The Integral Role of a Diabatic Rossby Vortex in a Heavy Snowfall Event

DTIC Science & Technology

2008-06-01

anomalies are identified: 1) a low-level anomaly to the east of the Appalachian Mountains associated with the incipient surface cyclone and 2) an upper-level...diagnostic eddy available potential energy ( APE ) equa- tion, one can gain insight into the relative importance of FIG. 4. As in Fig. 3, but at 0600 UTC 25...More specifically, the con- version ratio of the diabatic to baroclinic generation of eddy APE has been shown to be a useful diagnostic for

The Role of “Vortical” Hot Towers in the Formation of Tropical Cyclone Diana (1984).

NASA Astrophysics Data System (ADS)

Hendricks, Eric A.; Montgomery, Michael T.; Davis, Christopher A.

2004-06-01

A high-resolution (3-km horizontal grid spacing) near-cloud-resolving numerical simulation of the formation of Hurricane Diana (1984) is used to examine the contribution of deep convective processes to tropical cyclone formation. This study is focused on the 3-km horizontal grid spacing simulation because this simulation was previously found to furnish an accurate forecast of the later stages of the observed storm life cycle. The numerical simulation reveals the presence of vortical hot towers, or cores of deep cumulonimbus convection possessing strong vertical vorticity, that arise from buoyancy-induced stretching of local absolute vertical vorticity in a vorticity-rich prehurricane environment.At near-cloud-resolving scales, these vortical hot towers are the preferred mode of convection. They are demonstrated to be the most important influence to the formation of the tropical storm via a two-stage evolutionary process: (i) preconditioning of the local environment via diabatic production of multiple small-scale lower-tropospheric cyclonic potential vorticity (PV) anomalies, and (ii) multiple mergers and axisymmetrization of these low-level PV anomalies. The local warm-core formation and tangential momentum spinup are shown to be dominated by the organizational process of the diabatically generated PV anomalies; the former process being accomplished by the strong vertical vorticity in the hot tower cores, which effectively traps the latent heat from moist convection. In addition to the organizational process of the PV anomalies, the cyclogenesis is enhanced by the aggregate diabatic heating associated with the vortical hot towers, which produces a net influx of low-level mean angular momentum throughout the genesis.Simpler models are examined to elucidate the underlying dynamics of tropical cyclogenesis in this case study. Using the Sawyer Eliassen balanced vortex model to diagnose the macroscale evolution, the cyclogenesis of Diana is demonstrated to proceed in approximate gradient and hydrostatic balance at many instances, where local radial and vertical accelerations are small. Using a shallow water primitive equation model, a characteristic “moist” (diabatic) vortex merger in the cloud-resolving numerical simulation is captured in a large part by the barotropic model. Since a moist merger results in a stronger vortex and occurs twice as fast as a dry merger, it is inferred (consistent with related work) that a net low-level convergence can accelerate and intensify the merger process in the real atmosphere.Although the findings reported herein are based on a sole case study and thus cannot yet be generalized, it is believed the results are sufficiently interesting to warrant further idealized simulations of this nature.

The tropopause inversion layer in baroclinic life cycles experiments: the role of diabatic and mixing processes

NASA Astrophysics Data System (ADS)

Kunkel, D.; Hoor, P.; Wirth, V.

2015-08-01

Recent studies on the formation of a quasi-permanent layer of enhanced static stability above the thermal tropopause revealed the contributions of dynamical and radiative processes. Dry dynamics lead to the evolution of a tropopause inversion layer (TIL) which is, however, too weak compared to observations and thus diabatic contributions are required. In this study we aim to assess the importance of diabatic as well as mixing processes in the understanding of TIL formation at midlatitudes. The non-hydrostatic model COSMO is applied in an idealized mid-latitude channel configuration to simulate baroclinic life cycles. The effect of individual diabatic, i.e. related to humidity and radiation, and turbulent processes is studied first to estimate the additional contribution of these processes to dry dynamics. In a second step these processes are stepwise included in the model to increase the complexity and finally estimate the relative importance of each process. The results suggest that including turbulence leads to a weaker TIL than in a dry reference simulation. In contrast, the TIL evolves stronger when radiation is included but the temporal occurrence is still comparable to the reference. Using various cloud schemes in the model shows that latent heat release and consecutive increased vertical motions foster an earlier and stronger appearance of the TIL than in all other life cycles. Furthermore, updrafts moisten the upper troposphere and as such increase the radiative effect from water vapor. Particularly, this process becomes more relevant for maintaining the TIL during later stages of the life cycles. Increased convergence of the vertical wind induced by updrafts and by propagating and potentially dissipating inertia-gravity waves further contributes to the enhanced stability of the lower stratosphere. Furthermore, radiative feedback of ice clouds reaching up to the tropopause is identified to potentially further affect the strength of the TIL in the region of the cloud.

The tropopause inversion layer in baroclinic life-cycle experiments: the role of diabatic processes

NASA Astrophysics Data System (ADS)

Kunkel, D.; Hoor, P.; Wirth, V.

2016-01-01

Recent studies on the formation of a quasi-permanent layer of enhanced static stability above the thermal tropopause revealed the contributions of dynamical and radiative processes. Dry dynamics leads to the evolution of a tropopause inversion layer (TIL), which is, however, too weak compared to observations and thus diabatic contributions are required. In this study we aim to assess the importance of diabatic processes in the understanding of TIL formation at midlatitudes. The non-hydrostatic model COSMO (COnsortium for Small-scale MOdelling) is applied in an idealized midlatitude channel configuration to simulate baroclinic life cycles. The effect of individual diabatic processes related to humidity, radiation, and turbulence is studied first to estimate the contribution of each of these processes to the TIL formation in addition to dry dynamics. In a second step these processes are stepwise included in the model to increase the complexity and finally estimate the relative importance of each process. The results suggest that including turbulence leads to a weaker TIL than in a dry reference simulation. In contrast, the TIL evolves stronger when radiation is included but the temporal evolution is still comparable to the reference. Using various cloud schemes in the model shows that latent heat release and consecutive increased vertical motions foster an earlier and stronger appearance of the TIL than in all other life cycles. Furthermore, updrafts moisten the upper troposphere and as such increase the radiative effect from water vapor. Particularly, this process becomes more relevant for maintaining the TIL during later stages of the life cycles. Increased convergence of the vertical wind induced by updrafts and by propagating inertia-gravity waves, which potentially dissipate, further contributes to the enhanced stability of the lower stratosphere. Finally, radiative feedback of ice clouds reaching up to the tropopause is identified to potentially further affect the strength of the TIL in the region of the clouds.

Constructing polyatomic potential energy surfaces by interpolating diabatic Hamiltonian matrices with demonstration on green fluorescent protein chromophore

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

Park, Jae Woo; Rhee, Young Min, E-mail: ymrhee@postech.ac.kr; Department of Chemistry, Pohang University of Science and Technology

2014-04-28

Simulating molecular dynamics directly on quantum chemically obtained potential energy surfaces is generally time consuming. The cost becomes overwhelming especially when excited state dynamics is aimed with multiple electronic states. The interpolated potential has been suggested as a remedy for the cost issue in various simulation settings ranging from fast gas phase reactions of small molecules to relatively slow condensed phase dynamics with complex surrounding. Here, we present a scheme for interpolating multiple electronic surfaces of a relatively large molecule, with an intention of applying it to studying nonadiabatic behaviors. The scheme starts with adiabatic potential information and its diabaticmore » transformation, both of which can be readily obtained, in principle, with quantum chemical calculations. The adiabatic energies and their derivatives on each interpolation center are combined with the derivative coupling vectors to generate the corresponding diabatic Hamiltonian and its derivatives, and they are subsequently adopted in producing a globally defined diabatic Hamiltonian function. As a demonstration, we employ the scheme to build an interpolated Hamiltonian of a relatively large chromophore, para-hydroxybenzylidene imidazolinone, in reference to its all-atom analytical surface model. We show that the interpolation is indeed reliable enough to reproduce important features of the reference surface model, such as its adiabatic energies and derivative couplings. In addition, nonadiabatic surface hopping simulations with interpolation yield population transfer dynamics that is well in accord with the result generated with the reference analytic surface. With these, we conclude by suggesting that the interpolation of diabatic Hamiltonians will be applicable for studying nonadiabatic behaviors of sizeable molecules.« less

A simple quasi-diabatization scheme suitable for spectroscopic problems based on one-electron properties of interacting states

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

Cave, Robert J., E-mail: Robert-Cave@hmc.edu; Stanton, John F., E-mail: JFStanton@gmail.com

We present a simple quasi-diabatization scheme applicable to spectroscopic studies that can be applied using any wavefunction for which one-electron properties and transition properties can be calculated. The method is based on rotation of a pair (or set) of adiabatic states to minimize the difference between the given transition property at a reference geometry of high symmetry (where the quasi-diabatic states and adiabatic states coincide) and points of lower symmetry where quasi-diabatic quantities are desired. Compared to other quasi-diabatization techniques, the method requires no special coding, facilitates direct comparison between quasi-diabatic quantities calculated using different types of wavefunctions, and ismore » free of any selection of configurations in the definition of the quasi-diabatic states. On the other hand, the method appears to be sensitive to multi-state issues, unlike recent methods we have developed that use a configurational definition of quasi-diabatic states. Results are presented and compared with two other recently developed quasi-diabatization techniques.« less

Prediction of a thermodynamic wave train from the monsoon to the Arctic following extreme rainfall events

NASA Astrophysics Data System (ADS)

Krishnamurti, T. N.; Kumar, Vinay

2017-04-01

This study addresses numerical prediction of atmospheric wave trains that provide a monsoonal link to the Arctic ice melt. The monsoonal link is one of several ways that heat is conveyed to the Arctic region. This study follows a detailed observational study on thermodynamic wave trains that are initiated by extreme rain events of the northern summer south Asian monsoon. These wave trains carry large values of heat content anomalies, heat transports and convergence of flux of heat. These features seem to be important candidates for the rapid melt scenario. This present study addresses numerical simulation of the extreme rains, over India and Pakistan, and the generation of thermodynamic wave trains, simulations of large heat content anomalies, heat transports along pathways and heat flux convergences, potential vorticity and the diabatic generation of potential vorticity. We compare model based simulation of many features such as precipitation, divergence and the divergent wind with those evaluated from the reanalysis fields. We have also examined the snow and ice cover data sets during and after these events. This modeling study supports our recent observational findings on the monsoonal link to the rapid Arctic ice melt of the Canadian Arctic. This numerical modeling suggests ways to interpret some recent episodes of rapid ice melts that may require a well-coordinated field experiment among atmosphere, ocean, ice and snow cover scientists. Such a well-coordinated study would sharpen our understanding of this one component of the ice melt, i.e. the monsoonal link, which appears to be fairly robust.

Communication: Multiple-property-based diabatization for open-shell van der Waals molecules

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

Karman, Tijs; Avoird, Ad van der; Groenenboom, Gerrit C., E-mail: gerritg@theochem.ru.nl

2016-03-28

We derive a new multiple-property-based diabatization algorithm. The transformation between adiabatic and diabatic representations is determined by requiring a set of properties in both representations to be related by a similarity transformation. This set of properties is determined in the adiabatic representation by rigorous electronic structure calculations. In the diabatic representation, the same properties are determined using model diabatic states defined as products of undistorted monomer wave functions. This diabatic model is generally applicable to van der Waals molecules in arbitrary electronic states. Application to locating seams of conical intersections and collisional transfer of electronic excitation energy is demonstrated formore » O{sub 2} − O{sub 2} in low-lying excited states. Property-based diabatization for this test system included all components of the electric quadrupole tensor, orbital angular momentum, and spin-orbit coupling.« less

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

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

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

2016-03-21

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

Diabatic forcing and initialization with assimilation of cloud and rain water in a forecast model: Methodology

NASA Technical Reports Server (NTRS)

Raymond, William H.; Olson, William S.; Callan, Geary

1990-01-01

The focus of this part of the investigation is to find one or more general modeling techniques that will help reduce the time taken by numerical forecast models to initiate or spin-up precipitation processes and enhance storm intensity. If the conventional data base could explain the atmospheric mesoscale flow in detail, then much of our problem would be eliminated. But the data base is primarily synoptic scale, requiring that a solution must be sought either in nonconventional data, in methods to initialize mesoscale circulations, or in ways of retaining between forecasts the model generated mesoscale dynamics and precipitation fields. All three methods are investigated. The initialization and assimilation of explicit cloud and rainwater quantities computed from conservation equations in a mesoscale regional model are examined. The physical processes include condensation, evaporation, autoconversion, accretion, and the removal of rainwater by fallout. The question of how to initialize the explicit liquid water calculations in numerical models and how to retain information about precipitation processes during the 4-D assimilation cycle are important issues that are addressed. The explicit cloud calculations were purposely kept simple so that different initialization techniques can be easily and economically tested. Precipitation spin-up processes associated with three different types of weather phenomena are examined. Our findings show that diabatic initialization, or diabatic initialization in combination with a new diabatic forcing procedure, work effectively to enhance the spin-up of precipitation in a mesoscale numerical weather prediction forecast. Also, the retention of cloud and rain water during the analysis phase of the 4-D data assimilation procedure is shown to be valuable. Without detailed observations, the vertical placement of the diabatic heating remains a critical problem.

The effect of atmospheric diabatic heating on low-frequency oscillations

NASA Astrophysics Data System (ADS)

Yen, Ming-Cheng

A diagnostic scheme is devised to illustrate a chain relationship between diabatic heating and planetary-scale divergent and rotational circulations. The scheme consists of the velocity-potential maintenance equation, which relates diabatic heating and velocity potential, and the streamfunction budget equation, which depicts the streamfunction tendency caused by the imbalance between streamfunction tendencies induced by vorticity advection and source. The proposed scheme is employed to examine the effect of tropical diabatic heating on the annual variation of subtropical jet streams. It was found that annual variations of both tropical diabatic heating and planetary-scale divergent circulation exhibit an annual in-phase seesaw oscillation between the winter and summer hemispheres. The annual variation of subtropical jet streams is caused by the adjustment of atmospheric rotational flow through planetary-scale divergent circulation in response to the annual cycle of tropical diabatic heating.

Numerical prediction of the Mid-Atlantic states cyclone of 18-19 February 1979

NASA Technical Reports Server (NTRS)

Atlas, R.; Rosenberg, R.

1982-01-01

A series of forecast experiments was conducted to assess the accuracy of the GLAS model, and to determine the importance of large scale dynamical processes and diabatic heating to the cyclogenesis. The GLAS model correctly predicted intense coastal cyclogenesis and heavy precipitation. Repeated without surface heat and moisture fluxes, the model failed to predict any cyclone development. An extended range forecast, a forecast from the NMC analysis interpolated to the GLAS grid, and a forecast from the GLAS analysis with the surface moisture flux excluded predicted weak coastal low development. Diabatic heating resulting from oceanic fluxes significantly contributed to the generation of low level cyclonic vorticity and the intensification and slow rate of movement of an upper level ridge over the western Atlantic. As an upper level short wave trough approached this ridge, diabatic heating associated with the release of latent heat intensified, and the gradient of vorticity, vorticity advection and upper level divergence in advance of the trough were greatly increased, providing strong large scale forcing for the surface cyclogenesis.

Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion with 1,2-Dichloroethane

PubMed Central

Valero, Rosendo; Song, Lingchun; Gao, Jiali; Truhlar, Donald G.

2009-01-01

Diabatic models are widely employed for studying chemical reactivity in condensed phases and enzymes, but there has been little discussion of the pros and cons of various diabatic representations for this purpose. Here we discuss and contrast six different schemes for computing diabatic potentials for a charge rearrangement reaction. They include (i) the variational diabatic configurations (VDC) constructed by variationally optimizing individual valence bond structures and (ii) the consistent diabatic configurations (CDC) obtained by variationally optimizing the ground-state adiabatic energy, both in the nonorthogonal molecular orbital valence bond (MOVB) method, along with the orthogonalized (iii) VDC-MOVB and (iv) CDC-MOVB models. In addition, we consider (v) the fourfold way (based on diabatic molecular orbitals and configuration uniformity), and (vi) empirical valence bond (EVB) theory. To make the considerations concrete, we calculate diabatic electronic states and diabatic potential energies along the reaction path that connects the reactant and the product ion-molecule complexes of the gas-phase bimolecular nucleophilic substitution (SN2) reaction of 1,2-dichloethane (DCE) with acetate ion, which is a model reaction corresponding to the reaction catalyzed by haloalkane dehalogenase. We utilize ab initio block-localized molecular orbital theory to construct the MOVB diabatic states and ab initio multi-configuration quasidegenerate perturbation theory to construct the fourfold-way diabatic states; the latter are calculated at reaction path geometries obtained with the M06-2X density functional. The EVB diabatic states are computed with parameters taken from the literature. The MOVB and fourfold-way adiabatic and diabatic potential energy profiles along the reaction path are in qualitative but not quantitative agreement with each other. In order to validate that these wave-function-based diabatic states are qualitatively correct, we show that the reaction energy and barrier for the adiabatic ground state, obtained with these methods, agree reasonably well with the results of high-level calculations using the composite G3SX and G3SX(MP3) methods and the BMC-CCSD multi-coefficient correlation method. However, a comparison of the EVB gas-phase adiabatic ground-state reaction path with those obtained from MOVB and with the fourfold way reveals that the EVB reaction path geometries show a systematic shift towards the products region, and that the EVB lowest-energy path has a much lower barrier. The free energies of solvation and activation energy in water reported from dynamical calculations based on EVB also imply a low activation barrier in the gas phase. In addition, calculations of the free energy of solvation using the recently proposed SM8 continuum solvation model with CM4M partial atomic charges lead to an activation barrier in reasonable agreement with experiment only when the geometries and the gas-phase barrier are those obtained from electronic structure calculations, i.e., methods i–v. These comparisons show the danger of basing the diabatic states on molecular mechanics without the explicit calculation of electronic wave functions. Furthermore, comparison of schemes i–v with one another shows that significantly different quantitative results can be obtained by using different methods for extracting diabatic states from wave function calculations, and it is important for each user to justify the choice of diabatization method in the context of its intended use. PMID:20047005

On generalized Mulliken-Hush approach of electronic transfer: Inclusion of non-zero off-diagonal diabatic dipole moment

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

Kryachko, E.S.

1999-06-03

The electronic coupling between the initial and final diabatic states is the major factor that determines the rate of electron transfer. A general formula for the adiabatic-to-diabatic mixing angle in terms of the electronic dipole moments is derived within a two-state model. It expresses the electronic coupling determining the rate of electronic transfer in terms of the off-diagonal diabatic dipole moment.

Diabatic modification of potential vorticity in extratropical cyclones

NASA Astrophysics Data System (ADS)

Chagnon, J.

2012-12-01

Representation of diabatic processes and their impact on extratropical cyclones is a likely source of skill degradation in operational numerical weather prediction systems. This investigation examines the source, structure, and magnitude of diabatic potential vorticity (PV) anomalies generated by small-scale and parameterized processes in both mesoscale and global model simulations of extratropical cyclones in the North Atlantic. Simulations of several cold season extratropical storms have been performed using the Met Office Unified Model. Several cases simulated were drawn from the DIAbatic influences on Mesoscale structures in ExTratropical cyclones (DIAMET) observational campaign during which the National Environmental Research Council (NERC) Facility for Airborne Atmospheric Measurement (FAAM) BAE-146 aircraft was deployed. The influence of specific modelled processes was quantified using a set of tracers, each of which represents a history of the PV contributed by a specific segment of the model (e.g., boundary-layer scheme, cloud microphysics, convection scheme , radiation, etc.). This presentation will highlight several differences and similarities in high and low resolution simulations. For example, in high resolution simulations, tropopause folds are sharpened by a tripolar PV anomaly arising from the convection, boundary-layer, and microphysics schemes; this structure is not present in coarser global model simulations. However, a dipole of PV straddling the tropopause is diagnosed in both coarse- and fine-resolution simulations. The PV dipole, which is strongly influenced by long-wave radiative cooling, increases the gradient of PV near the tropopause and therefore modifies the characteristics Rossby wave propagation and moist baroclinic wave growth.

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

PubMed

Ndome, Hameth; Eisfeld, Wolfgang

2012-08-14

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

Kinematic and diabatic vertical velocity climatologies from a chemistry climate model

NASA Astrophysics Data System (ADS)

Marinke Hoppe, Charlotte; Ploeger, Felix; Konopka, Paul; Müller, Rolf

2016-05-01

The representation of vertical velocity in chemistry climate models is a key element for the representation of the large-scale Brewer-Dobson circulation in the stratosphere. Here, we diagnose and compare the kinematic and diabatic vertical velocities in the ECHAM/Modular Earth Submodel System (MESSy) Atmospheric Chemistry (EMAC) model. The calculation of kinematic vertical velocity is based on the continuity equation, whereas diabatic vertical velocity is computed using diabatic heating rates. Annual and monthly zonal mean climatologies of vertical velocity from a 10-year simulation are provided for both kinematic and diabatic vertical velocity representations. In general, both vertical velocity patterns show the main features of the stratospheric circulation, namely, upwelling at low latitudes and downwelling at high latitudes. The main difference in the vertical velocity pattern is a more uniform structure for diabatic and a noisier structure for kinematic vertical velocity. Diabatic vertical velocities show higher absolute values both in the upwelling branch in the inner tropics and in the downwelling regions in the polar vortices. Further, there is a latitudinal shift of the tropical upwelling branch in boreal summer between the two vertical velocity representations with the tropical upwelling region in the diabatic representation shifted southward compared to the kinematic case. Furthermore, we present mean age of air climatologies from two transport schemes in EMAC using these different vertical velocities and analyze the impact of residual circulation and mixing processes on the age of air. The age of air distributions show a hemispheric difference pattern in the stratosphere with younger air in the Southern Hemisphere and older air in the Northern Hemisphere using the transport scheme with diabatic vertical velocities. Further, the age of air climatology from the transport scheme using diabatic vertical velocities shows a younger mean age of air in the inner tropical upwelling branch and an older mean age in the extratropical tropopause region.

Counter-diabatic driving for Dirac dynamics

NASA Astrophysics Data System (ADS)

Fan, Qi-Zhen; Cheng, Xiao-Hang; Chen, Xi

2018-03-01

In this paper, we investigate the fast quantum control of Dirac equation dynamics by counter-diabatic driving, sharing the concept of shortcut to adiabaticity. We systematically calculate the counter-diabatic terms in different Dirac systems, like graphene and trapped ions. Specially, the fast and robust population inversion processes are achieved in Dirac system, taking into account the quantum simulation with trapped ions. In addition, the population transfer between two bands can be suppressed by counter-diabatic driving in graphene system, which might have potential applications in opt-electric devices.

An Analytic Solution for Surface Source Sigma Z Calculations.

DTIC Science & Technology

1981-01-01

diabatic influence function , dimensionless temperature gradient 20. continued. - urbulence as a function of stability for inversion conditions. The...diabatic influence function (f). The unstable u = u,(In(z/zo) - )/k (4) regime diabatic influence function as defined by Paulson (1970) is presented in

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

PubMed

Tamura, Hiroyuki

2016-11-23

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

Simulation of heat storages and associated heat budgets in the Pacific Ocean: 2. Interdecadal timescale

NASA Astrophysics Data System (ADS)

Auad, Guillermo; Miller, Arthur J.; White, Warren B.

1998-11-01

We use a primitive equation isopycnal model of the Pacific Ocean to simulate and diagnose the anomalous heat balance on interdecadal timescales associated with heat storage changes observed from 1970-1988 in the expendable bathythermograph (XBT) data set. Given the smallness of the interdecadal signals compared to the El Niño-Southern Oscillation (ENSO) signal, the agreement between model and observations is remarkably good. The total anomalous heat balance is made up of two parts, the diabatic part (from the model temperature equation) and the adiabatic part (from the model mass conservation equation) due to thermocline heave. We therefore describe our analysis of both the total and diabatic anomalous heat balances in four areas of the tropical and subtropical North Pacific Ocean in the upper 400 m. The interdecadal total (diabatic plus adiabatic) heat balance in the North Pacific Ocean is characterized by a complicated interplay of different physical processes, especially revealed in basin-scale averages of the heat budget components that have comparable amounts of variance. In smaller subregions, simpler balances hold. For example, in the western equatorial Pacific (area 1) the total heat content tendency term is nearly zero, so that a simple balance exists between surface heat flux, vertical heat transport, and horizontal mixing. In the western subtropical Pacific the total heat content tendency balances the three-dimensional divergence of the heat flux. We speculate that this complexity is indicative of multiple physical mechanisms involved in the generation of North Pacific interdecadal variability. The diabatic heat balance north of 24°N, a region of special interest to The World Ocean Circulation Experiment (WOCE), can be simplified to a balance between the tendency term, surface heat flux, and meridional advection, the last term dominated by anomalous advection of mean temperature gradients. For the western equatorial region the diabatic heat content tendency is nearly zero and the steady balance involves simply horizontal advection and the surface heat flux, which at these latitudes has a damping role in the model. An important finding of this study is the identification of two interdecadal timescales, roughly 10 and 20 years, both similar to those reported by other investigators in recent years. [Tourre et al., 1998; Latif and Barnett, 1994; Robertson, 1995; White et al, 1997; Gu and Philander, 1997; Jacobs et al., 1994]. The 20-year timescale is only present in diabatic heat budget components, while the 10-year timescale is present in both diabatic and adiabatic components. The 10-year timescale can also be seen in the surface heat flux time series, but it occurs in the ocean adiabatic components which demonstrates the importance of oceanic adjustment through Rossby wave dynamics on decadal timescales.

Understanding the Global Distribution of Monsoon Depressions

DTIC Science & Technology

2013-09-30

1.0 PVU interval) is shown for reference. Top left panel shows the Eulerian rate of change of PV, top right shows the diabatic PV tendency, bottom...left shows the horizontal advective tendency, and bottom right shows the sum of the diabatic and total advective tendencies. The vertical advective tendency is not plotted, but is of similar amplitude to the diabatic tendency.

Short-range precipitation forecasts using assimilation of simulated satellite water vapor profiles and column cloud liquid water amounts

NASA Technical Reports Server (NTRS)

Wu, Xiaohua; Diak, George R.; Hayden, Cristopher M.; Young, John A.

1995-01-01

These observing system simulation experiments investigate the assimilation of satellite-observed water vapor and cloud liquid water data in the initialization of a limited-area primitive equations model with the goal of improving short-range precipitation forecasts. The assimilation procedure presented includes two aspects: specification of an initial cloud liquid water vertical distribution and diabatic initialization. The satellite data is simulated for the next generation of polar-orbiting satellite instruments, the Advanced Microwave Sounding Unit (AMSU) and the High-Resolution Infrared Sounder (HIRS), which are scheduled to be launched on the NOAA-K satellite in the mid-1990s. Based on cloud-top height and total column cloud liquid water amounts simulated for satellite data a diagnostic method is used to specify an initial cloud water vertical distribution and to modify the initial moisture distribution in cloudy areas. Using a diabatic initialization procedure, the associated latent heating profiles are directly assimilated into the numerical model. The initial heating is estimated by time averaging the latent heat release from convective and large-scale condensation during the early forecast stage after insertion of satellite-observed temperature, water vapor, and cloud water formation. The assimilation of satellite-observed moisture and cloud water, together withy three-mode diabatic initialization, significantly alleviates the model precipitation spinup problem, especially in the first 3 h of the forecast. Experimental forecasts indicate that the impact of satellite-observed temperature and water vapor profiles and cloud water alone in the initialization procedure shortens the spinup time for precipitation rates by 1-2 h and for regeneration of the areal coverage by 3 h. The diabatic initialization further reduces the precipitation spinup time (compared to adiabatic initialization) by 1 h.

Quasi-biennial oscillations of ozone and diabatic circulation in the equatorial stratosphere

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

Hasebe, F.

1994-03-01

The quasi-biennial oscillation (QBO) in ozone in the equatorial stratosphere is obtained by analyzing the Stratospheric Aerosol and Gas Experiment (SAGE) data from 1984 to 1989. The phase of the ozone QBO in the lower stratosphere is found to precede the zonal wind QBO by several months as opposed to the theoretically expected in-phase relationship between the two. A mechanistic model is developed; to explore possible reasons for this disagreement. The model is capable of simulating the actual time evolution of the ozone QBO by introducing the observed zonal wind profile as input. The modeled results confirm the conventional viewmore » that the ozone QBO is generated by the vertical ozone advection that is driven to maintain the temperature structure against radiative damping. However, a series of experiments emphasizes the importance of the feedback of the ozone QBO to the diabatic heating through the absorption of solar radiation. Due to this effect, the phase of the ozone QBO shifts up to a quarter cycle ahead and approaches that of the temperature QBO. Because of this in-phase relationship, the feedback of the ozone QBO to the diabatic heating acts to compensate for the radiative damping of the temperature structure, thus reducing the magnitude of the induced diabatic circulation. Because the reduction of the magnitude of the vertical motion facilitates downward transport of easterly momentum by the mean flow, this feedback process can help to resolve the insufficiency of the easterly momentum in driving the dynamical QBO in GCMs. It should be emphasized that more sophisticated models that allow for full interaction between the chemical species and radiative and dynamical processes should be developed to improve the understanding of both dynamical and ozone QBOs. 48 refs., 13 figs., 2 tabs.« less

Quasi-biennial oscillations of ozone and diabatic circulation in the equatorial stratosphere

NASA Technical Reports Server (NTRS)

Hasebe, Fumio

1994-01-01

The quasi-biennial oscillation (QBO) in ozone in the equatorial stratosphere is obtained by analyzing the Stratospheric Aerosol and Gas Experiment (SAGE) data from 1984 to 1989. The phase of the ozone QBO in the lower stratosphere is found to precede the zonal wind QBO by several months as opposed to the theoretically expected in-phase relationship between the two. A mechanistic model is developed to explore possible reasons for this disagreement. The model is capable of simulating the actual time evolution of the ozone QBO by introducing the observed zonal wind profile as input. The modeled results confirm the conventional view that the ozone QBO is generated by the vertical ozone advection that is driven to maintain the temperature structure against radiative damping. However, a series of experiments emphasizes the importance of the feedback of the ozone QBO to the diabatic heating through the absorption of solar radiation. Due to this effect, the phase of the ozone QBO shifts up to a quarter cycle ahead and approaches that of the temperature QBO. Because of this inphase relationship, the feedback of the ozone QBO to the diabatic heating acts to compensate for the radiative damping of the temperature structure, thus reducing the magnitude of the induced diabatic circulation. Because the reduction of the magnitude of the vertical motion facilitates downward transport of easterly momentum by the mean flow, this feedback process can help to resolve the insufficiency of the easterly momentum in driving the dynamical QBO in general circulation models (GCMs). It should be emphasized that more sophisticated models that allow for full interaction between the chemical species and radiative and dynamical processes should be developed to improve our understanding of both dynamical and ozone QBOs.

Linking the historical and chemical definitions of diabatic states for charge and excitation energy transfer reactions in condensed phase.

PubMed

Pavanello, Michele; Neugebauer, Johannes

2011-10-07

Marcus theory of electron transfer (ET) and Förster theory of excitation energy transfer (EET) rely on the Condon approximation and the theoretical availability of initial and final states of ET and EET reactions, often called diabatic states. Recently [Subotnik et al., J. Chem. Phys. 130, 234102 (2009)], diabatic states for practical calculations of ET and EET reactions were defined in terms of their interactions with the surrounding environment. However, from a purely theoretical standpoint, the definition of diabatic states must arise from the minimization of the dynamic couplings between the trial diabatic states. In this work, we show that if the Condon approximation is valid, then a minimization of the derived dynamic couplings leads to corresponding diabatic states for ET reactions taking place in solution by diagonalization of the dipole moment matrix, which is equivalent to a Boys localization algorithm; while for EET reactions in solution, diabatic states are found through the Edmiston-Ruedenberg localization algorithm. In the derivation, we find interesting expressions for the environmental contribution to the dynamic coupling of the adiabatic states in condensed-phase processes. In one of the cases considered, we find that such a contribution is trivially evaluable as a scalar product of the transition dipole moment with a quantity directly derivable from the geometry arrangement of the nuclei in the molecular environment. Possibly, this has applications in the evaluation of dynamic couplings for large scale simulations. © 2011 American Institute of Physics

Extracting electron transfer coupling elements from constrained density functional theory

NASA Astrophysics Data System (ADS)

Wu, Qin; Van Voorhis, Troy

2006-10-01

Constrained density functional theory (DFT) is a useful tool for studying electron transfer (ET) reactions. It can straightforwardly construct the charge-localized diabatic states and give a direct measure of the inner-sphere reorganization energy. In this work, a method is presented for calculating the electronic coupling matrix element (Hab) based on constrained DFT. This method completely avoids the use of ground-state DFT energies because they are known to irrationally predict fractional electron transfer in many cases. Instead it makes use of the constrained DFT energies and the Kohn-Sham wave functions for the diabatic states in a careful way. Test calculations on the Zn2+ and the benzene-Cl atom systems show that the new prescription yields reasonable agreement with the standard generalized Mulliken-Hush method. We then proceed to produce the diabatic and adiabatic potential energy curves along the reaction pathway for intervalence ET in the tetrathiafulvalene-diquinone (Q-TTF-Q) anion. While the unconstrained DFT curve has no reaction barrier and gives Hab≈17kcal /mol, which qualitatively disagrees with experimental results, the Hab calculated from constrained DFT is about 3kcal /mol and the generated ground state has a barrier height of 1.70kcal/mol, successfully predicting (Q-TTF-Q)- to be a class II mixed-valence compound.

Diabatic processes and the evolution of two contrasting extratropical cyclones

NASA Astrophysics Data System (ADS)

Martinez-Alvarado, Oscar; Gray, Suzanne; Methven, John

2016-04-01

Two contrasting extratropical cyclones were observed over the United Kingdom during the summer 2012 field campaign of the DIAMET (DIAbatic influences on Mesoscale structures in ExtraTropical storms) project. The first cyclone, observed in July, was a shallow system typical of summer over west Europe while the second cyclone, observed in August, was a much deeper system which developed a potential vorticity (PV) tower. The evolution of these two cyclones was analysed and compared in terms of diabatic effects with respect to two aspects. The first aspect is the amount and distribution of heat produced during the development of each cyclone, measured by the cross-isentropic motion around the cyclone centre. The second aspect is the modification to the circulation around the cyclones' centres, measured by area-averaged isentropic vorticity. The contributions from individual diabatic processes, such as convection, cloud microphysics and radiation, to these two aspects is also considered. The cyclones were analysed via hindcast simulations with a research version of the Met Office Unified Model, enhanced with on-line tracers of diabatic changes of potential temperature and PV. A new methodology for the interpretation of these tracers was also implemented and used. The hindcast simulations were compared with the available dropsonde observations from the field campaign as well as operational analyses and radar rainfall rates. It is shown that, while boundary layer and turbulent mixing processes and cloud microphysics processes contributed to the development of both cyclones, the main differences between the cyclones in terms of diabatic effects could be attributed to differences in convective activity. It is also shown that the contribution from all these diabatic processes to changes in the circulation was modulated by the characteristics of advection around each cyclone in a highly nonlinear fashion. This research establishes a new framework for a systematic comparison of diabatic processes and their importance for the evolution of extratropical cyclones.

Improving Tropical Cyclone Intensity Forecasting with Theoretically-Based Statistical

DTIC Science & Technology

2013-01-03

solely by diabatic heating. The sense of the circulation is counterclockwise for the dashed lines and clockwise for the solid lines. The four panels...indicates the region of diabatic heating. Colored contours indicate  , the vertical pressure velocity, which is related to w by  = −gw, with...equation (GTE) and determine the associated tangential wind tendency for a variety of initial tangential wind profiles and annular rings of diabatic

The Effect of Atmospheric Diabatic Heating on Low-Frequency Oscillations.

NASA Astrophysics Data System (ADS)

Yen, Ming-Cheng

1990-01-01

A diagnostic scheme is devised to illustrate a chain relationship between diabatic heating and planetary -scale divergent and rotational circulations. The scheme consists of the velocity-potential (chi) maintenance equation, which relates diabatic heating and velocity potential, and the streamfunction (psi ) budget equation, which depicts the streamfunction tendency caused by the imbalance between streamfunction tendencies induced by vorticity advection and source. The proposed scheme is employed to examine the effect of tropical diabatic heating on the annual variation of subtropical jet streams. Furthermore, the chi -maintenance analysis is used to examine how the 30-60 day oscillation of planetary-scale divergent circulation is maintained; and the psi-budget analysis is performed to illustrate how the 30-60 day velocity potential (~{chi}) mode interacts with the upper-level monsoon flow to induce the 30-60 day oscillation of the tropical easterly jet. It was found that annual variations of both tropical diabatic heating and planetary-scale divergent circulation exhibit an annual in-phase seesaw oscillation between the winter and summer hemispheres. The annual variation of subtropical jet streams is caused by the adjustment of atmospheric rotational flow through planetary-scale divergent circulation in response to the annual cycle of tropical diabatic heating. The chi-maintenance equation is expressed as chi = chi _sp{rm Q}{.} - chi_{rm HA} , where chi_sp{rm Q}{.} and chi_ {rm HA} are the effects of vertical differential diabatic and adiabatic heating, respectively. The 30-60 day chi oscillation is shown to be primarily maintained by the differential diabatic heating effect, which can be inferred from the H _{rm VD} anomalies, the Laplician of the filtered chi_sp{rm Q}{.} anomalies. The resemblance of the H_{rm VD} and OLR anomalies in terms of the geographic distributions indicates that the differential diabatic heating effect maintaining the 30-60 day chi oscillation is attributable to the latent heat released by cumulus convection. The synoptic relationship among (~ {chi}, nabla~ {chi}) (200 mb), OLR and ~{psi} (200 mb) makes clear the synchronization of the 30-60 day oscillation of the tropical easterly jet and the Somali jet. The significant outcome of the psi-budget analysis demonstrates that the 30-60 day oscillation of the southern part of the tropical easterly jet is a response of the upper-level monsoon circulation to the eastward propagating ~{chi} mode.

