Goals of the DAM: Provide consumers with a wider choice of electrical energy sources, Enable the ARP's to optimize their portfolio in terms of imbalance costs, Reduce trade and credit risks for market players compared with the risks involved in concluding bilateral contracts, Provide economic players with a transparent price benchmark, Stimulate the opening of the electricity market); Market model Product (description, Contracts, Collateral calculation, From 12 January to launch date Corporate and Legal Aspects, Next developments); Trilateral Market Coupling (What is market coupling and what are the benefits?, Implementation of trilateral market coupling ('TLC') in France/Belgium/Netherlands, From Trilateral to Multilateral, Implementation of Trilateral Market Coupling (TLC) in France/Belgium/Netherlands, Decentralized market coupling mechanism, influence of import and export on area prices); Decentralized market coupling (2 countries Situations: unconstrained/constrained, Decentralized market coupling: 3 countries, High Level Properties of Market Coupling, Maximize flow until prices across link converge (or ATC limit reached), Power flows from low price area to high price area, Implementing a decentralized technical approach, Market Coupling Daily Process, Impact on Existing Exchange Arrangements, Implementing a decentralized contractual approach, TLC Project Process); From Trilateral to Multilateral (Geographic extensions, Towards an Open and Multilateral Market Coupling, Management of Interconnection Capacities, Interconnection Capacities: current situation, TSO Roles and Responsibilities in the TLC, Other Import/Export products

  6. Information coupling degree based approach for self-organized fission behavior in flocking system%基于信息耦合度的群集系统自组织分群方法

    Institute of Scientific and Technical Information of China (English)

    刘明雍; 雷小康; 杨盼盼; 刘坤

    2015-01-01

    For the problem that the traditional flocking approaches with“averaged”velocity coordination strategy can not realize the fission behavior from a coherent flock into multiple sub-groups under external conflicting stimulus, the information entropy is deployed to formulate the information coupling degree(ICD) index with the information of neighbor’s velocity, distance, number and its own perception range. Then, an ICD-based“min-max”velocity coordination strategy is established. Together with the“long range attraction/short range repulsion”position regulation method, self-organized fission behavior is achieved under external stimulus. Simulation results show that the flocking system under this motion law is able to achieve the fission behavior with equal size from a probabilistic perspective. In addition, this approach has better fusion performance than traditional flocking methods.%针对“速度平均”协同机制不能表征群集系统应激分群运动的问题,基于信息熵定义融合邻居速度、距离、数量及自身感知半径的信息耦合度指标,提出一种“min-max”形式的速度协同策略,结合“近距排斥-远距吸引”的位置协同,实现群集系统的自组织应激分群运动。数值仿真分析表明,基于该速度协同机制的群集能够完成一种概率意义上的等规模分群,且其组群效率优于传统基于速度平均机制的群集。

  7. Frequency-Locking in Coupled Chaotic Systems

    Institute of Scientific and Technical Information of China (English)

    HU Bam-Bi; LIU Zong-Hua; ZHENG Zhi-Gang

    2001-01-01

    A novel approach is presented for measuring the phase synchronization (frequency-locking) of coupled N nonidentical oscillators, which can characterize frequency-locking for chaotic systems without well-defined phase by measuring the mean frequency. Numerical simulations confirm the existence of frequency-locking. The relations between the mean frequency and the coupling strength and the frequency mismatch are given. For the coupled hyperchaotic systems, the frequency-locking can be better characterized by more than one mean frequency curves.

  8. Data assimilation in a coupled physical-biogeochemical model of the California Current System using an incremental lognormal 4-dimensional variational approach: Part 1-Model formulation and biological data assimilation twin experiments

    Science.gov (United States)

    Song, Hajoon; Edwards, Christopher A.; Moore, Andrew M.; Fiechter, Jerome

    2016-10-01

    A quadratic formulation for an incremental lognormal 4-dimensional variational assimilation method (incremental L4DVar) is introduced for assimilation of biogeochemical observations into a 3-dimensional ocean circulation model. L4DVar assumes that errors in the model state are lognormally rather than Gaussian distributed, and implicitly ensures that state estimates are positive definite, making this approach attractive for biogeochemical variables. The method is made practical for a realistic implementation having a large state vector through linear assumptions that render the cost function quadratic and allow application of existing minimization techniques. A simple nutrient-phytoplankton-zooplankton-detritus (NPZD) model is coupled to the Regional Ocean Modeling System (ROMS) and configured for the California Current System. Quadratic incremental L4DVar is evaluated in a twin model framework in which biological fields only are in error and compared to G4DVar which assumes Gaussian distributed errors. Five-day assimilation cycles are used and statistics from four years of model integration analyzed. The quadratic incremental L4DVar results in smaller root-mean-squared errors and better statistical agreement with reference states than G4DVar while maintaining a positive state vector. The additional computational cost and implementation effort are trivial compared to the G4DVar system, making quadratic incremental L4DVar a practical and beneficial option for realistic biogeochemical state estimation in the ocean.

  9. Profiling and Preparation of Metabolites from Pyragrel in Human Urine by Online Solid-Phase Extraction Coupled with High Performance Liquid Chromatography Tandem Mass Spectrometry Followed by a Macroporous Resin-Based Purification Approach.

    Science.gov (United States)

    Zhao, Xin; Jiang, Jingjing; Yang, Guang; Huang, Jie; Yang, Guoping; He, Guangwei; Chu, Zhaoxing; Hang, Taijun; Fan, Guorong

    2017-03-21

    Pyragrel, a new anticoagulant drug, is derived from the molecular combination of ligustrazine and ferulic acid. Pyragrel showed significant inhibitory activity against platelet aggregation induced by adenosine diphosphate (ADP), and had been approved for a phase I clinical trial by CFDA. To characterize the metabolites of Pyragrel in human urine after intravenous administration, a reliable online solid-phase extraction couple with high performance liquid chromatography tandem mass spectrometry (online SPE-HPLC-MS(n)) method was conceived and applied. Five metabolites were detected and tentatively identified, which suggested that the major metabolic pathways of Pyragrel in human were double-bond reduction, double-bond oxidation, and then followed by glucuronide conjugation. Two main metabolites were then prepared using β-glucuronide hydrolysis and macroporous resin purification approach followed by preparative high-performance liquid chromatography (PHPLC) method, with their structures confirmed on the basis of nuclear magnetic resonance (NMR) data. This study provided information for the further study of the metabolism and excretion of Pyragrel.