The effect of physical parameterizations and initial data on the numerical prediction of the President's Day cyclone

NASA Technical Reports Server (NTRS)

Atlas, R.

1984-01-01

Results are presented from a series of forecast experiments which were conducted to assess the importance of large-scale dynamical processes, diabatic heating, and initial data to the prediction of the President's Day cyclone. The synoptic situation and NMC model forecasts for this case are summarized, and the analysis/forecast system and experiments are described. The GLAS Model forecast from the GLAS analysis at 0000 GMT 18 February is found to have correctly predicted intense coastal cyclogenesis and heavy precipitation. A forecast with surface heat and moisture fluxes eliminated failed to predict any cyclogenesis while a similar forecast with only the surface moisture flux excluded showed weak development. Diabatic heating resulting from oceanic fluxes significantly contributed to the generation of low-level cyclonic vorticity and the intensification and slow rate of movement of an upper level ridge over the western Atlantic.

Are Eyewall Replacement Cycles Governed Largely by Axisymmetric Balance Dynamics?

DTIC Science & Technology

2015-01-01

this viewpoint, the inward contraction of an eyewall is a mechanism driven by differential diabatic heating, and friction plays an un- important role...shows the azimuthally averaged kinematic and thermodynamical structure of the RAMS simulation, along with the corresponding averaged diabatic heating rate...structure of the storm, with the 360-K isotherm sloping upward from 9 to 13.5km between the center of the storm and 150-km radius. The mean diabatic heating

Surface hopping simulation of vibrational predissociation of methanol dimer

NASA Astrophysics Data System (ADS)

Jiang, Ruomu; Sibert, Edwin L.

2012-06-01

The mixed quantum-classical surface hopping method is applied to the vibrational predissociation of methanol dimer, and the results are compared to more exact quantum calculations. Utilizing the vibrational SCF basis, the predissociation problem is cast into a curve crossing problem between dissociative and quasibound surfaces with different vibrational character. The varied features of the dissociative surfaces, arising from the large amplitude OH torsion, generate rich predissociation dynamics. The fewest switches surface hopping algorithm of Tully [J. Chem. Phys. 93, 1061 (1990), 10.1063/1.459170] is applied to both diabatic and adiabatic representations. The comparison affords new insight into the criterion for selecting the suitable representation. The adiabatic method's difficulty with low energy trajectories is highlighted. In the normal crossing case, the diabatic calculations yield good results, albeit showing its limitation in situations where tunneling is important. The quadratic scaling of the rates on coupling strength is confirmed. An interesting resonance behavior is identified and is dealt with using a simple decoherence scheme. For low lying dissociative surfaces that do not cross the quasibound surface, the diabatic method tends to overestimate the predissociation rate whereas the adiabatic method is qualitatively correct. Analysis reveals the major culprits involve Rabi-like oscillation, treatment of classically forbidden hops, and overcoherence. Improvements of the surface hopping results are achieved by adopting a few changes to the original surface hopping algorithms.

Extracting electron transfer coupling elements from constrained density functional theory

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

Wu Qin; Van Voorhis, Troy

2006-10-28

Constrained density functional theory (DFT) is a useful tool for studying electron transfer (ET) reactions. It can straightforwardly construct the charge-localized diabatic states and give a direct measure of the inner-sphere reorganization energy. In this work, a method is presented for calculating the electronic coupling matrix element (H{sub ab}) based on constrained DFT. This method completely avoids the use of ground-state DFT energies because they are known to irrationally predict fractional electron transfer in many cases. Instead it makes use of the constrained DFT energies and the Kohn-Sham wave functions for the diabatic states in a careful way. Test calculationsmore » on the Zn{sub 2}{sup +} and the benzene-Cl atom systems show that the new prescription yields reasonable agreement with the standard generalized Mulliken-Hush method. We then proceed to produce the diabatic and adiabatic potential energy curves along the reaction pathway for intervalence ET in the tetrathiafulvalene-diquinone (Q-TTF-Q) anion. While the unconstrained DFT curve has no reaction barrier and gives H{sub ab}{approx_equal}17 kcal/mol, which qualitatively disagrees with experimental results, the H{sub ab} calculated from constrained DFT is about 3 kcal/mol and the generated ground state has a barrier height of 1.70 kcal/mol, successfully predicting (Q-TTF-Q){sup -} to be a class II mixed-valence compound.« less

Origin of the Energy Barrier to Chemical Reactions of O2 on Al(111): Evidence for Charge Transfer, Not Spin Selection

DTIC Science & Technology

2012-11-08

change of O2 spin, at the barrier [Fig. 3]; i.e., the corresponding diabatic surfaces cross. Far from the Al surface, the triplet state is...previous theoretical models, in particular nonadiabatic [17] or diabatic [16] approaches, which also find an energy barrier consistent with experiment...crossings of different diabatic O2 spin configuration sur- faces are accommodated by small spin fluctuations within the metal surface. For parallel

Leveraging the MJO for Predicting Envelopes of Tropical Wave and Synoptic Activity at Multi-Week Lead Times

DTIC Science & Technology

2013-09-30

GEWEX GASS MJO Diabatic Heating Experiment, 2) Intraseasonal Variability Hindcast Experiment (ISVHE) C. Conduct more comprehensive analysis on the...since her Ph.D. study. Key partners include M. Zhao (GFDL) and J. Ridout (NRL). Both Zhao and Ridout are contributors to the MJO multi-model diabatic ...a paper and submitted to the Journal of the Atmospheric Sciences (Guo et al. 2013). We have also begun acquiring model data from the MJO Diabatic

Predictability of the North Atlantic Oscillation on Intraseasonal Time Scales

DTIC Science & Technology

2013-09-30

skill when realistic MJO-related tropical diabatic heating is added to the models. (4) To diagnose the dynamical mechanisms by which the tropical...was added to each of the 50 simulations, has also been completed. Figure 1 shows the 50-member ensemble mean of the 500 hPa diabatic heating (averaged...contour interval of 2 oC/day. Separately, the added MJO diabatic heating is shown in black contours in the left panel with a contour interval of 0.5 oC

Constructing diabatic states from adiabatic states: Extending generalized Mulliken-Hush to multiple charge centers with Boys localization

NASA Astrophysics Data System (ADS)

Subotnik, Joseph E.; Yeganeh, Sina; Cave, Robert J.; Ratner, Mark A.

2008-12-01

This article shows that, although Boys localization is usually applied to single-electron orbitals, the Boys method itself can be applied to many electron molecular states. For the two-state charge-transfer problem, we show analytically that Boys localization yields the same charge-localized diabatic states as those found by generalized Mulliken-Hush theory. We suggest that for future work in electron transfer, where systems have more than two charge centers, one may benefit by using a variant of Boys localization to construct diabatic potential energy surfaces and extract electronic coupling matrix elements. We discuss two chemical examples of Boys localization and propose a generalization of the Boys algorithm for creating diabatic states with localized spin density that should be useful for Dexter triplet-triplet energy transfer.

Constructing diabatic states from adiabatic states: extending generalized Mulliken-Hush to multiple charge centers with boys localization.

PubMed

Subotnik, Joseph E; Yeganeh, Sina; Cave, Robert J; Ratner, Mark A

2008-12-28

This article shows that, although Boys localization is usually applied to single-electron orbitals, the Boys method itself can be applied to many electron molecular states. For the two-state charge-transfer problem, we show analytically that Boys localization yields the same charge-localized diabatic states as those found by generalized Mulliken-Hush theory. We suggest that for future work in electron transfer, where systems have more than two charge centers, one may benefit by using a variant of Boys localization to construct diabatic potential energy surfaces and extract electronic coupling matrix elements. We discuss two chemical examples of Boys localization and propose a generalization of the Boys algorithm for creating diabatic states with localized spin density that should be useful for Dexter triplet-triplet energy transfer.

The kinetic and available potential energy budget of a winter extratropical cyclone system

NASA Technical Reports Server (NTRS)

Smith, P. J.; Dare, P. M.

1986-01-01

The energy budget of an extratropical cyclone system which traversed North America and intensified through the period January 9-11, 1975 is presented. The objectives of the study are: (1) to document the complete energy budget of a significant winter cyclone event, and (2) to comment on the significance of latent heat release (LHR) in the cyclone's evolution. Results reveal an overall increase in both kinetic (K) and available potential energy (A). K increases are accounted for by boundary flux convergence of K, while A increases are due to generation by LHR and K to A conversion. In addition, the general A increase is accompanied by a 24 h oscillation that is explained largely by the flux quantity in the A budget equation and is correlated with a similar fluctuation in the K to A conversion. LHR does not appear to be critical in the development of this cyclone system. Rather, LHR acts to increase the intensity of the event. It is hypothesized that the direct influence that LHR had on the deepening cyclone's reduced mass was augmented by an indirect influence, in which pre-existing dry dynamical forcing was enhanced by diabatic heating, thus leading to accelerated cyclone development at a later time.

Optimal Diabatic Dynamics of Majoarana-based Topological Qubits

NASA Astrophysics Data System (ADS)

Seradjeh, Babak; Rahmani, Armin; Franz, Marcel

In topological quantum computing, unitary operations on qubits are performed by adiabatic braiding of non-Abelian quasiparticles such as Majorana zero modes and are protected from local environmental perturbations. This scheme requires slow operations. By using the Pontryagin's maximum principle, here we show the same quantum gates can be implemented in much shorter times through optimal diabatic pulses. While our fast diabatic gates no not enjoy topological protection, they provide significant practical advantages due to their optimal speed and remarkable robustness to calibration errors and noise. NSERC, CIfAR, NSF DMR- 1350663, BSF 2014345.

The Effect of Enhanced Diabatic Heating on Stratospheric Circulation. Degree awarded by Michigan University, 1997.

NASA Technical Reports Server (NTRS)

Kleb, Mary M.

1997-01-01

The objective of this research focuses on the stratospheric dynamical response to the increase in aerosol loading and subsequent enhanced diabatic heating resulting from the eruption of Mt. Pinatubo. The Langley research Center three dimensional general circulation model and modifications made to that model for this study are described (addition of hydrogen fluoride tracer and diabatic heating enhancement). Unperturbed hydrogen fluoride distribution is compared to the hydrogen fluoride distribution measured by HALOE. A comparison of control and perturbed model runs is presented.

Localized diabatization applied to excitons in molecular crystals

NASA Astrophysics Data System (ADS)

Jin, Zuxin; Subotnik, Joseph E.

2017-06-01

Traditional ab initio electronic structure calculations of periodic systems yield delocalized eigenstates that should be understood as adiabatic states. For example, excitons are bands of extended states which superimpose localized excitations on every lattice site. However, in general, in order to study the effects of nuclear motion on exciton transport, it is standard to work with a localized description of excitons, especially in a hopping regime; even in a band regime, a localized description can be helpful. To extract localized excitons from a band requires essentially a diabatization procedure. In this paper, three distinct methods are proposed for such localized diabatization: (i) a simple projection method, (ii) a more general Pipek-Mezey localization scheme, and (iii) a variant of Boys diabatization. Approaches (i) and (ii) require localized, single-particle Wannier orbitals, while approach (iii) has no such dependence. These methods should be very useful for studying energy transfer through solids with ab initio calculations.

Forecast model applications of retrieved three dimensional liquid water fields

NASA Technical Reports Server (NTRS)

Raymond, William H.; Olson, William S.

1990-01-01

Forecasts are made for tropical storm Emily using heating rates derived from the SSM/I physical retrievals described in chapters 2 and 3. Average values of the latent heating rates from the convective and stratiform cloud simulations, used in the physical retrieval, are obtained for individual 1.1 km thick vertical layers. Then, the layer-mean latent heating rates are regressed against the slant path-integrated liquid and ice precipitation water contents to determine the best fit two parameter regression coefficients for each layer. The regression formulae and retrieved precipitation water contents are utilized to infer the vertical distribution of heating rates for forecast model applications. In the forecast model, diabatic temperature contributions are calculated and used in a diabatic initialization, or in a diabatic initialization combined with a diabatic forcing procedure. Our forecasts show that the time needed to spin-up precipitation processes in tropical storm Emily is greatly accelerated through the application of the data.

Block-localized wavefunction (BLW) method at the density functional theory (DFT) level.

PubMed

Mo, Yirong; Song, Lingchun; Lin, Yuchun

2007-08-30

The block-localized wavefunction (BLW) approach is an ab initio valence bond (VB) method incorporating the efficiency of molecular orbital (MO) theory. It can generate the wavefunction for a resonance structure or diabatic state self-consistently by partitioning the overall electrons and primitive orbitals into several subgroups and expanding each block-localized molecular orbital in only one subspace. Although block-localized molecular orbitals in the same subspace are constrained to be orthogonal (a feature of MO theory), orbitals between different subspaces are generally nonorthogonal (a feature of VB theory). The BLW method is particularly useful in the quantification of the electron delocalization (resonance) effect within a molecule and the charge-transfer effect between molecules. In this paper, we extend the BLW method to the density functional theory (DFT) level and implement the BLW-DFT method to the quantum mechanical software GAMESS. Test applications to the pi conjugation in the planar allyl radical and ions with the basis sets of 6-31G(d), 6-31+G(d), 6-311+G(d,p), and cc-pVTZ show that the basis set dependency is insignificant. In addition, the BLW-DFT method can also be used to elucidate the nature of intermolecular interactions. Examples of pi-cation interactions and solute-solvent interactions will be presented and discussed. By expressing each diabatic state with one BLW, the BLW method can be further used to study chemical reactions and electron-transfer processes whose potential energy surfaces are typically described by two or more diabatic states.

Preliminary evaluation of diabatic heating distribution from FGGE level 3b analysis data

NASA Technical Reports Server (NTRS)

Kasahara, A.; Mizzi, A. P.

1985-01-01

A method is presented for calculating the global distribution of diabatic heating rate. Preliminary results of global heating rate evaluated from the European center for Medium Range Weather Forecasts Level IIIb analysis data is also presented.

Communication: Standard surface hopping predicts incorrect scaling for Marcus' golden-rule rate: The decoherence problem cannot be ignored

NASA Astrophysics Data System (ADS)

Landry, Brian R.; Subotnik, Joseph E.

2011-11-01

We evaluate the accuracy of Tully's surface hopping algorithm for the spin-boson model for the case of a small diabatic coupling parameter (V). We calculate the transition rates between diabatic surfaces, and we compare our results to the expected Marcus rates. We show that standard surface hopping yields an incorrect scaling with diabatic coupling (linear in V), which we demonstrate is due to an incorrect treatment of decoherence. By modifying standard surface hopping to include decoherence events, we recover the correct scaling (˜V2).

Boundary-layer diabatic processes, the virtual effect, and convective self-aggregation

NASA Astrophysics Data System (ADS)

Yang, D.

2017-12-01

The atmosphere can self-organize into long-lasting large-scale overturning circulations over an ocean surface with uniform temperature. This phenomenon is referred to as convective self-aggregation and has been argued to be important for tropical weather and climate systems. Here we use a 1D shallow water model and a 2D cloud-resolving model (CRM) to show that boundary-layer diabatic processes are essential for convective self-aggregation. We will show that boundary-layer radiative cooling, convective heating, and surface buoyancy flux help convection self-aggregate because they generate available potential energy (APE), which sustains the overturning circulation. We will also show that evaporative cooling in the boundary layer (cold pool) inhibits convective self-aggregation by reducing APE. Both the shallow water model and CRM results suggest that the enhanced virtual effect of water vapor can lead to convective self-aggregation, and this effect is mainly in the boundary layer. This study proposes new dynamical feedbacks for convective self-aggregation and complements current studies that focus on thermodynamic feedbacks.

Relationships between outgoing longwave radiation and diabatic heating in reanalyses

NASA Astrophysics Data System (ADS)

Zhang, Kai; Randel, William J.; Fu, Rong

2017-10-01

This study investigates relationships between daily variability in National Oceanographic and Atmospheric Administration (NOAA) outgoing longwave radiation (OLR), as a proxy for deep convection, and the global diabatic heat budget derived from reanalysis data sets. Results are evaluated based on data from ECMWF Reanalysis (ERA-Interim), Japanese 55-year Reanalysis (JRA-55) and Modern-Era Retrospective Analysis for Research and Applications (MERRA2). The diabatic heating is separated into components linked to `physics' (mainly latent heat fluxes), plus longwave (LW) and shortwave (SW) radiative tendencies. Transient variability in deep convection is highly correlated with diabatic heating throughout the troposphere and stratosphere. Correlation patterns and composite analyses show that enhanced deep convection (lower OLR) is linked to amplified heating in the tropical troposphere and in the mid-latitude storm tracks, tied to latent heat release. Enhanced convection is also linked to radiative cooling in the lower stratosphere, due to weaker upwelling LW from lower altitudes. Enhanced transient deep convection increases LW and decreases SW radiation in the lower troposphere, with opposite effects in the mid to upper troposphere. The compensating effects in LW and SW radiation are largely linked to variations in cloud fraction and water content (vapor, liquid and ice). These radiative balances in reanalyses are in agreement with idealized calculations using a column radiative transfer model. The overall relationships between OLR and diabatic heating are robust among the different reanalyses, although there are differences in radiative tendencies in the tropics due to large differences of cloud water and ice content among the reanalyses. These calculations provide a simple statistical method to quantify variations in diabatic heating linked to transient deep convection in the climate system.

Physics Parameterization for Seasonal Prediction

DTIC Science & Technology

2013-09-30

particularly the Madden Julian Oscillation (MJO). We are continuing our participation in the project “Vertical Structure and Diabatic Processes of...Results are shown for: a) TRMM rainfall, b) NAVGEM 20-year run submitted for the YOTC/GEWEX project “Vertical Structure and Diabatic Processes of the MJO

Localized diabatization applied to excitons in molecular crystals

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

Jin, Zuxin; Subotnik, Joseph E.

Traditional ab initio electronic structure calculations of periodic systems yield delocalized eigenstates that should be understood as adiabatic states. For example, excitons are bands of extended states which superimpose localized excitations on every lattice site. However, in general, in order to study the effects of nuclear motion on exciton transport, it is standard to work with a localized description of excitons, especially in a hopping regime; even in a band regime, a localized description can be helpful. To extract localized excitons from a band requires essentially a diabatization procedure. In this paper, three distinct methods are proposed for such localizedmore » diabatization: (i) a simple projection method, (ii) a more general Pipek-Mezey localization scheme, and (iii) a variant of Boys diabatization. Approaches (i) and (ii) require localized, single-particle Wannier orbitals, while approach (iii) has no such dependence. Lastly, these methods should be very useful for studying energy transfer through solids with ab initio calculations.« less

Localized diabatization applied to excitons in molecular crystals

DOE PAGES

Jin, Zuxin; Subotnik, Joseph E.

2017-06-28

Traditional ab initio electronic structure calculations of periodic systems yield delocalized eigenstates that should be understood as adiabatic states. For example, excitons are bands of extended states which superimpose localized excitations on every lattice site. However, in general, in order to study the effects of nuclear motion on exciton transport, it is standard to work with a localized description of excitons, especially in a hopping regime; even in a band regime, a localized description can be helpful. To extract localized excitons from a band requires essentially a diabatization procedure. In this paper, three distinct methods are proposed for such localizedmore » diabatization: (i) a simple projection method, (ii) a more general Pipek-Mezey localization scheme, and (iii) a variant of Boys diabatization. Approaches (i) and (ii) require localized, single-particle Wannier orbitals, while approach (iii) has no such dependence. Lastly, these methods should be very useful for studying energy transfer through solids with ab initio calculations.« less

Impact of diabatic processes on the tropopause inversion layer formation in baroclinic life cycles

NASA Astrophysics Data System (ADS)

Kunkel, Daniel; Hoor, Peter; Wirth, Volkmar

2015-04-01

Observations of temperature profiles in the extratropical upper troposphere/lower stratosphere (UTLS) show the presence of an inversion layer just above the thermal tropopause, i.e., the tropopause inversion layer (TIL). In recent studies both diabatic and adiabatic processes have been identified to contribute to the formation of this layer. In particular, adiabatic simulations indicate a TIL formation without the explicit simulation of diabatic, i.e. radiative or humidity related, processes after wave breaking during baroclinic life cycles. One goal of this study is to assess the additional contribution of diabatic processes to the formation and strength of the TIL in such life cycles. Moreover, since irreversible stratosphere-troposphere exchange (STE) is another inherent feature of baroclinic life cycles and a consequence of diabatic processes, we study whether there is a relationship between STE and TIL. We use the non-hydrostatic model COSMO in an idealized mid-latitude channel configuration to simulate baroclinic life cycles. In a first step contributions of individual diabatic processes from turbulence, radiation, and cloud microphysics to the formation of the TIL are analyzed. These results are compared to those from adiabatic simulations of baroclinic life cycles in which the TIL forms during the life cycle with the limitation of being less sharp than in observations. In a second step the combined effects of several diabatic processes are studied to further include interactions between these processes as well as to advance towards a more realistic model setup. The results suggest a much more vigorous development of the TIL due to microphysics and the release of latent heat. Moreover, radiative effects can foster an increase in static stability above the thermal tropopause when large gradients of either water vapor or cloud ice are present at the level of the tropopause. By additionally adding sub-grid scale turbulence, a co-location of high static stability and increased turbulent kinetic energy is found in the vicinity of cirrus clouds at the tropopause level. The potential relation between STE and high static stability is further discussed based on results from trajectory calculations and the distribution of passive tracers of tropospheric and stratospheric origin.

Analysis of the Characteristics of Inertia-Gravity Waves during an Orographic Precipitation Event

NASA Astrophysics Data System (ADS)

Liu, Lu; Ran, Lingkun; Gao, Shouting

2018-05-01

A numerical experiment was performed using the Weather Research and Forecasting (WRF) model to analyze the generation and propagation of inertia-gravity waves during an orographic rainstorm that occurred in the Sichuan area on 17 August 2014. To examine the spatial and temporal structures of the inertia-gravity waves and identify the wave types, three wavenumber-frequency spectral analysis methods (Fourier analysis, cross-spectral analysis, and wavelet cross-spectrum analysis) were applied. During the storm, inertia-gravity waves appeared at heights of 10-14 km, with periods of 80-100 min and wavelengths of 40-50 km. These waves were generated over a mountain and propagated eastward at an average speed of 15-20 m s-1. Meanwhile, comparison between the reconstructed inertia-gravity waves and accumulated precipitation showed there was a mutual promotion process between them. The Richardson number and Scorer parameter were used to demonstrate that the eastward-moving inertia-gravity waves were trapped in an effective atmospheric ducting zone with favorable reflector and critical level conditions, which were the primary causes of the long lives of the waves. Finally, numerical experiments to test the sensitivity to terrain and diabatic heating were conducted, and the results suggested a cooperative effect of terrain and diabatic heating contributed to the propagation and enhancement of the waves.

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

NASA Astrophysics Data System (ADS)

Guo, Xinwei; Qu, Zexing; Gao, Jiali

2018-01-01

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

Excitonic couplings between molecular crystal pairs by a multistate approximation

NASA Astrophysics Data System (ADS)

Aragó, Juan; Troisi, Alessandro

2015-04-01

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

The Influence of Atmosphere-Ocean Interaction on MJO Development and Propagation

DTIC Science & Technology

2013-09-30

MJO initiation. Figure 3. Time-height cross section of COAMPS grid 3 domain-averaged (a) diabatic heating, (b) perturbation mixing ratio...moist phase. The diurnal variability of 7 precipitation and diabatic heating that can be seen in Figs. 2 and 3 is not observed in the simulation with

A general ansatz for constructing quasi-diabatic states in electronically excited aggregated systems

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

Liu, Wenlan; Köhn, Andreas; InnovationLab GmbH, Speyerer St. 4, D-69115 Heidelberg

2015-08-28

We present a general method for analyzing the character of singly excited states in terms of charge transfer (CT) and locally excited (LE) configurations. The analysis is formulated for configuration interaction singles (CIS) singly excited wave functions of aggregate systems. It also approximately works for the second-order approximate coupled cluster singles and doubles and the second-order algebraic-diagrammatic construction methods [CC2 and ADC(2)]. The analysis method not only generates a weight of each character for an excited state, but also allows to define the related quasi-diabatic states and corresponding coupling matrix elements. In the character analysis approach, we divide the targetmore » system into domains and use a modified Pipek-Mezey algorithm to localize the canonical MOs on each domain, respectively. The CIS wavefunction is then transformed into the localized basis, which allows us to partition the wavefunction into LE configurations within domains and CT configuration between pairs of different domains. Quasi-diabatic states are then obtained by mixing excited states subject to the condition of maximizing the weight of one single LE or CT configuration (localization in configuration space). Different aims of such a procedure are discussed, either the construction of pure LE and CT states for analysis purposes (by including a large number of excited states) or the construction of effective models for dynamics calculations (by including a restricted number of excited states). Applications are given to LE/CT mixing in π-stacked systems, charge-recombination matrix elements in a hetero-dimer, and excitonic couplings in multi-chromophoric systems.« less

Minimizing losses by variational counter-diabatic driving

NASA Astrophysics Data System (ADS)

Sels, Dries; Polkovnikov, Anatoli

Despite the time-reversal symmetry of the microscopic dynamics of isolated systems, losses are ubiquitous in any process that tries to manipulate them. Whether it's the heat produced in a car engine or the decoherence of a qubit, all losses arise from our lack of control on the microscopic degrees of freedom of the system. Counter-diabatic driving protocols were proposed as a means to do fast changes in the Hamiltonian without exciting transitions. Such driving in principle allows one to realize arbitrarily fast annealing protocols or implement fast dissipationless driving, circumventing standard adiabatic limitations requiring infinitesimally slow rates. These ideas were tested and used both experimentally and theoretically in small systems, but in larger chaotic systems it is known that exact counter-diabatic protocols do not exist. Here we will present a simple variational approach allowing one to find best physical counter-diabatic protocols. We will show that, while they do not get rid of all transitions, the variational protocols are able to significantly reduce the induced fluctuations in the system. D.S. acknowledges support by the FWO.

Ultrafast Electronic Relaxation through a Conical Intersection: Nonadiabatic Dynamics Disentangled through an Oscillator Strength-Based Diabatization Framework

DOE PAGES

Medders, Gregory R.; Alguire, Ethan C.; Jain, Amber; ...

2017-01-18

Here, we employ surface hopping trajectories to model the short-time dynamics of gas-phase and partially solvated 4-(N,N-dimethylamino)benzonitrile (DMABN), a dual fluorescent molecule that is known to undergo a nonadiabatic transition through a conical intersection. To compare theory vs time-resolved fluorescence measurements, we calculate the mixed quantum–classical density matrix and the ensemble averaged transition dipole moment. We introduce a diabatization scheme based on the oscillator strength to convert the TDDFT adiabatic states into diabatic states of L a and L b character. Somewhat surprisingly, we find that the rate of relaxation reported by emission to the ground state is almost 50%more » slower than the adiabatic population relaxation. Although our calculated adiabatic rates are largely consistent with previous theoretical calculations and no obvious effects of decoherence are seen, the diabatization procedure introduced here enables an explicit picture of dynamics in the branching plane, raising tantalizing questions about geometric phase effects in systems with dozens of atoms.« less

The low-lying electronic states of pentacene and their roles in singlet fission.

PubMed

Zeng, Tao; Hoffmann, Roald; Ananth, Nandini

2014-04-16

We present a detailed study of pentacene monomer and dimer that serves to reconcile extant views of its singlet fission. We obtain the correct ordering of singlet excited-state energy levels in a pentacene molecule (E (S1) < E (D)) from multireference calculations with an appropriate active orbital space and dynamical correlation being incorporated. In order to understand the mechanism of singlet fission in pentacene, we use a well-developed diabatization scheme to characterize the six low-lying singlet states of a pentacene dimer that approximates the unit cell structure of crystalline pentacene. The local, single-excitonic diabats are not directly coupled with the important multiexcitonic state but rather mix through their mutual couplings with one of the charge-transfer configurations. We analyze the mixing of diabats as a function of monomer separation and pentacene rotation. By defining an oscillator strength measure of the coherent population of the multiexcitonic diabat, essential to singlet fission, we find this population can, in principle, be increased by small compression along a specific crystal direction.

Issues in Establishing Causes of the 1988 Drought over North America.

NASA Astrophysics Data System (ADS)

Trenberth, Kevin E.; Branstator, Grant W.

1992-02-01

Progress toward understanding the causes of and physical mechanisms involved in the 1988 North American drought is reported. An earlier study demonstrated that major sea surface temperature (SST) anomalies in the tropical Pacific Ocean, in association with the 1988 La Niña, may have disrupted atmospheric heating patterns by changing the location and intensity of the intertropical convergence zone and that such heating anomalies could have initiated the circulation anomalies across North America responsible for the drought. A key issue of when the drought circulation anomalies developed and their relation to changes in tropical Pacific SSTs is examined. Although unusually dry soil moisture and heat waves persisted into August, the anomalous atmospheric conditions that brought on the drought occurred in April, May, and June of 1988. The evolution of the Pacific SSTs and tropical convection, as revealed by outgoing longwave radiation, is shown to be consistent with the development of the conditions favorable for initiating the drought circulation pattern in April through June of 1988. On the equator at 110°W, SST anomalies exceeded 2.75°C in only April, May, and June and were largest (4.1°C) in May 1988. The issues of how the 1988 La Niña differed from those in the past and the importance of the whole SST field in determining the anomalous diabatic heating are also discussed. Diagnostic calculations of atmospheric diabatic heating confirm that atmospheric heating anomalies existed in the tropical Pacific in association with the major SST anomalies during this time. The link between the anomalous heating and the tropical SSTs supports the view that influences external to the atmosphere were important and that the drought was not generated solely by mechanisms internal to the atmosphere. The distribution of diagnosed heating anomalies over North America, together with a planetary wave model response to idealized forcing, is described to clarify the possible role of soil moisture anomalies in perpetuating the drought. It is argued that feedback-caused soil moisture anomalies may have been secondary sources for the drought circulation but could not have been the primary instigator. For the most part, other diagnosed heating anomalies during the drought are found to have little influence on the North American region. Criteria to help judge the ability of general circulation models to simulate the drought are discussed.

Local atmospheric response to warm mesoscale ocean eddies in the Kuroshio-Oyashio Confluence region.

PubMed

Sugimoto, Shusaku; Aono, Kenji; Fukui, Shin

2017-09-19

In the extratropical regions, surface winds enhance upward heat release from the ocean to atmosphere, resulting in cold surface ocean: surface ocean temperature is negatively correlated with upward heat flux. However, in the western boundary currents and eddy-rich regions, the warmer surface waters compared to surrounding waters enhance upward heat release-a positive correlation between upward heat release and surface ocean temperature, implying that the ocean drives the atmosphere. The atmospheric response to warm mesoscale ocean eddies with a horizontal extent of a few hundred kilometers remains unclear because of a lack of observations. By conducting regional atmospheric model experiments, we show that, in the Kuroshio-Oyashio Confluence region, wintertime warm eddies heat the marine atmospheric boundary layer (MABL), and accelerate westerly winds in the near-surface atmosphere via the vertical mixing effect, leading to wind convergence around the eastern edge of eddies. The warm-eddy-induced convergence forms local ascending motion where convective precipitation is enhanced, providing diabatic heating to the atmosphere above MABL. Our results indicate that warm eddies affect not only near-surface atmosphere but also free atmosphere, and possibly synoptic atmospheric variability. A detailed understanding of warm eddy-atmosphere interaction is necessary to improve in weather and climate projections.

Nonadiabatic Coupling

NASA Astrophysics Data System (ADS)

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.

Diabat Interpolation for Polymorph Free-Energy Differences.

PubMed

Kamat, Kartik; Peters, Baron

2017-02-02

Existing methods to compute free-energy differences between polymorphs use harmonic approximations, advanced non-Boltzmann bias sampling techniques, and/or multistage free-energy perturbations. This work demonstrates how Bennett's diabat interpolation method ( J. Comput. Phys. 1976, 22, 245 ) can be combined with energy gaps from lattice-switch Monte Carlo techniques ( Phys. Rev. E 2000, 61, 906 ) to swiftly estimate polymorph free-energy differences. The new method requires only two unbiased molecular dynamics simulations, one for each polymorph. To illustrate the new method, we compute the free-energy difference between face-centered cubic and body-centered cubic polymorphs for a Gaussian core solid. We discuss the justification for parabolic models of the free-energy diabats and similarities to methods that have been used in studies of electron transfer.

Predicting Accurate Electronic Excitation Transfer Rates via Marcus Theory with Boys or Edmiston-Ruedenberg Localized Diabatization †

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

Subotnik, Joseph E.; Vura-Weis, Josh; Sodt, Alex J.

We model the triplet-triplet energy-transfer experiments from the Closs group [Closs, G. L.; et al. J. Am. Chem. Soc. 1988, 110, 2652.] using a combination of Marcus theory and either Boys or Edmiston-Ruedenberg localized diabatization, and we show that relative and absolute rates of electronic excitation transfer may be computed successfully. For the case where both the donor and acceptor occupy equatorial positions on a rigid cyclohexane bridge, we find βcalc = 2.8 per C-C bond, compared with the experimental value βexp = 2.6. This work highlights the power of using localized diabatization methods as a tool for modeling nonequilibriummore » processes.« less

Predicting Accurate Electronic Excitation Transfer Rates via Marcus Theory with Boys or Edmiston-Ruedenberg Localized Diabatization

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

Subotnik, Joseph E.; Vura-Weis, Josh; Sodt, Alex J.

We model the triplet-triplet energy-transfer experiments from the Closs group [Closs, G. L.; et al. J. Am. Chem. Soc. 1988, 110, 2652.] using a combination of Marcus theory and either Boys or Edmiston-Ruedenberg localized diabatization, and we show that relative and absolute rates of electronic excitation transfer may be computed successfully. For the case where both the donor and acceptor occupy equatorial positions on a rigid cyclohexane bridge, we find β calc = 2.8 per C-C bond, compared with the experimental value β exp = 2.6. This work highlights the power of using localized diabatization methods as a tool formore » modeling nonequilibrium processes.« less

Formation and Development of Diabatic Rossby Vortices in a 10-Year Climatology

DTIC Science & Technology

2012-06-01

subsequent low-level PV generation. 4. The “Perfect Storms ” Cordeira and Bosart (2011; hereafter CB11) noted there were two intense extratropical ...northeast. While more DRVs form during the warm season, a larger fraction of storms that explosively deepen occur during the cold season. Composite...preferentially over warm ocean currents. All DRVs track to the east northeast. While more DRVs form during the warm season, a larger fraction of storms that

A Comparison of the Age-Spectra from Data Assimilation Models

NASA Technical Reports Server (NTRS)

Schoeberl, Mark R.; Douglass, Anne R.; Zhu, Zheng-Xin; Pawson, Steven; Einaudi, Franco (Technical Monitor)

2002-01-01

We use kinematic and diabatic back trajectory calculations, driven by winds from a general circulation model (GCM) and two different data assimilation systems (DAS), to compute the age spectrum at three latitudes in the lower stratosphere. The age-spectra are compared to chemical transport model (CTM) calculations, and the mean ages from all of these studies are compared to observations. The age spectra computed using the GCM winds show a reasonably well-isolated tropics in good agreement with observations; however, the age spectra determined from the DAS differ from the GCM spectra. For the diabatic trajectory calculations, the age spectrum is too broad as a result of too much exchange between the tropics and mid-latitudes. The age spectrum determined using the kinematic trajectory calculation is less broad and lacks an age offset; both of these features are due to excessive vertical dispersion of parcels. The tropical and mid-latitude mean age difference between the diabatically and kinematically determined age-spectra is about one year, the former being older. The CTM calculation of the age spectrum using the DAS winds shows the same dispersive characteristics of the kinematic trajectory calculation. These results suggest that the current DAS products will not give realistic trace gas distributions for long integrations; they also help explain why the mean ages determined in a number of previous DAS driven CTM's are too young compared with observations. Finally, we note trajectory-generated age spectra show significant age anomalies correlated with the seasonal cycles, and these anomalies can be linked to year-to-year variations in the tropical heating rate. These anomalies are suppressed in the CTM spectra suggesting that the CTM transport is too diffusive.

A unified diabatic description for electron transfer reactions, isomerization reactions, proton transfer reactions, and aromaticity.

PubMed

Reimers, Jeffrey R; McKemmish, Laura K; McKenzie, Ross H; Hush, Noel S

2015-10-14

While diabatic approaches are ubiquitous for the understanding of electron-transfer reactions and have been mooted as being of general relevance, alternate applications have not been able to unify the same wide range of observed spectroscopic and kinetic properties. The cause of this is identified as the fundamentally different orbital configurations involved: charge-transfer phenomena involve typically either 1 or 3 electrons in two orbitals whereas most reactions are typically closed shell. As a result, two vibrationally coupled electronic states depict charge-transfer scenarios whereas three coupled states arise for closed-shell reactions of non-degenerate molecules and seven states for the reactions implicated in the aromaticity of benzene. Previous diabatic treatments of closed-shell processes have considered only two arbitrarily chosen states as being critical, mapping these states to those for electron transfer. We show that such effective two-state diabatic models are feasible but involve renormalized electronic coupling and vibrational coupling parameters, with this renormalization being property dependent. With this caveat, diabatic models are shown to provide excellent descriptions of the spectroscopy and kinetics of the ammonia inversion reaction, proton transfer in N2H7(+), and aromaticity in benzene. This allows for the development of a single simple theory that can semi-quantitatively describe all of these chemical phenomena, as well as of course electron-transfer reactions. It forms a basis for understanding many technologically relevant aspects of chemical reactions, condensed-matter physics, chemical quantum entanglement, nanotechnology, and natural or artificial solar energy capture and conversion.

Observed large-scale structures and diabatic heating and drying profiles during TWP-ICE

DOE PAGES

Xie, Shaocheng; Hume, Timothy; Jakob, Christian; ...

2010-01-01

This study documents the characteristics of the large-scale structures and diabatic heating and drying profiles observed during the Tropical Warm Pool–International Cloud Experiment (TWP-ICE), which was conducted in January–February 2006 in Darwin during the northern Australian monsoon season. The examined profiles exhibit significant variations between four distinct synoptic regimes that were observed during the experiment. The active monsoon period is characterized by strong upward motion and large advective cooling and moistening throughout the entire troposphere, while the suppressed and clear periods are dominated by moderate midlevel subsidence and significant low- to midlevel drying through horizontal advection. The midlevel subsidence andmore » horizontal dry advection are largely responsible for the dry midtroposphere observed during the suppressed period and limit the growth of clouds to low levels. During the break period, upward motion and advective cooling and moistening located primarily at midlevels dominate together with weak advective warming and drying (mainly from horizontal advection) at low levels. The variations of the diabatic heating and drying profiles with the different regimes are closely associated with differences in the large-scale structures, cloud types, and rainfall rates between the regimes. Strong diabatic heating and drying are seen throughout the troposphere during the active monsoon period while they are moderate and only occur above 700 hPa during the break period. The diabatic heating and drying tend to have their maxima at low levels during the suppressed periods. Furthermore, the diurnal variations of these structures between monsoon systems, continental/coastal, and tropical inland-initiated convective systems are also examined.« less

Vibrational relaxation and internal conversion in the overlapped optically-allowed 1Bu+ and optically-forbidden 1Bu- or 3Ag- vibronic levels of carotenoids: Effects of diabatic mixing as determined by Kerr-gate fluorescence spectroscopy

NASA Astrophysics Data System (ADS)

Kakitani, Yoshinori; Miki, Takeshi; Koyama, Yasushi; Nagae, Hiroyoshi; Nakamura, Ryosuke; Kanematsu, Yasuo

2009-07-01

The time constants of the vibrational relaxation, υ = 2 → υ = 1 and υ = 1 → υ = 0, in the 1Bu+ manifold and those of internal conversion from the 1Bu+(0) level, which is isoenergetic (so-called 'diabatic') with the 1Bu- vibronic levels in neurosporene and spheroidene and with the 3Ag- vibronic levels in lycopene and anhydrorhodovibrin, were determined by Kerr-gate fluorescence spectroscopy. The time constants of the vibrational relaxation were in the ˜1:2 ratio, and those of internal conversion agreed with the lifetimes of the diabatic counterparts, i.e., the 1Bu- and 3Ag- electronic states, respectively.

A comparative study of methods for describing non-adiabatic coupling: diabatic representation of the 1Sigma +/1Pi HOH and HHO conical intersections

NASA Astrophysics Data System (ADS)

Dobbyn, Abigail J.; Knowles, Peter J.

A number of established techniques for obtaining diabatic electronic states in small molecules are critically compared for the example of the X and B states in the water molecule, which contribute to the two lowest-energy conical intersections. Integration of the coupling matrix elements and analysis of configuration mixing coefficients both produce reliable diabatic states globally. Methods relying on diagonalization of dipole moment and angular momentum operators are shown to fail in large regions of coordinate space. However, the use of transition angular momentum matrix elements involving the A state, which is degenerate with B at the conical intersections, is successful globally, provided that an appropriate choice of coordinates is made. Long range damping of non-adiabatic coupling to give correct asymptotic mixing angles also is investigated.

Laboratory simulations show diabatic heating drives cumulus-cloud evolution and entrainment

PubMed Central

Narasimha, Roddam; Diwan, Sourabh Suhas; Duvvuri, Subrahmanyam; Sreenivas, K. R.; Bhat, G. S.

2011-01-01

Clouds are the largest source of uncertainty in climate science, and remain a weak link in modeling tropical circulation. A major challenge is to establish connections between particulate microphysics and macroscale turbulent dynamics in cumulus clouds. Here we address the issue from the latter standpoint. First we show how to create bench-scale flows that reproduce a variety of cumulus-cloud forms (including two genera and three species), and track complete cloud life cycles—e.g., from a “cauliflower” congestus to a dissipating fractus. The flow model used is a transient plume with volumetric diabatic heating scaled dynamically to simulate latent-heat release from phase changes in clouds. Laser-based diagnostics of steady plumes reveal Riehl–Malkus type protected cores. They also show that, unlike the constancy implied by early self-similar plume models, the diabatic heating raises the Taylor entrainment coefficient just above cloud base, depressing it at higher levels. This behavior is consistent with cloud-dilution rates found in recent numerical simulations of steady deep convection, and with aircraft-based observations of homogeneous mixing in clouds. In-cloud diabatic heating thus emerges as the key driver in cloud development, and could well provide a major link between microphysics and cloud-scale dynamics. PMID:21918112

The link between Tibetan Plateau monsoon and Indian summer precipitation: a linear diagnostic perspective

NASA Astrophysics Data System (ADS)

Ge, Fei; Sielmann, Frank; Zhu, Xiuhua; Fraedrich, Klaus; Zhi, Xiefei; Peng, Ting; Wang, Lei

2017-12-01

The thermal forcing of the Tibetan Plateau (TP) is analyzed to investigate the formation and variability of Tibetan Plateau Summer Monsoon (TPSM), which affects the climates of the surrounding regions, in particular the Indian summer monsoon precipitation. Dynamic composites and statistical analyses indicate that the Indian summer monsoon precipitation is less/greater than normal during the strong/weak TPSM. Strong (weak) TPSM is associated with an anomalous near surface cyclone (anticyclone) over the western part of the Tibetan Plateau, enhancing (reducing) the westerly flow along its southern flank, suppressing (favoring) the meridional flow of warm and moist air from the Indian ocean and thus cutting (providing) moisture supply for the northern part of India and its monsoonal rainfall. These results are complemented by a dynamic and thermodynamic analysis: (i) A linear thermal vorticity forcing primarily describes the influence of the asymmetric heating of TP generating an anomalous stationary wave flux. Composite analysis of anomalous stationary wave flux activity (after Plumb in J Atmos Sci 42:217-229, 1985) strongly indicate that non-orographic effects (diabatic heating and/or interaction with transient eddies) of the Tibetan Plateau contribute to the generation of an anomalous cyclone (anti-cyclone) over the western TP. (ii) Anomalous TPSM generation shows that strong TPSM years are related to the positive surface sensible heating anomalies over the eastern TP favoring the strong diabatic heating in summer. While negative TPSM years are associated with the atmospheric circulation anomalies during the preceding spring, enhancing northerly dry-cold air intrusions into TP, which may weaken the condensational heat release in the middle and upper troposphere, leading to a weaker than normal summer monsoon over the TP in summer.

Sensible and latent heat forced divergent circulations in the West African Monsoon System

NASA Astrophysics Data System (ADS)

Hagos, S.; Zhang, C.

2008-12-01

Field properties of divergent circulation are utilized to identify the roles of various diabatic processes in forcing moisture transport in the dynamics of the West African Monsoon and its seasonal cycle. In this analysis, the divergence field is treated as a set of point sources and is partitioned into two sub-sets corresponding to latent heat release and surface sensible heat flux at each respective point. The divergent circulation associated with each set is then calculated from the Poisson's equation using Gauss-Seidel iteration. Moisture transport by each set of divergent circulation is subsequently estimated. The results show different roles of the divergent circulations forced by surface sensible and latent heating in the monsoon dynamics. Surface sensible heating drives a shallow meridional circulation, which transports moisture deep into the continent at the polar side of the monsoon rain band and thereby promotes the seasonal northward migration of monsoon precipitation during the monsoon onset season. In contrast, the circulation directly associated with latent heating is deep and the corresponding moisture convergence is within the region of precipitation. Latent heating also induces dry air advection from the north. Neither effect promotes the seasonal northward migration of precipitation. The relative contributions of the processes associated with latent and sensible heating to the net moisture convergence, and hence the seasonal evolution of monsoon precipitation, depend on the background moisture.

Precision Control and Randomized Benchmarking of a 12-us Class Superconducting Qubit

DTIC Science & Technology

2013-03-28

well potential profile. The  diabatic  ground state of the left (right) well corresponds to a persistent  current Iq with clockwise (counterclockwise...circulation. The two  diabatic  energy levels have an energy  separation  = 2 Iq fdc linear in the flux detuning fdc = fdc ‐  0/2. Higher‐excited states...is:  ⁄ ∆ . At detuning  fdc=0, the double‐well potential is symmetric and the  diabatic ‐state energies are degenerate. At this  ``degeneracy point

On the Origins of the Linear Free Energy Relationships: Exploring the Nature of the Off-Diagonal Coupling Elements in SN2 Reactions

PubMed Central

Rosta, Edina; Warshel, Arieh

2012-01-01

Understanding the relationship between the adiabatic free energy profiles of chemical reactions and the underlining diabatic states is central to the description of chemical reactivity. The diabatic states form the theoretical basis of Linear Free Energy Relationships (LFERs) and thus play a major role in physical organic chemistry and related fields. However, the theoretical justification for some of the implicit LFER assumptions has not been fully established by quantum mechanical studies. This study follows our earlier works1,2 and uses the ab initio frozen density functional theory (FDFT) method3 to evaluate both the diabatic and adiabatic free energy surfaces and to determine the corresponding off-diagonal coupling matrix elements for a series of SN2 reactions. It is found that the off-diagonal coupling matrix elements are almost the same regardless of the nucleophile and the leaving group but change upon changing the central group. Furthermore, it is also found that the off diagonal elements are basically the same in gas phase and in solution, even when the solvent is explicitly included in the ab initio calculations. Furthermore, our study establishes that the FDFT diabatic profiles are parabolic to a good approximation thus providing a first principle support to the origin of LFER. These findings further support the basic approximation of the EVB treatment. PMID:23329895

The seasonal cycle of diabatic heat storage in the Pacific Ocean

USGS Publications Warehouse

White, Warren B.; Cayan, D.R.; Niiler, P.P.; Moisan, J.; Lagerloef, G.; Bonjean, F.; Legler, D.

2005-01-01

This study quantifies uncertainties in closing the seasonal cycle of diabatic heat storage (DHS) over the Pacific Ocean from 20??S to 60??N through the synthesis of World Ocean Circulation Experiment (WOCE) reanalysis products from 1993 to 1999. These products are DHS from Scripps Institution of Oceanography (SIO); near-surface geostrophic and Ekman currents from Earth and Space Research (ESR); and air-sea heat fluxes from Comprehensive Ocean-Atmosphere Data Set (COADS), National Centers for Environmental Prediction (NCEP), and European Center for Mid-Range Weather Forecasts (ECMWF). With these products, we compute residual heat budget components by differencing long-term monthly means from the long-term annual mean. This allows the seasonal cycle of the DHS tendency to be modeled. Everywhere latent heat flux residuals dominate sensible heat flux residuals, shortwave heat flux residuals dominate longwave heat flux residuals, and residual Ekman heat advection dominates residual geostrophic heat advection, with residual dissipation significant only in the Kuroshio-Oyashio current extension. The root-mean-square (RMS) of the differences between observed and model residual DHS tendencies (averaged over 10??latitude-by-20??longitude boxes) is <20 W m-2 in the interior ocean and <100 W m-2 in the Kuroshio-Oyashio current extension. This reveals that the residual DHS tendency is driven everywhere by some mix of residual latent heat flux, shortwave heat flux, and Ekman heat advection. Suppressing bias errors in residual air-sea turbulent heat fluxes and Ekman heat advection through minimization of the RMS differences reduces the latter to <10 W m-2 over the interior ocean and <25 W m -2 in the Kuroshio-Oyashio current extension. This reveals air-sea temperature and specific humidity differences from in situ surface marine weather observations to be a principal source of bias error, overestimated over most of ocean but underestimated near the Intertropical Convergence Zone. ?? 2005 Elsevier Ltd. All rights reserved.

Tropical Indian Ocean warming contributions to China winter climate trends since 1960

NASA Astrophysics Data System (ADS)

Wu, Qigang; Yao, Yonghong; Liu, Shizuo; Cao, DanDan; Cheng, Luyao; Hu, Haibo; Sun, Leng; Yao, Ying; Yang, Zhiqi; Gao, Xuxu; Schroeder, Steven R.

2018-01-01

This study investigates observed and modeled contributions of global sea surface temperature (SST) to China winter climate trends in 1960-2014, including increased precipitation, warming through about 1997, and cooling since then. Observations and Atmospheric Model Intercomparison Project (AMIP) simulations with prescribed historical SST and sea ice show that tropical Indian Ocean (TIO) warming and increasing rainfall causes diabatic heating that generates a tropospheric wave train with anticyclonic 500-hPa height anomaly centers in the TIO or equatorial western Pacific (TIWP) and northeastern Eurasia (EA) and a cyclonic anomaly over China, referred to as the TIWP-EA wave train. The cyclonic anomaly causes Indochina moisture convergence and southwesterly moist flow that enhances South China precipitation, while the northern anticyclone enhances cold surges, sometimes causing severe ice storms. AMIP simulations show a 1960-1997 China cooling trend by simulating increasing instead of decreasing Arctic 500-hPa heights that move the northern anticyclone into Siberia, but enlarge the cyclonic anomaly so it still simulates realistic China precipitation trend patterns. A separate idealized TIO SST warming simulation simulates the TIWP-EA feature more realistically with correct precipitation patterns and supports the TIWP-EA teleconnection as the primary mechanism for long-term increasing precipitation in South China since 1960. Coupled Model Intercomparison Project (CMIP) experiments simulate a reduced TIO SST warming trend and weak precipitation trends, so the TIWP-EA feature is absent and strong drying is simulated in South China for 1960-1997. These simulations highlight the need for accurately modeled SST to correctly attribute regional climate trends.

Global Distribution of Cloud Droplet Number Concentration, Autoconversion Rate, and Aerosol Indirect Effect Under Diabatic Droplet Activation

NASA Technical Reports Server (NTRS)

Barahona, Donifan; Sotiropoulou, Rafaella; Nenes, Athanasios

2011-01-01

This study presents a global assessment of the sensitivity of droplet number to diabatic activation (i.e., including effects from entrainment of dry air) and its first-order tendency on indirect forcing and autoconversion. Simulations were carried out with the NASA Global Modeling Initiative (GMI) atmospheric and transport model using climatological metereorological fields derived from the former NASA Data Assimilation Office (DAO), the NASA Finite volume GCM (FVGCM) and the Goddard Institute for Space Studies version II (GISS) GCM. Cloud droplet number concentration (CDNC) is calculated using a physically based prognostic parameterization that explicitly includes entrainment effects on droplet formation. Diabatic activation results in lower CDNC, compared to adiabatic treatment of the process. The largest decrease in CDNC (by up to 75 percent) was found in the tropics and in zones of moderate CCN concentration. This leads to a global mean effective radius increase between 0.2-0.5 micrometers (up to 3.5 micrometers over the tropics), a global mean autoconversion rate increase by a factor of 1.1 to 1.7 (up to a factor of 4 in the tropics), and a 0.2-0.4 W m(exp -2) decrease in indirect forcing. The spatial patterns of entrainment effects on droplet activation tend to reduce biases in effective radius (particularly in the tropics) when compared to satellite retrievals. Considering the diabatic nature of ambient clouds, entrainment effects on CDNC need to be considered in GCM studies of the aerosol indirect effect.

Nonadiabatic dynamics on the two coupled electronic PESs: the H+ + O2 system.

PubMed

Xavier, F George D

2010-09-30

Multistate adiabatic and diabatic PESs were computed for the H+ + O2 collision system in Jacobi coordinates, (R,r,γ) using the cc-pVTZ basis set and the ic-MRCI level of theory. In addition, all possible interaction potentials and nonadiabatic coupling matrix elements among those different electronic states were also computed. Comparisons with earlier computed interaction potentials were made wherever possible, and the differences between them is attributed to the multistate diabatization and the chosen level of theory and basis set. Focusing our attention on the ground-state (GS) and the first excited-state (ES) PES, quantum dynamics were performed using the 2 × 2 diabatic potential submatrix obtained from the multistate (four) diabatic potential matrix within the VCC-RIOSA scheme at two experimentally reported collision energies, E(cm) = 9.5 and 23 eV. The scattering quantities were computed for two experimentally observed collision processes, namely, the inelastic vibrational excitation (IVE), H+ + O2 (X3Σg(−),v = 0) → H+ + O2 (X3Σg(−),v′), and the vibrational charge transfer (VCT), H+ + O2 (X3Σg(−),v = 0) → H (2S) + O (X2Πg,v′′). Comparisons were made with experimental results and found an overall improvement relative to the earlier computed results, and the discrepancies, if any, could be brought down to minimum by further modification in employed ab initio PESs and the interaction potential.

Tunneling and speedup in quantum optimization for permutation-symmetric problems

DOE PAGES

Muthukrishnan, Siddharth; Albash, Tameem; Lidar, Daniel A.

2016-07-21

Tunneling is often claimed to be the key mechanism underlying possible speedups in quantum optimization via quantum annealing (QA), especially for problems featuring a cost function with tall and thin barriers. We present and analyze several counterexamples from the class of perturbed Hamming weight optimization problems with qubit permutation symmetry. We first show that, for these problems, the adiabatic dynamics that make tunneling possible should be understood not in terms of the cost function but rather the semiclassical potential arising from the spin-coherent path-integral formalism. We then provide an example where the shape of the barrier in the final costmore » function is short and wide, which might suggest no quantum advantage for QA, yet where tunneling renders QA superior to simulated annealing in the adiabatic regime. However, the adiabatic dynamics turn out not be optimal. Instead, an evolution involving a sequence of diabatic transitions through many avoided-level crossings, involving no tunneling, is optimal and outperforms adiabatic QA. We show that this phenomenon of speedup by diabatic transitions is not unique to this example, and we provide an example where it provides an exponential speedup over adiabatic QA. In yet another twist, we show that a classical algorithm, spin-vector dynamics, is at least as efficient as diabatic QA. Lastly, in a different example with a convex cost function, the diabatic transitions result in a speedup relative to both adiabatic QA with tunneling and classical spin-vector dynamics.« less

Tunneling and speedup in quantum optimization for permutation-symmetric problems

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

Muthukrishnan, Siddharth; Albash, Tameem; Lidar, Daniel A.

Tunneling is often claimed to be the key mechanism underlying possible speedups in quantum optimization via quantum annealing (QA), especially for problems featuring a cost function with tall and thin barriers. We present and analyze several counterexamples from the class of perturbed Hamming weight optimization problems with qubit permutation symmetry. We first show that, for these problems, the adiabatic dynamics that make tunneling possible should be understood not in terms of the cost function but rather the semiclassical potential arising from the spin-coherent path-integral formalism. We then provide an example where the shape of the barrier in the final costmore » function is short and wide, which might suggest no quantum advantage for QA, yet where tunneling renders QA superior to simulated annealing in the adiabatic regime. However, the adiabatic dynamics turn out not be optimal. Instead, an evolution involving a sequence of diabatic transitions through many avoided-level crossings, involving no tunneling, is optimal and outperforms adiabatic QA. We show that this phenomenon of speedup by diabatic transitions is not unique to this example, and we provide an example where it provides an exponential speedup over adiabatic QA. In yet another twist, we show that a classical algorithm, spin-vector dynamics, is at least as efficient as diabatic QA. Lastly, in a different example with a convex cost function, the diabatic transitions result in a speedup relative to both adiabatic QA with tunneling and classical spin-vector dynamics.« less

Seasonality and mechanisms of tropical intraseasonal oscillations

NASA Astrophysics Data System (ADS)

Hazra, Abheera; Krishnamurthy, V.

2018-01-01

This study has compared the monsoon intraseasonal oscillation (MISO) during the boreal summer and Madden Julian Oscillation (MJO) during the boreal winter. Based on MISO and MJO in high-resolution three-dimensional diabatic heating, the possible mechanisms are discussed through observational analyses of dynamical and thermodynamical variables. The MISO and MJO are extracted as nonlinear oscillations during boreal summer and winter, respectively, by applying multi-channel singular spectrum analysis on daily anomalies of diabatic heating over the Indo-Pacific region. Lead and lag relations among moisture, temperature and surface fields relative to diabatic heating are analyzed to compare the mechanisms of MISO and MJO. While both the oscillations show eastward propagation, MISO has a strong northward propagation and MJO has a weak southward propagation as well. The analysis shows that MJO and MISO are essentially driven by the same mechanisms but with some difference in the meridional propagation. The westerly shear leads the diabatic heating, while the vorticity has weak correlation. Large-scale circulation creates positive moisture preconditioning before convection and negative moisture preconditioning before suppressed conditions. A positive lower level horizontal advection of temperature and upper level temperature tendencies lead the convective state while a negative lower level horizontal advection of temperature and upper level temperature tendencies lead the suppressed state. There is positive feedback from the SST to atmosphere. The difference in the meridional propagation of MISO and MJO is hypothesized to be because of the different differential heating meridionally during the two seasons.

Nongeostrophic theory of zonally averaged circulation. I - Formulation

NASA Technical Reports Server (NTRS)

Tung, Ka Kit

1986-01-01

A nongeostrophic theory of zonally averaged circulation is formulated using the nonlinear primitive equations (mass conservation, thermodynamics, and zonal momentum) on a sphere. The relationship between the mean meridional circulation and diabatic heating rate is studied. Differences between results of nongeostropic theory and the geostrophic formulation concerning the role of eddy forcing of the diabatic circulation and the nonlinear nearly inviscid limit versus the geostrophic limit are discussed. Consideration is given to the Eliassen-Palm flux divergence, the Eliassen-Palm pseudodivergence, the nonacceleration theorem, and the nonlinear nongeostrophic Taylor relationship.

Nonadiabatic effects in C-Br bond scission in the photodissociation of bromoacetyl chloride

NASA Astrophysics Data System (ADS)

Valero, Rosendo; Truhlar, Donald G.

2006-11-01

Bromoacetyl chloride photodissociation has been interpreted as a paradigmatic example of a process in which nonadiabatic effects play a major role. In molecular beam experiments by Butler and co-workers [J. Chem. Phys. 95, 3848 (1991); J. Chem. Phys. 97, 355 (1992)], BrCH2C(O )Cl was prepared in its ground electronic state (S0) and excited with a laser at 248nm to its first excited singlet state (S1). The two main ensuing photoreactions are the ruptures of the C-Cl bond and of the C-Br bond. A nonadiabatic model was proposed in which the C-Br scission is strongly suppressed due to nonadiabatic recrossing at the barrier formed by the avoided crossing between the S1 and S2 states. Recent reduced-dimensional dynamical studies lend support to this model. However, another interpretation that has been given for the experimental results is that the reduced probability of C-Br scission is a consequence of incomplete intramolecular energy redistribution. To provide further insight into this problem, we have studied the energetically lowest six singlet electronic states of bromoacetyl chloride by using an ab initio multiconfigurational perturbative electronic structure method. Stationary points (minima and saddle points) and minimum energy paths have been characterized on the S0 and S1 potential energy surfaces. The fourfold way diabatization method has been applied to transform five adiabatic excited electronic states to a diabatic representation. The diabatic potential energy matrix of the first five excited singlet states has been constructed along several cuts of the potential energy hypersurfaces. The thermochemistry of the photodissociation reactions and a comparison with experimental translational energy distributions strongly suggest that nonadiabatic effects dominate the C-Br scission, but that the reaction proceeds along the energetically allowed diabatic pathway to excited-state products instead of being nonadiabatically suppressed. This conclusion is also supported by the low values of the diabatic couplings on the C-Br scission reaction path. The methodology established in the present study will be used for the construction of global potential energy surfaces suitable for multidimensional dynamics simulations to test these preliminary interpretations.

Composite Study Of Aerosol Long-Range Transport Events From East Asia And North America

NASA Astrophysics Data System (ADS)

Jiang, X.; Waliser, D. E.; Guan, B.; Xavier, P.; Petch, J.; Klingaman, N. P.; Woolnough, S.

2011-12-01

While the Madden-Julian Oscillation (MJO) exerts pronounced influences on global climate and weather systems, current general circulation models (GCMs) exhibit rather limited capability in representing this prominent tropical variability mode. Meanwhile, the fundamental physics of the MJO are still elusive. Given the central role of the diabatic heating for prevailing MJO theories and demands for reducing the model deficiencies in simulating the MJO, a global model inter-comparison project on diabatic processes and vertical heating structure associated with the MJO has been coordinated through a joint effort by the WCRP-WWRP/THORPEX YOTC MJO Task Force and GEWEX GASS Program. In this presentation, progress of this model inter-comparison project will be reported, with main focus on climate simulations from about 27 atmosphere-only and coupled GCMs. Vertical structures of heating and diabatic processes associated with the MJO based on multi-model simulations will be presented along with their reanalysis and satellite estimate counterparts. Key processes possibly responsible for a realistic simulation of the MJO, including moisture-convection interaction, gross moist stability, ocean coupling, and surface heat flux, will be discussed.

Theoretical calculation of reorganization energy for electron self-exchange reaction by constrained density functional theory and constrained equilibrium thermodynamics.

PubMed

Ren, Hai-Sheng; Ming, Mei-Jun; Ma, Jian-Yi; Li, Xiang-Yuan

2013-08-22

Within the framework of constrained density functional theory (CDFT), the diabatic or charge localized states of electron transfer (ET) have been constructed. Based on the diabatic states, inner reorganization energy λin has been directly calculated. For solvent reorganization energy λs, a novel and reasonable nonequilibrium solvation model is established by introducing a constrained equilibrium manipulation, and a new expression of λs has been formulated. It is found that λs is actually the cost of maintaining the residual polarization, which equilibrates with the extra electric field. On the basis of diabatic states constructed by CDFT, a numerical algorithm using the new formulations with the dielectric polarizable continuum model (D-PCM) has been implemented. As typical test cases, self-exchange ET reactions between tetracyanoethylene (TCNE) and tetrathiafulvalene (TTF) and their corresponding ionic radicals in acetonitrile are investigated. The calculated reorganization energies λ are 7293 cm(-1) for TCNE/TCNE(-) and 5939 cm(-1) for TTF/TTF(+) reactions, agreeing well with available experimental results of 7250 cm(-1) and 5810 cm(-1), respectively.

Ab initio quantum direct dynamics simulations of ultrafast photochemistry with Multiconfigurational Ehrenfest approach

NASA Astrophysics Data System (ADS)

Makhov, Dmitry V.; Symonds, Christopher; Fernandez-Alberti, Sebastian; Shalashilin, Dmitrii V.

2017-08-01

The Multiconfigurational Ehrenfest (MCE) method is a quantum dynamics technique which allows treatment of a large number of quantum nuclear degrees of freedom. This paper presents a review of MCE and its recent applications, providing a summary of the formalisms, including its ab initio direct dynamics versions and also giving a summary of recent results. Firstly, we describe the Multiconfigurational Ehrenfest version 2 (MCEv2) method and its applicability to direct dynamics and report new calculations which show that the approach converges to the exact result in model systems with tens of degrees of freedom. Secondly, we review previous ;on the fly; ab initio Multiple Cloning (AIMC-MCE) MCE dynamics results obtained for systems of a similar size, in which the calculations treat every electron and every nucleus of a polyatomic molecule on a fully quantum basis. We also review the Time Dependent Diabatic Basis (TDDB) version of the technique and give an example of its application. We summarise the details of the sampling techniques and interpolations used for calculation of the matrix elements, which make our approach efficient. Future directions of work are outlined.

Dependence of Tropical Cyclone Intensification on the Latitude under Vertical Shear

NASA Astrophysics Data System (ADS)

Bi, Mingyu; Ge, Xuyang; Li, Tim

2018-02-01

The sensitivity of tropical cyclone (TC) intensification to the ambient rotation effect under vertical shear is investigated. The results show that the vortices develop more rapidly with intermediate planetary vorticity, which suggests an optimal latitude for the TC development in the presence of vertical shear. This is different from the previous studies in which no mean flow is considered. It is found that the ambient rotation has two main effects. On the one hand, the boundary layer imbalance is largely controlled by the Coriolis parameter. For TCs at lower latitudes, due to the weaker inertial instability, the boundary inflow is promptly established, which results in a stronger moisture convergence and thus greater diabatic heating in the inner core region. On the other hand, the Coriolis parameter modulates the vertical realignment of the vortex with a higher Coriolis parameter, favoring a quicker vertical realignment and thus a greater potential for TC development. The combination of these two effects results in an optimal latitude for TC intensification in the presence of a vertical shear investigated.

Dependence of tropical cyclone development on coriolis parameter: A theoretical model

NASA Astrophysics Data System (ADS)

Deng, Liyuan; Li, Tim; Bi, Mingyu; Liu, Jia; Peng, Melinda

2018-03-01

A simple theoretical model was formulated to investigate how tropical cyclone (TC) intensification depends on the Coriolis parameter. The theoretical framework includes a two-layer free atmosphere and an Ekman boundary layer at the bottom. The linkage between the free atmosphere and the boundary layer is through the Ekman pumping vertical velocity in proportion to the vorticity at the top of the boundary layer. The closure of this linear system assumes a simple relationship between the free atmosphere diabatic heating and the boundary layer moisture convergence. Under a set of realistic atmospheric parameter values, the model suggests that the most preferred latitude for TC development is around 5° without considering other factors. The theoretical result is confirmed by high-resolution WRF model simulations in a zero-mean flow and a constant SST environment on an f -plane with different Coriolis parameters. Given an initially balanced weak vortex, the TC-like vortex intensifies most rapidly at the reference latitude of 5°. Thus, the WRF model simulations confirm the f-dependent characteristics of TC intensification rate as suggested by the theoretical model.

Global distribution of moisture, evaporation-precipitation, and diabatic heating rates

NASA Technical Reports Server (NTRS)

Christy, John R.

1989-01-01

Global archives were established for ECMWF 12-hour, multilevel analysis beginning 1 January 1985; day and night IR temperatures, and solar incoming and solar absorbed. Routines were written to access these data conveniently from NASA/MSFC MASSTOR facility for diagnostic analysis. Calculations of diabatic heating rates were performed from the ECMWF data using 4-day intervals. Calculations of precipitable water (W) from 1 May 1985 were carried out using the ECMWF data. Because a major operational change on 1 May 1985 had a significant impact on the moisture field, values prior to that date are incompatible with subsequent analyses.

Sensitivity of the simulation of tropical cyclone size to microphysics schemes

NASA Astrophysics Data System (ADS)

Chan, Kelvin T. F.; Chan, Johnny C. L.

2016-09-01

The sensitivity of the simulation of tropical cyclone (TC) size to microphysics schemes is studied using the Advanced Hurricane Weather Research and Forecasting Model (WRF). Six TCs during the 2013 western North Pacific typhoon season and three mainstream microphysics schemes-Ferrier (FER), WRF Single-Moment 5-class (WSM5) and WRF Single-Moment 6-class (WSM6)-are investigated. The results consistently show that the simulated TC track is not sensitive to the choice of microphysics scheme in the early simulation, especially in the open ocean. However, the sensitivity is much greater for TC intensity and inner-core size. The TC intensity and size simulated using the WSM5 and WSM6 schemes are respectively higher and larger than those using the FER scheme in general, which likely results from more diabatic heating being generated outside the eyewall in rainbands. More diabatic heating in rainbands gives higher inflow in the lower troposphere and higher outflow in the upper troposphere, with higher upward motion outside the eyewall. The lower-tropospheric inflow would transport absolute angular momentum inward to spin up tangential wind predominantly near the eyewall, leading to the increment in TC intensity and size (the inner-core size, especially). In addition, the inclusion of graupel microphysics processes (as in WSM6) may not have a significant impact on the simulation of TC track, intensity and size.

Investigating the sensitivity of hurricane intensity and trajectory to sea surface temperatures using the regional model WRF

NASA Astrophysics Data System (ADS)

Kilic, Cevahir; Raible, Christoph C.

2015-04-01

It is well known that the sea surface temperature (SST) has an influence on the development and intensification of tropical cyclones (TCs). This influence has become even more important during the past decades, as TCs show an intensification, which goes along with an increase in SSTs. The influence of sea surface temperature (SST) anomalies on the hurricane characteristics are investigated in a set of sensitivity experiments employing the Weather Research and Forecasting (WRF) model. The idealised experiments are performed for the case of Hurricane Katrina in 2005. (Kilic and Raible, 2013) The first set of sensitivity experiments with basin-wide changes of the SST magnitude shows that the intensity goes along with changes in the SST, i.e., an increase in SST leads to an intensification of Katrina. Additionally, the trajectory is shifted to the west (east), with increasing (decreasing) SSTs. The main reason is a strengthening of the background flow. To gain further insights in the dynamics, the potential vorticity (PV) and its tendency (PVT) are analysed. A positive PVT is located to the moving direction relative to the TC centre. Splitting the PVT in the horizontal advection, vertical advection, and diabatic heating terms, we find that mainly the horizontal advection term contributes to this PVT maximum, due to a steering by strong environmental flow. The impact of the diabatic heating is of minor importance and, hence, the TC motion is dominated by horizontal advection. The amount of the horizontal advection as well as the amount of the diabatic heating rise with increasing SST due to the enhanced Carnot cycle. The second set of experiments investigates the influence of Loop Current eddies idealised by localised SST anomalies. The intensity of Hurricane Katrina is enhanced with increasing SSTs close to the core of a TC. Negative nearby SST anomalies reduce the intensity. The trajectory only changes if positive SST anomalies are located west or north of the hurricane centre. In this case the hurricane is attracted by the SST anomaly which causes an additional moisture source and increased vertical winds. This study confirm the linear relation between SST and TC intensity. However, in case of localised SST anomalies, the relative location to the TC core determes the gradient of the linear relation. The gradient decreases with increasing distance between SST anomaly and initialisation point. The anomalies located west and north of the initialisation point have a stronger impact than the ones located south and east, as they lie in the moving direction of the TC. Further, in terms of magnitude and pattern, the horizontal advection term of PVT does not strongly differ from the reference simulation. However, the pattern of diabatic heating term differs: A maximum of diabatic heating is still located in moving direction, but additionally the diabatic heating is found in the spiral rain bands. Thus, the vortex is drifted to the SST anomaly due to the asymmetry in the TC circulation induced by the diabatic heating term of the PVT. References Kilic, C., and C. C. Raible, Investigating the sensitivity of hurricane intensity and trajectory to sea surface temperatures using the regional model WRF, METEOROLOGISCHE ZEITSCHRIFT, 22(6), 685-698, 2013.

Extratropical Cyclones Leading to Extreme Weather Events over Central and Eastern North America

NASA Astrophysics Data System (ADS)

Bentley, Alicia M.

Cool-season extreme weather events (EWEs) occurring over central and eastern North America are typically associated with strong extratropical cyclones (ECs) that are governed by varying combinations of baroclinic, diabatic, and barotropic processes. This dissertation investigates the climatology, evolution, and predictability of ECs leading to EWEs over central and eastern North America, and provides a foundation on which to compare ECs leading to EWEs to ordinary ECs forming over and traversing the same regions. A climatology of ECs leading to EWEs over central and eastern North America during October-March 1979-2016 reveals that these ECs typically form 1) in the lee of the Rocky Mountains, 2) over the south central U.S., and 3) along the east coast of North America at latitudes equatorward of the typical genesis locations of ordinary ECs. ECs leading to EWEs included in the climatology form most frequently in November and March, when the seasonal alignment of baroclinic and convectively driven forcings occurs. Consistent with previous studies of North American ECs, the location and frequency of ECs leading to EWEs are partially determined by the states of the Pacific-North American pattern and the North Atlantic Oscillation. Metrics representing baroclinic, diabatic, and barotropic processes are formulated in this dissertation and are used to determine the combinations of baroclinic, diabatic, and barotropic processes associated with the formation and maintenance of ordinary ECs and ECs leading to EWEs. These metrics reveal that ECs leading to EWEs are associated with contributions from baroclinic, diabatic, and barotropic processes that are 1) similar to those associated with ordinary ECs at the time of formation (t0) and 2) considerably larger than those associated with ordinary ECs at the time of maximum intensity (tmax). Baroclinic processes typically contribute more than diabatic and barotropic processes throughout the evolution of ECs leading to EWEs. Diabatic processes typically contribute more during the intensification of ECs leading to EWEs than during their maintenance after tmax, whereas barotropic processes typically contribute more during the maintenance of ECs leading to EWEs after tmax than during their intensification. The relative contributions from baroclinic, diabatic, and barotropic processes during the evolution of ECs leading to EWEs are also shown to differ based on their genesis location. The 1.0° NOAA Global Ensemble Forecast System (GEFS) reforecast dataset is used in this dissertation to evaluate the forecast skill associated with ordinary ECs and ECs leading to EWEs at 0-192-h lead times. Ordinary ECs are consistently too slow and left of track in the GEFS, and are often too weak at longer lead times. ECs leading to EWEs are consistently too weak, fast, and right of track in the GEFS at longer lead times, and consistently too strong, slow, and left of track at shorter lead times. The positions of ordinary ECs are forecast with less skill and more spread than the positions of ECs leading to EWEs in the GEFS, whereas the intensities of ordinary ECs and ECs leading to EWEs are forecast with similar skill and spread. Locations over central and eastern North America where the positions and intensities of ordinary ECs and ECs leading to EWEs are frequently forecast with relatively low and high skill and spread in the GEFS are also identified.

Tropopause Inversion Layer and Stratosphere-Troposphere Exchange in Baroclinic Life Cycles: The Role of Diabatic Processes

NASA Astrophysics Data System (ADS)

Kunkel, D.; Hoor, P. M.; Wirth, V.

2014-12-01

Observations and model simulations of temperature and tracer profiles in the extratropical upper troposphere/lower stratosphere (UTLS) show the presence of an inversion layer just above the thermal tropopause, i.e., the tropopause inversion layer (TIL), which is situated in a region affected by stratosphere-troposphere exchange (STE). Moreover, from a dynamical perspective the extratropical UTLS is highly affected by baroclinic life cycles. Since both the TIL and STE emerge, amongst many other features, during simulated baroclinic life cycles, we study whether there is a relationship between the TIL and STE. We use the non-hydrostatic model COSMO in an idealized mid-latitude channel configuration to simulate baroclinic life cycles. In a first step contributions of individual diabatic processes from turbulence, radiation, and cloud microphysics to the formation of the TIL are analyzed. These results are compared to those from adiabatic simulations in which the TIL forms during the life cycles with the limitation of being less sharp than in observations. Furthermore, passive tropospheric and stratospheric tracers are used to identify STE. Regions of STE are then analyzed with respect to the temporal evolution of the static stability above the tropopause. The results suggest that radiative effects, especially from water vapor, have the largest additional contribution to the TIL formation, while additional individual effects of cloud microphysics are almost negligible. STE occurs in all diabatic simulations but its strength depends highly on how the underlying diabatic process can affect the thermal and dynamical structure in the tropopause region. Weak STE is found when considering cloud microphysics, while STE is stronger in case of using turbulence and radiation. Tropopause-based vertical profiles of the tropospheric tracers show in some cases similarities with observed tracer profiles of CO.