  10. Thermoelectric transport properties through a single-walled zig–zag carbon nanotube side coupled to a correlated quantum dot: Atomic approach for the finite U-impurity Anderson model

    Energy Technology Data Exchange (ETDEWEB)

    Ramos, Edwin, E-mail: eramosr@unal.edu.co [Departamento de Física, Universidad Nacional de Colombia (UNAL), A. A. 5997, Bogotá (Colombia); Franco, Roberto, E-mail: rfrancop@unal.edu.co [Departamento de Física, Universidad Nacional de Colombia (UNAL), A. A. 5997, Bogotá (Colombia); Instituto de Física de São Carlos-Universidade de São Paulo (IFSC-USP), 369 São Carlos, São Paulo (Brazil); Silva-Valencia, Jereson [Departamento de Física, Universidad Nacional de Colombia (UNAL), A. A. 5997, Bogotá (Colombia); Figueira, Marcos Sergio [Instituto de Física, Universidade Federal Fluminense (IF-UFF), Avenida litorânea s/n, CEP 24210-346, Niterói, Rio de Janeiro (Brazil)

    2014-12-15

    We study the thermopower S, linear thermal conductance κ, linear electric conductance G and thermoelectric figure of merit Z properties of a single-walled zig–zag carbon nanotube side coupled to a correlated quantum dot (QD). We employ the recently developed U-finite atomic approach for the Single Impurity Anderson model (SIAM). The quantum dot is linked to the localized states in the model, considering a finite Coulombic repulsion U, and the conduction band in the model is associated with the single walled zig–zag metallic carbon nanotube (n=3), and is described by a tight-binding approximation in order to obtain Green's function of the nanotube. The thermoelectric transport coefficients were obtained using the Keldysh non-equilibrium Green's function technique with the Onsager relation in the linear regime automatically satisfied. Results indicate that this system can be employed in possible thermoelectric device applications at low temperatures when strong charge fluctuations are present in the QD.

  11. Concentration inequalities for random fields via coupling

    NARCIS (Netherlands)

    Chazottes, J. R.; Collet, P.; Kuelske, C.; Redig, F.

    We present a new and simple approach to concentration inequalities in the context of dependent random processes and random fields. Our method is based on coupling and does not use information inequalities. In case one has a uniform control on the coupling, one obtains exponential concentration

  12. Hydrological model coupling with ANNs

    Science.gov (United States)

    Kamp, R. G.; Savenije, H. H. G.

    2006-12-01

    Model coupling in general is necessary but complicated. Scientists develop and improve conceptual models to represent physical processes occurring in nature. The next step is to translate these concepts into a mathematical model and finally into a computer model. Problems may appear if the knowledge, encapsulated in a computer model and software program is needed for another purpose. In integrated water management this is often the case when connections between hydrological, hydraulic or ecological models are required. Coupling is difficult for many reasons, related to data formats, compatibility of scales, ability to modify source codes, etc. Hence, there is a need for an efficient and cost effective approach to model-coupling. One solution for model coupling is the use of Artificial Neural Networks (ANNs). The ANN can be used as a fast and effective model simulator which can connect different models. In this paper ANNs are used to couple four different models: a rainfall runoff model, a river channel routing model, an estuarine salt intrusion model, and an ecological model. The coupling as such has proven to be feasible and efficient. However the salt intrusion model appeared difficult to model accurately in an ANN. The ANN has difficulty to represent both short term (tidal) and long term (hydrological) processes.

  13. Air-Coupled Vibrometry

    Science.gov (United States)

    Döring, D.; Solodov, I.; Busse, G.

    Sound and ultrasound in air are the products of a multitude of different processes and thus can be favorable or undesirable phenomena. Development of experimental tools for non-invasive measurements and imaging of airborne sound fields is of importance for linear and nonlinear nondestructive material testing as well as noise control in industrial or civil engineering applications. One possible solution is based on acousto-optic interaction, like light diffraction imaging. The diffraction approach usually requires a sophisticated setup with fine optical alignment barely applicable in industrial environment. This paper focuses on the application of the robust experimental tool of scanning laser vibrometry, which utilizes commercial off-the-shelf equipment. The imaging technique of air-coupled vibrometry (ACV) is based on the modulation of the optical path length by the acoustic pressure of the sound wave. The theoretical considerations focus on the analysis of acousto-optical phase modulation. The sensitivity of the ACV in detecting vibration velocity was estimated as ~1 mm/s. The ACV applications to imaging of linear airborne fields are demonstrated for leaky wave propagation and measurements of ultrasonic air-coupled transducers. For higher-intensity ultrasound, the classical nonlinear effect of the second harmonic generation was measured in air. Another nonlinear application includes a direct observation of the nonlinear air-coupled emission (NACE) from the damaged areas in solid materials. The source of the NACE is shown to be strongly localized around the damage and proposed as a nonlinear "tag" to discern and image the defects.

  14. A multilingual programming model for coupled systems.

    Energy Technology Data Exchange (ETDEWEB)

    Ong, E. T.; Larson, J. W.; Norris, B.; Tobis, M.; Steder, M.; Jacob, R. L.; Mathematics and Computer Science; Univ. of Wisconsin; Univ. of Chicago; The Australian National Univ.