Vertical structure and physical processes of the Madden-Julian oscillation: Linking hindcast fidelity to simulated diabatic heating and moistening

DOE PAGES

Klingaman, Nicholas P.; Woolnough, Steven J.; Jiang, Xianan; ...

2015-04-10

Here, many theories for the Madden-Julian oscillation (MJO) focus on diabatic processes, particularly the evolution of vertical heating and moistening. Poor MJO performance in weather and climate models is often blamed on biases in these processes and their interactions with the large-scale circulation. We introduce one of the three components of a model evaluation project, which aims to connect MJO fidelity in models to their representations of several physical processes, focusing on diabatic heating and moistening. This component consists of 20 day hindcasts, initialized daily during two MJO events in winter 2009–2010. The 13 models exhibit a range of skill:more » several have accurate forecasts to 20 days lead, while others perform similarly to statistical models (8–11 days). Models that maintain the observed MJO amplitude accurately predict propagation, but not vice versa. We find no link between hindcast fidelity and the precipitation-moisture relationship, in contrast to other recent studies. There is also no relationship between models' performance and the evolution of their diabatic heating profiles with rain rate. A more robust association emerges between models' fidelity and net moistening: the highest-skill models show a clear transition from low-level moistening for light rainfall to midlevel moistening at moderate rainfall and upper level moistening for heavy rainfall. The midlevel moistening, arising from both dynamics and physics, may be most important. Accurately representing many processes may be necessary but not sufficient for capturing the MJO, which suggests that models fail to predict the MJO for a broad range of reasons and limits the possibility of finding a panacea.« less

Large, long range tensile forces drive convergence during Xenopus blastopore closure and body axis elongation

PubMed Central

Kasprowicz, Eric M; Davidson, Lance A; Keller, Raymond

2018-01-01

Indirect evidence suggests that blastopore closure during gastrulation of anamniotes, including amphibians such as Xenopus laevis, depends on circumblastoporal convergence forces generated by the marginal zone (MZ), but direct evidence is lacking. We show that explanted MZs generate tensile convergence forces up to 1.5 μN during gastrulation and over 4 μN thereafter. These forces are generated by convergent thickening (CT) until the midgastrula and increasingly by convergent extension (CE) thereafter. Explants from ventralized embryos, which lack tissues expressing CE but close their blastopores, produce up to 2 μN of tensile force, showing that CT alone generates forces sufficient to close the blastopore. Uniaxial tensile stress relaxation assays show stiffening of mesodermal and ectodermal tissues around the onset of neurulation, potentially enhancing long-range transmission of convergence forces. These results illuminate the mechanobiology of early vertebrate morphogenic mechanisms, aid interpretation of phenotypes, and give insight into the evolution of blastopore closure mechanisms. PMID:29533180

Ultracold Heteronuclear Three-Body Systems: How Diabaticity Limits the Universality of Recombination into Shallow Dimers

NASA Astrophysics Data System (ADS)

Giannakeas, P.; Greene, Chris H.

2018-01-01

The mass-imbalanced three-body recombination process that forms a shallow dimer is shown to possess a rich Efimov-Stückelberg landscape, with corresponding spectra that differ fundamentally from the homonuclear case. A semianalytical treatment of the three-body recombination predicts unusual spectra with intertwined resonance peaks and minima and yields in-depth insight into the behavior of the corresponding Efimov spectra. In particular, the patterns of the Efimov-Stückelberg landscape are shown to depend inherently on the degree of diabaticity of the three-body collisions, which strongly affects the universality of the heteronuclear Efimov states.

An improved quasi-diabatic representation of the 1, 2, 3{sup 1}A coupled adiabatic potential energy surfaces of phenol in the full 33 internal coordinates

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

Zhu, Xiaolei, E-mail: virtualzx@gmail.com; Malbon, Christopher L., E-mail: clmalbon@gmail.com; Yarkony, David R., E-mail: yarkony@jhu.edu

2016-03-28

In a recent work we constructed a quasi-diabatic representation, H{sup d}, of the 1, 2, 3{sup 1}A adiabatic states of phenol from high level multireference single and double excitation configuration interaction electronic structure data, energies, energy gradients, and derivative couplings. That H{sup d} accurately describes surface minima, saddle points, and also regions of strong nonadiabatic interactions, reproducing the locus of conical intersection seams and the coordinate dependence of the derivative couplings. The present work determines the accuracy of H{sup d} for describing phenol photodissociation. Additionally, we demonstrate that a modest energetic shift of two diabats yields a quantifiably more accuratemore » H{sup d} compared with experimental energetics. The analysis shows that in favorable circumstances it is possible to use single point energies obtained from the most reliable electronic structure methods available, including methods for which the energy gradients and derivative couplings are not available, to improve the quality of a global representation of several coupled potential energy surfaces. Our data suggest an alternative interpretation of kinetic energy release measurements near λ{sub phot} ∼ 248 nm.« less

Diabatic Definition of Geometric Phase Effects.

PubMed

Izmaylov, Artur F; Li, Jiaru; Joubert-Doriol, Loïc

2016-11-08

Electronic wave functions in the adiabatic representation acquire nontrivial geometric phases (GPs) when corresponding potential energy surfaces undergo conical intersection (CI). These GPs have profound effects on the nuclear quantum dynamics and cannot be eliminated in the adiabatic representation without changing the physics of the system. To define dynamical effects arising from the GP presence, the nuclear quantum dynamics of the CI containing system is compared with that of the system with artificially removed GP. We explore a new construction of the system with removed GP via a modification of the diabatic representation for the original CI containing system. Using an absolute value function of diabatic couplings, we remove the GP while preserving adiabatic potential energy surfaces and CI. We assess GP effects in dynamics of a two-dimensional linear vibronic coupling model both for ground and excited state dynamics. Results are compared with those obtained with a conventional removal of the GP by ignoring double-valued boundary conditions of the real electronic wave functions. Interestingly, GP effects appear similar in two approaches only for the low energy dynamics. In contrast with the conventional approach, the new approach does not have substantial GP effects in the ultrafast excited state dynamics.

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

NASA Astrophysics Data System (ADS)

Li, Shaohong L.; Truhlar, Donald G.

2017-02-01

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

Convergent Creativity: From Arthur Cropley (1935-) Onwards

ERIC Educational Resources Information Center

Tan, Ai-Girl

2015-01-01

Arthur Cropley's view on convergent thinking is reviewed, with reflections on the relations of divergent and convergent processes and the roles of knowledge and convergent creativity. While divergence is about considering and generating multiplicity, possibility, difference, originality, and so on; convergence is about relating, associating,…

Tracer transport by the diabatic circulation deduced from satellite observations

NASA Technical Reports Server (NTRS)

Solomon, S.; Kiehl, J. T.; Garcia, R. R.; Grose, W.

1986-01-01

Nimbus-7 sensor data were used to track the diabatic circulation in the stratosphere to study the advective transport of CH4 and N2O as tracer species. Advective transport by the mean circulation was found to be a function of the temperature field and associated deviations from radiative equilibrium. A photochemical model was applied to account for the disappearance of the tracer species from the stratosphere. Comparisons between the SAMS data and modeling on the basis of the chemical loss rates of the tracers and the LIMS circulation data showed that the model predictions underestimated the resident abundances, although the global distributions and circulations exhibited a good match.

Speeding up adiabatic population transfer in a Josephson qutrit via counter-diabatic driving

NASA Astrophysics Data System (ADS)

Feng, Zhi-Bo; Lu, Xiao-Jing; Li, M.; Yan, Run-Ying; Zhou, Yun-Qing

2017-12-01

We propose a theoretical scheme to speed up adiabatic population transfer in a Josephson artificial qutrit by transitionless quantum driving. At a magic working point, an effective three-level subsystem can be chosen to constitute our qutrit. With Stokes and pump driving, adiabatic population transfer can be achieved in the qutrit by means of stimulated Raman adiabatic passage. Assisted by a counter-diabatic driving, the adiabatic population transfer can be sped up drastically with accessible parameters. Moreover, the accelerated operation is flexibly reversible and highly robust against decoherence effects. Thanks to these distinctive advantages, the present protocol could offer a promising avenue for optimal coherent operations in Josephson quantum circuits.

Modelling charge transfer reactions with the frozen density embedding formalism.

PubMed

Pavanello, Michele; Neugebauer, Johannes

2011-12-21

The frozen density embedding (FDE) subsystem formulation of density-functional theory is a useful tool for studying charge transfer reactions. In this work charge-localized, diabatic states are generated directly with FDE and used to calculate electronic couplings of hole transfer reactions in two π-stacked nucleobase dimers of B-DNA: 5'-GG-3' and 5'-GT-3'. The calculations rely on two assumptions: the two-state model, and a small differential overlap between donor and acceptor subsystem densities. The resulting electronic couplings agree well with benchmark values for those exchange-correlation functionals that contain a high percentage of exact exchange. Instead, when semilocal GGA functionals are used the electronic couplings are grossly overestimated.

On the role of surface friction in tropical cyclone intensification

NASA Astrophysics Data System (ADS)

Wang, Yuqing

2017-04-01

Recent studies have debated on whether surface friction is positive or negative to tropical cyclone intensification in the view on angular momentum budget. That means whether the frictionally induced inward angular momentum transport can overcome the loss of angular momentum to the surface due to surface friction itself. Although this issue is still under debate, this study investigates another implicit dynamical effect, which modifies the radial location and strength of eyewall convection. We found that moderate surface friction is necessary for rapid intensity of tropical cyclones. This is demonstrated first by a simple coupled dynamical system that couples a multi-level boundary layer model and a shallow water equation model above with mass source parameterized by mass flux from the boundary layer model below, and then by a full physics model. The results show that surface friction leads to the inward penetration of inflow under the eyewall, shift the boundary layer mass convergence slightly inside the radius of maximum wind, and enhance the upward mass flux, and thus diabatic heating in the eyewall and intensification rate of a TC. This intensification process is different from the direct angular momentum budget previously used to explain the role of surface friction in tropical cyclone intensification.

Optimal diabatic dynamics of Majorana-based quantum gates

NASA Astrophysics Data System (ADS)

Rahmani, Armin; Seradjeh, Babak; Franz, Marcel

2017-08-01

In topological quantum computing, unitary operations on qubits are performed by adiabatic braiding of non-Abelian quasiparticles, such as Majorana zero modes, and are protected from local environmental perturbations. In the adiabatic regime, with timescales set by the inverse gap of the system, the errors can be made arbitrarily small by performing the process more slowly. To enhance the performance of quantum information processing with Majorana zero modes, we apply the theory of optimal control to the diabatic dynamics of Majorana-based qubits. While we sacrifice complete topological protection, we impose constraints on the optimal protocol to take advantage of the nonlocal nature of topological information and increase the robustness of our gates. By using the Pontryagin's maximum principle, we show that robust equivalent gates to perfect adiabatic braiding can be implemented in finite times through optimal pulses. In our implementation, modifications to the device Hamiltonian are avoided. Focusing on thermally isolated systems, we study the effects of calibration errors and external white and 1 /f (pink) noise on Majorana-based gates. While a noise-induced antiadiabatic behavior, where a slower process creates more diabatic excitations, prohibits indefinite enhancement of the robustness of the adiabatic scheme, our fast optimal protocols exhibit remarkable stability to noise and have the potential to significantly enhance the practical performance of Majorana-based information processing.

Spin-Forbidden Reactions: Adiabatic Transition States Using Spin-Orbit Coupled Density Functional Theory.

PubMed

Gaggioli, Carlo Alberto; Belpassi, Leonardo; Tarantelli, Francesco; Harvey, Jeremy N; Belanzoni, Paola

2018-04-06

A spin-forbidden chemical reaction involves a change in the total electronic spin state from reactants to products. The mechanistic study is challenging because such a reaction does not occur on a single diabatic potential energy surface (PES), but rather on two (or multiple) spin diabatic PESs. One possible approach is to calculate the so-called "minimum energy crossing point" (MECP) between the diabatic PESs, which however is not a stationary point. Inclusion of spin-orbit coupling between spin states (SOC approach) allows the reaction to occur on a single adiabatic PES, in which a transition state (TS SOC) as well as activation free energy can be calculated. This Concept article summarizes a previously published application in which, for the first time, the SOC effects, using spin-orbit ZORA Hamiltonian within density functional theory (DFT) framework, are included and account for the mechanism of a spin-forbidden reaction in gold chemistry. The merits of the MECP and TS SOC approaches and the accuracy of the results are compared, considering both our recent calculations on molecular oxygen addition to gold(I)-hydride complexes and new calculations for the prototype spin-forbidden N 2 O and N 2 Se dissociation reactions. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Multilevel perspective on high-order harmonic generation in solids

NASA Astrophysics Data System (ADS)

Wu, Mengxi; Browne, Dana A.; Schafer, Kenneth J.; Gaarde, Mette B.

2016-12-01

We investigate high-order harmonic generation in a solid, modeled as a multilevel system dressed by a strong infrared laser field. We show that the cutoff energies and the relative strengths of the multiple plateaus that emerge in the harmonic spectrum can be understood both qualitatively and quantitatively by considering a combination of adiabatic and diabatic processes driven by the strong field. Such a model was recently used to interpret the multiple plateaus exhibited in harmonic spectra generated by solid argon and krypton [G. Ndabashimiye et al., Nature 534, 520 (2016), 10.1038/nature17660]. We also show that when the multilevel system originates from the Bloch state at the Γ point of the band structure, the laser-dressed states are equivalent to the Houston states [J. B. Krieger and G. J. Iafrate, Phys. Rev. B 33, 5494 (1986), 10.1103/PhysRevB.33.5494] and will therefore map out the band structure away from the Γ point as the laser field increases. This leads to a semiclassical three-step picture in momentum space that describes the high-order harmonic generation process in a solid.

The best of both Reps—Diabatized Gaussians on adiabatic surfaces

NASA Astrophysics Data System (ADS)

Meek, Garrett A.; Levine, Benjamin G.

2016-11-01

When simulating nonadiabatic molecular dynamics, choosing an electronic representation requires consideration of well-known trade-offs. The uniqueness and spatially local couplings of the adiabatic representation come at the expense of an electronic wave function that changes discontinuously with nuclear motion and associated singularities in the nonadiabatic coupling matrix elements. The quasi-diabatic representation offers a smoothly varying wave function and finite couplings, but identification of a globally well-behaved quasi-diabatic representation is a system-specific challenge. In this work, we introduce the diabatized Gaussians on adiabatic surfaces (DGAS) approximation, a variant of the ab initio multiple spawning (AIMS) method that preserves the advantages of both electronic representations while avoiding their respective pitfalls. The DGAS wave function is expanded in a basis of vibronic functions that are continuous in both electronic and nuclear coordinates, but potentially discontinuous in time. Because the time-dependent Schrödinger equation contains only first-order derivatives with respect to time, singularities in the second-derivative nonadiabatic coupling terms (i.e., diagonal Born-Oppenheimer correction; DBOC) at conical intersections are rigorously absent, though singular time-derivative couplings remain. Interpolation of the electronic wave function allows the accurate prediction of population transfer probabilities even in the presence of the remaining singularities. We compare DGAS calculations of the dynamics of photoexcited ethene to AIMS calculations performed in the adiabatic representation, including the DBOC. The 28 fs excited state lifetime observed in DGAS simulations is considerably shorter than the 50 fs lifetime observed in the adiabatic simulations. The slower decay in the adiabatic representation is attributable to the large, repulsive DBOC in the neighborhood of conical intersections. These repulsive DBOC terms are artifacts of the discontinuities in the individual adiabatic vibronic basis functions and therefore cannot reflect the behavior of the exact molecular wave function, which must be continuous.

Diagnostic calculations of the circulation in the Martian atmosphere

NASA Technical Reports Server (NTRS)

Santee, Michelle L.; Crisp, David

1995-01-01

The circulation of the Martian atmosphere during late southern summer is derived from atmospheric temperature and dust distributions retrieved from a subset of the Mariner 9 infrared interferometer spectrometer (IRIS) thermal emission spectra (LS = 343-348 deg) (Santee and Crisp, 1933). Zonal-mean zonal winds are calculated by assuming gradient wind balance and zero surface zonal wind. Both hemispheres have intense midlatitude westerly jets with velocities of 80-90 m/s near 50 km; in the southern tropics the winds are easterly with velocities of 40 m/s near 50 km. The net effect of the zonal-mean meridional circulation and large-scale waves can be approximated by the diabatic ciculation, which is defined from the atmospheric thermal structure and net radiative heating rates. The radiative transfer model described by Crisp (1990) and Santee (1993) is used to compute solar heating and thermal cooling rates from diurnal averages of the retrieved IRIS temperature and dust distributions. At pressures below 4 mbar, there are large net radiative heating rates (up to 5 K/d) in the equatorial region and large net radiative cooling rates (up to 12 K/d) in the polar regions. These net radiative heating rates are used in a diagnostic stream function model which solves for the meridonal and vertical components of the diabatic circulation simultaneously. We find a two cell circulation, with rising motion over the equator, poleward flow in both hemispheres, sinking motion over both polar regions, and return flow in the lowest atmospheric levels. The maximum poleward velocity is 3 m/s in the tropics at approximately 55 km altitude, and the maximum vertical velocity is 2.5 cm/s downward over the north pole at approximately 60 km altitude. If these large transport rates are sustained for an entire season, the Martian atmosphere above the 1-mbar level is overturned in about 38 days. This diabatic circulation is qualitatively similar to the terrestial diabatic circulation at the comparable season, but is more vigorous.

Diagnostic calculations of the circulation in the Martian atmosphere

NASA Astrophysics Data System (ADS)

Santee, Michelle L.; Crisp, David

1995-03-01

The circulation of the Martian atmosphere during late southern summer is derived from atmospheric temperature and dust distributions retrieved from a subset of the Mariner 9 infrared interferometer spectrometer (IRIS) thermal emission spectra (LS = 343-348 deg) (Santee and Crisp, 1933). Zonal-mean zonal winds are calculated by assuming gradient wind balance and zero surface zonal wind. Both hemispheres have intense midlatitude westerly jets with velocities of 80-90 m/s near 50 km; in the southern tropics the winds are easterly with velocities of 40 m/s near 50 km. The net effect of the zonal-mean meridional circulation and large-scale waves can be approximated by the diabatic ciculation, which is defined from the atmospheric thermal structure and net radiative heating rates. The radiative transfer model described by Crisp (1990) and Santee (1993) is used to compute solar heating and thermal cooling rates from diurnal averages of the retrieved IRIS temperature and dust distributions. At pressures below 4 mbar, there are large net radiative heating rates (up to 5 K/d) in the equatorial region and large net radiative cooling rates (up to 12 K/d) in the polar regions. These net radiative heating rates are used in a diagnostic stream function model which solves for the meridonal and vertical components of the diabatic circulation simultaneously. We find a two cell circulation, with rising motion over the equator, poleward flow in both hemispheres, sinking motion over both polar regions, and return flow in the lowest atmospheric levels. The maximum poleward velocity is 3 m/s in the tropics at approximately 55 km altitude, and the maximum vertical velocity is 2.5 cm/s downward over the north pole at approximately 60 km altitude. If these large transport rates are sustained for an entire season, the Martian atmosphere above the 1-mbar level is overturned in about 38 days. This diabatic circulation is qualitatively similar to the terrestial diabatic circulation at the comparable season, but is more vigorous.

Diagnostic calculations of the circulation in the Martian atmosphere

NASA Technical Reports Server (NTRS)

Santee, Michelle L.; Crisp, David

1995-01-01

The circulation of the Martian atmosphere during late southern summer is derived from atmospheric temperature and dust distributions retrieved from a subset of the Mariner 9 infrared interferometer spectrometer (IRIS) thermal emission spectra (L(sub s) = 343-348 deg). Zonal-mean zonal winds are calculated by assuming gradient wind balance and zero surface zonal wind. Both hemispheres have intense midlatitude westerly jets with velocities of 80-90 m/s near 50 km; in the southern tropics the winds are easterly with velocities of 40 m/s near 50 km. The net effect of the zonal mean meridional circulation and large-scale waves can be approximated by the diabatic circulation, which is defined from the atmospheric thermal structure and net radiative heating rates. The radiative transfer model described by Crisp (1990) and Santee (1993) is used to compute solar heating and thermal cooling rates from diurnal averages of the retrieved IRIS temperature and dust distributions. At pressures below 4 mbar, there are large net radiative heating rates (up to 5 K/d) in the equatorial region and large net radiative cooling rates (up to 12 K/d) in the polar regions. These net radiative heating rates are used in a diagnostic stream function model which solves for the meridional and vertical components of the diabatic circulation simultaneously. We find a two-cell circulation, with rising motion over the equator, poleward flow in both hemispheres, sinking motion over both polar regions, and return flow in the lowest atmospheric levels. The maximum poleward velocity is 3 m/s in the tropics at approx. 55 km altitude, and the maximum vertical velocity is 2.5 cm/s downward over the north pole at approx. 60 km altitude. If these large transport rates are sustained for an entire season, the Martian atmosphere above the 1-mbar level is overturned in about 38 days. This diabatic circulation is qualitatively similar to the terrestrial diabatic circulation at the comparable season, but is more vigorous.

The quantum dynamics of electronically nonadiabatic chemical reactions

NASA Technical Reports Server (NTRS)

Truhlar, Donald G.

1993-01-01

Considerable progress was achieved on the quantum mechanical treatment of electronically nonadiabatic collisions involving energy transfer and chemical reaction in the collision of an electronically excited atom with a molecule. In the first step, a new diabatic representation for the coupled potential energy surfaces was created. A two-state diabatic representation was developed which was designed to realistically reproduce the two lowest adiabatic states of the valence bond model and also to have the following three desirable features: (1) it is more economical to evaluate; (2) it is more portable; and (3) all spline fits are replaced by analytic functions. The new representation consists of a set of two coupled diabatic potential energy surfaces plus a coupling surface. It is suitable for dynamics calculations on both the electronic quenching and reaction processes in collisions of Na(3p2p) with H2. The new two-state representation was obtained by a three-step process from a modified eight-state diatomics-in-molecules (DIM) representation of Blais. The second step required the development of new dynamical methods. A formalism was developed for treating reactions with very general basis functions including electronically excited states. Our formalism is based on the generalized Newton, scattered wave, and outgoing wave variational principles that were used previously for reactive collisions on a single potential energy surface, and it incorporates three new features: (1) the basis functions include electronic degrees of freedom, as required to treat reactions involving electronic excitation and two or more coupled potential energy surfaces; (2) the primitive electronic basis is assumed to be diabatic, and it is not assumed that it diagonalizes the electronic Hamiltonian even asymptotically; and (3) contracted basis functions for vibrational-rotational-orbital degrees of freedom are included in a very general way, similar to previous prescriptions for locally adiabatic functions in various quantum scattering algorithms.

Formation of polarity convergences underlying shoot outgrowths

PubMed Central

Abley, Katie; Sauret-Güeto, Susanna; Marée, Athanasius FM; Coen, Enrico

2016-01-01

The development of outgrowths from plant shoots depends on formation of epidermal sites of cell polarity convergence with high intracellular auxin at their centre. A parsimonious model for generation of convergence sites is that cell polarity for the auxin transporter PIN1 orients up auxin gradients, as this spontaneously generates convergent alignments. Here we test predictions of this and other models for the patterns of auxin biosynthesis and import. Live imaging of outgrowths from kanadi1 kanadi2 Arabidopsis mutant leaves shows that they arise by formation of PIN1 convergence sites within a proximodistal polarity field. PIN1 polarities are oriented away from regions of high auxin biosynthesis enzyme expression, and towards regions of high auxin importer expression. Both expression patterns are required for normal outgrowth emergence, and may form part of a common module underlying shoot outgrowths. These findings are more consistent with models that spontaneously generate tandem rather than convergent alignments. DOI: http://dx.doi.org/10.7554/eLife.18165.001 PMID:27478985

Adiabatic/diabatic polarization beam splitter

DOEpatents

DeRose, Christopher; Cai, Hong

2017-09-12

The various presented herein relate to an on-chip polarization beam splitter (PBS), which is adiabatic for the transverse magnetic (TM) mode and diabatic for the transverse electric (TE) mode. The PBS comprises a through waveguide and a cross waveguide, wherein an electromagnetic beam comprising TE mode and TM mode components is applied to an input port of the through waveguide. The PBS can be utilized to separate the TE mode component from the TM mode component, wherein the TE mode component exits the PBS via an output port of the through waveguide, and the TM mode component exits the PBS via an output port of the cross waveguide. The PBS has a structure that is tolerant to manufacturing variations and exhibits high polarization extinction ratios over a wide bandwidth.

Widespread neural oscillations in the delta band dissociate rule convergence from rule divergence during creative idea generation.

PubMed

Boot, Nathalie; Baas, Matthijs; Mühlfeld, Elisabeth; de Dreu, Carsten K W; van Gaal, Simon

2017-09-01

Critical to creative cognition and performance is both the generation of multiple alternative solutions in response to open-ended problems (divergent thinking) and a series of cognitive operations that converges on the correct or best possible answer (convergent thinking). Although the neural underpinnings of divergent and convergent thinking are still poorly understood, several electroencephalography (EEG) studies point to differences in alpha-band oscillations between these thinking modes. We reason that, because most previous studies employed typical block designs, these pioneering findings may mainly reflect the more sustained aspects of creative processes that extend over longer time periods, and that still much is unknown about the faster-acting neural mechanisms that dissociate divergent from convergent thinking during idea generation. To this end, we developed a new event-related paradigm, in which we measured participants' tendency to implicitly follow a rule set by examples, versus breaking that rule, during the generation of novel names for specific categories (e.g., pasta, planets). This approach allowed us to compare the oscillatory dynamics of rule convergent and rule divergent idea generation and at the same time enabled us to measure spontaneous switching between these thinking modes on a trial-to-trial basis. We found that, relative to more systematic, rule convergent thinking, rule divergent thinking was associated with widespread decreases in delta band activity. Therefore, this study contributes to advancing our understanding of the neural underpinnings of creativity by addressing some methodological challenges that neuroscientific creativity research faces. Copyright © 2017 Elsevier Ltd. All rights reserved.

Modelling charge transfer reactions with the frozen density embedding formalism

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

Pavanello, Michele; Neugebauer, Johannes

2011-12-21

The frozen density embedding (FDE) subsystem formulation of density-functional theory is a useful tool for studying charge transfer reactions. In this work charge-localized, diabatic states are generated directly with FDE and used to calculate electronic couplings of hole transfer reactions in two {pi}-stacked nucleobase dimers of B-DNA: 5{sup '}-GG-3{sup '} and 5{sup '}-GT-3{sup '}. The calculations rely on two assumptions: the two-state model, and a small differential overlap between donor and acceptor subsystem densities. The resulting electronic couplings agree well with benchmark values for those exchange-correlation functionals that contain a high percentage of exact exchange. Instead, when semilocal GGA functionalsmore » are used the electronic couplings are grossly overestimated.« less

Genesis of Pre-Hurricane Felix (2007). Part 2; Warm Core Formation, Precipitation Evolution, and Predictability

NASA Technical Reports Server (NTRS)

Wang, zhuo; Montgomery M. T.; Dunkerton, T. J.

2010-01-01

This is the second of a two-part study examining the simulated formation of Atlantic Hurricane Felix (2007) in a cloud-representing framework. Here several open issues are addressed concerning the formation of the storm's warm core, the evolution and respective contribution of stratiform versus convective precipitation within the parent wave's pouch, and the sensitivity of the development pathway reported in Part I to different model physics options and initial conditions. All but one of the experiments include ice microphysics as represented by one of several parameterizations, and the partition of convective versus stratiform precipitation is accomplished using a standard numerical technique based on the high-resolution control experiment. The transition to a warm-core tropical cyclone from an initially cold-core, lower tropospheric wave disturbance is analyzed first. As part of this transformation process, it is shown that deep moist convection is sustained near the pouch center. Both convective and stratiform precipitation rates increase with time. While stratiform precipitation occupies a larger area even at the tropical storm stage, deep moist convection makes a comparable contribution to the total rain rate at the pregenesis stage, and a larger contribution than stratiform processes at the storm stage. The convergence profile averaged near the pouch center is found to become dominantly convective with increasing deep moist convective activity there. Low-level convergence forced by interior diabatic heating plays a key role in forming and intensifying the near-surface closed circulation, while the midlevel convergence associated with stratiform precipitation helps to increase the midlevel circulation and thereby contributes to the formation and upward extension of a tropospheric-deep cyclonic vortex. Sensitivity tests with different model physics options and initial conditions demonstrate a similar pregenesis evolution. These tests suggest that the genesis location of a tropical storm is largely controlled by the parent wave's critical layer, whereas the genesis time and intensity of the protovortex depend on the details of the mesoscale organization, which is less predictable. Some implications of the findings are discussed.

Visualization and flow boiling heat transfer of hydrocarbons in a horizontal tube

NASA Astrophysics Data System (ADS)

Yang, Zhuqiang; Bi, Qincheng; Guo, Yong; Liu, Zhaohui; Yan, Jianguo

2013-07-01

Visualizations of a specific hydrocarbon fuel in a horizontal tube with 2.0 mm inside diameter were investigated. The experiments were conducted at mass velocity of 213.4, 426.5 and 640.2 kg/ (m2ṡs), diabatic lengths of 140, 240 and 420 mm under the pressure from 2.0-2.7 MPa. In the sub-pressure conditions, bubbly, intermittent, stratified-wave, churn and annular flow patterns were observed. The frictional pressure drops were also measured to distinguish the patterns. The development of flow patterns and frictional pressure drop were positively related to the mass velocity and the heat flux. However, the diabatic length of the tube takes an important part in the process. The residence time of the fluid does not only affect the transition of the patterns but influence the composition of the fuel manifested by the fuel color and carbon deposit. The special observational phenomenon was obtained for the supercritical pressure fluid. The flow in the tube became fuzzier and pressure drop changed sharply near the pseudocritical point. The flow boiling heat transfer characteristics of the hydrocarbons were also discussed respectively. The curve of critical heat flux about onset of nucleate boiling was plotted with different mass velocities and diabatic tube lengths. And heat transfer characteristics of supercritical fuel were proved to be better than that in subcritical conditions.

Precipitation and Diabatic Heating Distributions from TRMM/GPM

NASA Astrophysics Data System (ADS)

Olson, W. S.; Grecu, M.; Wu, D.; Tao, W. K.; L'Ecuyer, T.; Jiang, X.

2016-12-01

The initial focus of our research effort was the development of a physically-based methodology for estimating 3D precipitation distributions from a combination of spaceborne radar and passive microwave radiometer observations. This estimation methodology was originally developed for applications to Global Precipitation Measurement (GPM) mission sensor data, but it has recently been adapted to Tropical Rainfall Measuring Mission (TRMM) Precipitation Radar and Microwave Imager observations. Precipitation distributions derived from the TRMM sensors are interpreted using cloud-system resolving model simulations to infer atmospheric latent+eddy heating (Q1-QR) distributions in the tropics and subtropics. Further, the estimates of Q1-QR are combined with estimates of radiative heating (QR), derived from TRMM Microwave Imager and Visible and Infrared Scanner data as well as environmental properties from NCEP reanalyses, to yield estimates of the large-scale total diabatic heating (Q1). A thirteen-year database of precipitation and diabatic heating is constructed using TRMM observations from 1998-2010 as part of NASA's Energy and Water cycle Study program. State-dependent errors in precipitation and heating products are evaluated by propagating the potential errors of a priori modeling assumptions through the estimation method framework. Knowledge of these errors is critical for determining the "closure" of global water and energy budgets. Applications of the precipitation/heating products to climate studies will be presented at the conference.

Photodynamics of oxybenzone sunscreen: Nonadiabatic dynamics simulations.

PubMed

Li, Chun-Xiang; Guo, Wei-Wei; Xie, Bin-Bin; Cui, Ganglong

2016-08-21

Herein we have used combined static electronic structure calculations and "on-the-fly" global-switching trajectory surface-hopping dynamics simulations to explore the photochemical mechanism of oxybenzone sunscreen. We have first employed the multi-configurational CASSCF method to optimize minima, conical intersections, and minimum-energy reaction paths related to excited-state intramolecular proton transfer (ESIPT) and excited-state decays in the (1)ππ(∗), (1)nπ(∗), and S0 states (energies are refined at the higher MS-CASPT2 level). According to the mapped potential energy profiles, we have identified two ultrafast excited-state deactivation pathways for the initially populated (1)ππ(∗) system. The first is the diabatic ESIPT process along the (1)ππ(∗) potential energy profile. The generated (1)ππ(∗) keto species then decays to the S0 state via the keto (1)ππ(∗)/gs conical intersection. The second is internal conversion to the dark (1)nπ(∗) state near the (1)ππ(∗) /(1)nπ(∗) crossing point in the course of the diabatic (1)ππ(∗) ESIPT process. Our following dynamics simulations have shown that the ESIPT and (1)ππ(∗) → S0 internal conversion times are 104 and 286 fs, respectively. Finally, our present work demonstrates that in addition to the ESIPT process and the (1)ππ(∗) → S0 internal conversion in the keto region, the (1)ππ(∗) → (1)nπ(∗) internal conversion in the enol region plays as well an important role for the excited-state relaxation dynamics of oxybenzone.

Photodynamics of oxybenzone sunscreen: Nonadiabatic dynamics simulations

NASA Astrophysics Data System (ADS)

Li, Chun-Xiang; Guo, Wei-Wei; Xie, Bin-Bin; Cui, Ganglong

2016-08-01

Herein we have used combined static electronic structure calculations and "on-the-fly" global-switching trajectory surface-hopping dynamics simulations to explore the photochemical mechanism of oxybenzone sunscreen. We have first employed the multi-configurational CASSCF method to optimize minima, conical intersections, and minimum-energy reaction paths related to excited-state intramolecular proton transfer (ESIPT) and excited-state decays in the 1ππ∗, 1nπ∗, and S0 states (energies are refined at the higher MS-CASPT2 level). According to the mapped potential energy profiles, we have identified two ultrafast excited-state deactivation pathways for the initially populated 1ππ∗ system. The first is the diabatic ESIPT process along the 1ππ∗ potential energy profile. The generated 1ππ∗ keto species then decays to the S0 state via the keto 1ππ∗/gs conical intersection. The second is internal conversion to the dark 1nπ∗ state near the 1ππ∗ /1nπ∗ crossing point in the course of the diabatic 1ππ∗ ESIPT process. Our following dynamics simulations have shown that the ESIPT and 1ππ∗ → S0 internal conversion times are 104 and 286 fs, respectively. Finally, our present work demonstrates that in addition to the ESIPT process and the 1ππ∗ → S0 internal conversion in the keto region, the 1ππ∗ → 1nπ∗ internal conversion in the enol region plays as well an important role for the excited-state relaxation dynamics of oxybenzone.

Interannual-to-decadal air-sea interactions in the tropical Atlantic region

NASA Astrophysics Data System (ADS)

Ruiz-Barradas, Alfredo

2001-09-01

The present research identifies modes of atmosphere-ocean interaction in the tropical Atlantic region and the mechanisms by which air-sea interactions influence the regional climate. Novelties of the present work are (1)the use of relevant ocean and atmosphere variables important to identity coupled variability in the system. (2)The use of new data sets, including realistic diabatic heating. (3)The study of interactions between ocean and atmosphere relevant at interannual-to-decadal time scales. Two tropical modes of variability are identified during the period 1958-1993, the Atlantic Niño mode and the Interhemispheric mode. Those modes have defined structures in both ocean and atmosphere. Anomalous sea surface temperatures and winds are associated to anomalous placement of the Intertropical Convergence Zone (ITCZ). They develop maximum amplitude during boreal summer and spring, respectively. The anomalous positioning of the ITCZ produces anomalous precipitation in some places like Nordeste, Brazil and the Caribbean region. Through the use of a diagnostic primitive equation model, it is found that the most important terms controlling local anomalous surface winds over the ocean are boundary layer temperature gradients and diabatic heating anomalies at low levels (below 780 mb). The latter is of particular importance in the deep tropics in producing the anomalous meridional response to the surface circulation. Simulated latent heat anomalies indicate that a thermodynamic feedback establishes positive feedbacks at both sides of the equator and west of 20°W in the deep tropics and a negative feedback in front of the north west coast of Africa for the Interhemispheric mode. This thermodynamic feedback only establishes negative feedbacks for the Atlantic Niño mode. Transients establish some connection between the tropical Atlantic and other basins. Interhemispheric gradients of surface temperature in the tropical Atlantic influence winds in the midlatitude North Atlantic but winds and heating of the midlatitude North Atlantic have little impact on the deep tropics. The remote influence of El Niño-Southern Oscillation in the tropical Atlantic, similar to the Interhemispheric mode, is the result of two mechanisms triggered by anomalous warming in the central and eastern tropical Pacific: enhancement of the Atlantic Walker circulation, and coupled intrusion of negative 200 mb geopotential height anomalies and negative sea level pressure anomalies that induce southwesterly surface wind anomalies in the northern tropical Atlantic.

Effects of radiation and turbulence on the diabatic heating and water budget of the stratiform region of a tropical cloud cluster

NASA Technical Reports Server (NTRS)

Churchill, Dean D.; Houze, Robert A., Jr.

1991-01-01

A twi-dimensional kinematic model has been used to diagnose the thermodynamic, water vapor, and hydrometeor fields of the stratiform clouds associated with a mesoscale tropical cloud cluster. The model incorporates ice- and water-cloud microphysics, visible and infrared radiation, and convective adjustment. It is intended to determine the relative contributions of radiation, mycrophysics, and turbulence to diabatic heating, and the effects that radiation has on the water budget of the cluster in the absence of dynamical interactions. The model has been initialized with thermodynamic fields and wind velocities diagnosed from a GATE tropical squall line. It is found that radiation does not directly affect the water budget of the stratiform region, and any radiative effect on hydrometeors must involve interaction with dynamics.

Atmospheric Diabatic Heating in Different Weather States and the General Circulation

NASA Technical Reports Server (NTRS)

Rossow, William B.; Zhang, Yuanchong; Tselioudis, George

2016-01-01

Analysis of multiple global satellite products identifies distinctive weather states of the atmosphere from the mesoscale pattern of cloud properties and quantifies the associated diabatic heating/cooling by radiative flux divergence, precipitation, and surface sensible heat flux. The results show that the forcing for the atmospheric general circulation is a very dynamic process, varying strongly at weather space-time scales, comprising relatively infrequent, strong heating events by ''stormy'' weather and more nearly continuous, weak cooling by ''fair'' weather. Such behavior undercuts the value of analyses of time-averaged energy exchanges in observations or numerical models. It is proposed that an analysis of the joint time-related variations of the global weather states and the general circulation on weather space-time scales might be used to establish useful ''feedback like'' relationships between cloud processes and the large-scale circulation.

A theoretical study of the dissociative recombination of SH+ with electrons through the 2Π states of SH.

PubMed

Kashinski, D O; Talbi, D; Hickman, A P; Di Nallo, O E; Colboc, F; Chakrabarti, K; Schneider, I F; Mezei, J Zs

2017-05-28

A quantitative theoretical study of the dissociative recombination of SH + with electrons has been carried out. Multireference, configuration interaction calculations were used to determine accurate potential energy curves for SH + and SH. The block diagonalization method was used to disentangle strongly interacting SH valence and Rydberg states and to construct a diabatic Hamiltonian whose diagonal matrix elements provide the diabatic potential energy curves. The off-diagonal elements are related to the electronic valence-Rydberg couplings. Cross sections and rate coefficients for the dissociative recombination reaction were calculated with a stepwise version of the multichannel quantum defect theory, using the molecular data provided by the block diagonalization method. The calculated rates are compared with the most recent measurements performed on the ion Test Storage Ring (TSR) in Heidelberg, Germany.

Quantum entanglement and quantum information in biological systems (DNA)

NASA Astrophysics Data System (ADS)

Hubač, Ivan; Švec, Miloslav; Wilson, Stephen

2017-12-01

Recent studies of DNA show that the hydrogen bonds between given base pairs can be treated as diabatic systems with spin-orbit coupling. For solid state systems strong diabaticity and spin-orbit coupling the possibility of forming Majorana fermions has been discussed. We analyze the hydrogen bonds in the base pairs in DNA from this perspective. Our analysis is based on a quasiparticle supersymmetric transformation which couples electronic and vibrational motion and includes normal coordinates and the corresponding momenta. We define qubits formed by Majorana fermions in the hydrogen bonds and also discuss the entangled states in base pairs. Quantum information and quantum entropy are introduced. In addition to the well-known classical information connected with the DNA base pairs, we also consider quantum information and show that the classical and quantum information are closely connected.

Zonally averaged model of dynamics, chemistry and radiation for the atmosphere

NASA Technical Reports Server (NTRS)

Tung, K. K.

1985-01-01

A nongeostrophic theory of zonally averaged circulation is formulated using the nonlinear primitive equations on a sphere, taking advantage of the more direct relationship between the mean meridional circulation and diabatic heating rate which is available in isentropic coordinates. Possible differences between results of nongeostrophic theory and the commonly used geostrophic formulation are discussed concerning: (1) the role of eddy forcing of the diabatic circulation, and (2) the nonlinear nearly inviscid limit vs the geostrophic limit. Problems associated with the traditional Rossby number scaling in quasi-geostrophic formulations are pointed out and an alternate, more general scaling based on the smallness of mean meridional to zonal velocities for a rotating planet is suggested. Such a scaling recovers the geostrophic balanced wind relationship for the mean zonal flow but reveals that the mean meridional velocity is in general ageostrophic.

Generalized shortcuts to adiabaticity and enhanced robustness against decoherence

NASA Astrophysics Data System (ADS)

Santos, Alan C.; Sarandy, Marcelo S.

2018-01-01

Shortcuts to adiabaticity provide a general approach to mimic adiabatic quantum processes via arbitrarily fast evolutions in Hilbert space. For these counter-diabatic evolutions, higher speed comes at higher energy cost. Here, the counter-diabatic theory is employed as a minimal energy demanding scheme for speeding up adiabatic tasks. As a by-product, we show that this approach can be used to obtain infinite classes of transitionless models, including time-independent Hamiltonians under certain conditions over the eigenstates of the original Hamiltonian. We apply these results to investigate shortcuts to adiabaticity in decohering environments by introducing the requirement of a fixed energy resource. In this scenario, we show that generalized transitionless evolutions can be more robust against decoherence than their adiabatic counterparts. We illustrate this enhanced robustness both for the Landau-Zener model and for quantum gate Hamiltonians.

Numerical experiments with a general circulation model concerning the stratospheric distribution of ozone

NASA Technical Reports Server (NTRS)

Kurzeja, R. J.; Haggard, K. V.; Grose, W. L.

1981-01-01

Three experiments have been performed using a three-dimensional, spectral quasi-geostrophic model in order to investigate the sensitivity of ozone transport to tropospheric orographic and thermal effects and to the zonal wind distribution. In the first experiment, the ozone distribution averaged over the last 30 days of a 60 day transport simulation was determined; in the second experiment, the transport simulation was repeated, but nonzonal orographic and thermal forcing was omitted; and in the final experiment, the simulation was conducted with the intensity and position of the stratospheric jets altered by addition of a Newtonian cooling term to the zonal-mean diabatic heating rate. Results of the three experiments are summarized by comparing the zonal-mean ozone distribution, the amplitude of eddy geopotential height, the zonal winds, and zonal-mean diabatic heating.

Influence of wave-front curvature on supercontinuum energy during filamentation of femtosecond laser pulses in water

NASA Astrophysics Data System (ADS)

Potemkin, F. V.; Mareev, E. I.; Smetanina, E. O.

2018-03-01

We demonstrate that using spatially divergent incident femtosecond 1240-nm laser pulses in water leads to an efficient supercontinuum generation in filaments. Optimal conditions were found when the focal plane is placed 100 -400 μ m before the water surface. Under sufficiently weak focusing conditions [numerical aperture (NA )<0.2 ] and low-energy laser pulses, the supercontinuum energy generated in divergent beams is higher than the supercontinuum energy generated in convergent beams. Analysis by means of the unidirectional pulse propagation equation shows a dramatic difference between filamentation scenarios of divergent and convergent beams, that explains corresponding features of the supercontinuum generation. Under strong focusing conditions (NA ⩾0.2 ) and high-energy laser pulses, the supercontinuum generation is suppressed for convergent beams in contrast to divergent beams that nevertheless are shown experimentally to allow supercontinuum generation. The presented technique of the supercontinuum generation in divergent beams in water is highly demanded in a development of femtosecond optical parametric amplifiers.

An Analysis of Numerical Weather Prediction of the Diabatic Rossby Vortex

DTIC Science & Technology

2014-06-01

Forecast SLP Mean and Spread ...............................................................................................148   2.   DRV02 72 Hour...ECMWF Ensemble Forecast SLP Mean and Spread ...............................................................................................149   3...DRV03 72 Hour ECMWF Ensemble Forecast SLP Mean and Spread

The Walker circulation, diabatic heating, and outgoing longwave radiation

NASA Astrophysics Data System (ADS)

Stechmann, S. N.; Ogrosky, H. R.

2014-12-01

For the tropical atmosphere on planetary scales, it is common to model the circulation using strong damping. Here, with new data analysis techniques, evidence suggests that damping can actually be neglected. Specifically, near the equator, the east--west overturning circulation is in agreement with the undamped wave response to atmospheric heating. To estimate the heating, satellite observations of outgoing longwave radiation (OLR) are used. Frequently OLR is used as a heuristic indicator of cloudiness. Here, the results further suggest that OLR variations are actually proportional to total diabatic heating variations, with a proportionality constant of 18 W m-2 (K/day)-1. While the agreement holds best over long time averages of years or decades, it also holds over shorter periods of one season or one month. Consequently, it is suggested that the strength of the Walker circulation -- and its evolution in time -- could be estimated using satellite data.

First-Principle Characterization for Singlet Fission Couplings.

PubMed

Yang, Chou-Hsun; Hsu, Chao-Ping

2015-05-21

The electronic coupling for singlet fission, an important parameter for determining the rate, has been found to be too small unless charge-transfer (CT) components were introduced in the diabatic states, mostly through perturbation or a model Hamiltonian. In the present work, the fragment spin difference (FSD) scheme was generalized to calculate the singlet fission coupling. The largest coupling strength obtained was 14.8 meV for two pentacenes in a crystal structure, or 33.7 meV for a transition-state structure, which yielded a singlet fission lifetime of 239 or 37 fs, generally consistent with experimental results (80 fs). Test results with other polyacene molecules are similar. We found that the charge on one fragment in the S1 diabatic state correlates well with FSD coupling, indicating the importance of the CT component. The FSD approach is a useful first-principle method for singlet fission coupling, without the need to include the CT component explicitly.

Three-dimensional evolution of water vapor distributions in the Northern Hemisphere stratosphere as observed by the MLS

NASA Technical Reports Server (NTRS)

Lahoz, W. A.; O'Neill, A.; Carr, E. S.; Harwood, R. S.; Froidevaux, L.; Read, W. G.; Waters, J. W.; Kumer, J. B.; Mergenthaler, J. L.; Roche, A. E.

1994-01-01

The three-dimensional evolution of stratospheric water vapor distributions observed by the Microwave Limb Sounder (MLS) during the period October 1991 - July 1992 is documented. The transport features inferred from the MLS water vapor distributions are corroborated using other dynamical fields, namely, nitrous oxide from the Cryogenic Limb Array Etalon Spectrometer instrument, analyzed winds from the U.K. Meteorological Office (UKMO), UKMO-derived potential vorticity, and the diabatic heating field. By taking a vortex-centered view and an along-track view, the authors observe in great detail the vertical and horizontal structure of the northern winter stratosphere. It is demonstrated that the water vapor distributions show clear signatures of the effects of diabatic descent through isentropic surfaces and quasi-horizontal transport along isentropic surfaces, and that the large-scale winter flow is organized by the interaction between the westerly polar vortex and the Aleutian high.

Laboratory Studies of Anomalous Entrainment in Cumulus Cloud Flows

NASA Astrophysics Data System (ADS)

Diwan, Sourabh S.; Narasimha, Roddam; Bhat, G. S.; Sreenivas, K. R.

2011-12-01

Entrainment in cumulus clouds has been a subject of investigation for the last sixty years, and continues to be a central issue in current research. The development of a laboratory facility that can simulate cumulus cloud evolution enables us to shed light on the problem. The apparatus for the purpose is based on a physical model of cloud flow as a plume with off-source diabatic heating that is dynamically similar to the effect of latent-heat release in natural clouds. We present a critical review of the experimental data so far obtained in such facilities on the variation of the entrainment coefficient in steady diabatic jets and plumes. Although there are some unexplained differences among different data sets, the dominant trend of the results compares favourably with recent numerical simulations on steady-state deep convection, and helps explain certain puzzles in the fluid dynamics of clouds.

Two-phase flow patterns in adiabatic and diabatic corrugated plate gaps

NASA Astrophysics Data System (ADS)

Polzin, A.-E.; Kabelac, S.; de Vries, B.

2016-09-01

Correlations for two-phase heat transfer and pressure drop can be improved considerably, when they are adapted to specific flow patterns. As plate heat exchangers find increasing application as evaporators and condensers, there is a need for flow pattern maps for corrugated plate gaps. This contribution presents experimental results on flow pattern investigations for such a plate heat exchanger background, using an adiabatic visualisation setup as well as a diabatic setup. Three characteristic flow patterns were observed in the considered range of two-phase flow: bubbly flow, film flow and slug flow. The occurrence of these flow patterns is a function of mass flux, void fraction, fluid properties and plate geometry. Two different plate geometries having a corrugation angle of 27° and 63°, respectively and two different fluids (water/air and R365mfc liquid/vapor) have been analysed. A flow pattern map using the momentum flux is presented.

Diabatic heating rate estimates from European Centre for Medium-Range Weather Forecasts analyses

NASA Technical Reports Server (NTRS)

Christy, John R.

1991-01-01

Vertically integrated diabatic heating rate estimates (H) calculated from 32 months of European Center for Medium-Range Weather Forecasts daily analyses (May 1985-December 1987) are determined as residuals of the thermodynamic equation in pressure coordinates. Values for global, hemispheric, zonal, and grid point H are given as they vary over the time period examined. The distribution of H is compared with previous results and with outgoing longwave radiation (OLR) measurements. The most significant negative correlations between H and OLR occur for (1) tropical and Northern-Hemisphere mid-latitude oceanic areas and (2) zonal and hemispheric mean values for periods less than 90 days. Largest positive correlations are seen in periods greater than 90 days for the Northern Hemispheric mean and continental areas of North Africa, North America, northern Asia, and Antarctica. The physical basis for these relationships is discussed. An interyear comparison between 1986 and 1987 reveals the ENSO signal.

Microwave (SSM/I) Estimates of the Precipitation Rate to Improve Numerical Atmospheric Model Forecasts

NASA Technical Reports Server (NTRS)

Raymond, William H.; Olson, William S.

1990-01-01

Delay in the spin-up of precipitation early in numerical atmospheric forecasts is a deficiency correctable by diabatic initialization combined with diabatic forcing. For either to be effective requires some knowledge of the magnitude and vertical placement of the latent heating fields. Until recently the best source of cloud and rain water data was the remotely sensed vertical integrated precipitation rate or liquid water content. Vertical placement of the condensation remains unknown. Some information about the vertical distribution of the heating rates and precipitating liquid water and ice can be obtained from retrieval techniques that use a physical model of precipitating clouds to refine and improve the interpretation of the remotely sensed data. A description of this procedure and an examination of its 3-D liquid water products, along with improved modeling methods that enhance or speed-up storm development is discussed.

Control of photodissociation and photoionization of the NaI molecule by dynamic Stark effect.

PubMed

Han, Yong-Chang; Yuan, Kai-Jun; Hu, Wen-Hui; Cong, Shu-Lin

2009-01-28

The diabatic photodissociation and photoionization processes of the NaI molecule are studied theoretically using the quantum wave packet method. A pump laser pulse is used to prepare a dissociation wave packet that propagates through both the ionic channel (NaI-->Na(+)+I(-)) and the covalent channel (NaI-->Na+I). A Stark pulse is used to control the diabatic dissociation dynamics and a probe pulse is employed to ionize the products from the two channels. Based on the first order nonresonant nonperturbative dynamic Stark effect, the dissociation probabilities and the branching ratio of the products from the two channels can be controlled. Moreover the final photoelectron kinetic energy distribution can also be affected by the Stark pulse. The influences of the delay time, intensity, frequency, and carrier-envelope phase of the Stark pulse on the dissociation and ionization dynamics of the NaI molecule are discussed in detail.

Diabatic Initialization of Mesoscale Models in the Southeastern United States: Can 0 to 12h Warm Season QPF be Improved?

NASA Technical Reports Server (NTRS)

Lapenta, William M.; Bradshaw, Tom; Burks, Jason; Darden, Chris; Dembek, Scott

2003-01-01

It is well known that numerical warm season quantitative precipitation forecasts lack significant skill for numerous reasons. Some are related to the model--it may lack physical processes required to realistically simulate convection or the numerical algorithms and dynamics employed may not be adequate. Others are related to initialization-mesoscale features play an important role in convective initialization and atmospheric observation systems are incapable of properly depicting the three-dimensional stability structure at the mesoscale. The purpose of this study is to determine if a mesoscale model initialized with a diabatic initialization scheme can improve short-term (0 to 12h) warm season quantitative precipitation forecasts in the Southeastern United States. The Local Analysis and Prediction System (LAPS) developed at the Forecast System Laboratory is used to diabatically initialize the Pennsylvania State University/National center for Atmospheric Research (PSUNCAR) Mesoscale Model version 5 (MM5). The SPORT Center runs LAPS operationally on an hourly cycle to produce analyses on a 15 km covering the eastern 2/3 of the United States. The 20 km National Centers for Environmental Prediction (NCEP) Rapid Update Cycle analyses are used for the background fields. Standard observational data are acquired from MADIS with GOES/CRAFT Nexrad data acquired from in-house feeds. The MM5 is configured on a 140 x 140 12 km grid centered on Huntsville Alabama. Preliminary results indicate that MM5 runs initialized with LAPS produce improved 6 and 12h QPF threat scores compared with those initialized with the NCEP RUC.

An Assessment of the Ozone Loss During the 1999-2000 SOLVE Campaign

NASA Technical Reports Server (NTRS)

Schoeberl, M. R.; Newman, P. A.; Lait, L. R.; McGee, T.; Burris, J.; Browell, E. V.; Richard, E.; VonderGathen, P.; Beveliaqua, R.; Mikkelsen, I. S.;

A TABULAR PRESENTATION OF THE SURFACE BOUNDARY LAYER MODELS OF WEBB, BUSINGER, AND PANOFSKY.

DTIC Science & Technology

methods. The models are presented in tabular form in terms of diabatic wind influence function , the gradient stability ratio and a universal function that corrects for thermal stratification in unstable air. (Author)

Ab initio quantum chemical calculation of electron transfer matrix elements for large molecules

NASA Astrophysics Data System (ADS)

Zhang, Linda Yu; Friesner, Richard A.; Murphy, Robert B.

1997-07-01

Using a diabatic state formalism and pseudospectral numerical methods, we have developed an efficient ab initio quantum chemical approach to the calculation of electron transfer matrix elements for large molecules. The theory is developed at the Hartree-Fock level and validated by comparison with results in the literature for small systems. As an example of the power of the method, we calculate the electronic coupling between two bacteriochlorophyll molecules in various intermolecular geometries. Only a single self-consistent field (SCF) calculation on each of the monomers is needed to generate coupling matrix elements for all of the molecular pairs. The largest calculations performed, utilizing 1778 basis functions, required ˜14 h on an IBM 390 workstation. This is considerably less cpu time than would be necessitated with a supermolecule adiabatic state calculation and a conventional electronic structure code.

Energies and excited-state dynamics of 1Bu+, 1Bu- and 3Ag- states of carotenoids bound to LH2 antenna complexes from purple photosynthetic bacteria

NASA Astrophysics Data System (ADS)

Christiana, Rebecca; Miki, Takeshi; Kakitani, Yoshinori; Aoyagi, Shiho; Koyama, Yasushi; Limantara, Leenawaty

2009-10-01

Time-resolved pump-probe stimulated-emission and transient-absorption spectra were recorded after excitation with ˜30 fs pulses to the 1Bu+(0) and optically-forbidden diabatic levels of carotenoids, neurosporene, spheroidene and lycopene having n = 9-11 double bonds, bound to LH2 antenna complexes from Rhodobacter sphaeroides G1C, 2.4.1 and Rhodospirillum molischianum. The low-energy shift of stimulated emission from the covalent 1Bu-(0) and 3Ag-(0) levels slightly larger than that from the ionic 1Bu+(0) state suggests the polarization, whereas more efficient triplet generation suggests the twisting of the conjugated chain in Cars bound to the LH2 complexes, when compared to Cars free in solution.

Common Core State Standards for ELA/Literacy and Next Generation Science Standards: Convergences and Discrepancies Using Argument as an Example

ERIC Educational Resources Information Center

Lee, Okhee

2017-01-01

As the Common Core State Standards (CCSS) for English language arts (ELA)/literacy and the Next Generation Science Standards (NGSS) highlight connections across subject areas, convergences and discrepancies come into view. As a prominent example, this article focuses on how the CCSS and the NGSS treat "argument," especially in Grades…

Two-state model based on the block-localized wave function method

NASA Astrophysics Data System (ADS)

Mo, Yirong

2007-06-01

The block-localized wave function (BLW) method is a variant of ab initio valence bond method but retains the efficiency of molecular orbital methods. It can derive the wave function for a diabatic (resonance) state self-consistently and is available at the Hartree-Fock (HF) and density functional theory (DFT) levels. In this work we present a two-state model based on the BLW method. Although numerous empirical and semiempirical two-state models, such as the Marcus-Hush two-state model, have been proposed to describe a chemical reaction process, the advantage of this BLW-based two-state model is that no empirical parameter is required. Important quantities such as the electronic coupling energy, structural weights of two diabatic states, and excitation energy can be uniquely derived from the energies of two diabatic states and the adiabatic state at the same HF or DFT level. Two simple examples of formamide and thioformamide in the gas phase and aqueous solution were presented and discussed. The solvation of formamide and thioformamide was studied with the combined ab initio quantum mechanical and molecular mechanical Monte Carlo simulations, together with the BLW-DFT calculations and analyses. Due to the favorable solute-solvent electrostatic interaction, the contribution of the ionic resonance structure to the ground state of formamide and thioformamide significantly increases, and for thioformamide the ionic form is even more stable than the covalent form. Thus, thioformamide in aqueous solution is essentially ionic rather than covalent. Although our two-state model in general underestimates the electronic excitation energies, it can predict relative solvatochromic shifts well. For instance, the intense π →π* transition for formamide upon solvation undergoes a redshift of 0.3eV, compared with the experimental data (0.40-0.5eV).

The neglected Indo-Gangetic Plains low-level jet and its importance for moisture transport and precipitation during the peak summer monsoon

NASA Astrophysics Data System (ADS)

Acosta, R. P.; Huber, M.

2017-08-01

Accurately simulating the Indo-Asian monsoon (IAM) using atmospheric general circulation models (AGCMs) is challenging but crucial. This study uses reanalysis products European Centre of Medium-Range Forecast Interim reanalysis, Japanese Reanalysis year 55, and High Asia Reanalysis to highlight an easterly, low-level barrier jet along the Indo-Gangetic Plain (referred from here as IG LLJ), which we identify as the primary moisture transport mechanism for the northeastern branch of the IAM. We show that the NCAR family of AGCMs (Community Atmospheric Model (CAM)) does not capture this circulation until 1/2° or greater spatial horizontal resolution is used. The IG LLJ develops due to a persistent low-pressure system centered over the Ganges basin and is enhanced by the Himalayas. Using diabatic heating rates and the moist Froude number as diagnostics, we find that in CAM, this branch of the IAM displays two different dynamical regimes as a function of resolution. At low resolution, the atmosphere near the Himalayas is statically unstable, diabatic heating is strong, and the moisture flow is southwesterly from the Arabian Sea and moves over the terrain (unblocked). At high resolution, the moist static stability near the Himalayan Mountains is stable, diabatic heating is weak, and the flow primarily enters easterly from the Bay of Bengal and moves parallel to the terrain (blocked). During the summer season, the low-resolution CAM is locked into the unblocked mode, which has serious implications for interpreting topography-monsoon interactions. For a broader context, we demonstrate that more than half of the CMIP5 models do not capture the IG LLJ, which further highlights model-data mismatch across the IAM region.

Nonlinear optical detection of electron transfer adiabaticity in metal polypyridyl complexes.

PubMed

Miller, Stephen A; Moran, Andrew M

2010-02-11

Nonlinear optical signatures of electron transfer (ET) adiabaticity are investigated in a prototypical metal polypyridyl system, Os(II)(bpy)(3), known to possess large interligand couplings. Together with a theoretical model, transient absorption anisotropy (TAA) experiments show that field-matter interactions occur with diabatic basis states despite these large couplings. In addition, activated and activationless interligand ET mechanisms are distinguished with a series of TAA experiments in which the pump pulse frequency is tuned over a wide range. At lower pump frequencies, activated interligand ET, which occurs with a time constant of approximately 600 fs, is the dominant mechanism. However, an activationless mechanism becomes most prominent when the pump pulse is tuned by only 800 cm(-1) to higher frequency. This sensitivity of the ET mechanism to the pump frequency agrees with earlier experimental work that estimated an activation energy barrier of 875 cm(-1). The premise of signal interpretation in this paper is that the basis states appropriate for modeling nonradiative relaxation also govern the optical response. Model calculations suggest that optical nonlinearities corresponding to diabatic and adiabatic bases are readily distinguished with TAA experiments. In the diabatic basis, field-matter interaction sequences are restricted to terms in which the pump and probe pulses interact with the same transition dipoles, whereas the adiabatic basis imposes no such restriction and supports a class of coherent cross terms in the nonlinear response function. It is suggested that TAA should be preferred to alternative methods of studying ET adiabaticity that vary solvents and/or temperature. Altering the solvent, for example, generally also impacts solvent reorganization energies and the free energies of the donor and acceptor states. Parallels are discussed between the present work and research aimed at understanding energy transfer mechanisms in molecular aggregates.

An assessment of satellite temperature distributions used to derive the net diabatic transport for zonally averaged models of the middle atmosphere

NASA Technical Reports Server (NTRS)

Remsberg, Ellis E.; Bhatt, Praful P.; Miles, Thomas

1994-01-01

Determinations of the zonally averaged and diabatically derived residual mean circulation (RMC) are particularly sensitive to the assumed zonal mean temperature distribution used as input. Several different middle atmosphere satellite temperature distributions have been employed in models and are compared here: a 4-year (late 1978 to early 1982) National Meteorological Center (NMC) climatology, the Barnett and Corney (or BC) climatology, and the 7 months of Nimbus 7 limb infrared monitor of the stratosphere (LIMS) temperatures. All three climatologies are generally accurate below the 10 hPa level, but there are systematic differences between them of up to +/-5 K in the upper stratosphere and lower mesosphere. The NMC/LIMS differences are evaluated using time series of rocketsonde and reconstructed satellite temperatures at station locations. Much of those biases can be explained by the differing vertical resolutions for the satellite-derived temperatures; the time series of reconstructed LIMS profiles have higher resolution and are more accurate. Because the LIMS temperatures are limited to just two full seasons, one cannot obtain monthly RMCs from them for an annual model calculation. Two alternate monthly climatologies are examined briefly: the 4-year Nimbus 7 stratospheric and mesospheric sounder (SAMS) temperatures and for the mesosphere the distribution from the Solar Mesosphere Explorer (SME), both of which are limb viewers of medium vertical resolution. There are also differences of the order of +/-5 K for those data sets. It is concluded that a major source of error in the determination of diabatic RMCs is a persistent pattern of temperature bias whose characteristics vary according to the vertical resolution of each individual climatology.

Coupled potential energy surface for the F(2P)+CH4→HF+CH3 entrance channel and quantum dynamics of the CH4·F- photodetachment.

PubMed

Westermann, Till; Eisfeld, Wolfgang; Manthe, Uwe

2013-07-07

An approach to construct vibronically and spin-orbit coupled diabatic potential energy surfaces (PESs) which describe all three relevant electronic states in the entrance channels of the X(P) + CH4 →HX + CH3 reactions (with X=F((2)P), Cl((2)P), or O((3)P)) is introduced. The diabatization relies on the permutational symmetry present in the methane molecule and results in diabatic states which transform as the three p orbitals of the X atom. Spin-orbit coupling is easily and accurately included using the atomic spin-orbit coupling matrix of the isolated X atom. The method is applied to the F + CH4 system obtaining an accurate PES for the entrance channel based on ab initio multi-reference configuration interaction (MRCI) calculations. Comparing the resulting PESs with spin-orbit MRCI calculations, excellent agreement is found for the excited electronic states at all relevant geometries. The photodetachment spectrum of CH4·F(-) is investigated via full-dimensional (12D) quantum dynamics calculations on the coupled PESs using the multi-layer multi-configurational time-dependent Hartree approach. Extending previous work [J. Palma and U. Manthe, J. Chem. Phys. 137, 044306 (2012)], which was restricted to the dynamics on a single adiabatic PES, the contributions of the electronically excited states to the photodetachment spectrum are calculated and compared to experiment. Considering different experimental setups, good agreement between experiment and theory is found. Addressing questions raised in the previous work, the present dynamical calculations show that the main contribution to the second peak in the photodetachment spectrum results from electron detachment into the electronically excited states of the CH4F complex.

Character convergence under competition for nutritionally essential resources.

PubMed

Fox, Jeremy W; Vasseur, David A

2008-11-01

Resource competition is thought to drive divergence in resource use traits (character displacement) by generating selection favoring individuals able to use resources unavailable to others. However, this picture assumes nutritionally substitutable resources (e.g., different prey species). When species compete for nutritionally essential resources (e.g., different nutrients), theory predicts that selection drives character convergence. We used models of two species competing for two essential resources to address several issues not considered by existing theory. The models incorporated either slow evolutionary change in resource use traits or fast physiological or behavioral change. We report four major results. First, competition always generates character convergence, but differences in resource requirements prevent competitors from evolving identical resource use traits. Second, character convergence promotes coexistence. Competing species always attain resource use traits that allow coexistence, and adaptive trait change stabilizes the ecological equilibrium. In contrast, adaptation in allopatry never preadapts species to coexist in sympatry. Third, feedbacks between ecological dynamics and trait dynamics lead to surprising dynamical trajectories such as transient divergence in resource use traits followed by subsequent convergence. Fourth, under sufficiently slow trait change, ecological dynamics often drive one of the competitors to near extinction, which would prevent realization of long-term character convergence in practice.

Assimilation of GOES-Derived Cloud Fields Into MM5

NASA Astrophysics Data System (ADS)

Biazar, A. P.; Doty, K. G.; McNider, R.

2007-12-01

This approach for the assimilation of GOES-derived cloud data into an atmospheric model (the Fifth-Generation Pennsylvania State University-National Center for Atmospheric Research Mesoscale Model, or MM5) was performed in two steps. In the first step, multiple linear regression equations were developed using a control MM5 simulation to develop relationships for several dependent variables in model columns that had one or more layers of clouds. In the second step, the regression equations were applied during an MM5 simulation with assimilation in which the hourly GOES satellite data were used to determine the cloud locations and some of the cloud properties, but with all the other variables being determined by the model data. The satellite-derived fields used were shortwave cloud albedo and cloud top pressure. Ten multiple linear regression equations were developed for the following dependent variables: total cloud depth, number of cloud layers, depth of the layer that contains the maximum vertical velocity, the maximum vertical velocity, the height of the maximum vertical velocity, the estimated 1-h stable (i.e., grid scale) precipitation rate, the estimated 1-h convective precipitation rate, the height of the level with the maximum positive diabatic heating, the magnitude of the maximum positive diabatic heating, and the largest continuous layer of upward motion. The horizontal components of the divergent wind were adjusted to be consistent with the regression estimate of the maximum vertical velocity. The new total horizontal wind field with these new divergent components was then used to nudge an ongoing MM5 model simulation towards the target vertical velocity. Other adjustments included diabatic heating and moistening at specified levels. Where the model simulation had clouds when the satellite data indicated clear conditions, procedures were taken to remove or diminish the errant clouds. The results for the period of 0000 UTC 28 June - 0000 UTC 16 July 1999 for both a continental 32-km grid and an 8-km grid over the Southeastern United States indicate a significant improvement in the cloud bias statistics. The main improvement was the reduction of high bias values that indicated times and locations in the control run when there were model clouds but when the satellite indicated clear conditions. The importance of this technique is that it has been able to assimilate the observed clouds in the model in a dynamically sustainable manner. Acknowledgments. This work was partially funded by the following grants: a GEWEX grant from NASA , the Cooperative Agreement between the University of Alabama in Huntsville and the Minerals Management Service on Gulf of Mexico Issues, a NASA applications grant, and a NSF grant.

A case study of microphysical structures and hydrometeor phase in convection using radar Doppler spectra at Darwin, Australia

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

Riihimaki, Laura D.; Comstock, Jennifer M.; Luke, Edward

To understand the microphysical processes that impact diabatic heating and cloud lifetimes in convection, we need to characterize the spatial distribution of supercooled liquid water. To address this observational challenge, vertically pointing active sensors at the Darwin Atmospheric Radiation Measurement (ARM) site are used to classify cloud phase within a deep convective cloud in a shallow to deep convection transitional case. The cloud cannot be fully observed by a lidar due to signal attenuation. Thus we develop an objective method for identifying hydrometeor classes, including mixed-phase conditions, using k-means clustering on parameters that describe the shape of the Doppler spectramore » from vertically pointing Ka band cloud radar. This approach shows that multiple, overlapping mixed-phase layers exist within the cloud, rather than a single region of supercooled liquid, indicating complexity to how ice growth and diabatic heating occurs in the vertical structure of the cloud.« less

Evaluation of Boreal Summer Monsoon Intraseasonal Variability in the GASS-YOTC Multi-Model Physical Processes Experiment

NASA Astrophysics Data System (ADS)

Mani, N. J.; Waliser, D. E.; Jiang, X.

2014-12-01

While the boreal summer monsoon intraseasonal variability (BSISV) exerts profound influence on the south Asian monsoon, the capability of present day dynamical models in simulating and predicting the BSISV is still limited. The global model evaluation project on vertical structure and diabatic processes of the Madden Julian Oscillations (MJO) is a joint venture, coordinated by the Working Group on Numerical Experimentation (WGNE) MJO Task Force and GEWEX Atmospheric System Study (GASS) program, for assessing the model deficiencies in simulating the ISV and for improving our understanding of the underlying processes. In this study the simulation of the northward propagating BSISV is investigated in 26 climate models with special focus on the vertical diabatic heating structure and clouds. Following parallel lines of inquiry as the MJO Task Force has done with the eastward propagating MJO, we utilize previously proposed and newly developed model performance metrics and process diagnostics and apply them to the global climate model simulations of BSISV.

Landau-Zener transitions and Dykhne formula in a simple continuum model

NASA Astrophysics Data System (ADS)

Dunham, Yujin; Garmon, Savannah

The Landau-Zener model describing the interaction between two linearly driven discrete levels is useful in describing many simple dynamical systems; however, no system is completely isolated from the surrounding environment. Here we examine a generalizations of the original Landau-Zener model to study simple environmental influences. We consider a model in which one of the discrete levels is replaced with a energy continuum, in which we find that the survival probability for the initially occupied diabatic level is unaffected by the presence of the continuum. This result can be predicted by assuming that each step in the evolution for the diabatic state evolves independently according to the Landau-Zener formula, even in the continuum limit. We also show that, at least for the simplest model, this result can also be predicted with the natural generalization of the Dykhne formula for open systems. We also observe dissipation as the non-escape probability from the discrete levels is no longer equal to one.

Stratospheric warmings during February and March 1993

NASA Technical Reports Server (NTRS)

Manney, G. L.; Zurek, R. W.; O'Neill, A.; Swinbank, R.; Kumer, J. B.; Mergenthaler, J. L.; Roche, A. E.

1994-01-01

Two stratospheric warmings during February and March 1993 are described using United Kingdom Meteorological Office (UKMO) analyses, calculated potential vorticity (PV) and diabetic heating, and N2O observed by the Cryogenic Limb Array Etalon Spectrometer (CLAES) instrument on the Upper Atmosphere Research Satellite (UARS). The first warming affected temperatures over a larger region, while the second produced a larger region of reversed zonal winds. Tilted baroclinic zones formed in the temperature field, and the polar vortex tilted westward with height. Narrow tongues of high PV and low N2O were drawn off the polar vortex, and irreversibly mixed. Tongues of material were drawn from low latitudes into the region between the polar vortex and the anticyclone; diabatic descent was also strongest in this region. Increased N2O over a broad region near the edge of the polar vortex indicates the importance of horizontal transport. N2O decreased in the vortex, consistent with enhanced diabatic descent during the warmings.

Large differences in the diabatic heat budget of the tropical UTLS in reanalyses

NASA Astrophysics Data System (ADS)

Wright, J. S.; Fueglistaler, S.

2013-04-01

We present the time mean heat budgets of the tropical upper troposphere (UT) and lower stratosphere (LS) as simulated by five reanalysis models: MERRA, ERA-Interim, CFSR, JRA-25/JCDAS, and NCEP/NCAR. The simulated diabatic heat budget in the tropical UTLS differs significantly from model to model, with substantial implications for representations of transport and mixing. Large differences are apparent both in the net heat budget and in all comparable individual components, including latent heating, heating due to radiative transfer, and heating due to parameterised vertical mixing. We describe and discuss the most pronounced differences. Although they may be expected given difficulties in representing moist convection in models, the discrepancies in latent heating are still disturbing. We pay particular attention to discrepancies in radiative heating (which may be surprising given the strength of observational constraints on temperature and tropospheric water vapour) and discrepancies in heating due to turbulent mixing (which have received comparatively little attention).

Isentropic Transport of Ozone Across the Tropopause on 345K

NASA Astrophysics Data System (ADS)

Jing, P.; Cunnold, D.

2002-05-01

Quantifying the transport of ozone from the stratosphere to the troposphere has been a challenge for many years. There are two types of cross-tropopause transport: the vertical diabatic transport and the quasi-horizontal isentropic transport. Because isentropic transport generally occurs more frequently than diabatic transport [Chen, 1995], it is a potentially important path for ozone to exchange between the stratosphere and the troposphere and to influence the chemistry in both regions. Based on the technique of contour advection, a method is developed to quantify the isentropic transport of ozone across the tropopause on the isentropic surface of 345K for the year 1990. This study employs the GSFC Data Assimilation Office assimilated products. It is shown that isentropic transport of ozone is a two-way process, but the annually integrated isentropic mass flux of ozone across the tropopause is directed from the stratosphere into the troposphere. The seasonality of the isentropic transport of ozone is also analyzed.

Signature of nonadiabatic coupling in excited-state vibrational modes.

PubMed

Soler, Miguel A; Nelson, Tammie; Roitberg, Adrian E; Tretiak, Sergei; Fernandez-Alberti, Sebastian

2014-11-13

Using analytical excited-state gradients, vibrational normal modes have been calculated at the minimum of the electronic excited-state potential energy surfaces for a set of extended conjugated molecules with different coupling between them. Molecular model systems composed of units of polyphenylene ethynylene (PPE), polyphenylenevinylene (PPV), and naphthacene/pentacene (NP) have been considered. In all cases except the NP model, the influence of the nonadiabatic coupling on the excited-state equilibrium normal modes is revealed as a unique highest frequency adiabatic vibrational mode that overlaps with the coupling vector. This feature is removed by using a locally diabatic representation in which the effect of NA interaction is removed. Comparison of the original adiabatic modes with a set of vibrational modes computed in the locally diabatic representation demonstrates that the effect of nonadiabaticity is confined to only a few modes. This suggests that the nonadiabatic character of a molecular system may be detected spectroscopically by identifying these unique state-specific high frequency vibrational modes.