    2008-01-01

    Multiphysics and multiscale simulation systems share a common software requirement-infrastructure to implement data exchanges between their constituent parts-often called the coupling problem. On distributed-memory parallel platforms, the coupling problem is complicated by the need to describe, transfer, and transform distributed data, known as the parallel coupling problem. Parallel coupling is emerging as a new grand challenge in computational science as scientists attempt to build multiscale and multiphysics systems on parallel platforms. An additional coupling problem in these systems is language interoperability between their constituent codes. We have created a multilingual parallel coupling programming model based on a successful open-source parallel coupling library, the Model Coupling Toolkit (MCT). This programming model's capabilities reach beyond MCT's native Fortran implementation to include bindings for the C++ and Python programming languages. We describe the method used to generate the interlanguage bindings. This approach enables an object-based programming model for implementing parallel couplings in non-Fortran coupled systems and in systems with language heterogeneity. We describe the C++ and Python versions of the MCT programming model and provide short examples. We report preliminary performance results for the MCT interpolation benchmark. We describe a major Python application that uses the MCT Python bindings, a Python implementation of the control and coupling infrastructure for the community climate system model. We conclude with a discussion of the significance of this work to productivity computing in multidisciplinary computational science.

  15. Linearized Holographic Isotropization at Finite Coupling

    CERN Document Server

    Atashi, Mahdi; Jafari, Ghadir

    2016-01-01

    We study holographic isotropization of an anisotropic homogeneous non-Abelian strongly coupled in the presence of Gauss-Bonnet corrections. It was verified before that one can linearize Einstein's equations around the final black hole background and simplify the complicated setup. Using this approach, we study the expectation value of the boundary stress tensor. Although we consider small values of the Gauss-Bonnet coupling constant, it is found that increasing the Gauss-Bonnet coupling leads to significant increasing of the thermalization time. By including higher order corrections, we extend the results to study the effect of the Gauss-Bonnet coupling on the entropy production on the event horizon.

  16. Data assimilation in a coupled physical-biogeochemical model of the California Current System using an incremental lognormal 4-dimensional variational approach: Part 2-Joint physical and biological data assimilation twin experiments

    Science.gov (United States)

    Song, Hajoon; Edwards, Christopher A.; Moore, Andrew M.; Fiechter, Jerome

    2016-10-01

    Coupled physical and biological data assimilation is performed within the California Current System using model twin experiments. The initial condition of physical and biological variables is estimated using the four-dimensional variational (4DVar) method under the Gaussian and lognormal error distributions assumption, respectively. Errors are assumed to be independent, yet variables are coupled by assimilation through model dynamics. Using a nutrient-phytoplankton-zooplankton-detritus (NPZD) model coupled to an ocean circulation model (the Regional Ocean Modeling System, ROMS), the coupled data assimilation procedure is evaluated by comparing results to experiments with no assimilation and with assimilation of physical data and biological data separately. Independent assimilation of physical (biological) data reduces the root-mean-squared error (RMSE) of physical (biological) state variables by more than 56% (43%). However, the improvement in biological (physical) state variables is less than 7% (13%). In contrast, coupled data assimilation improves both physical and biological components by 57% and 49%, respectively. Coupled data assimilation shows robust performance with varied observational errors, resulting in significantly smaller RMSEs compared to the free run. It still produces the estimation of observed variables better than that from the free run even with the physical and biological model error, but leads to higher RMSEs for unobserved variables. A series of twin experiments illustrates that coupled physical and biological 4DVar assimilation is computationally efficient and practical, capable of providing the reliable estimation of the coupled system with the same and ready to be examined in a realistic configuration.

  17. An approach for the assessment of the statistical aspects of the SEA coupling loss factors and the vibrational energy transmission in complex aircraft structures: Experimental investigation and methods benchmark

    Science.gov (United States)

    Bouhaj, M.; von Estorff, O.; Peiffer, A.

    2017-09-01

    In the application of Statistical Energy Analysis ;SEA; to complex assembled structures, a purely predictive model often exhibits errors. These errors are mainly due to a lack of accurate modelling of the power transmission mechanism described through the Coupling Loss Factors (CLF). Experimental SEA (ESEA) is practically used by the automotive and aerospace industry to verify and update the model or to derive the CLFs for use in an SEA predictive model when analytical estimates cannot be made. This work is particularly motivated by the lack of procedures that allow an estimate to be made of the variance and confidence intervals of the statistical quantities when using the ESEA technique. The aim of this paper is to introduce procedures enabling a statistical description of measured power input, vibration energies and the derived SEA parameters. Particular emphasis is placed on the identification of structural CLFs of complex built-up structures comparing different methods. By adopting a Stochastic Energy Model (SEM), the ensemble average in ESEA is also addressed. For this purpose, expressions are obtained to randomly perturb the energy matrix elements and generate individual samples for the Monte Carlo (MC) technique applied to derive the ensemble averaged CLF. From results of ESEA tests conducted on an aircraft fuselage section, the SEM approach provides a better performance of estimated CLFs compared to classical matrix inversion methods. The expected range of CLF values and the synthesized energy are used as quality criteria of the matrix inversion, allowing to assess critical SEA subsystems, which might require a more refined statistical description of the excitation and the response fields. Moreover, the impact of the variance of the normalized vibration energy on uncertainty of the derived CLFs is outlined.

  18. Hydromechanical coupling in geologic processes

    Science.gov (United States)

    Neuzil, C.E.

    2003-01-01

    Earth's porous crust and the fluids within it are intimately linked through their mechanical effects on each other. This paper presents an overview of such "hydromechanical" coupling and examines current understanding of its role in geologic processes. An outline of the theory of hydromechanics and rheological models for geologic deformation is included to place various analytical approaches in proper context and to provide an introduction to this broad topic for nonspecialists. Effects of hydromechanical coupling are ubiquitous in geology, and can be local and short-lived or regional and very long-lived. Phenomena such as deposition and erosion, tectonism, seismicity, earth tides, and barometric loading produce strains that tend to alter fluid pressure. Resulting pressure perturbations can be dramatic, and many so-called "anomalous" pressures appear to have been created in this manner. The effects of fluid pressure on crustal mechanics are also profound. Geologic media deform and fail largely in response to effective stress, or total stress minus fluid pressure. As a result, fluid pressures control compaction, decompaction, and other types of deformation, as well as jointing, shear failure, and shear slippage, including events that generate earthquakes. By controlling deformation and failure, fluid pressures also regulate states of stress in the upper crust. Advances in the last 80 years, including theories of consolidation, transient groundwater flow, and poroelasticity, have been synthesized into a reasonably complete conceptual framework for understanding and describing hydromechanical coupling. Full coupling in two or three dimensions is described using force balance equations for deformation coupled with a mass conservation equation for fluid flow. Fully coupled analyses allow hypothesis testing and conceptual model development. However, rigorous application of full coupling is often difficult because (1) the rheological behavior of geologic media is complex

  19. Well-being and relationship satisfaction of couples dealing with an in vitro fertilization/ intracytoplasmic sperm injection procedure: a multilevel approach on the role of self-criticism, dependency, and romantic attachment.

    Science.gov (United States)

    Lowyck, Benedicte; Luyten, Patrick; Corveleyn, Jozef; D'Hooghe, Thomas; Buyse, Evelien; Demyttenaere, Koen

    2009-02-01

    To extend existing research on the psychological impact of IVF by studying the association between the psychosocial factors of self-criticism and dependency, and romantic attachment, with the well-being and relationship satisfaction of couples across the different phases of IVF/intracytoplasmic sperm injection (ICSI) treatment. Prospective, three-wave study (i.e., from start of IVF/ICSI treatment, to 3- and 6-month follow-up). University hospital. Seventy couples in IVF/ICSI treatment. Psychometric tests were administered at first visit of IVF/ICSI treatment, and at 3- and 6-month follow-up. Psychological well-being, relationship satisfaction. Results demonstrated that preexisting psychosocial factors such as self-criticism, dependency, and romantic attachment are more important factors for psychological well-being and relationship satisfaction during IVF/ICSI than gender and treatment-related factors such as duration of fertility problems. In addition, multilevel analysis, a statistical method that is required for the analysis of longitudinal couple data and decomposes variation in three levels (i.e., time, individuals, and couples), showed more variation in psychological well-being and relationship satisfaction between couples, than between individuals and different time measurements. Preexisting personality factors and being embedded within a certain couple relationship are important factors for the psychological well-being and relationship satisfaction during IVF/ICSI.

  20. Reduction of mode Q-factor due to coupling between fundamental and first order whispering-gallery modes in coupled microdisks

    Institute of Scientific and Technical Information of China (English)

    LI Jun-jie; WANG Jia-xian; HUANG Yong-zhen

    2007-01-01

    The mode characteristics for twin coupled microdisks are investigated by fmite-difference time-domain technique. In the coupled microdisks, the same order whispering-gallery (WG) modes can form coupled modes with split mode wavelengths.We find that the coupled fundamental and first order WG modes can have anticrossing mode coupling as their wavelengths approach the same value in some case, which prevents the cross of the coupled mode wavelengths. The anticrossing mode coupling greatly reduces the coupled mode Q-factor, because the coupled mode field distribution transfers between the fundamental and the first order WG modes.

  1. Coupling of single quantum dots to a photonic crystal waveguide

    DEFF Research Database (Denmark)

    Lund-Hansen, Toke; Stobbe, Søren; Julsgaard, Brian

    . An alternative approach is to couple the quantum dot directly to the propagating mode of a photonic waveguide. We demonstrate the coupling of single quantum dots to a photonic crystal waveguide using time-resolved spontaneous emission measurements. A pronounced effect is seen in the decay rates of dots coupled...

  2. Communication: A simplified coupled-cluster Lagrangian for polarizable embedding

    Energy Technology Data Exchange (ETDEWEB)

    Krause, Katharina; Klopper, Wim, E-mail: klopper@kit.edu [Karlsruhe Institute of Technology (KIT), Institute of Physical Chemistry, Theoretical Chemistry Group, KIT Campus South, P.O. Box 6980, 76049 Karlsruhe (Germany)

    2016-01-28

    A simplified coupled-cluster Lagrangian, which is linear in the Lagrangian multipliers, is proposed for the coupled-cluster treatment of a quantum mechanical system in a polarizable environment. In the simplified approach, the amplitude equations are decoupled from the Lagrangian multipliers and the energy obtained from the projected coupled-cluster equation corresponds to a stationary point of the Lagrangian.

  3. Coupling of single quantum dots to a photonic crystal waveguide

    DEFF Research Database (Denmark)

    Lund-Hansen, Toke; Stobbe, Søren; Julsgaard, Brian;

    . An alternative approach is to couple the quantum dot directly to the propagating mode of a photonic waveguide. We demonstrate the coupling of single quantum dots to a photonic crystal waveguide using time-resolved spontaneous emission measurements. A pronounced effect is seen in the decay rates of dots coupled...

  4. Coupling a high resolution soil erosion model with an agro-ecosystem model of SOC dynamics. An approach to assess the potential environmental effect of the new Common Agricultural Policy on soil degradation

    Science.gov (United States)

    Borrelli, Pasqualle; Paustian, Keith; Panagos, Panos; Jones, Arwyn; Schütt, Brigitta; Lugato, Emanuele

    2016-04-01

    At the European Union level, the main mechanisms to promote a more sustainable and environmentally friendly agriculture was introduced by the Common Agricultural Policy (CAP) reform in 2003, through the Cross-compliance. According to this new regulation, the farmer support payments were regulated with respect to environmental, animal welfare and food safety standards. This brought to the Good Agricultural and Environmental Conditions (GAEC), firstly established by Council Regulation No. 1782/2003 and subsequently Council Regulation (EC) No 73/2009. The prevention of soil erosion and maintenance of soil organic matter were two of GAEC requirements, which each Member State was obliged to address through national standards such as: i) minimal soil cover maintenance (GAEC 4); ii) minimum land management reflecting site specific conditions to limit soil loss (GAEC 5) and iii) maintenance of soil organic matter level through appropriate practices including ban on burning arable stubbles (GAEC 6). Although Member States are required to verify whether the farmers are compliant with the regulations (Cross-compliance), the environmental effect of Good Agricultural and Environmental Conditions (GAEC) applications on erosion and carbon budgets are still little known and studied. To investigate the potential impacts of the GAEC, we coupled a high resolution erosion model based on Revised Universal Soil Loss Equation (RUSLE) with the CENTURY biogeochemical model (Land Use Policy, 50, 408-421; 2016). The Italian arable land was selected as a study area, since it is well-known to be highly sensitive to soil erosion. Multi scenario modelling approach was undertaken, i.e., i) a baseline scenario without scenario excluding GAEC (pre 2003 period); ii) a present scenario including the current GAEC standards (post 2003 period), and iii) a technical potential scenario assuming that the GAEC standards were applied to the entire Italian arable land. The results show a 10.8% decrease, from