Globally linearized control on diabatic continuous stirred tank reactor: a case study.

PubMed

Jana, Amiya Kumar; Samanta, Amar Nath; Ganguly, Saibal

2005-07-01

This paper focuses on the promise of globally linearized control (GLC) structure in the realm of strongly nonlinear reactor system control. The proposed nonlinear control strategy is comprised of: (i) an input-output linearizing state feedback law (transformer), (ii) a state observer, and (iii) an external linear controller. The synthesis of discrete-time GLC controller for single-input single-output diabatic continuous stirred tank reactor (DCSTR) has been studied first, followed by the synthesis of feedforward/feedback controller for the same reactor having dead time in process as well as in disturbance. Subsequently, the multivariable GLC structure has been designed and then applied on multi-input multi-output DCSTR system. The simulation study shows high quality performance of the derived nonlinear controllers. The better-performed GLC in conjunction with reduced-order observer has been compared with the conventional proportional integral controller on the example reactor and superior performance has been achieved by the proposed GLC control scheme.

ExoMol line lists XXVIII: The rovibronic spectrum of AlH

NASA Astrophysics Data System (ADS)

Yurchenko, Sergei N.; Williams, Henry; Leyland, Paul C.; Lodi, Lorenzo; Tennyson, Jonathan

2018-06-01

A new line list for AlH is produced. The WYLLoT line list spans two electronic states X 1Σ+ and A 1Π. A diabatic model is used to model the shallow potential energy curve of the A 1Π state, which has a strong pre-dissociative character with only two bound vibrational states. Both potential energy curves are empirical and were obtained by fitting to experimentally derived energies of the X 1Σ+ and A 1Π electronic states using the diatomic nuclear motion codes DPOTFIT and DUO. High temperature line lists plus partition functions and lifetimes for three isotopologues 27AlH, 27AlD and 26AlH were generated using ab initio dipole moments. The line lists cover both the X-X and A-X systems and are made available in electronic form at the CDS and ExoMol databases.

Analytical optimal pulse shapes obtained with the aid of genetic algorithms

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

Guerrero, Rubén D., E-mail: rdguerrerom@unal.edu.co; Arango, Carlos A.; Reyes, Andrés

2015-09-28

We propose a methodology to design optimal pulses for achieving quantum optimal control on molecular systems. Our approach constrains pulse shapes to linear combinations of a fixed number of experimentally relevant pulse functions. Quantum optimal control is obtained by maximizing a multi-target fitness function using genetic algorithms. As a first application of the methodology, we generated an optimal pulse that successfully maximized the yield on a selected dissociation channel of a diatomic molecule. Our pulse is obtained as a linear combination of linearly chirped pulse functions. Data recorded along the evolution of the genetic algorithm contained important information regarding themore » interplay between radiative and diabatic processes. We performed a principal component analysis on these data to retrieve the most relevant processes along the optimal path. Our proposed methodology could be useful for performing quantum optimal control on more complex systems by employing a wider variety of pulse shape functions.« less

Negligible shift of 3Ag- potential in longer-chain carotenoids as revealed by a single persistent peak of 3Ag-→1Ag- stimulated emission followed by 3Ag-←1Ag- transient-absorption

NASA Astrophysics Data System (ADS)

Li, Chunyong; Miki, Takeshi; Kakitani, Yoshinori; Koyama, Yasushi; Nagae, Hiroyoshi

2007-12-01

Upon excitation of lycopene, anhydrorhodovibrin or spirilloxanthin to the 1Bu+(0) state, stimulated emission followed by transient-absorption was observed as a single peak with the 3Ag-(0) energy that had been determined by measurement of resonance-Raman excitation profiles. This observation was explained in terms of negligible shift of the 3Ag- potential, in reference to the 1Ag- potential, where only the 3Ag-(υ)→1Ag-(υ) emission and the 3Ag-(υ)←1Ag-(υ) absorption become allowed during the vibrational relaxation of υ = 2 → 1 → 0, starting from the 3Ag-(2) level generated by diabatic internal conversion from the 1Bu+(0) level, in anhydrorhodovibrin, for example.

Bond angle variations in XH3 [X = N, P, As, Sb, Bi]: the critical role of Rydberg orbitals exposed using a diabatic state model.

PubMed

Reimers, Jeffrey R; McKemmish, Laura K; McKenzie, Ross H; Hush, Noel S

2015-10-14

Ammonia adopts sp(3) hybridization (HNH bond angle 108°) whereas the other members of the XH3 series PH3, AsH3, SbH3, and BiH3 instead prefer octahedral bond angles of 90-93°. We use a recently developed general diabatic description for closed-shell chemical reactions, expanded to include Rydberg states, to understand the geometry, spectroscopy and inversion reaction profile of these molecules, fitting its parameters to results from Equation of Motion Coupled-Cluster Singles and Doubles (EOM-CCSD) calculations using large basis sets. Bands observed in the one-photon absorption spectrum of NH3 at 18.3 eV, 30 eV, and 33 eV are reassigned from Rydberg (formally forbidden) double excitations to valence single-excitation resonances. Critical to the analysis is the inclusion of all three electronic states in which two electrons are placed in the lone-pair orbital n and/or the symmetric valence σ* antibonding orbital. An illustrative effective two-state diabatic model is also developed containing just three parameters: the resonance energy driving the high-symmetry planar structure, the reorganization energy opposing it, and HXH bond angle in the absence of resonance. The diabatic orbitals are identified as sp hybrids on X; for the radical cations XH3(+) for which only 2 electronic states and one conical intersection are involved, the principle of orbital following dictates that the bond angle in the absence of resonance is acos(-1/5) = 101.5°. The multiple states and associated multiple conical intersection seams controlling the ground-state structure of XH3 renormalize this to acos[3 sin(2)(2(1/2)atan(1/2))/2 - 1/2] = 86.7°. Depending on the ratio of the resonance energy to the reorganization energy, equilibrium angles can vary from these limiting values up to 120°, and the anomalously large bond angle in NH3 arises because the resonance energy is unexpectedly large. This occurs as the ordering of the lowest Rydberg orbital and the σ* orbital swap, allowing Rydbergization to compresses σ* to significantly increase the resonance energy. Failure of both the traditional and revised versions of the valence-shell electron-pair repulsion (VSEPR) theory to explain the ground-state structures in simple terms is attributed to exclusion of this key physical interaction.

Numerical Optimization of converging diverging miniature cavitating nozzles

NASA Astrophysics Data System (ADS)

Chavan, Kanchan; Bhingole, B.; Raut, J.; Pandit, A. B.

2015-12-01

The work focuses on the numerical optimization of converging diverging cavitating nozzles through nozzle dimensions and wall shape. The objective is to develop design rules for the geometry of cavitating nozzles for desired end-use. Two main aspects of nozzle design which affects the cavitation have been studied i.e. end dimensions of the geometry (i.e. angle and/or curvature of the inlet, outlet and the throat and the lengths of the converging and diverging sections) and wall curvatures(concave or convex). Angle of convergence at the inlet was found to control the cavity growth whereas angle of divergence of the exit controls the collapse of cavity. CFD simulations were carried out for the straight line converging and diverging sections by varying converging and diverging angles to study its effect on the collapse pressure generated by the cavity. Optimized geometry configurations were obtained on the basis of maximum Cavitational Efficacy Ratio (CER)i.e. cavity collapse pressure generated for a given permanent pressure drop across the system. With increasing capabilities in machining and fabrication, it is possible to exploit the effect of wall curvature to create nozzles with further increase in the CER. Effect of wall curvature has been studied for the straight, concave and convex shapes. Curvature has been varied and effect of concave and convex wall curvatures vis-à-vis straight walls studied for fixed converging and diverging angles.It is concluded that concave converging-diverging nozzles with converging angle of 20° and diverging angle of 5° with the radius of curvature 0.03 m and 0.1530 m respectively gives maximum CER. Preliminary experiments using optimized geometry are indicating similar trends and are currently being carried out. Refinements of the CFD technique using two phase flow simulations are planned.

Photodynamics of oxybenzone sunscreen: Nonadiabatic dynamics simulations

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

Li, Chun-Xiang; Guo, Wei-Wei; Xie, Bin-Bin

Herein we have used combined static electronic structure calculations and “on-the-fly” global-switching trajectory surface-hopping dynamics simulations to explore the photochemical mechanism of oxybenzone sunscreen. We have first employed the multi-configurational CASSCF method to optimize minima, conical intersections, and minimum-energy reaction paths related to excited-state intramolecular proton transfer (ESIPT) and excited-state decays in the {sup 1}ππ{sup ∗}, {sup 1}nπ{sup ∗}, and S{sub 0} states (energies are refined at the higher MS-CASPT2 level). According to the mapped potential energy profiles, we have identified two ultrafast excited-state deactivation pathways for the initially populated {sup 1}ππ{sup ∗} system. The first is the diabatic ESIPTmore » process along the {sup 1}ππ{sup ∗} potential energy profile. The generated {sup 1}ππ{sup ∗} keto species then decays to the S{sub 0} state via the keto {sup 1}ππ{sup ∗}/gs conical intersection. The second is internal conversion to the dark {sup 1}nπ{sup ∗} state near the {sup 1}ππ{sup ∗} /{sup 1}nπ{sup ∗} crossing point in the course of the diabatic {sup 1}ππ{sup ∗} ESIPT process. Our following dynamics simulations have shown that the ESIPT and {sup 1}ππ{sup ∗} → S{sub 0} internal conversion times are 104 and 286 fs, respectively. Finally, our present work demonstrates that in addition to the ESIPT process and the {sup 1}ππ{sup ∗} → S{sub 0} internal conversion in the keto region, the {sup 1}ππ{sup ∗} → {sup 1}nπ{sup ∗} internal conversion in the enol region plays as well an important role for the excited-state relaxation dynamics of oxybenzone.« less

GPM SLH: Convective Latent Heating Estimated with GPM Dual-frequency Precipitation Radar Data

NASA Astrophysics Data System (ADS)

Takayabu, Y. N.; Hamada, A.; Yokoyama, C.; Ikuta, Y.; Shige, S.; Yamaji, M.; Kubota, T.

2017-12-01

Three dimensional diabatic heating distribution plays essential roles to determine large-scale circulation, as well as to generate mesoscale circulation associated with tropical convection (e.g. Hartmann et al., 1984; Houze et al. 1982). For mid-latitude systems also, diabatic heating contributes to generate PVs resulting in, for example, explosive intensifications of mid-lattitude storms (Boettcher and Wernli, 2011). Previously, with TRMM PR data, we developed a Spectral Latent Heating algorithm (SLH; Shige et al. 2004, etc.) for 36N-36S region. It was based on the spectral LH tables produced from a simulation utilizing the Goddard Cloud Ensemble Model forced with the TOGA-COARE data. With GPM DPR, the observation region is extended to 65N-65S. Here, we introduce a new version of SLH algorithm which is applicable also to the mid-latitude precipitation. A new global GPM SLH ver.5 product is released as one of NASA/JAXA GPM standard products on July 11, 2017. For GPM SLH mid-latitude algorithm, we employ the Japan Meteorological Agency (JMA)'s high resolution (horizontally 2km) Local Forecast Model (LFM) to construct the LUTs. With collaborations of JMA's forecast group, forecast data for 8 extratropical cyclone cases are collected and utilized. For mid-latitude precipitation, we have to deal with large temperature gradients and complex relationship between the freezing level and cloud base levels. LUTs are constructed for LH, Q1-QR, and Q2 (Yanai et al. 1973), for six different precipitation types: Convective and shallow stratiform LUTs are made against precipitation top heights. For deep stratiform and other precipitation, LUTs are made against maximum precipitation to handle the unknown cloud-bases. Finally, three-dimensional convective latent heating is retrieved, utilizing the LUTs and precipitation profile data from GPM 2AKu. We can confirm that retrieved LH looks very similar to simulated LH, for a consistency check. We also confirm a good continuities of mean LH distributions between tropics and mid-latitudes in horizontal as well as in vertical. Further analysis results will also be presented. Acknowledgments: This research was supported by JAXA PMM RA8 and the Environment Research and Technology Development Fund (2-1503) of Environmental Restoration and Conservation Agency.

A Conjugate Gradient Algorithm with Function Value Information and N-Step Quadratic Convergence for Unconstrained Optimization.

PubMed

Li, Xiangrong; Zhao, Xupei; Duan, Xiabin; Wang, Xiaoliang

2015-01-01

It is generally acknowledged that the conjugate gradient (CG) method achieves global convergence--with at most a linear convergence rate--because CG formulas are generated by linear approximations of the objective functions. The quadratically convergent results are very limited. We introduce a new PRP method in which the restart strategy is also used. Moreover, the method we developed includes not only n-step quadratic convergence but also both the function value information and gradient value information. In this paper, we will show that the new PRP method (with either the Armijo line search or the Wolfe line search) is both linearly and quadratically convergent. The numerical experiments demonstrate that the new PRP algorithm is competitive with the normal CG method.

On the convergence of nonconvex minimization methods for image recovery.

PubMed

Xiao, Jin; Ng, Michael Kwok-Po; Yang, Yu-Fei

2015-05-01

Nonconvex nonsmooth regularization method has been shown to be effective for restoring images with neat edges. Fast alternating minimization schemes have also been proposed and developed to solve the nonconvex nonsmooth minimization problem. The main contribution of this paper is to show the convergence of these alternating minimization schemes, based on the Kurdyka-Łojasiewicz property. In particular, we show that the iterates generated by the alternating minimization scheme, converges to a critical point of this nonconvex nonsmooth objective function. We also extend the analysis to nonconvex nonsmooth regularization model with box constraints, and obtain similar convergence results of the related minimization algorithm. Numerical examples are given to illustrate our convergence analysis.

What does convergent evolution mean? The interpretation of convergence and its implications in the search for limits to evolution

PubMed Central

Stayton, C. Tristan

2015-01-01

Convergent evolution is central to the study of life's evolutionary history. Researchers have documented the ubiquity of convergence and have used this ubiquity to make inferences about the nature of limits on evolution. However, these inferences are compromised by unrecognized inconsistencies in the definitions, measures, significance tests and inferred causes of convergent evolution. I review these inconsistencies and provide recommendations for standardizing studies of convergence. A fundamental dichotomy exists between definitions that describe convergence as a pattern and those that describe it as a pattern caused by a particular process. When this distinction is not acknowledged it becomes easy to assume that a pattern of convergence indicates that a particular process has been active, leading researchers away from alternative explanations. Convergence is not necessarily caused by limits to evolution, either adaptation or constraint; even substantial amounts of convergent evolution can be generated by a purely stochastic process. In the absence of null models, long lists of examples of convergent events do not necessarily indicate that convergence or any evolutionary process is ubiquitous throughout the history of life. Pattern-based definitions of convergence, coupled with quantitative measures and null models, must be applied before drawing inferences regarding large-scale limits to evolution. PMID:26640646

Stability of imploding shocks generated by underwater electrical explosion of cylindrical wire array

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

Kozlov, M.; Gurovich, V. Tz.; Krasik, Ya. E.

2013-11-15

The results of two-dimensional hydrodynamic simulations of the dynamics and stability of azimuthal non-uniformities in converging shock waves generated by an underwater explosion of a cylindrical wire array and their effect on the cumulation of energy in the vicinity of the converging axis are presented. It has been shown that in spite of the fact that such non-uniformities are always weakly unstable, for a broad range of experimentally relevant regimes these non-uniformities remain small and do not significantly affect the cumulation of energy. Only the non-uniformities with wavelengths comparable to the distance from the axis of convergence exhibit substantial growthmore » that considerably attenuates the energy cumulation.« less

Convergence and divergence in spherical harmonic series of the gravitational field generated by high-resolution planetary topography—A case study for the Moon

NASA Astrophysics Data System (ADS)

Hirt, Christian; Kuhn, Michael

2017-08-01

Theoretically, spherical harmonic (SH) series expansions of the external gravitational potential are guaranteed to converge outside the Brillouin sphere enclosing all field-generating masses. Inside that sphere, the series may be convergent or may be divergent. The series convergence behavior is a highly unstable quantity that is little studied for high-resolution mass distributions. Here we shed light on the behavior of SH series expansions of the gravitational potential of the Moon. We present a set of systematic numerical experiments where the gravity field generated by the topographic masses is forward-modeled in spherical harmonics and with numerical integration techniques at various heights and different levels of resolution, increasing from harmonic degree 90 to 2160 ( 61 to 2.5 km scales). The numerical integration is free from any divergence issues and therefore suitable to reliably assess convergence versus divergence of the SH series. Our experiments provide unprecedented detailed insights into the divergence issue. We show that the SH gravity field of degree-180 topography is convergent anywhere in free space. When the resolution of the topographic mass model is increased to degree 360, divergence starts to affect very high degree gravity signals over regions deep inside the Brillouin sphere. For degree 2160 topography/gravity models, severe divergence (with several 1000 mGal amplitudes) prohibits accurate gravity modeling over most of the topography. As a key result, we formulate a new hypothesis to predict divergence: if the potential degree variances show a minimum, then the SH series expansions diverge somewhere inside the Brillouin sphere and modeling of the internal potential becomes relevant.

Toward a post-colonial feminist methodology in nursing research: exploring the convergence of post-colonial and black feminist scholarship.

PubMed

Anderson, Joan M; McCann, Elizabeth Kenny

2002-01-01

In this paper, Joan M Anderson explores post-colonial feminist scholarship, generated through the convergence of black feminist and post-colonial scholarship, and examines its use as a theory and methodology for nursing scholarship.

Fully adaptive propagation of the quantum-classical Liouville equation

NASA Astrophysics Data System (ADS)

Horenko, Illia; Weiser, Martin; Schmidt, Burkhard; Schütte, Christof

2004-05-01

In mixed quantum-classical molecular dynamics few but important degrees of freedom of a dynamical system are modeled quantum-mechanically while the remaining ones are treated within the classical approximation. Rothe methods established in the theory of partial differential equations are used to control both temporal and spatial discretization errors on grounds of a global tolerance criterion. The TRAIL (trapezoidal rule for adaptive integration of Liouville dynamics) scheme [I. Horenko and M. Weiser, J. Comput. Chem. 24, 1921 (2003)] has been extended to account for nonadiabatic effects in molecular dynamics described by the quantum-classical Liouville equation. In the context of particle methods, the quality of the spatial approximation of the phase-space distributions is maximized while the numerical condition of the least-squares problem for the parameters of particles is minimized. The resulting dynamical scheme is based on a simultaneous propagation of moving particles (Gaussian and Dirac deltalike trajectories) in phase space employing a fully adaptive strategy to upgrade Dirac to Gaussian particles and, vice versa, downgrading Gaussians to Dirac-type trajectories. This allows for the combination of Monte-Carlo-based strategies for the sampling of densities and coherences in multidimensional problems with deterministic treatment of nonadiabatic effects. Numerical examples demonstrate the application of the method to spin-boson systems in different dimensionality. Nonadiabatic effects occurring at conical intersections are treated in the diabatic representation. By decreasing the global tolerance, the numerical solution obtained from the TRAIL scheme are shown to converge towards exact results.

Numerical Hindcast Experiments for Study Tropical Convections and MJO Events during Year of Tropical Convection

NASA Astrophysics Data System (ADS)

Chern, J.; Tao, W.; Shen, B.

2011-12-01

The Madden-Julian oscillation (MJO) is the dominant component of intraseasonal variability in the tropic. It interacts and influences a wide range of weather and climate phenomena across different temporal and spatial scales. Despite the important role the MJO plays in the weather and climate system, past multi-model MJO intercomparison studies have shown that current global general circulation models (GCMs) still have considerable shortcomings in representing and forecasting this phenomenon. To improve representation of MJO and tropical convective cloud systems in global model, an Multiscale Modeling Framework (MMF) in which a cloud-resolving model takes the place of the sing-column cumulus parameterization used in convectional GCMs has been successfully developed at NAAS Goddard (Tao et al. 2009). To evaluate and improve the ability of this modeling system in representation and prediction of the MJO, several numerical hindcast experiments of a few selected MJO events during YOTC have been carried out. The ability of the model to simulate the MJO events is examined using diagnostic and skill metrics developed by the CLIVAR MJO Working Group Project as well as comparisons with a high-resolution global mesoscale model simulations, satellite observations, and analysis dataset. Several key variables associated with the MJO are investigated, including precipitation, outgoing longwave radiation, large-scale circulation, surface latent heat flux, low-level moisture convergence, vertical structure of moisture and hydrometers, and vertical diabatic heating profiles to gain insight of cloud processes associated with the MJO events.

Fully adaptive propagation of the quantum-classical Liouville equation.

PubMed

Horenko, Illia; Weiser, Martin; Schmidt, Burkhard; Schütte, Christof

2004-05-15

In mixed quantum-classical molecular dynamics few but important degrees of freedom of a dynamical system are modeled quantum-mechanically while the remaining ones are treated within the classical approximation. Rothe methods established in the theory of partial differential equations are used to control both temporal and spatial discretization errors on grounds of a global tolerance criterion. The TRAIL (trapezoidal rule for adaptive integration of Liouville dynamics) scheme [I. Horenko and M. Weiser, J. Comput. Chem. 24, 1921 (2003)] has been extended to account for nonadiabatic effects in molecular dynamics described by the quantum-classical Liouville equation. In the context of particle methods, the quality of the spatial approximation of the phase-space distributions is maximized while the numerical condition of the least-squares problem for the parameters of particles is minimized. The resulting dynamical scheme is based on a simultaneous propagation of moving particles (Gaussian and Dirac deltalike trajectories) in phase space employing a fully adaptive strategy to upgrade Dirac to Gaussian particles and, vice versa, downgrading Gaussians to Dirac-type trajectories. This allows for the combination of Monte-Carlo-based strategies for the sampling of densities and coherences in multidimensional problems with deterministic treatment of nonadiabatic effects. Numerical examples demonstrate the application of the method to spin-boson systems in different dimensionality. Nonadiabatic effects occurring at conical intersections are treated in the diabatic representation. By decreasing the global tolerance, the numerical solution obtained from the TRAIL scheme are shown to converge towards exact results.

The East Asian Atmospheric Water Cycle and Monsoon Circulation in the Met Office Unified Model

NASA Astrophysics Data System (ADS)

Rodríguez, José M.; Milton, Sean F.; Marzin, Charline

2017-10-01

In this study the low-level monsoon circulation and observed sources of moisture responsible for the maintenance and seasonal evolution of the East Asian monsoon are examined, studying the detailed water budget components. These observational estimates are contrasted with the Met Office Unified Model (MetUM) climate simulation performance in capturing the circulation and water cycle at a variety of model horizontal resolutions and in fully coupled ocean-atmosphere simulations. We study the role of large-scale circulation in determining the hydrological cycle by analyzing key systematic errors in the model simulations. MetUM climate simulations exhibit robust circulation errors, including a weakening of the summer west Pacific Subtropical High, which leads to an underestimation of the southwesterly monsoon flow over the region. Precipitation and implied diabatic heating biases in the South Asian monsoon and Maritime Continent region are shown, via nudging sensitivity experiments, to have an impact on the East Asian monsoon circulation. By inference, the improvement of these tropical biases with increased model horizontal resolution is hypothesized to be a factor in improvements seen over East Asia with increased resolution. Results from the annual cycle of the hydrological budget components in five domains show a good agreement between MetUM simulations and ERA-Interim reanalysis in northern and Tibetan domains. In simulations, the contribution from moisture convergence is larger than in reanalysis, and they display less precipitation recycling over land. The errors are closely linked to monsoon circulation biases.

European Science Notes Information Bulletin Reports on Current European and Middle Eastern Science

DTIC Science & Technology

1993-01-01

Geophys. Res. diabatic effects of the midlatitude storm- 73, 487-492 (1968). track clouds on the climate system; 4. J. Testud , G. Breger, P. Amayenc...A. Clough and J. Testud , "The FRONTS- network will probably be to the northwest of Scot- 87 Experiment and Mesoscale Frontal Dy- land. Other

Low gravity two-phase flow with heat transfer

NASA Technical Reports Server (NTRS)

Antar, Basil N.

1991-01-01

A realistic model for the transfer line chilldown operation under low-gravity conditions is developed to provide a comprehensive predictive capability on the behavior of liquid vapor, two-phase diabatic flows in pipes. The tasks described involve the development of numerical code and the establishment of the necessary experimental data base for low-gravity simulation.

Photodissociation dynamics in the first absorption band of pyrrole. II. Photofragment distributions for the 1A2(π σ* ) ←X˜ 1A1(π π ) transition

NASA Astrophysics Data System (ADS)

Picconi, David; Grebenshchikov, Sergy Yu.

2018-03-01

The analysis of the total kinetic energy release (TKER) of the photofragments pyrrolyl + H-atom formed in the photodissociation of pyrrole in the low-lying state 1A2(πσ*) is presented. The TKER distributions contain complementary and often more precise information on the fragmentation process than the broad diffuse absorption spectra. The distributions are calculated quantum mechanically for the diabatic state 1A2(πσ*) either isolated or coupled to the ground electronic state at an exit channel conical intersection. The calculations use the novel ab initio quasi-diabatic potential energy matrix constructed in the work of Picconi and Grebenshchikov [J. Chem. Phys. 148, 104103 (2018)]. The approximate overlap integral-based adiabatic mapping approach is introduced with which the quantum mechanical TKER distributions can be efficiently and accurately reproduced. Finally, the calculated TKERs are compared with the experimental results. The main features of the measured vibrationally resolved distributions are reproduced, and the spectral peaks are assigned and interpreted in detail.

Acceleration of convergence of vector sequences

NASA Technical Reports Server (NTRS)

Sidi, A.; Ford, W. F.; Smith, D. A.

1983-01-01

A general approach to the construction of convergence acceleration methods for vector sequence is proposed. Using this approach, one can generate some known methods, such as the minimal polynomial extrapolation, the reduced rank extrapolation, and the topological epsilon algorithm, and also some new ones. Some of the new methods are easier to implement than the known methods and are observed to have similar numerical properties. The convergence analysis of these new methods is carried out, and it is shown that they are especially suitable for accelerating the convergence of vector sequences that are obtained when one solves linear systems of equations iteratively. A stability analysis is also given, and numerical examples are provided. The convergence and stability properties of the topological epsilon algorithm are likewise given.

Potential energy and dipole moment surfaces of the triplet states of the O2(X3Σg-) - O2(X3Σg-,a1Δg,b1Σg+) complex

NASA Astrophysics Data System (ADS)

Karman, Tijs; van der Avoird, Ad; Groenenboom, Gerrit C.

2017-08-01

We compute four-dimensional diabatic potential energy surfaces and transition dipole moment surfaces of O2-O2, relevant for the theoretical description of collision-induced absorption in the forbidden X3Σg- → a1Δg and X3Σg- → b1Σg+ bands at 7883 cm-1 and 13 122 cm-1, respectively. We compute potentials at the multi-reference configuration interaction (MRCI) level and dipole surfaces at the MRCI and complete active space self-consistent field (CASSCF) levels of theory. Potentials and dipole surfaces are transformed to a diabatic basis using a recent multiple-property-based diabatization algorithm. We discuss the angular expansion of these surfaces, derive the symmetry constraints on the expansion coefficients, and present working equations for determining the expansion coefficients by numerical integration over the angles. We also present an interpolation scheme with exponential extrapolation to both short and large separations, which is used for representing the O2-O2 distance dependence of the angular expansion coefficients. For the triplet ground state of the complex, the potential energy surface is in reasonable agreement with previous calculations, whereas global excited state potentials are reported here for the first time. The transition dipole moment surfaces are strongly dependent on the level of theory at which they are calculated, as is also shown here by benchmark calculations at high symmetry geometries. Therefore, ab initio calculations of the collision-induced absorption spectra cannot become quantitatively predictive unless more accurate transition dipole surfaces can be computed. This is left as an open question for method development in electronic structure theory. The calculated potential energy and transition dipole moment surfaces are employed in quantum dynamical calculations of collision-induced absorption spectra reported in Paper II [T. Karman et al., J. Chem. Phys. 147, 084307 (2017)].

On the adiabatic representation of Meyer-Miller electronic-nuclear dynamics

NASA Astrophysics Data System (ADS)

Cotton, Stephen J.; Liang, Ruibin; Miller, William H.

2017-08-01

The Meyer-Miller (MM) classical vibronic (electronic + nuclear) Hamiltonian for electronically non-adiabatic dynamics—as used, for example, with the recently developed symmetrical quasiclassical (SQC) windowing model—can be written in either a diabatic or an adiabatic representation of the electronic degrees of freedom, the two being a canonical transformation of each other, thus giving the same dynamics. Although most recent applications of this SQC/MM approach have been carried out in the diabatic representation—because most of the benchmark model problems that have exact quantum results available for comparison are typically defined in a diabatic representation—it will typically be much more convenient to work in the adiabatic representation, e.g., when using Born-Oppenheimer potential energy surfaces (PESs) and derivative couplings that come from electronic structure calculations. The canonical equations of motion (EOMs) (i.e., Hamilton's equations) that come from the adiabatic MM Hamiltonian, however, in addition to the common first-derivative couplings, also involve second-derivative non-adiabatic coupling terms (as does the quantum Schrödinger equation), and the latter are considerably more difficult to calculate. This paper thus revisits the adiabatic version of the MM Hamiltonian and describes a modification of the classical adiabatic EOMs that are entirely equivalent to Hamilton's equations but that do not involve the second-derivative couplings. The second-derivative coupling terms have not been neglected; they simply do not appear in these modified adiabatic EOMs. This means that SQC/MM calculations can be carried out in the adiabatic representation, without approximation, needing only the PESs and the first-derivative coupling elements. The results of example SQC/MM calculations are presented, which illustrate this point, and also the fact that simply neglecting the second-derivative couplings in Hamilton's equations (and presumably also in the Schrödinger equation) can cause very significant errors.

Resonances in the predissociation of the A{sup 2}{Pi}{sub {Omega}} state of MgBr

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

Sadygov, R.G.; Rostas, J.; Taieb, G.

1997-03-01

Electronic structure methods and nonperturbative resonance theory are applied to study the radiative and radiationless decay mechanisms of the MgBr (A{sup 2}{Pi}{sub {Omega}}) vibrational levels. The X{sup 2}{Sigma}{sup +} and 1,2{sup 2}{Pi}{sub {Omega}} adiabatic electronic states are characterized using {ital ab initio} state-averaged multiconfigurational self-consistent field/second order configuration interaction wave functions. Interstate derivative couplings between the {sup 2}{Pi} states have been calculated and used to construct a rigorous diabatic basis. The nonrelativistic potential energy curves are modified in the first order of degenerate perturbation theory to take account of the spin{endash}orbit interactions treated within Breit{endash}Pauli approximation. All vibrational levels inmore » the A{sup 2}{Pi}{sub {Omega}} manifold are resonances predissociated by the repulsive 2{sup 2}{Pi} state. A recently developed computational approach [S. Han and D. R. Yarkony, Mol. Phys. {bold 88}, 53 (1996)] based on a Feshbach formalism is employed to determine energies, linewidths, and radiative and radiationless decay rates in a coupled diabatic states basis within a Hund`s case (a) approximation. Large nonadiabatic interactions cause significant energy shifts in the resonances levels. It is shown that a pronounced {Omega}-dependence in the radiationless decay rates results from the large fine structure splitting in the 2{sup 2}{Pi}{sub {Omega}} diabatic state which corresponds to Mg({sup 1}S)Br({sup 2}P). Comparisons with absorption and fluorescence spectra reveal important insights into A{sup 2}{Pi}{sub {Omega}} state decay. The spectroscopic constants of the A{sup 2}{Pi}{sub {Omega}}, {Omega}=3/2 and 1/2 states and the A{sup 2}{Pi}{sub 3/2} state predissociation are well described in a Hund`s case (a) approximation. However it is found that the A{sup 2}{Pi}{sub 1/2} state predissociation is significantly underestimated in this limit. (Abstract Truncated)« less

Three-dimensional constrained variational analysis: Approach and application to analysis of atmospheric diabatic heating and derivative fields during an ARM SGP intensive observational period

NASA Astrophysics Data System (ADS)

Tang, Shuaiqi; Zhang, Minghua

2015-08-01

Atmospheric vertical velocities and advective tendencies are essential large-scale forcing data to drive single-column models (SCMs), cloud-resolving models (CRMs), and large-eddy simulations (LESs). However, they cannot be directly measured from field measurements or easily calculated with great accuracy. In the Atmospheric Radiation Measurement Program (ARM), a constrained variational algorithm (1-D constrained variational analysis (1DCVA)) has been used to derive large-scale forcing data over a sounding network domain with the aid of flux measurements at the surface and top of the atmosphere (TOA). The 1DCVA algorithm is now extended into three dimensions (3DCVA) along with other improvements to calculate gridded large-scale forcing data, diabatic heating sources (Q1), and moisture sinks (Q2). Results are presented for a midlatitude cyclone case study on 3 March 2000 at the ARM Southern Great Plains site. These results are used to evaluate the diabatic heating fields in the available products such as Rapid Update Cycle, ERA-Interim, National Centers for Environmental Prediction Climate Forecast System Reanalysis, Modern-Era Retrospective Analysis for Research and Applications, Japanese 55-year Reanalysis, and North American Regional Reanalysis. We show that although the analysis/reanalysis generally captures the atmospheric state of the cyclone, their biases in the derivative terms (Q1 and Q2) at regional scale of a few hundred kilometers are large and all analyses/reanalyses tend to underestimate the subgrid-scale upward transport of moist static energy in the lower troposphere. The 3DCVA-gridded large-scale forcing data are physically consistent with the spatial distribution of surface and TOA measurements of radiation, precipitation, latent and sensible heat fluxes, and clouds that are better suited to force SCMs, CRMs, and LESs. Possible applications of the 3DCVA are discussed.

Potential energy and dipole moment surfaces of the triplet states of the O2(X3Σg-) - O2(X3Σg-,a1Δg,b1Σg+) complex.

PubMed

Karman, Tijs; van der Avoird, Ad; Groenenboom, Gerrit C

2017-08-28

We compute four-dimensional diabatic potential energy surfaces and transition dipole moment surfaces of O 2 -O 2 , relevant for the theoretical description of collision-induced absorption in the forbidden X 3 Σ g -  → a 1 Δ g and X 3 Σ g -  → b 1 Σ g + bands at 7883 cm -1 and 13 122 cm -1 , respectively. We compute potentials at the multi-reference configuration interaction (MRCI) level and dipole surfaces at the MRCI and complete active space self-consistent field (CASSCF) levels of theory. Potentials and dipole surfaces are transformed to a diabatic basis using a recent multiple-property-based diabatization algorithm. We discuss the angular expansion of these surfaces, derive the symmetry constraints on the expansion coefficients, and present working equations for determining the expansion coefficients by numerical integration over the angles. We also present an interpolation scheme with exponential extrapolation to both short and large separations, which is used for representing the O 2 -O 2 distance dependence of the angular expansion coefficients. For the triplet ground state of the complex, the potential energy surface is in reasonable agreement with previous calculations, whereas global excited state potentials are reported here for the first time. The transition dipole moment surfaces are strongly dependent on the level of theory at which they are calculated, as is also shown here by benchmark calculations at high symmetry geometries. Therefore, ab initio calculations of the collision-induced absorption spectra cannot become quantitatively predictive unless more accurate transition dipole surfaces can be computed. This is left as an open question for method development in electronic structure theory. The calculated potential energy and transition dipole moment surfaces are employed in quantum dynamical calculations of collision-induced absorption spectra reported in Paper II [T. Karman et al., J. Chem. Phys. 147, 084307 (2017)].

Avoided crossings: A study of the nonadiabatic transition probabilities

NASA Astrophysics Data System (ADS)

Desouter-Lecomte, M.; Leyh-Nihant, B.; Praet, M. T.; Lorquet, J. C.

1987-06-01

An approximate solution to the problem of constructing a pair of diabatic states exists only if certain requirements are fulfilled, for example, when the nonadiabatic coupling results from an interaction between two electronic configurations which are doubly excited with respect to one another. It is then possible to build up a model in which the series expansion of the elements of the Hamiltonian matrix is truncated after the first nonzero term. This leads to several conclusions concerning the nonadiabatic transition probability which differentiate conical intersections from avoided crossings. For the latter, the nonadiabatic coupling matrix elements (which are Lorentzians with an area equal to π/2) reach their maximum at the nuclear geometry for which ΔE (the energy gap between adiabatic surfaces) is a minimum. The loci along which the angle θ of the orthogonal transformation which relates adiabatic and diabatic wave functions keeps a constant value are a set of parallel straight lines which coincides with the loci along which ΔE remains constant. This reference direction in the configuration space corresponds to nuclear trajectories which are unable to bring about a nonadiabatic transition. In the case of avoided crossings, there exists only one nuclear degree of freedom which gives rise to surface hopping. Conical intersections, on the other hand, have two such active degrees of freedom. This creates a qualitative difference between the two cases which makes conical intersections more efficient as funnels than avoided crossings. A two-dimensional extension of the Landau-Zener formula is derived for avoided crossings. It contains a factor of anisotropy. It is possible, at least in favorable cases, to extract approximate diabatic quantities from ab initio calculations and to compare them with the predictions of these models. This has been done for two 2A1 electronic states of the CH+2 ion. The results are found to agree with the predictions of the model, at least in a restricted range of internuclear distances.

Fusing Multiple Satellite Datasets Toward Defining and Understanding Organized Convection

NASA Astrophysics Data System (ADS)

Elsaesser, G.; Del Genio, A. D.