  5. L’aggressività della coppia criminale: la strage di Erba analizzata nell’ottica della coscienza intersoggettiva di D. Stern/L'agressivité des couples criminels : le massacre de Erba analysé par l'approche de la conscience intersubjective de Daniel Stern/The agressiveness of the criminal couples: the analysed massacre of Erba using the approach of the intersubjective conscience of Daniel Stern

    Directory of Open Access Journals (Sweden)

    Pasquale Caponnetto

    2013-12-01

    Stern. A criminal couple is an uncommon phenomenon because the majority of criminals commit crime alone or they involve other people only by chance. Nevertheless, literature tells about a series of criminal couples who committed different types of crimes (homicide included. Some of them kill for money, some others because of hatred, love, revenge or perversion. Bonnie and Clyde, Olindo and Rosa, Erika and Omar are some examples of the phenomenon of “crime in a couple”. These are situations of “madness shared by two” (folie à deux, deprived of any romantic meaning and materialised in something horrifying and uncontrolleable. In this article, we are going to analyse the criminal couple presented by the authors of the massacre of Erba (Northern Italy. Our aim is to examine this couple using the approach of the intersubjective conscience of Daniel Stern.

  6. Electromagnetic clutches and couplings

    CERN Document Server

    Vorob'Yeva, T M; Fry, D W; Higinbotham, W

    2013-01-01

    Electromagnetic Clutches and Couplings contains a detailed description of U.S.S.R. electromagnetic friction clutches, magnetic couplings, and magnetic particle couplings. This book is divided into four chapters. The first chapter discusses the design and construction of magnetic (solenoid-operated) couplings, which are very quick-acting devices and used in low power high-speed servo-systems. Chapter 2 describes the possible fields of application, design, construction, and utilization of magnetic particle couplings. The aspects of construction, design, and utilization of induction clutches (sli

  7. Couplings of NN(n\\pi) n \\geq 1

    CERN Document Server

    Li, Bing An

    2016-01-01

    Determinations of the couplings of $N N (n \\pi) (n \\geq 1)$ are reported. The study is based on both a quark model of nucleon and a chiral field theory of mesons. The coupling of $N N \\pi$ is predicted and is in agreement with current value. It shows that the coupling $ N N 2 \\pi $ is resulted in the nature that pion is a Goldstone boson. The couplings of $N N (n \\pi) (n \\geq 2)$ are predicted by this approach.

  8. Discernment Counseling for "Mixed-Agenda" Couples.

    Science.gov (United States)

    Doherty, William J; Harris, Steven M; Wilde, Jason L

    2016-04-01

    This article describes discernment counseling, an approach to working with couples where one partner is leaning toward divorce and the other wants to preserve the relationship and work on it in couples therapy. These "mixed-agenda" couples are common in clinical practice but have been neglected in the literature. The goal of discernment counseling is clarity and confidence regarding the next steps for the relationship, based on a deeper understanding of each partner's contributions. Sessions emphasize individual conversations with each partner. An analysis of 100 consecutive cases found that about half of the couples chose to start couples therapy in order to reconcile, with most of the rest choosing the divorce path. Longer term follow-up information is also presented.

  9. Coupling dark energy with Standard Model states

    CERN Document Server

    Bento, M C; Bertolami, O

    2009-01-01

    In this contribution one examines the coupling of dark energy to the gauge fields, to neutrinos, and to the Higgs field. In the first case, one shows how a putative evolution of the fundamental couplings of strong and weak interactions via coupling to dark energy through a generalized Bekenstein-type model may cause deviations on the statistical nuclear decay Rutherford-Soddy law. Existing bounds for the weak interaction exclude any significant deviation. For neutrinos, a perturbative approach is developed which allows for considering viable varying mass neutrino models coupled to any quintessence-type field. The generalized Chaplygin model is considered as an example. For the coupling with the Higgs field one obtains an interesting cosmological solution which includes the unification of dark energy and dark matter.

  10. Describing spatiotemporal couplings in ultrashort pulses using coupling coefficients

    Institute of Scientific and Technical Information of China (English)

    Zeng Shu-Guang; Dan You-Quan; Zhang Bin; Sun Nian-Chun; Sui Zhan

    2011-01-01

    Three coupling coefficients are defined to describe spatiotemporal coupling in ultrashort pulses.With these coupling coefficients,the first-order spatiotemporal couplings of Gaussian pulse and beam are described analytically.Also,the first-order and the second-order spatiotemporal couplings caused by angular dispersion elements are studied using these coupling coefficients.It can be shown that these coupling coefficients are dimensionless and normalized,and readily indicate the severity of spatiotemporal coupling.

  11. Improving plasmonic waveguides coupling efficiency using nanoantennas

    DEFF Research Database (Denmark)

    Andryieuski, Andrei; Malureanu, Radu; Bouillard, Jean-Sebastien;

    2012-01-01

    Plasmonic waveguides bear a lot of potential for photonic applications. However, one of the challenges for implementing them in devices is the low coupling efficiency to and from optical fibers. We report on our approach to facilitate the coupling efficiency with the use of metallic nanoantennas....... The classical dipole antenna scheme can be improved by changing the nanoantenna geometry, adding constructive elements such as reflecting bars and mirrors and using arrays of antennas. The modelling designates that the coupling efficiency from a vertical fiber to a plasmonic waveguide can be improved more than...