2017-12-01

How do we differentiate unorganized from organized convection? We might think of organized convection as being long lasting (at least longer than the lifetime of any individual cumulus cell), clustered at larger spatial scales (>100 km), and responsible for substantial rainfall accumulation. Organized convection is sustained on such scales due to the arrangement of moist/dry and buoyant/non-buoyant mesoscale circulations. The nature of these circulations is tied to system diabatic heating profiles; in particular, the 2nd baroclinic (top-heavy), stratiform heating mode is thought to be important for organized convection maintenance/propagation. We investigate the extent to which these characteristics are jointly found in propagating convective systems. Lifecycle information comes from hi-res IR data. Diabatic heating profiles, convective fractions and rainfall are provided by GPM retrievals mapped to convective system tracks. Moisture is provided by AIRS/AMSU and passive microwave retrievals. Instead of compositing heating profile information along a system track, where information is smoothed out, we sort system heating profile structures according to their "top heaviness" and then analyze PDFs of system rainfall, system sizes, durations, convective/stratiform ratios, etc. as a function of diabatic heating structure. Perhaps contrary to expectation, we find only small differences in PDFs of rainfall rates, system sizes, and system duration for different heating profile structures. If organization is defined according to heating structures, then one possible interpretation of these results is that organization is independent of system size, duration, and many times, even lifecycle stage. Is it possible that most systems "hobble" along and exhibit varying degrees of organization, dependent on local environment moisture/buoyancy variations, unlike the archetypical MCS paradigm? This presentation will also discuss the questions posed above within the context of parameterizing organized convection in the GISS GCM. GCMs must make/sustain the right heating profile at the right time, which requires observations-based understanding of such distinctions. Such knowledge is important for simulating and understanding the deep convective contribution to cloud feedback in a changing climate.

An important role of the moisture supply from the Kuroshio Current/Kuroshio Extension in the rapid development of an explosive cyclone

NASA Astrophysics Data System (ADS)

Hirata, H.; Kawamura, R.; Kato, M.; Shinoda, T.

2014-12-01

We investigated how the moisture supply from the Kuroshio Current/Kuroshio Extension affects the rapid intensification of an explosive cyclone using a couple atmosphere-ocean non-hydrostatic model, CReSS-NHOES. The Cloud-Resolving Storm Simulator (CReSS) and the Non-Hydrostatic Ocean model for the Earth Simulator (NHOES) have been developed by the Hydrospheric Atmospheric Research Center of Nagoya University and the Japan Agency for Marine-Earth Science and Technology, respectively. We performed a numerical simulation of an extratropical cyclone migrating along the southern periphery of the Kuroshio Current on January 14, 2013, that developed most rapidly in recent years in the vicinity of Japan. The evolutions of surface fronts related to the cyclone simulated by the CReSS-NHOES closely resemble Shapiro-Keyser model. In the lower troposphere, the cyclone's bent-back front and the associated frontal T-bone structure become evident with the cyclone development. Cold Conveyor Belt (CCB) is also well organized over the northern part of the cyclone. During its developing stage, since the CCB dominates just over the Kuroshio Current/Kuroshio Extension, a large amount of moisture is efficiently supplied from the warm current into the CCB. The vapor evaporated from the underlying warm current is transported into the bent-back front by the CCB and converges horizontally in the vicinity of the front. As a result, strong diabatic heating arises over the corresponding moisture convergence area in that vicinity, indicating that the abundant moisture due to the warm current plays a vital role in rapid development of the cyclone through latent heat release processes. Both processes of the moisture transport from the warm current into the cyclone system via the CCB and of the latent heat release around the bent-back front are also confirmed by trajectory analyses. The rapid SLP decrease of the cyclone center can in turn increase the moisture supply from the warm current through enhancement of the CCB. We anticipate that such a feedback process plays a key role in the rapid intensification of the cyclone highlighted in this study.

Byzantine-fault tolerant self-stabilizing protocol for distributed clock synchronization systems

NASA Technical Reports Server (NTRS)

Malekpour, Mahyar R. (Inventor)

2010-01-01

A rapid Byzantine self-stabilizing clock synchronization protocol that self-stabilizes from any state, tolerates bursts of transient failures, and deterministically converges within a linear convergence time with respect to the self-stabilization period. Upon self-stabilization, all good clocks proceed synchronously. The Byzantine self-stabilizing clock synchronization protocol does not rely on any assumptions about the initial state of the clocks. Furthermore, there is neither a central clock nor an externally generated pulse system. The protocol converges deterministically, is scalable, and self-stabilizes in a short amount of time. The convergence time is linear with respect to the self-stabilization period.

Design of a new abrasive slurry jet generator

NASA Astrophysics Data System (ADS)

Wang, F. C.; Shi, L. L.; Guo, C. W.

2017-12-01

With the advantages of a low system working pressure, good jet convergence and high cutting quality, abrasive slurry jet (ASJ) has broad application prospects in material cutting and equipment cleaning. Considering that the generator plays a crucial role in ASJ system, the paper designed a new type ASJ generator using an electric oil pump, a separate plunger cylinder, and a spring energized seal. According to the determining of structure shape, size and seal type, a new ASJ generator has been manufactured out and tested by a series of experiments. The new generator separates the abrasive slurry from the dynamic hydraulic oil, which can improve the service life of the ASJ system. And the new ASJ system can reach 40 MPa and has good performance in jet convergence, which deserves to popularization and application in materials machining.

A Conjugate Gradient Algorithm with Function Value Information and N-Step Quadratic Convergence for Unconstrained Optimization

PubMed Central

Li, Xiangrong; Zhao, Xupei; Duan, Xiabin; Wang, Xiaoliang

2015-01-01

It is generally acknowledged that the conjugate gradient (CG) method achieves global convergence—with at most a linear convergence rate—because CG formulas are generated by linear approximations of the objective functions. The quadratically convergent results are very limited. We introduce a new PRP method in which the restart strategy is also used. Moreover, the method we developed includes not only n-step quadratic convergence but also both the function value information and gradient value information. In this paper, we will show that the new PRP method (with either the Armijo line search or the Wolfe line search) is both linearly and quadratically convergent. The numerical experiments demonstrate that the new PRP algorithm is competitive with the normal CG method. PMID:26381742

Why Do Model Tropical Cyclones Grow Progressively in Size and Decay in Intensity after Reaching Maturity

DTIC Science & Technology

2015-08-17

the distribution of azimuthally-averaged diabatic heating rate derived from the MM5 output. The coefficients of this equation are deter- mined by the...contributions to the intensification of Hurricane Opal as diagnosed from a GFDL model forecast. Mon. Wea. Rev., 130, 1866–1881. Montgomery, M. T., M. E

The planetary distribution of heat sources and sinks during FGGE

NASA Technical Reports Server (NTRS)

Johnson, D. R.; Wei, M. Y.

1985-01-01

Heating distributions from analysis of the National Meteorological Center and European Center for Medium Range Weather Forecasts data sets; methods used and problems involved in the inference of diabatic heating; the relationship between differential heating and energy transport; and recommendations on the inference of heat soruces and heat sinks for the planetary show are discussed.

Models for IP/MPLS routing performance: convergence, fast reroute, and QoS impact

NASA Astrophysics Data System (ADS)

Choudhury, Gagan L.

2004-09-01

We show how to model the black-holing and looping of traffic during an Interior Gateway Protocol (IGP) convergence event at an IP network and how to significantly improve both the convergence time and packet loss duration through IGP parameter tuning and algorithmic improvement. We also explore some congestion avoidance and congestion control algorithms that can significantly improve stability of networks in the face of occasional massive control message storms. Specifically we show the positive impacts of prioritizing Hello and Acknowledgement packets and slowing down LSA generation and retransmission generation on detecting congestion in the network. For some types of video, voice signaling and circuit emulation applications it is necessary to reduce traffic loss durations following a convergence event to below 100 ms and we explore that using Fast Reroute algorithms based on Multiprotocol Label Switching Traffic Engineering (MPLS-TE) that effectively bypasses IGP convergence. We explore the scalability of primary and backup MPLS-TE tunnels where MPLS-TE domain is in the backbone-only or edge-to-edge. We also show how much extra backbone resource is needed to support Fast Reroute and how can that be reduced by taking advantage of Constrained Shortest Path (CSPF) routing of MPLS-TE and by reserving less than 100% of primary tunnel bandwidth during Fast Reroute.

New convergence results for the scaled gradient projection method

NASA Astrophysics Data System (ADS)

Bonettini, S.; Prato, M.

2015-09-01

The aim of this paper is to deepen the convergence analysis of the scaled gradient projection (SGP) method, proposed by Bonettini et al in a recent paper for constrained smooth optimization. The main feature of SGP is the presence of a variable scaling matrix multiplying the gradient, which may change at each iteration. In the last few years, extensive numerical experimentation showed that SGP equipped with a suitable choice of the scaling matrix is a very effective tool for solving large scale variational problems arising in image and signal processing. In spite of the very reliable numerical results observed, only a weak convergence theorem is provided establishing that any limit point of the sequence generated by SGP is stationary. Here, under the only assumption that the objective function is convex and that a solution exists, we prove that the sequence generated by SGP converges to a minimum point, if the scaling matrices sequence satisfies a simple and implementable condition. Moreover, assuming that the gradient of the objective function is Lipschitz continuous, we are also able to prove the {O}(1/k) convergence rate with respect to the objective function values. Finally, we present the results of a numerical experience on some relevant image restoration problems, showing that the proposed scaling matrix selection rule performs well also from the computational point of view.

Statistical methods for convergence detection of multi-objective evolutionary algorithms.

PubMed

Trautmann, H; Wagner, T; Naujoks, B; Preuss, M; Mehnen, J

2009-01-01

In this paper, two approaches for estimating the generation in which a multi-objective evolutionary algorithm (MOEA) shows statistically significant signs of convergence are introduced. A set-based perspective is taken where convergence is measured by performance indicators. The proposed techniques fulfill the requirements of proper statistical assessment on the one hand and efficient optimisation for real-world problems on the other hand. The first approach accounts for the stochastic nature of the MOEA by repeating the optimisation runs for increasing generation numbers and analysing the performance indicators using statistical tools. This technique results in a very robust offline procedure. Moreover, an online convergence detection method is introduced as well. This method automatically stops the MOEA when either the variance of the performance indicators falls below a specified threshold or a stagnation of their overall trend is detected. Both methods are analysed and compared for two MOEA and on different classes of benchmark functions. It is shown that the methods successfully operate on all stated problems needing less function evaluations while preserving good approximation quality at the same time.

Impact of post-Born lensing on the CMB

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

Pratten, Geraint; Lewis, Antony, E-mail: G.Pratten@Sussex.ac.uk, E-mail: antony@cosmologist.info

Lensing of the CMB is affected by post-Born lensing, producing corrections to the convergence power spectrum and introducing field rotation. We show numerically that the lensing convergence power spectrum is affected at the ∼< 0.2% level on accessible scales, and that this correction and the field rotation are negligible for observations with arcminute beam and noise levels ∼> 1 μK arcmin. The field rotation generates ∼ 2.5% of the total lensing B-mode polarization amplitude (0.2% in power on small scales), but has a blue spectrum on large scales, making it highly subdominant to the convergence B modes on scales wheremore » they are a source of confusion for the signal from primordial gravitational waves. Since the post-Born signal is non-linear, it also generates a bispectrum with the convergence. We show that the post-Born contributions to the bispectrum substantially change the shape predicted from large-scale structure non-linearities alone, and hence must be included to estimate the expected total signal and impact of bispectrum biases on CMB lensing reconstruction quadratic estimators and other observables. The field-rotation power spectrum only becomes potentially detectable for noise levels || 1 μK arcmin, but its bispectrum with the convergence may be observable at ∼ 3σ with Stage IV observations. Rotation-induced and convergence-induced B modes are slightly correlated by the bispectrum, and the bispectrum also produces additional contributions to the lensed BB power spectrum.« less

Theory of high-order harmonic generation for gapless graphene

NASA Astrophysics Data System (ADS)

Zurrón, Óscar; Picón, Antonio; Plaja, Luis

2018-05-01

We study the high-harmonic spectrum emitted by a single-layer graphene, irradiated by an ultrashort intense infrared laser pulse. We show the emergence of the typical non-perturbative spectral features, harmonic plateau and cut-off, for mid-infrared driving fields, at fluences below the damage threshold. In contrast to previous works, using THz drivings, we demonstrate that the harmonic cut-off frequency saturates with the intensity. Our results are derived from the numerical integration of the time-dependent Schrödinger equation using a nearest neighbor tight-binding description of graphene. We also develop a saddle-point analysis that reveals a mechanism for harmonic emission in graphene different from that reported in atoms, molecules and finite gap solids. In graphene, the first step is initiated by the non-diabatic crossing of the valence band electron trajectories through the Dirac points, instead of tunneling ionization/excitation. We include a complete identification of the trajectories contributing to any particular high harmonic and reproduce the harmonic cut-off scaling with the driving intensity.

Cluster-based single-sink wireless sensor networks and passive optical network converged network incorporating sideband modulation schemes

NASA Astrophysics Data System (ADS)

Kumar, Love; Sharma, Vishal; Singh, Amarpal

2018-02-01

Wireless sensor networks have tremendous applications, such as civil, military, and environmental monitoring. In most of the applications, sensor data are required to be propagated over the internet/core networks, which result in backhaul setback. Subsequently, there is a necessity to backhaul the sensed information of such networks together with prolonging of the transmission link. Passive optical network (PON) is next-generation access technology emerging as a potential candidate for convergence of the sensed data to the core system. Earlier, the work with single-optical line terminal-PON was demonstrated and investigated merely analytically. This work is an attempt to demonstrate a practical model of a bidirectional single-sink wireless sensor network-PON converged network in which the collected data from cluster heads are transmitted over PON networks. Further, modeled converged structure has been investigated under the influence of double, single, and tandem sideband modulation schemes incorporating a corresponding phase-delay to the sensor data entities that have been overlooked in the past. The outcome illustrates the successful fusion of the sensor data entities over PON with acceptable bit error rate and signal to noise ratio serving as a potential development in the sphere of such converged networks. It has also been revealed that the data entities treated with tandem side band modulation scheme help in improving the performance of the converged structure. Additionally, analysis for uplink transmission reported with queue theory in terms of time cycle, average time delay, data packet generation, and bandwidth utilization. An analytical analysis of proposed converged network shows that average time delay for data packet transmission is less as compared with time cycle delay.

Multi-scale forcing and the formation of subtropical desert and monsoon

NASA Astrophysics Data System (ADS)

Wu, G. X.; Liu, Y.; Zhu, X.; Li, W.; Ren, R.; Duan, A.; Liang, X.

2009-09-01

This study investigates three types of atmospheric forcing across the summertime subtropics that are shown to contribute in various ways to the occurrence of dry and wet climates in the subtropics. To explain the formation of desert over the western parts of continents and monsoon over the eastern parts, we propose a new mechanism of positive feedback between diabatic heating and vorticity generation that occurs via meridional advection of planetary vorticity and temperature. Monsoon and desert are demonstrated to coexist as twin features of multi-scale forcing, as follows. First, continent-scale heating over land and cooling over ocean induce the ascent of air over the eastern parts of continents and western parts of oceans, and descent over eastern parts of oceans and western parts of continents. Second, local-scale sea-breeze forcing along coastal regions enhances air descent over eastern parts of oceans and ascent over eastern parts of continents. This leads to the formation of the well-defined summertime subtropical LOSECOD quadruplet-heating pattern across each continent and adjacent oceans, with long-wave radiative cooling (LO) over eastern parts of oceans, sensible heating (SE) over western parts of continents, condensation heating (CO) over eastern parts of continents, and double dominant heating (D: LO+CO) over western parts of oceans. Such a quadruplet heating pattern corresponds to a dry climate over the western parts of continents and a wet climate over eastern parts. Third, regional-scale orographic-uplift-heating generates poleward ascending flow to the east of orography and equatorward descending flow to the west. The Tibetan Plateau (TP) is located over the eastern Eurasian continent. The TP-forced circulation pattern is in phase with that produced by continental-scale forcing, and the strongest monsoon and largest deserts are formed over the Afro-Eurasian Continent. In contrast, the Rockies and the Andes are located over the western parts of their respective continents, and orography-induced ascent is separated from ascent due to continental-scale forcing. Accordingly, the deserts and monsoon climate over these continents are not as strongly developed as those over the Eurasian Continent. A new mechanism of positive feedback between diabatic heating and vorticity generation, which occurs via meridional transfer of heat and planetary vorticity, is proposed as a means of explaining the formation of subtropical desert and monsoon. Strong low-level longwave radiative cooling over eastern parts of oceans and strong surface sensible heating on western parts of continents generate negative vorticity that is balanced by positive planetary vorticity advection from high latitudes. The equatorward flow generated over eastern parts of oceans produces cold sea-surface temperature and stable stratification, leading in turn to the formation of low stratus clouds and the maintenance of strong in situ longwave radiative cooling. The equatorward flow over western parts of continents carries cold, dry air, thereby enhancing local sensible heating as well as moisture release from the underlying soil. These factors result in a dry desert climate. Over the eastern parts of continents, condensation heating generates positive vorticity in the lower troposphere, which is balanced by negative planetary vorticity advection of the meridional flow from low latitudes. The flow brings warm and moist air, thereby enhancing local convective instability and condensation heating associated with rainfall. These factors produce a wet monsoonal climate. Overall, our results demonstrate that subtropical desert and monsoon coexist as a consequence of multi-scale forcing along the subtropics.

Finite-time consensus for multi-agent systems with globally bounded convergence time under directed communication graphs

NASA Astrophysics Data System (ADS)

Fu, Junjie; Wang, Jin-zhi

2017-09-01

In this paper, we study the finite-time consensus problems with globally bounded convergence time also known as fixed-time consensus problems for multi-agent systems subject to directed communication graphs. Two new distributed control strategies are proposed such that leaderless and leader-follower consensus are achieved with convergence time independent on the initial conditions of the agents. Fixed-time formation generation and formation tracking problems are also solved as the generalizations. Simulation examples are provided to demonstrate the performance of the new controllers.

Converging Oceaniac Internal Waves, Somalia, Africa

NASA Image and Video Library

1988-10-03

The arculate fronts of these apparently converging internal waves off the northeast coast of Somalia (11.5N, 51.5E) probably were produced by interaction with two parallel submarine canyons off the Horn of Africa. Internal waves are packets of tidally generated waves traveling within the ocean at varying depths and are not detectable by any surface disturbance.

Assimilation of Long-Range Lightning Data over the Pacific

DTIC Science & Technology

2011-09-30

convective rainfall analyses over the Pacific, and (iii) to improve marine prediction of cyclogenesis of both tropical and extratropical cyclones through...data over the North Pacific Ocean, refine the relationships between lightning and storm hydrometeor characteristics, and assimilate lightning...unresolved storm -scale areas of deep convection over the data-sparse open oceans. Diabatic heating sources, especially latent heat release in deep

Identifying different mechanisms in the control of a nitrogen-vacancy center system

NASA Astrophysics Data System (ADS)

Li, Shouzhi; Yang, Ling; Cao, Dewen; Wang, Yaoxiong; Shuang, Feng; Gao, Fang

2017-10-01

The nitrogen-vacancy (NV) center system has shown great potential in quantum computing due to its long decoherence time at room temperature by encoding the qubit in dressed states [28]. The corresponding control mechanisms, which is expressed by the pathways linking the initial and target states, can be naturally investigated with the Hamiltonian-encoding and observable-decoding (HE-OD) method in the interaction adiabatic representation. This is proved by the fact that the mechanisms change slightly with different detunings, magnetic and driving field intensities, and the dominant pathway is always | g 〉 → | d 〉 → | g 〉 , with | g 〉 and | d 〉 as the first two lowest dressed states. Cases are different in the diabatic representation. The orders of dominant pathways increase the driving field intensities. Tendencies of quantum pathway amplitudes with driving fields, magnetic fields and detunings change at different conditions, which can be analyzed from the Dyson series. HE-OD analysis show that the two states | g 〉 and | d 〉 in the interaction adiabatic representation are preferable to be employed as a qubit than the state pair |0〉 and | - 1 〉 in the diabatic representation under the current Hamiltonian and parameters.

Vertical variability and effect of stability on turbulence characteristics down to the floor of a pine forest

NASA Astrophysics Data System (ADS)

Launiainen, Samuli; Vesala, Timo; Mölder, Meelis; Mammarella, Ivan; Smolander, Sampo; Rannik, Üllar; Kolari, Pasi; Hari, Pertti; Lindroth, Anders; Katul, Gabriel G.

2007-11-01

Among the fundamental problems in canopy turbulence, particularly near the forest floor, remain the local diabatic effects and linkages between turbulent length scales and the canopy morphology. To progress on these problems, mean and higher order turbulence statistics are collected in a uniform pine forest across a wide range of atmospheric stability conditions using five 3-D anemometers in the subcanopy. The main novelties from this experiment are: (1) the agreement between second-order closure model results and measurements suggest that diabatic states in the layer above the canopy explain much of the modulations of the key velocity statistics inside the canopy except in the immediate vicinity of the trunk space and for very stable conditions. (2) The dimensionless turbulent kinetic energy in the trunk space is large due to a large longitudinal velocity variance but it is inactive and contributes little to momentum fluxes. (3) Near the floor layer, a logarithmic mean velocity profile is formed and vertical eddies are strongly suppressed modifying all power spectra. (4) A spectral peak in the vertical velocity near the ground commensurate with the trunk diameter emerged at a moderate element Reynolds number consistent with Strouhal instabilities describing wake production.

On the incorporation of the geometric phase in general single potential energy surface dynamics: A removable approximation to ab initio data.

PubMed

Malbon, Christopher L; Zhu, Xiaolei; Guo, Hua; Yarkony, David R

2016-12-21

For two electronic states coupled by conical intersections, the line integral of the derivative coupling can be used to construct a complex-valued multiplicative phase factor that makes the real-valued adiabatic electronic wave function single-valued, provided that the curl of the derivative coupling is zero. Unfortunately for ab initio determined wave functions, the curl is never rigorously zero. However, when the wave functions are determined from a coupled two diabatic state Hamiltonian H d (fit to ab initio data), the resulting derivative couplings are by construction curl free, except at points of conical intersection. In this work we focus on a recently introduced diabatization scheme that produces the H d by fitting ab initio determined energies, energy gradients, and derivative couplings to the corresponding H d determined quantities in a least squares sense, producing a removable approximation to the ab initio determined derivative coupling. This approach and related numerical issues associated with the nonremovable ab initio derivative couplings are illustrated using a full 33-dimensional representation of phenol photodissociation. The use of this approach to provide a general framework for treating the molecular Aharonov Bohm effect is demonstrated.

Evidence of Stratosphere-to-Troposphere Transport Within a Mesoscale Model and TOMS Total Ozone

NASA Technical Reports Server (NTRS)

Olsen, Mark A.; Stanford, John L.; Einaudi, Franco (Technical Monitor)

2001-01-01

We present evidence for stratospheric mass transport into, and remaining in, the troposphere in an intense midlatitude cyclone. Mesoscale forecast model analysis fields from the Mesoscale Analysis and Prediction System (MAPS) were compared with total ozone observations from the Total Ozone Measurement Spectrometer (TOMS). Coupled with parcel back-trajectory calculations, the analyses suggest two mechanisms contributed to the mass exchange: (1) A region of dynamical ly-induced exchange occurred on the cyclone's southern edge. Parcels originally in the stratosphere crossed the jet core and experienced dilution by turbulent mixing with tropospheric air. (2) Diabatic effects reduced parcel potential vorticity (PV) for trajectories traversing precipitation regions, resulting in a "PV-hole" signature in the cyclone center. Air with lower-stratospheric values of ozone and water vapor was left in the troposphere. The strength of the latter process may be atypical. These results, combined with other research, suggest that precipitation-induced diabatic effects can significantly modify, (either decreasing or increasing) parcel potential vorticity, depending on parcel trajectory configuration with respect to jet core and maximum heating regions. In addition, these results underscore the importance of using not only PV but also chemical constituents for diagnoses of stratosphere-troposphere exchange (STE).

Nuclear markers reveal that inter-lake cichlids' similar morphologies do not reflect similar genealogy.

PubMed

Kassam, Daud; Seki, Shingo; Horic, Michio; Yamaoka, Kosaku

2006-08-01

The apparent inter-lake morphological similarity among East African Great Lakes' cichlid species/genera has left evolutionary biologists asking whether such similarity is due to sharing of common ancestor or mere convergent evolution. In order to answer such question, we first used Geometric Morphometrics, GM, to quantify morphological similarity and then subsequently used Amplified Fragment Length Polymorphism, AFLP, to determine if similar morphologies imply shared ancestry or convergent evolution. GM revealed that not all presumed morphological similar pairs were indeed similar, and the dendrogram generated from AFLP data indicated distinct clusters corresponding to each lake and not inter-lake morphological similar pairs. Such results imply that the morphological similarity is due to convergent evolution and not shared ancestry. The congruency of GM and AFLP generated dendrograms imply that GM is capable of picking up phylogenetic signal, and thus GM can be potential tool in phylogenetic systematics.

Alien Genetic Algorithm for Exploration of Search Space

NASA Astrophysics Data System (ADS)

Patel, Narendra; Padhiyar, Nitin

2010-10-01

Genetic Algorithm (GA) is a widely accepted population based stochastic optimization technique used for single and multi objective optimization problems. Various versions of modifications in GA have been proposed in last three decades mainly addressing two issues, namely increasing convergence rate and increasing probability of global minima. While both these. While addressing the first issue, GA tends to converge to a local optima and addressing the second issue corresponds the large computational efforts. Thus, to reduce the contradictory effects of these two aspects, we propose a modification in GA by adding an alien member in the population at every generation. Addition of an Alien member in the current population at every generation increases the probability of obtaining global minima at the same time maintaining higher convergence rate. With two test cases, we have demonstrated the efficacy of the proposed GA by comparing with the conventional GA.

NK cells converge lytic granules to promote cytotoxicity and prevent bystander killing

PubMed Central

Hsu, Hsiang-Ting; Viswanath, Dixita I.; Önfelt, Björn

2016-01-01

Natural killer (NK) cell activation triggers sequential cellular events leading to destruction of diseased cells. We previously identified lytic granule convergence, a dynein- and integrin signal–dependent movement of lysosome-related organelles to the microtubule-organizing center, as an early step in the cell biological process underlying NK cell cytotoxicity. Why lytic granules converge during NK cell cytotoxicity, however, remains unclear. We experimentally controlled the availability of human ligands to regulate NK cell signaling and promote granule convergence with either directed or nondirected degranulation. By the use of acoustic trap microscopy, we generated specific effector–target cell arrangements to define the impact of the two modes of degranulation. NK cells with converged granules had greater targeted and less nonspecific “bystander” killing. Additionally, NK cells in which dynein was inhibited or integrin blocked under physiological conditions demonstrated increased nondirected degranulation and bystander killing. Thus, NK cells converge lytic granules and thereby improve the efficiency of targeted killing and prevent collateral damage to neighboring healthy cells. PMID:27903610

When Generations Collide

ERIC Educational Resources Information Center

Fogg, Piper

2008-01-01

When four generations converge in the academic workplace, it can create serious culture clashes. It is happening across college campuses--in offices as diverse as admissions, student affairs, legal affairs, and technology. It is especially striking in the faculty ranks, where generational challenges have extra significance amid recruiting efforts,…

Geophysical constraints on geodynamic processes at convergent margins: A global perspective

NASA Astrophysics Data System (ADS)

Artemieva, Irina; Thybo, Hans; Shulgin, Alexey

2016-04-01

Convergent margins, being the boundaries between colliding lithospheric plates, form the most disastrous areas in the world due to intensive, strong seismicity and volcanism. We review global geophysical data in order to illustrate the effects of the plate tectonic processes at convergent margins on the crustal and upper mantle structure, seismicity, and geometry of subducting slab. We present global maps of free-air and Bouguer gravity anomalies, heat flow, seismicity, seismic Vs anomalies in the upper mantle, and plate convergence rate, as well as 20 profiles across different convergent margins. A global analysis of these data for three types of convergent margins, formed by ocean-ocean, ocean-continent, and continent-continent collisions, allows us to recognize the following patterns. (1) Plate convergence rate depends on the type of convergent margins and it is significantly larger when, at least, one of the plates is oceanic. However, the oldest oceanic plate in the Pacific ocean has the smallest convergence rate. (2) The presence of an oceanic plate is, in general, required for generation of high-magnitude (M N 8.0) earthquakes and for generating intermediate and deep seismicity along the convergent margins. When oceanic slabs subduct beneath a continent, a gap in the seismogenic zone exists at depths between ca. 250 km and 500 km. Given that the seismogenic zone terminates at ca. 200 km depth in case of continent-continent collision, we propose oceanic origin of subducting slabs beneath the Zagros, the Pamir, and the Vrancea zone. (3) Dip angle of the subducting slab in continent-ocean collision does not correlate neither with the age of subducting oceanic slab, nor with the convergence rate. For ocean-ocean subduction, clear trends are recognized: steeply dipping slabs are characteristic of young subducting plates and of oceanic plates with high convergence rate, with slab rotation towards a near-vertical dip angle at depths below ca. 500 km at very high convergence rate. (4) Local isostasy is not satisfied at the convergent margins as evidenced by strong free air gravity anomalies of positive and negative signs. However, near-isostatic equilibrium may exist in broad zones of distributed deformation such as Tibet. (5) No systematic patterns are recognized in heat flow data due to strong heterogeneity of measured values which are strongly affected by hydrothermal circulation, magmatic activity, crustal faulting, horizontal heat transfer, and also due to low number of heat flow measurements across many margins. (6) Low upper mantle Vs seismic velocities beneath the convergent margins are restricted to the upper 150 km and may be related to mantle wedge melting which is confined to shallow mantle levels. Artemieva, I.M., Thybo, H., and Shulgin, A., 2015. Geophysical constraints on geodynamic processes at convergent margins: A global perspective. Gondwana Research, http://dx.doi.org/10.1016/j.gr.2015.06.010

A STRICTLY CONTRACTIVE PEACEMAN-RACHFORD SPLITTING METHOD FOR CONVEX PROGRAMMING.

PubMed

Bingsheng, He; Liu, Han; Wang, Zhaoran; Yuan, Xiaoming

2014-07-01

In this paper, we focus on the application of the Peaceman-Rachford splitting method (PRSM) to a convex minimization model with linear constraints and a separable objective function. Compared to the Douglas-Rachford splitting method (DRSM), another splitting method from which the alternating direction method of multipliers originates, PRSM requires more restrictive assumptions to ensure its convergence, while it is always faster whenever it is convergent. We first illustrate that the reason for this difference is that the iterative sequence generated by DRSM is strictly contractive, while that generated by PRSM is only contractive with respect to the solution set of the model. With only the convexity assumption on the objective function of the model under consideration, the convergence of PRSM is not guaranteed. But for this case, we show that the first t iterations of PRSM still enable us to find an approximate solution with an accuracy of O (1/ t ). A worst-case O (1/ t ) convergence rate of PRSM in the ergodic sense is thus established under mild assumptions. After that, we suggest attaching an underdetermined relaxation factor with PRSM to guarantee the strict contraction of its iterative sequence and thus propose a strictly contractive PRSM. A worst-case O (1/ t ) convergence rate of this strictly contractive PRSM in a nonergodic sense is established. We show the numerical efficiency of the strictly contractive PRSM by some applications in statistical learning and image processing.

Estimation of Mesoscale Atmospheric Latent Heating Profiles from TRMM Rain Statistics Utilizing a Simple One-Dimensional Model

NASA Technical Reports Server (NTRS)

Iacovazzi, Robert A., Jr.; Prabhakara, C.

2002-01-01

In this study, a model is developed to estimate mesoscale-resolution atmospheric latent heating (ALH) profiles. It utilizes rain statistics deduced from Tropical Rainfall Measuring Mission (TRMM) data, and cloud vertical velocity profiles and regional surface thermodynamic climatologies derived from other available data sources. From several rain events observed over tropical ocean and land, ALH profiles retrieved by this model in convective rain regions reveal strong warming throughout most of the troposphere, while in stratiform rain regions they usually show slight cooling below the freezing level and significant warming above. The mesoscale-average, or total, ALH profiles reveal a dominant stratiform character, because stratiform rain areas are usually much larger than convective rain areas. Sensitivity tests of the model show that total ALH at a given tropospheric level varies by less than +/- 10 % when convective and stratiform rain rates and mesoscale fractional rain areas are perturbed individually by +/- 15 %. This is also found when the non-uniform convective vertical velocity profiles are replaced by one that is uniform. Larger variability of the total ALH profiles arises when climatological ocean- and land-surface temperatures (water vapor mixing ratios) are independently perturbed by +/- 1.0 K (+/- 5%) and +/- 5.0 K (+/- 15%), respectively. At a given tropospheric level, such perturbations can cause a +/- 25% variation of total ALH over ocean, and a factor-of-two sensitivity over land. This sensitivity is reduced substantially if perturbations of surface thermodynamic variables do not change surface relative humidity, or are not extended throughout the entire model evaporation layer. The ALH profiles retrieved in this study agree qualitatively with tropical total diabatic heating profiles deduced in earlier studies. Also, from January and July 1999 ALH-profile climatologies generated separately with TRMM Microwave Imager and Precipitation Radar rain statistics, it is shown that ALH profiles can be retrieved utilizing diverse satellite-derived rain products that offer convective and stratiform discrimination. Therefore, the ALH retrieval model developed in this study can be used to make regional estimates of total diabatic heating profiles in the future Global Precipitation Measurement mission, and to assimilate these profiles into numerical weather forecast and climate models.

Estimation of Mesoscale Atmospheric Latent Heating Profiles from TRMM Rain Statistics Utilizing a Simple One-Dimensional Model

NASA Technical Reports Server (NTRS)

Iacovazzi, Robert A., Jr.; Prabhakara, C.; Lau, William K. M. (Technical Monitor)

2001-01-01

In this study, a model is developed to estimate mesoscale-resolution atmospheric latent heating (ALH) profiles. It utilizes rain statistics deduced from Tropical Rainfall Measuring Mission (TRMM) data, and cloud vertical velocity profiles and regional surface thermodynamic climatologies derived from other available data sources. From several rain events observed over tropical ocean and land, ALH profiles retrieved by this model in convective rain regions reveal strong warming throughout most of the troposphere, while in stratiform rain regions they usually show slight cooling below the freezing level and significant warming above. The mesoscale-average, or total, ALH profiles reveal a dominant stratiform character, because stratiform rain areas are usually much larger than convective rain areas. Sensitivity tests of the model show that total ALH at a given tropospheric level varies by less than +/- 10 % when convective and stratiform rain rates and mesoscale fractional rain areas are perturbed individually by 1 15 %. This is also found when the non-uniform convective vertical velocity profiles are replaced by one that is uniform. Larger variability of the total ALH profiles arises when climatological ocean- and land-surface temperatures (water vapor mixing ratios) are independently perturbed by +/- 1.0 K (+/- 5 %) and +/- 5.0 K (+/- 15 %), respectively. At a given tropospheric level, such perturbations can cause a +/- 25 % variation of total ALH over ocean, and a factor-of-two sensitivity over land. This sensitivity is reduced substantially if perturbations of surface thermodynamic variables do not change surface relative humidity, or are not extended throughout the entire model evaporation layer. The ALH profiles retrieved in this study agree qualitatively with tropical total diabatic heating profiles deduced in earlier studies. Also, from January and July 1999 ALH-profile climatologies generated separately with TRMM Microwave Imager and Precipitation Radar rain statistics, it is shown that ALH profiles can be retrieved utilizing diverse satellite-derived rain products that offer convective and stratiform discrimination. Therefore, the ALH retrieval model developed in this study can be used to make regional estimates of total diabatic heating profiles in the future Global Precipitation Measurement mission, and to assimilate these profiles into numerical weather forecast and climate models.

Cloud Cover Increase with Increasing Aerosol Absorptivity: A Counterexample to the Conventional Semidirect Aerosol Effect

NASA Technical Reports Server (NTRS)

Perlwitz, Jan; Miller, Ron L.

2010-01-01

We reexamine the aerosol semidirect effect using a general circulation model and four cases of the single-scattering albedo of dust aerosols. Contrary to the expected decrease in low cloud cover due to heating by tropospheric aerosols, we find a significant increase with increasing absorptivity of soil dust particles in regions with high dust load, except during Northern Hemisphere winter. The strongest sensitivity of cloud cover to dust absorption is found over land during Northern Hemisphere summer. Here even medium and high cloud cover increase where the dust load is highest. The cloud cover change is directly linked to the change in relative humidity in the troposphere as a result of contrasting changes in specific humidity and temperature. More absorption by aerosols leads to larger diabatic heating and increased warming of the column, decreasing relative humidity. However, a corresponding increase in the specific humidity exceeds the temperature effect on relative humidity. The net effect is more low cloud cover with increasing aerosol absorption. The higher specific humidity where cloud cover strongly increases is attributed to an enhanced convergence of moisture driven by dust radiative heating. Although in some areas our model exhibits a reduction of low cloud cover due to aerosol heating consistent with the conventional description of the semidirect effect, we conclude that the link between aerosols and clouds is more varied, depending also on changes in the atmospheric circulation and the specific humidity induced by the aerosols. Other absorbing aerosols such as black carbon are expected to have a similar effect.

Application of the FUN3D Unstructured-Grid Navier-Stokes Solver to the 4th AIAA Drag Prediction Workshop Cases

NASA Technical Reports Server (NTRS)

Lee-Rausch, Elizabeth M.; Hammond, Dana P.; Nielsen, Eric J.; Pirzadeh, S. Z.; Rumsey, Christopher L.

2010-01-01

FUN3D Navier-Stokes solutions were computed for the 4th AIAA Drag Prediction Workshop grid convergence study, downwash study, and Reynolds number study on a set of node-based mixed-element grids. All of the baseline tetrahedral grids were generated with the VGRID (developmental) advancing-layer and advancing-front grid generation software package following the gridding guidelines developed for the workshop. With maximum grid sizes exceeding 100 million nodes, the grid convergence study was particularly challenging for the node-based unstructured grid generators and flow solvers. At the time of the workshop, the super-fine grid with 105 million nodes and 600 million elements was the largest grid known to have been generated using VGRID. FUN3D Version 11.0 has a completely new pre- and post-processing paradigm that has been incorporated directly into the solver and functions entirely in a parallel, distributed memory environment. This feature allowed for practical pre-processing and solution times on the largest unstructured-grid size requested for the workshop. For the constant-lift grid convergence case, the convergence of total drag is approximately second-order on the finest three grids. The variation in total drag between the finest two grids is only 2 counts. At the finest grid levels, only small variations in wing and tail pressure distributions are seen with grid refinement. Similarly, a small wing side-of-body separation also shows little variation at the finest grid levels. Overall, the FUN3D results compare well with the structured-grid code CFL3D. The FUN3D downwash study and Reynolds number study results compare well with the range of results shown in the workshop presentations.