  12. Response reactions: equilibrium coupling.

    Science.gov (United States)

    Hoffmann, Eufrozina A; Nagypal, Istvan

    2006-06-01

    It is pointed out and illustrated in the present paper that if a homogeneous multiple equilibrium system containing k components and q species is composed of the reactants actually taken and their reactions contain only k + 1 species, then we have a unique representation with (q - k) stoichiometrically independent reactions (SIRs). We define these as coupling reactions. All the other possible combinations with k + 1 species are the coupled reactions that are in equilibrium when the (q - k) SIRs are in equilibrium. The response of the equilibrium state for perturbation is determined by the coupling and coupled equilibria. Depending on the circumstances and the actual thermodynamic data, the effect of coupled equilibria may overtake the effect of the coupling ones, leading to phenomena that are in apparent contradiction with Le Chatelier's principle.

  13. Conformally coupled inflation

    CERN Document Server

    Faraoni, Valerio

    2013-01-01

    A massive scalar field in a curved spacetime can propagate along the light cone, a causal pathology, which can, in principle, be eliminated only if the scalar couples conformally to the Ricci curvature of spacetime. This property mandates conformal coupling for the field driving inflation in the early universe. During slow-roll inflation, this coupling can cause super-acceleration and, as a signature, a blue spectrum of primordial gravitational waves.

  14. Running surface couplings

    OpenAIRE

    1995-01-01

    We discuss the renormalization group improved effective action and running surface couplings in curved spacetime with boundary. Using scalar self-interacting theory as an example, we study the influence of the boundary effects to effective equations of motion in spherical cap and the relevance of surface running couplings to quantum cosmology and symmetry breaking phenomenon. Running surface couplings in the asymptotically free SU(2) gauge theory are found.

  15. Conversation, coupling and complexity

    DEFF Research Database (Denmark)

    Fusaroli, Riccardo; Abney, Drew; Bahrami, Bahador;

    We investigate the linguistic co-construction of interpersonal synergies. By applying a measure of coupling between complex systems to an experimentally elicited corpus of joint decision dialogues, we show that interlocutors’ linguistic behavior displays increasing signature of multi-scale coupling......, known as complexity matching, over the course of interaction. Furthermore, we show that stronger coupling corresponds with more effective interaction, as measured by collective task performance....

  16. Conformally Coupled Inflation

    Directory of Open Access Journals (Sweden)

    Valerio Faraoni

    2013-07-01

    Full Text Available A massive scalar field in a curved spacetime can propagate along the light cone, a causal pathology, which can, in principle, be eliminated only if the scalar couples conformally to the Ricci curvature of spacetime. This property mandates conformal coupling for the field driving inflation in the early universe. During slow-roll inflation, this coupling can cause super-acceleration and, as a signature, a blue spectrum of primordial gravitational waves.

  17. Pneumatic flexible shaft couplings

    OpenAIRE

    2007-01-01

    Main effort of every design engineer is reduction of torsional oscillation in any mechanical system. At present this problem can be solved by means of a suitable modification of dynamic properties of flexible shaft couplings according to dynamics in the given systems. But the dynamic properties of nowadays-applied flexible couplings arenot unchangeable because of aging and fatigue processes occurring in flexible coupling elements. Result of this fact causes detuning of mechanical system. Taki...

  18. Heightening in couple therapy.

    Science.gov (United States)

    Owen, Jesse; Quirk, Kelley

    2014-03-01

    Across couple therapeutic modalities, heightening interventions have been proposed as a mechanism of change. The current article describes how behavioral and emotion-focused heightening techniques can be facilitated in couple therapy. We provide actual case examples of psychotherapist interventions aimed at heightening couples' relational or emotional interaction. Ultimately, heightening encourages couples to confront difficult topics together, express vulnerable emotions, and make new meaning of the lived experiences that might be interfering with the quality of their relationship. (c) 2014 APA, all rights reserved.

  19. EPR of exchange coupled systems

    CERN Document Server

    Bencini, Alessandro

    2012-01-01

    From chemistry to solid state physics to biology, the applications of Electron Paramagnetic Resonance (EPR) are relevant to many areas. This unified treatment is based on the spin Hamiltonian approach and makes extensive use of irreducible tensor techniques to analyze systems in which two or more spins are magnetically coupled. This edition contains a new Introduction by coauthor Dante Gatteschi, a pioneer and scholar of molecular magnetism.The first two chapters review the foundations of exchange interactions, followed by examinations of the spectra of pairs and clusters, relaxation in oligon

  20. Translation-coupling systems

    Science.gov (United States)

    Pfleger, Brian; Mendez-Perez, Daniel

    2013-11-05

    Disclosed are systems and methods for coupling translation of a target gene to a detectable response gene. A version of the invention includes a translation-coupling cassette. The translation-coupling cassette includes a target gene, a response gene, a response-gene translation control element, and a secondary structure-forming sequence that reversibly forms a secondary structure masking the response-gene translation control element. Masking of the response-gene translation control element inhibits translation of the response gene. Full translation of the target gene results in unfolding of the secondary structure and consequent translation of the response gene. Translation of the target gene is determined by detecting presence of the response-gene protein product. The invention further includes RNA transcripts of the translation-coupling cassettes, vectors comprising the translation-coupling cassettes, hosts comprising the translation-coupling cassettes, methods of using the translation-coupling cassettes, and gene products produced with the translation-coupling cassettes.

  1. Bibliographic Coupling: A Review

    Science.gov (United States)

    Weinberg, Bella Hass

    1974-01-01

    The theory and practical applications of bibliographic coupling are reviewed. The reviewer takes issue with the use of bibliographic coupling for information retrieval and automatic classification on logical grounds, and for reasons relating to uncontrolled citation practices. The usefulness of the procedure for the study of the science of science…

  2. Gear Spline Coupling Program

    Energy Technology Data Exchange (ETDEWEB)

    2013-08-29

    An analytical model is developed to evaluate the design of a spline coupling. For a given torque and shaft misalignment, the model calculates the number of teeth in contact, tooth loads, stiffnesses, stresses, and safety factors. The analytic model provides essential spline coupling design and modeling information and could be easily integrated into gearbox design and simulation tools.

  3. Translation-coupling systems

    Energy Technology Data Exchange (ETDEWEB)

    Pfleger, Brian; Mendez-Perez, Daniel

    2015-05-19

    Disclosed are systems and methods for coupling translation of a target gene to a detectable response gene. A version of the invention includes a translation-coupling cassette. The translation-coupling cassette includes a target gene, a response gene, a response-gene translation control element, and a secondary structure-forming sequence that reversibly forms a secondary structure masking the response-gene translation control element. Masking of the response-gene translation control element inhibits translation of the response gene. Full translation of the target gene results in unfolding of the secondary structure and consequent translation of the response gene. Translation of the target gene is determined by detecting presence of the response-gene protein product. The invention further includes RNA transcripts of the translation-coupling cassettes, vectors comprising the translation-coupling cassettes, hosts comprising the translation-coupling cassettes, methods of using the translation-coupling cassettes, and gene products produced with the translation-coupling cassettes.

  4. Mechanistic studies on the Heck-Mizoroki cross-coupling reaction of a hindered vinylboronate ester as a key approach to developing a highly stereoselective synthesis of a C1-C7 Z,Z,E-triene synthon for viridenomycin.

    Science.gov (United States)

    Batsanov, Andrei S; Knowles, Jonathan P; Whiting, Andrew

    2007-03-30

    Mechanistic studies of the Heck-Mizoroki reaction of a vinylboronate ester with electronically different (four-substituted) aryl iodides shows that electron donors accelerate the cross-coupling, demonstrating that the oxidative addition step is not rate determining and that there is development of some degree of positive charge in the rate determining step. These results were used as a basis to allow the development of reaction conditions for the Heck-Mizoroki coupling of a hindered vinylboronate ester with electron deficient methyl cis-2-iodoacrylate. The resulting dienylboronate ester was converted through a series of highly stereoselective iodo-deboronations and Heck-Mizoroki reactions into a trienyl iodide precursor for further application in the total synthesis of viridenomycin.

  5. Ground energy coupling

    Science.gov (United States)

    Metz, P. D.

    The feasibility of ground coupling for various heat pump systems was investigated. Analytical heat flow models were developed to approximate design ground coupling devices for use in solar heat pump space conditioning systems. A digital computer program called GROCS (GRound Coupled Systems) was written to model 3-dimensional underground heat flow in order to simulate the behavior of ground coupling experiments and to provide performance predictions which have been compared to experimental results. GROCS also has been integrated with TRNSYS. Soil thermal property and ground coupling device experiments are described. Buried tanks, serpentine earth coils in various configurations, lengths and depths, and sealed vertical wells are being investigated. An earth coil used to heat a house without use of resistance heating is described.

  6. Coupled cluster calculations of ground and excited states of nuclei

    CERN Document Server

    Kowalski, K L; Hjorth-Jensen, M; Papenbrock, T; Piecuch, P

    2004-01-01

    The standard and renormalized coupled cluster methods with singles, doubles, and noniterative triples and their generalizations to excited states, based on the equation of motion coupled cluster approach, are applied to the He-4 and O-16 nuclei. A comparison of coupled cluster results with the results of the exact diagonalization of the Hamiltonian in the same model space shows that the quantum chemistry inspired coupled cluster approximations provide an excellent description of ground and excited states of nuclei. The bulk of the correlation effects is obtained at the coupled cluster singles and doubles level. Triples, treated noniteratively, provide the virtually exact description.

  7. Depression: The Differing Narratives of Couples in Couple Therapy

    Science.gov (United States)

    Rautiainen, Eija-Liisa; Aaltonen, Jukka

    2010-01-01

    How does the spouse of a person with depression take part in constructing narratives of depression in couple therapy? In this study we examined couples' ways of co-constructing narratives of depression in couple therapy. Three couple therapy processes were chosen for the study, one spouse in each couple having been referred to an outpatient clinic…

  8. Linearized holographic isotropization at finite coupling

    Energy Technology Data Exchange (ETDEWEB)

    Atashi, Mahdi; Fadafan, Kazem Bitaghsir [Shahrood University of Technology, Physics Department (Iran, Islamic Republic of); Jafari, Ghadir [Institute for Research in Fundamental Sciences (IPM), School of Physics, Tehran (Iran, Islamic Republic of)

    2017-06-15

    We study holographic isotropization of an anisotropic homogeneous non-Abelian strongly coupled plasma in the presence of Gauss-Bonnet corrections. It was verified before that one can linearize Einstein's equations around the final black hole background and simplify the complicated setup. Using this approach, we study the expectation value of the boundary stress tensor. Although we consider small values of the Gauss-Bonnet coupling constant, it is found that finite coupling leads to significant increasing of the thermalization time. By including higher order corrections in linearization, we extend the results to study the effect of the Gauss-Bonnet coupling on the entropy production on the event horizon. (orig.)

  9. Cosmological constraints on coupled dark energy

    CERN Document Server

    Yang, Weiqiang; Wu, Yabo; Lu, Jianbo

    2016-01-01

    The coupled dark energy model provides a possible approach to mitigate the coincidence problem of cosmological standard model. Here, the coupling term is assumed as $\\bar{Q}=3H\\xi_x\\bar{\\rho}_x$, which is related to the interaction rate and energy density of dark energy. We derive the background and perturbation evolution equations for several coupled models. Then, we test these models by currently available cosmic observations which include cosmic microwave background radiation from Planck 2015, baryon acoustic oscillation, type Ia supernovae, $f\\sigma_8(z)$ data points from redshift-space distortions, and weak gravitational lensing. The constraint results tell us the interaction rate is close to zero in 1$\\sigma$ region, it is very hard to distinguish different coupled models from other ones.

  10. Adiabatic perturbations in coupled scalar field cosmologies

    CERN Document Server

    Beyer, Joschka

    2014-01-01

    We present a comprehensive and gauge invariant treatment of perturbations around cosmological scaling solutions for two canonical scalar fields coupled through a common potential in the early universe, in the presence of neutrinos, photons and baryons, but excluding cold dark matter. This setup is relevant for analyzing cosmic perturbations in scalar field models of dark matter with a coupling to a quintessence field. We put strong restrictions on the shape of the common potential and adopt a matrix-eigensystem approach to determine the dominant perturbations modes in such models. Similar to recent results in scenarios where standard cold dark matter couples to quintessence, we show that the stability of the adiabatic perturbation mode can be an issue for this class of scalar field dark matter models, but only for specific choices of the common potential. For an exponential coupling potential, a rather common shape arising naturally in many instances, this problem can be avoided. We explicitly calculate the d...

  11. Hydraulic properties of a model dike from coupled Bayesian and multi-criteria hydrogeophysical inversion

    NARCIS (Netherlands)

    Huisman, J.A.; Rings, J.; Vrugt, J.A.; Sorg, J.; Vereecken, H.

    2010-01-01

    Coupled hydrogeophysical inversion aims to improve the use of geophysical data for hydrological model parameterization. Several numerical studies have illustrated the feasibility and advantages of a coupled approach. However, there is still a lack of studies that apply the coupled inversion approach

  12. Hydraulic properties of a model dike from coupled Bayesian and multi-criteria hydrogeophysical inversion

    NARCIS (Netherlands)

    Huisman, J.A.; Rings, J.; Vrugt, J.A.; Sorg, J.; Vereecken, H.

    2010-01-01

    Coupled hydrogeophysical inversion aims to improve the use of geophysical data for hydrological model parameterization. Several numerical studies have illustrated the feasibility and advantages of a coupled approach. However, there is still a lack of studies that apply the coupled inversion approach

  13. İlintili Görüntülerin Birleşik Markov Rastgele Alan Modeli ve Gerçek - Zamanlı Uygulanabilir En - İyileme Yaklaşımı = Random Markov Field of Coupled Images and a Relevant Real - Time Optimization Approach

    Directory of Open Access Journals (Sweden)

    Osman Nuri UÇAN

    2002-01-01

    Full Text Available This paper describes a Markov Random Field model for coupled range and confidence signals. Beamforming is a method used to bring a range image from backscattered echos of acoustic signals. Another information is confidence of signal which associated point by point with this range data. In the proposed algorithm, the range and confidence images are modeled as Markov Random Fields whose probability distributions are specified by a single energy function. The optimization of this model gives reconstructed range and restored confidence images and an approach to the optimization is suggested for the real-time implementation of this method.

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

    Science.gov (United States)

    Ndome, Hameth; Eisfeld, Wolfgang

    2012-08-01

    A new method has been reported recently [H. Ndome, R. Welsch, and W. Eisfeld, J. Chem. Phys. 136, 034103 (2012)], 10.1063/1.3675846 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.

  15. Antigravity: Spin-gravity coupling in action

    Science.gov (United States)

    Plyatsko, Roman; Fenyk, Mykola

    2016-08-01

    The typical motions of a spinning test particle in Schwarzschild's background which show the strong repulsive action of the highly relativistic spin-gravity coupling are considered using the exact Mathisson-Papapetrou equations. An approximated approach to choice solutions of these equations which describe motions of the particle's proper center of mass is developed.

  16. Antigravity: Spin-gravity coupling in action

    CERN Document Server

    Plyatsko, Roman

    2016-01-01

    The typical motions of a spinning test particle in Schwarzschild's background which show the strong repulsive action of the highly relativistic spin-gravity coupling are considered using the exact Mathisson-Papapetrou equations. An approximated approach to choice solutions of these equations which describe motions of the particle's proper center of mass is developed.

  17. The subfertile couple.

    Science.gov (United States)

    McCusker, M P

    1982-01-01

    When pregnancy is achieved through fertility awareness, there are further long-range benefits to the couple: information which will permit them the choice to avoid, delay or achieve subsequent pregnancies. Thus, the opportunity for responsible parenthood continues. The goal of nursing in subfertility care is to identify factors which may contribute to lowered fertility, and to teach and/or refer appropriately. The most comprehensive single intervention may be to teach the couple awareness of their own fertility through the Billings Method of natural family planning. If conception does not occur, the couple may progress to infertility investigation, knowing that the expense, inconvenience, and possible trauma are justified. Whether pregnancy occurs or not, it is likely that the couple will have had the benefit of clarifying their relationship, further understanding their bodies, and generally growing toward fuller personhood.

  18. Disformally coupled inflation

    CERN Document Server

    van de Bruck, Carsten; Longden, Chris

    2015-01-01

    A disformal coupling between two scalar fields is considered in the context of cosmological inflation. The coupling introduces novel derivative interactions mixing the kinetic terms of the fields but without introducing superluminal or unstable propagation of the two scalar fluctuation modes. Though the typical effect of the disformal coupling is to inhibit one of the fields from inflating the universe, the energy density of the other field can drive viable near Sitter -inflation in the presence of nontrivial disformal dynamics, in particular when one assumes exponential instead of power-law form for the couplings. The linear perturbation equations are written for the two-field system, its canonical degrees of freedom are quantised, their spectra are derived and the inflationary predictions are reported for numerically solved exponential models. A generic prediction is low tensor-to-scalar ratio.

  19. Coupled analytic maps

    CERN Document Server

    Bricmont, J; Bricmont J; Kupiainen A

    1994-01-01

    We consider a lattice of weakly coupled expanding circle maps. We construct, via a cluster expansion of the Perron-Frobenius operator, an invariant measure for these infinite dimensional dynamical systems which exhibits space-time-chaos.

  20. Pneumatic flexible shaft couplings

    Directory of Open Access Journals (Sweden)

    Jaroslav HOMIŠIN

    2007-01-01

    Full Text Available Main effort of every design engineer is reduction of torsional oscillation in any mechanical system. At present this problem can be solved by means of a suitable modification of dynamic properties of flexible shaft couplings according to dynamics in the given systems. But the dynamic properties of nowadays-applied flexible couplings arenot unchangeable because of aging and fatigue processes occurring in flexible coupling elements. Result of this fact causes detuning of mechanical system. Taking into consideration the above-mentioned situation, we suggest for mechanical systems application of a newly developed pneumatic couplings that have constant characteristicfeatures during the whole current operation and thus they have a positive influence on the system running.