Large-Scale Atmosphere-Ocean Coupling.

DTIC Science & Technology

1984-05-01

connection. between Pacific tropical diabatic heating anomalies and extratropical circulation system over the North Pacific from East Asia to the...and G. J. Boer, 1972: REFERENCES The General Circulation of the Tropical Atmosphere and Interaction with Extratropical Latitudes. Vol. 1. MIT Press...implications for the development of severe convective storms . Mom. We& Rev.. Chang, C.-P., and K. M. Lau, 1980: Northeasterly cold surges 167, 682-703. and

An evaluation of the precipitation distribution associated with landfalling tropical systems

NASA Astrophysics Data System (ADS)

Atallah, Eyad H.

Several recent landfalling tropical cyclones (e.g. Dennis, Floyd, and Irene 1999) have highlighted a need for a refinement in the forecasting paradigms and techniques in the area of quantitative precipitation forecasting (QPF). Accordingly, several landfalling tropical storms were composited based on the precipitation distribution relative to the cyclone track (i.e. left of, right of, or along track), and cases from each composite were examined using a potential vorticity (PV) and quasi-geostrophic (QG) framework. Results indicate that a left of track precipitation distribution (e.g. Floyd 1999) is characteristic of tropical systems undergoing extratropical transition (ET). In these cases, a significant positively tilted mid-latitude trough approaches the cyclone from the northwest, shifting precipitation to the north-northwest of the cyclone. PV redistribution through diabatic heating then leads to enhanced ridging over and downstream of the tropical cyclone resulting in an increase in the cyclonic advection of vorticity by the thermal wind. Precipitation distribution is heaviest to the right of the track of the storm when downstream intensification of the ridge is important (e.g. David, 1979). Enhancement of the downstream ridge ahead of a weak mid-latitude trough accentuates the PV gradient between the tropical system and the downstream ridge. This, in combination with a slight acceleration in the movement of the tropical system, produces a region of enhanced positive PV advection (implied ascent) between the tropical system and the downstream ridge. Precipitation is heaviest along/very near the track of a storm when shear values are low and/or oriented along the track of the tropical cyclone (e.g. Fran 1996). Without large scale forcing for vertical motion associated with a midlatitude trough, most of the ascent remains concentrated near the storm core in the region of greatest diabatic heating and maximum wind speeds. In all cases, the diabatic enhancement of the downstream ridge is instrumental in the redistribution of precipitation about the tropical system. Unfortunately, this process is not well simulated in operational forecast models, leading to systematic errors in QPF.

Electron-vibration entanglement in the Born-Oppenheimer description of chemical reactions and spectroscopy.

PubMed

McKemmish, Laura K; McKenzie, Ross H; Hush, Noel S; Reimers, Jeffrey R

2015-10-14

Entanglement is sometimes regarded as the quintessential measure of the quantum nature of a system and its significance for the understanding of coupled electronic and vibrational motions in molecules has been conjectured. Previously, we considered the entanglement developed in a spatially localized diabatic basis representation of the electronic states, considering design rules for qubits in a low-temperature chemical quantum computer. We extend this to consider the entanglement developed during high-energy processes. We also consider the entanglement developed using adiabatic electronic basis, providing a novel way for interpreting effects of the breakdown of the Born-Oppenheimer (BO) approximation. We consider: (i) BO entanglement in the ground-state wavefunction relevant to equilibrium thermodynamics, (ii) BO entanglement associated with low-energy wavefunctions relevant to infrared and tunneling spectroscopies, (iii) BO entanglement in high-energy eigenfunctions relevant to chemical reaction processes, and (iv) BO entanglement developed during reactive wavepacket dynamics. A two-state single-mode diabatic model descriptive of a wide range of chemical phenomena is used for this purpose. The entanglement developed by BO breakdown correlates simply with the diameter of the cusp introduced by the BO approximation, and a hierarchy appears between the various BO-breakdown correction terms, with the first-derivative correction being more important than the second-derivative correction which is more important than the diagonal correction. This simplicity is in contrast to the complexity of BO-breakdown effects on thermodynamic, spectroscopic, and kinetic properties. Further, processes poorly treated at the BO level that appear adequately treated using the Born-Huang adiabatic approximation are found to have properties that can only be described using a non-adiabatic description. For the entanglement developed between diabatic electronic states and the nuclear motion, qualitatively differently behavior is found compared to traditional properties of the density matrix and hence entanglement provides new information about system properties. For chemical reactions, this type of entanglement simply builds up as the transition-state region is crossed. It is robust to small changes in parameter values and is therefore more attractive for making quantum qubits than is the related fragile ground-state entanglement, provided that coherent motion at the transition state can be sustained.

Interaction of strong converging shock wave with SF6 gas bubble

NASA Astrophysics Data System (ADS)

Liang, Yu; Zhai, ZhiGang; Luo, XiSheng

2018-06-01

Interaction of a strong converging shock wave with an SF6 gas bubble is studied, focusing on the effects of shock intensity and shock shape on interface evolution. Experimentally, the converging shock wave is generated by shock dynamics theory and the gas bubble is created by soap film technique. The post-shock flow field is captured by a schlieren photography combined with a high-speed video camera. Besides, a three-dimensional program is adopted to provide more details of flow field. After the strong converging shock wave impact, a wide and pronged outward jet, which differs from that in planar shock or weak converging shock condition, is derived from the downstream interface pole. This specific phenomenon is considered to be closely associated with shock intensity and shock curvature. Disturbed by the gas bubble, the converging shocks approaching the convergence center have polygonal shapes, and the relationship between shock intensity and shock radius verifies the applicability of polygonal converging shock theory. Subsequently, the motion of upstream point is discussed, and a modified nonlinear theory considering rarefaction wave and high amplitude effects is proposed. In addition, the effects of shock shape on interface morphology and interface scales are elucidated. These results indicate that the shape as well as shock strength plays an important role in interface evolution.

Efficient Generation and Use of Power Series for Broad Application.

NASA Astrophysics Data System (ADS)

Rudmin, Joseph; Sochacki, James

2017-01-01

A brief history and overview of the Parker-Sockacki Method of Power Series generation is presented. This method generates power series to order n in time n2 for any system of differential equations that has a power series solution. The method is simple enough that novices to differential equations can easily learn it and immediately apply it. Maximal absolute error estimates allow one to determine the number of terms needed to reach desired accuracy. Ratios of coefficients in a solution with global convergence differ signficantly from that for a solution with only local convergence. Divergence of the series prevents one from overlooking poles. The method can always be cast in polynomial form, which allows separation of variables in almost all physical systems, facilitating exploration of hidden symmetries, and is implicitly symplectic.

A two-stage flow-based intrusion detection model for next-generation networks.

PubMed

Umer, Muhammad Fahad; Sher, Muhammad; Bi, Yaxin

2018-01-01

The next-generation network provides state-of-the-art access-independent services over converged mobile and fixed networks. Security in the converged network environment is a major challenge. Traditional packet and protocol-based intrusion detection techniques cannot be used in next-generation networks due to slow throughput, low accuracy and their inability to inspect encrypted payload. An alternative solution for protection of next-generation networks is to use network flow records for detection of malicious activity in the network traffic. The network flow records are independent of access networks and user applications. In this paper, we propose a two-stage flow-based intrusion detection system for next-generation networks. The first stage uses an enhanced unsupervised one-class support vector machine which separates malicious flows from normal network traffic. The second stage uses a self-organizing map which automatically groups malicious flows into different alert clusters. We validated the proposed approach on two flow-based datasets and obtained promising results.

A two-stage flow-based intrusion detection model for next-generation networks

PubMed Central

2018-01-01

The next-generation network provides state-of-the-art access-independent services over converged mobile and fixed networks. Security in the converged network environment is a major challenge. Traditional packet and protocol-based intrusion detection techniques cannot be used in next-generation networks due to slow throughput, low accuracy and their inability to inspect encrypted payload. An alternative solution for protection of next-generation networks is to use network flow records for detection of malicious activity in the network traffic. The network flow records are independent of access networks and user applications. In this paper, we propose a two-stage flow-based intrusion detection system for next-generation networks. The first stage uses an enhanced unsupervised one-class support vector machine which separates malicious flows from normal network traffic. The second stage uses a self-organizing map which automatically groups malicious flows into different alert clusters. We validated the proposed approach on two flow-based datasets and obtained promising results. PMID:29329294

Method and apparatus for automatically generating airfoil performance tables

NASA Technical Reports Server (NTRS)

van Dam, Cornelis P. (Inventor); Mayda, Edward A. (Inventor); Strawn, Roger Clayton (Inventor)

2006-01-01

One embodiment of the present invention provides a system that facilitates automatically generating a performance table for an object, wherein the object is subject to fluid flow. The system operates by first receiving a description of the object and testing parameters for the object. The system executes a flow solver using the testing parameters and the description of the object to produce an output. Next, the system determines if the output of the flow solver indicates negative density or pressure. If not, the system analyzes the output to determine if the output is converging. If converging, the system writes the output to the performance table for the object.

A selective array activation method for the generation of a focused source considering listening position.

PubMed

Song, Min-Ho; Choi, Jung-Woo; Kim, Yang-Hann

2012-02-01

A focused source can provide an auditory illusion of a virtual source placed between the loudspeaker array and the listener. When a focused source is generated by time-reversed acoustic focusing solution, its use as a virtual source is limited due to artifacts caused by convergent waves traveling towards the focusing point. This paper proposes an array activation method to reduce the artifacts for a selected listening point inside an array of arbitrary shape. Results show that energy of convergent waves can be reduced up to 60 dB for a large region including the selected listening point. © 2012 Acoustical Society of America

Idealized numerical modeling of polar mesocyclones dynamics diagnosed by energy budget

NASA Astrophysics Data System (ADS)

Sergeev, Dennis; Stepanenko, Victor

2014-05-01

Polar mesocyclones (MC) refer to a wide class of mesoscale vortices occuring poleward of the main polar front [1]. Their subtype - polar low - is commonly known for its intensity, that can result in windstorm damage of infrastructure in high latitudes. The observational data sparsity and the small size of polar MCs are major limitations for the clear understanding and numerical prediction of the evolution of these objects. The origin of polar MCs is still a matter of uncertainty, though the recent numerical investigations have exposed a strong dependence of the polar mesocyclone development upon the magnitude of baroclinicity and upon the water vapor concentration in the atmosphere. However, most of the previous studies focused on the individual polar low (the so-called case studies), with too many factors affecting it simultaneously and none of them being dominant in polar MC generation. This study focuses on the early stages of polar MC development within an idealized numerical experiments with mesoscale atmospheric model, where it is possible to look deeper into each single physical process. Our aim is to explain the role of such mechanisms as baroclinic instability or diabatic heating by comparing their contribution to the structure and dynamics of the vortex. The baroclinic instability, as reported by many researchers [2], can be a crucial factor in a MC's life cycle, especially in polar regions. Besides the baroclinic instability several diabatic processes can contribute to the energy generation that fuels a polar mesocyclone. One of the key energy sources in polar regions is surface heat fluxes. The other is the moisture content in the atmosphere that can affect the development of the disturbance by altering the latent heat release. To evaluate the relative importance of the diabatic and baroclinic energy sources for the development of the polar mesocyclone we apply energy diagnostics. In other words, we examine the rate of change of the kinetic energy (that can be interpreted as the growth rate of the vortex) and energy conversion in the diagnostic equations for kinetic and available potential energy (APE). The energy budget equations are implemented in two forms. The first approach follows the scheme developed by Lorenz (1955) in which KE and APE are broken into a mean component and an eddy component forming a well-known energy cycle. The second method is based on the energy equations that are strictly derived from the governing equations of the numerical mesoscale model used. The latter approach, hence, takes into account all the approximations and numerical features used in the model. Some conclusions based on the comparison of the described methods are presented in the study. A series of high-resolution experiments is carried out using three-dimensional non-hydrostatic limited-area sigma-coordinate numerical model ReMeDy (Research Mesoscale Dynamics), being developed at Lomonosov Moscow State University [3]. An idealized basic state condition is used for all simulations. It is composed of the zonally oriented baroclinic zone over the sea surface partly covered with ice. To realize a baroclinic channel environment zero-gradient boundary conditions at the meridional lateral oundaries are imposed, while the zonal boundary conditions are periodic. The initialization of the mesocyclone is achieved by creating a small axis-symmetric vortex in the center of the model domain. The baroclinicity and stratification of the basic state, as well as the surface parameters, are varied in the typically observed range. References 1. Heinemann G, Øyvind S. 2013. Workshop On Polar Lows. Bull. Amer. Meteor. Soc. 94: ES123-ES126. 2. Yanase W, Niino H. 2006. Dependence of Polar Low Development on Baroclinicity and Physical Processes: An Idealized High-Resolution Experiment, J. Atmos. Sci. 64: 3044-3067. 3. Chechin DG et al. 2013. Idealized dry quasi 2-D mesoscale simulations of cold-air outbreaks over the marginal sea ice zone with fine and coarse resolution. J. Geophys. Res. 118: 8787-8813.

On the constrained minimization of smooth Kurdyka—Łojasiewicz functions with the scaled gradient projection method

NASA Astrophysics Data System (ADS)

Prato, Marco; Bonettini, Silvia; Loris, Ignace; Porta, Federica; Rebegoldi, Simone

2016-10-01

The scaled gradient projection (SGP) method is a first-order optimization method applicable to the constrained minimization of smooth functions and exploiting a scaling matrix multiplying the gradient and a variable steplength parameter to improve the convergence of the scheme. For a general nonconvex function, the limit points of the sequence generated by SGP have been proved to be stationary, while in the convex case and with some restrictions on the choice of the scaling matrix the sequence itself converges to a constrained minimum point. In this paper we extend these convergence results by showing that the SGP sequence converges to a limit point provided that the objective function satisfies the Kurdyka-Łojasiewicz property at each point of its domain and its gradient is Lipschitz continuous.

Quantification provides a conceptual basis for convergent evolution.

PubMed

Speed, Michael P; Arbuckle, Kevin

2017-05-01

While much of evolutionary biology attempts to explain the processes of diversification, there is an important place for the study of phenotypic similarity across life forms. When similar phenotypes evolve independently in different lineages this is referred to as convergent evolution. Although long recognised, evolutionary convergence is receiving a resurgence of interest. This is in part because new genomic data sets allow detailed and tractable analysis of the genetic underpinnings of convergent phenotypes, and in part because of renewed recognition that convergence may reflect limitations in the diversification of life. In this review we propose that although convergent evolution itself does not require a new evolutionary framework, none the less there is room to generate a more systematic approach which will enable evaluation of the importance of convergent phenotypes in limiting the diversity of life's forms. We therefore propose that quantification of the frequency and strength of convergence, rather than simply identifying cases of convergence, should be considered central to its systematic comprehension. We provide a non-technical review of existing methods that could be used to measure evolutionary convergence, bringing together a wide range of methods. We then argue that quantification also requires clear specification of the level at which the phenotype is being considered, and argue that the most constrained examples of convergence show similarity both in function and in several layers of underlying form. Finally, we argue that the most important and impressive examples of convergence are those that pertain, in form and function, across a wide diversity of selective contexts as these persist in the likely presence of different selection pressures within the environment. © 2016 The Authors. Biological Reviews published by John Wiley & Sons Ltd on behalf of Cambridge Philosophical Society.

The Evolution of the Policy Objectives of South Korea's Broadband Convergence Network from 2004 to 2007

ERIC Educational Resources Information Center

Menon, Siddhartha

2011-01-01

The purpose of this study is to explore the South Korean government's policy objectives for the Broadband Convergence Network (BcN) between 2004 and 2007. The BcN is envisioned as conduit for broadband content and applications. This paper uses generativity as a conceptual framework to determine whether the objectives for the BcN, based on a…

NON-MENDELIAN ETIOLOGIC FACTORS IN NEUROPSYCHIATRIC ILLNESS: PLEIOTROPY, EPIGENETICS, AND CONVERGENCE

PubMed Central

Deutsch, Curtis K; McIlvane, William J

2013-01-01

The target article by Charney on behavior genetics/genomics discusses how numerous molecular factors can inform heritability estimations and genetic association studies. These factors find application in the search for genes for behavioral phenotypes, including neuropsychiatric disorders. We elaborate upon how single causal factors can generate multiple phenotypes, and discuss how multiple causal factors may converge on common neurodevelopmental mechanisms. PMID:23095384

A STRICTLY CONTRACTIVE PEACEMAN–RACHFORD SPLITTING METHOD FOR CONVEX PROGRAMMING

PubMed Central

BINGSHENG, HE; LIU, HAN; WANG, ZHAORAN; YUAN, XIAOMING

2014-01-01

In this paper, we focus on the application of the Peaceman–Rachford splitting method (PRSM) to a convex minimization model with linear constraints and a separable objective function. Compared to the Douglas–Rachford splitting method (DRSM), another splitting method from which the alternating direction method of multipliers originates, PRSM requires more restrictive assumptions to ensure its convergence, while it is always faster whenever it is convergent. We first illustrate that the reason for this difference is that the iterative sequence generated by DRSM is strictly contractive, while that generated by PRSM is only contractive with respect to the solution set of the model. With only the convexity assumption on the objective function of the model under consideration, the convergence of PRSM is not guaranteed. But for this case, we show that the first t iterations of PRSM still enable us to find an approximate solution with an accuracy of O(1/t). A worst-case O(1/t) convergence rate of PRSM in the ergodic sense is thus established under mild assumptions. After that, we suggest attaching an underdetermined relaxation factor with PRSM to guarantee the strict contraction of its iterative sequence and thus propose a strictly contractive PRSM. A worst-case O(1/t) convergence rate of this strictly contractive PRSM in a nonergodic sense is established. We show the numerical efficiency of the strictly contractive PRSM by some applications in statistical learning and image processing. PMID:25620862

Meditate to Create: The Impact of Focused-Attention and Open-Monitoring Training on Convergent and Divergent Thinking

PubMed Central

Colzato, Lorenza S.; Ozturk, Ayca; Hommel, Bernhard

2012-01-01

The practice of meditation has seen a tremendous increase in the western world since the 60s. Scientific interest in meditation has also significantly grown in the past years; however, so far, it has neglected the idea that different type of meditations may drive specific cognitive-control states. In this study we investigate the possible impact of meditation based on focused-attention (FA) and meditation based on open-monitoring (OM) on creativity tasks tapping into convergent and divergent thinking. We show that FA meditation and OM meditation exert specific effect on creativity. First, OM meditation induces a control state that promotes divergent thinking, a style of thinking that allows many new ideas of being generated. Second, FA meditation does not sustain convergent thinking, the process of generating one possible solution to a particular problem. We suggest that the enhancement of positive mood induced by meditating has boosted the effect in the first case and counteracted in the second case. PMID:22529832

A high order accurate finite element algorithm for high Reynolds number flow prediction

NASA Technical Reports Server (NTRS)

Baker, A. J.

1978-01-01

A Galerkin-weighted residuals formulation is employed to establish an implicit finite element solution algorithm for generally nonlinear initial-boundary value problems. Solution accuracy, and convergence rate with discretization refinement, are quantized in several error norms, by a systematic study of numerical solutions to several nonlinear parabolic and a hyperbolic partial differential equation characteristic of the equations governing fluid flows. Solutions are generated using selective linear, quadratic and cubic basis functions. Richardson extrapolation is employed to generate a higher-order accurate solution to facilitate isolation of truncation error in all norms. Extension of the mathematical theory underlying accuracy and convergence concepts for linear elliptic equations is predicted for equations characteristic of laminar and turbulent fluid flows at nonmodest Reynolds number. The nondiagonal initial-value matrix structure introduced by the finite element theory is determined intrinsic to improved solution accuracy and convergence. A factored Jacobian iteration algorithm is derived and evaluated to yield a consequential reduction in both computer storage and execution CPU requirements while retaining solution accuracy.

Spectroscopy of a plasma formed in the vicinity of implosion of the shock wave generated by underwater electrical explosion of spherical wire array

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

Antonov, O.; Efimov, S.; Gurovich, V. Tz.

The results of visible spectroscopy of the plasma formed inside a copper capillary placed at the equatorial plane of an underwater electrically exploded spherical wire array (30 mm in diameter; 40 wires, each of 100 μm in diameter) are reported. In the experiments, a pulsed power generator with current amplitude of ∼300 kA and rise time of ∼1.1 μs was used to produce wire array explosion accompanied by the formation of a converging strong shock wave. The data obtained support the assumption of uniformity of the shock wave along the main path of its convergence. The spectroscopic measurements show that this rather simple methodmore » of formation of a converging strong shock wave can be used successfully for studying the shock wave's interaction with matter and the evaporation processes of atoms from a target.« less

The new world of discovery, invention, and innovation: convergence of knowledge, technology, and society

NASA Astrophysics Data System (ADS)

Roco, Mihail C.; Bainbridge, William S.

2013-09-01

Convergence of knowledge and technology for the benefit of society (CKTS) is the core opportunity for progress in the twenty-first century. CKTS is defined as the escalating and transformative interactions among seemingly different disciplines, technologies, communities, and domains of human activity to achieve mutual compatibility, synergism, and integration, and through this process to create added value and branch out to meet shared goals. Convergence has been progressing by stages over the past several decades, beginning with nanotechnology for the material world, followed by convergence of nanotechnology, biotechnology, information, and cognitive science (NBIC) for emerging technologies. CKTS is the third level of convergence. It suggests a general process to advance creativity, innovation, and societal progress based on five general purpose principles: (1) the interdependence of all components of nature and society, (2) decision analysis for research, development, and applications based on dynamic system-logic deduction, (3) enhancement of creativity and innovation through evolutionary processes of convergence that combines existing principles and divergence that generates new ones, (4) the utility of higher-level cross-domain languages to generate new solutions and support transfer of new knowledge, and (5) the value of vision-inspired basic research embodied in grand challenges. CKTS is a general purpose approach in knowledge society. It allows society to answer questions and resolve problems that isolated capabilities cannot, as well as to create new competencies, knowledge, and technologies on this basis. Possible solutions are outlined for key societal challenges in the next decade, including support for foundational emerging technologies NBIC to penetrate essential platforms of human activity and create new industries and jobs, improve lifelong wellness and human potential, achieve personalized and integrated healthcare and education, and secure a sustainable quality of life for all. This paper provides a 10-year "NBIC2" vision within a longer-term framework for converging technology and human progress outlined in a previous study of unifying principles across "NBIC" fields that began with nanotechnology, biotechnology, information technology, and technologies based on and enabling cognitive science (Roco and Bainbridge, Converging technologies for improving human performance: nanotechnology, biotechnology, information technology and cognitive sciences, 2003).

Paradigms for Tropical-Cyclone Intensification

DTIC Science & Technology

2011-01-01

Hurricane Opal (1995) using the Geo- physical Fluid Dynamics Laboratory hurricane prediction model, Möller and Shapiro (2002) found unbalanced flow...al. (2008) calculations on an f -plane, described in section 6.1. A specific aim was to deter- mine the separate contributions of diabatic heating and... Opal as diagnosed from a GFDL model forecast. Mon. Wea. Rev., 130, 1866-1881. Marks FD Shay LK. 1998: Landfalling tropical cyclones: Forecast

Quantum dynamics intervened by repeated nonselective measurements

NASA Astrophysics Data System (ADS)

Filippov, Sergey N.

We derive the theory of open quantum system dynamics intervened by a series of nonselective measurements. We analyze the cases of time-independent and time-dependent Hamiltonian dynamics between the measurements and find the approximate master equation in the stroboscopic limit. We also consider a situation, in which the measurement basis changes in time, and illustrate it by nonselective measurements in the basis of diabatic states of the Landau-Zener model.

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.

PubMed

Aquilante, Francesco; Autschbach, Jochen; Carlson, Rebecca K; Chibotaru, Liviu F; Delcey, Mickaël G; De Vico, Luca; Fdez Galván, Ignacio; Ferré, Nicolas; Frutos, Luis Manuel; Gagliardi, Laura; Garavelli, Marco; Giussani, Angelo; Hoyer, Chad E; Li Manni, Giovanni; Lischka, Hans; Ma, Dongxia; Malmqvist, Per Åke; Müller, Thomas; Nenov, Artur; Olivucci, Massimo; Pedersen, Thomas Bondo; Peng, Daoling; Plasser, Felix; Pritchard, Ben; Reiher, Markus; Rivalta, Ivan; Schapiro, Igor; Segarra-Martí, Javier; Stenrup, Michael; Truhlar, Donald G; Ungur, Liviu; Valentini, Alessio; Vancoillie, Steven; Veryazov, Valera; Vysotskiy, Victor P; Weingart, Oliver; Zapata, Felipe; Lindh, Roland

2016-02-15

In this report, we summarize and describe the recent unique updates and additions to the Molcas quantum chemistry program suite as contained in release version 8. These updates include natural and spin orbitals for studies of magnetic properties, local and linear scaling methods for the Douglas-Kroll-Hess transformation, the generalized active space concept in MCSCF methods, a combination of multiconfigurational wave functions with density functional theory in the MC-PDFT method, additional methods for computation of magnetic properties, methods for diabatization, analytical gradients of state average complete active space SCF in association with density fitting, methods for constrained fragment optimization, large-scale parallel multireference configuration interaction including analytic gradients via the interface to the Columbus package, and approximations of the CASPT2 method to be used for computations of large systems. In addition, the report includes the description of a computational machinery for nonlinear optical spectroscopy through an interface to the QM/MM package Cobramm. Further, a module to run molecular dynamics simulations is added, two surface hopping algorithms are included to enable nonadiabatic calculations, and the DQ method for diabatization is added. Finally, we report on the subject of improvements with respects to alternative file options and parallelization. © 2015 Wiley Periodicals, Inc.

The North Atlantic Waveguide and Downstream Impact Experiment (NAWDEX): First results

NASA Astrophysics Data System (ADS)

Craig, George; Schäfler, Andreas; Ament, Felix; Arbogast, Philippe; Crewell, Susanne; Doyle, James; Hirsch, Lutz; Mayer, Bernhard; McTaggart-Cowan, Ron; Methven, John; Rahm, Stephan; Rautenhaus, Marc; Reitebuch, Oliver; Rivière, Gwendal; Vaughan, Geraint; Wendisch, Manfred; Wernli, Heini; Wirth, Martin; Witschas, Benjamin

2017-04-01

First results will be presented from the NAWDEX experiment, an international field campaign with the overall goal of increasing the physical understanding and quantifying the effects of diabatic processes on disturbances to the jet stream over the North Atlantic, their influence on downstream propagation, and consequences for high-impact weather in Europe. The campaign took place from 19 September to 18 October 2016, and deployed a variety of remote-sensing and in-situ instruments that provided an extraordinarily detailed picture of the interacting dynamics and thermodynamics. Thirteen intensive observation periods took place over the course of the campaign, including moisture inflow and diabatic processes in warm conveyor belts, cloud and dynamical structure in outflow and ridge-building events, as well as other events This presentation will briefly review the weather events that were observed during NAWDEX and give a preliminary evaluation of how the observations contribute to new understanding of midlatitude weather systems. As an example, an analysis of the structure and evolution of ex-Tropical Storm Karl will be presented. This system was observed by a sequence of aircraft flights over a period of six days, as it moved from the subtropics into the midlatitudes off the coast of North America, reintensified explosively as a midlatitude cyclone south of Greenland, and eventually contributed to poor precipitation forecasts for Norway.

Theoretical Study of the Jahn-Teller effect in CH3CN+ (X2E) and CD3CN+ (X2E): multimode spin-vibronic energy level calculations.

PubMed

Zhang, Shiyang; Mo, Yuxiang

2009-10-15

The spin-vibronic energy levels for CH(3)CN(+)(X(2)E) and CD(3)CN(+)(X(2)E) have been calculated using a diabatic model including multimode vibronic couplings and spin-orbit interaction without adjusting any parameter. The diabatic potential energy surfaces are represented by the Taylor expansions including linear, quadratic and bilinear vibronic coupling terms. The normal coordinates used in the Taylor expansion were expressed by the mass-weighted Cartesian coordinates. The adiabatic potential energy surfaces for CH(3)CN(+) and CD(3)CN(+) were calculated at the level of CASPT2/cc-pvtz, and the spin-orbit coupling constant was calculated at the level of MRCI/CAS/cc-pvtz. The spin-orbit energy splittings for the ground vibrational states of CH(3)CN(+)(X(2)E) and CD(3)CN(+)(X(2)E) are 20 and 16 cm(-1), respectively, which are resulted from the quenching of the spin-orbit coupling strength of 51 cm(-1). The calculated spin-vibronic levels are in good agreement with the experimental data. The calculation results show that the Jahn-Teller effects in CH(3)CN(+)(X(2)E) and CD(3)CN(+)(X(2)E) are essential to understand their spin-vibronic energy structure.

The Yearly Variation in Fall-Winter Arctic Winter Vortex Descent

NASA Technical Reports Server (NTRS)

Schoeberl, Mark R.; Newman, Paul A.

1999-01-01

Using the change in HALOE methane profiles from early September to late March, we have estimated the minimum amount of diabatic descent within the polar which takes place during Arctic winter. The year to year variations are a result in the year to year variations in stratospheric wave activity which (1) modify the temperature of the vortex and thus the cooling rate; (2) reduce the apparent descent by mixing high amounts of methane into the vortex. The peak descent amounts from HALOE methane vary from l0km -14km near the arrival altitude of 25 km. Using a diabatic trajectory calculation, we compare forward and backward trajectories over the course of the winter using UKMO assimilated stratospheric data. The forward calculation agrees fairly well with the observed descent. The backward calculation appears to be unable to produce the observed amount of descent, but this is only an apparent effect due to the density decrease in parcels with altitude. Finally we show the results for unmixed descent experiments - where the parcels are fixed in latitude and longitude and allowed to descend based on the local cooling rate. Unmixed descent is found to always exceed mixed descent, because when normal parcel motion is included, the path average cooling is always less than the cooling at a fixed polar point.

Revisiting Gill's Circulation. Dynamic Response to Diabatic Heating of Different Horizontal Extents

NASA Astrophysics Data System (ADS)

Reboredo, B.; Bellon, G.

2017-12-01

The horizontal extent of diabatic heating associated with the MJO is thought to be crucial to its development, and the inability of GCMs to simulate the spatial, horizontal organization of clouds is considered a leading hypothesis to explain their limited capacity to simulate MJO events. This prevents the MJO large-circulation response from developing and feeding back on the development of clouds. We apply mid-tropospheric heating of different size in simple linear and non-linear models of the tropical atmosphere following Gill's seminal work on heat-induced tropical circulations. Results show that there is a scale for which the characteristic circulation {Γ c} for the vertical advection of moisture to produce the latent heat mean {Q} gives a rough estimate of the real world MJO scale. Overturning circulation flow rates above {Γ c} account for a circulation that transports more moisture than necessary to be maintained, and below {Γ c}, circulation would not transport enough moisture to maintain circulation. This dynamic scale might constrain the size of the spatially-organised convection necessary to the development of an MJO event. However, other effects are expected to modulate this scale, such as vertical advection of moisture anomalies, horizontal advection, evaporation, radiative heating, and sensible heat fluxes.

Quasi-Geostrophic Diagnosis of Mixed-Layer Dynamics Embedded in a Mesoscale Turbulent Field

NASA Astrophysics Data System (ADS)

Chavanne, C. P.; Klein, P.

2016-02-01

A new quasi-geostrophic model has been developed to diagnose the three-dimensional circulation, including the vertical velocity, in the upper ocean from high-resolution observations of sea surface height and buoyancy. The formulation for the adiabatic component departs from the classical surface quasi-geostrophic framework considered before since it takes into account the stratification within the surface mixed-layer that is usually much weaker than that in the ocean interior. To achieve this, the model approximates the ocean with two constant-stratification layers : a finite-thickness surface layer (or the mixed-layer) and an infinitely-deep interior layer. It is shown that the leading-order adiabatic circulation is entirely determined if both the surface streamfunction and buoyancy anomalies are considered. The surface layer further includes a diabatic dynamical contribution. Parameterization of diabatic vertical velocities is based on their restoring impacts of the thermal-wind balance that is perturbed by turbulent vertical mixing of momentum and buoyancy. The model skill in reproducing the three-dimensional circulation in the upper ocean from surface data is checked against the output of a high-resolution primitive-equation numerical simulation. Correlation between simulated and diagnosed vertical velocities are significantly improved in the mixed-layer for the new model compared to the classical surface quasi-geostrophic model, reaching 0.9 near the surface.

The influence of asymmetric convections on typhoon cyclonic deflection tracks across Taiwan

NASA Astrophysics Data System (ADS)

Hsu, L. H.; Su, S. H.

2016-12-01

This study focus on the mechanisms of typhoon cyclonic deflection tracks (CDT) approaching the east coast of Taiwan. We analyzed for 84 landfall typhoons which has 49 CDT cases, 18 cases are with very large deflection angles (DA) ( > 20°) and another 7 cases are with cyclonic looping tracks (CLT). Most of the large DA and CLT cases are with relatively slow translation speeds of 4 m s-1 and occurred near the east coast, north of 23 °N in Taiwan. The Weather Research and Forecasting (WRF) Model was used to simulate the typhoon CDT cases. We use the potential vorticity (PV) tendency diagnosis to analyze the typhoon movements, and decompose the wave number one component of PV tendencies into horizontal advection (HA), vertical advection (VA) and diabatic heating (DH) terms. The northern landfall storms have significant vorticity stretching and subsidence warming to the south of the storm. The subsidence warming suppresses convections and produces heating asymmetries for the typhoon structure. The vorticity stretching (VA effect) and diabatic heating asymmetries (DH effect) which lead the southwestward deflection storm motion. The HA effect in general does not contribute to the CDT. Our results highlight the effects of vorticity stretching and asymmetric convective heating in producing the CDT to north of 23 °N near the east coast of Taiwan.

Wired and wireless convergent extended-reach optical access network using direct-detection of all-optical OFDM super-channel signal.

PubMed

Chow, C W; Yeh, C H; Sung, J Y; Hsu, C W

2014-12-15

We propose and demonstrate the feasibility of using all-optical orthogonal frequency division multiplexing (AO-OFDM) for the convergent optical wired and wireless access networks. AO-OFDM relies on all-optically generated orthogonal subcarriers; hence, high data rate (> 100 Gb/s) can be easily achieved without hitting the speed limit of electronic digital-to-analog and analog-to-digital converters (DAC/ADC). A proof-of-concept convergent access network using AO-OFDM super-channel (SC) is demonstrated supporting 40 - 100 Gb/s wired and gigabit/s 100 GHz millimeter-wave (MMW) ROF transmissions.

Genetic architecture underlying convergent evolution of egg-laying behavior in a seed-feeding beetle.

PubMed

Fox, Charles W; Wagner, James D; Cline, Sara; Thomas, Frances Ann; Messina, Frank J

2009-05-01

Independent populations subjected to similar environments often exhibit convergent evolution. An unresolved question is the frequency with which such convergence reflects parallel genetic mechanisms. We examined the convergent evolution of egg-laying behavior in the seed-feeding beetle Callosobruchus maculatus. Females avoid ovipositing on seeds bearing conspecific eggs, but the degree of host discrimination varies among geographic populations. In a previous experiment, replicate lines switched from a small host to a large one evolved reduced discrimination after 40 generations. We used line crosses to determine the genetic architecture underlying this rapid response. The most parsimonious genetic models included dominance and/or epistasis for all crosses. The genetic architecture underlying reduced discrimination in two lines was not significantly different from the architecture underlying differences between geographic populations, but the architecture underlying the divergence of a third line differed from all others. We conclude that convergence of this complex trait may in some cases involve parallel genetic mechanisms.

Parametric convergence sensitivity and validation of a finite element model of the human lumbar spine.

PubMed

Ayturk, Ugur M; Puttlitz, Christian M

2011-08-01

The primary objective of this study was to generate a finite element model of the human lumbar spine (L1-L5), verify mesh convergence for each tissue constituent and perform an extensive validation using both kinematic/kinetic and stress/strain data. Mesh refinement was accomplished via convergence of strain energy density (SED) predictions for each spinal tissue. The converged model was validated based on range of motion, intradiscal pressure, facet force transmission, anterolateral cortical bone strain and anterior longitudinal ligament deformation predictions. Changes in mesh resolution had the biggest impact on SED predictions under axial rotation loading. Nonlinearity of the moment-rotation curves was accurately simulated and the model predictions on the aforementioned parameters were in good agreement with experimental data. The validated and converged model will be utilised to study the effects of degeneration on the lumbar spine biomechanics, as well as to investigate the mechanical underpinning of the contemporary treatment strategies.

Some functional limit theorems for compound Cox processes

NASA Astrophysics Data System (ADS)

Korolev, Victor Yu.; Chertok, A. V.; Korchagin, A. Yu.; Kossova, E. V.; Zeifman, Alexander I.

2016-06-01

An improved version of the functional limit theorem is proved establishing weak convergence of random walks generated by compound doubly stochastic Poisson processes (compound Cox processes) to Lévy processes in the Skorokhod space under more realistic moment conditions. As corollaries, theorems are proved on convergence of random walks with jumps having finite variances to Lévy processes with variance-mean mixed normal distributions, in particular, to stable Lévy processes.

Some functional limit theorems for compound Cox processes

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

Korolev, Victor Yu.; Institute of Informatics Problems FRC CSC RAS; Chertok, A. V.

2016-06-08

An improved version of the functional limit theorem is proved establishing weak convergence of random walks generated by compound doubly stochastic Poisson processes (compound Cox processes) to Lévy processes in the Skorokhod space under more realistic moment conditions. As corollaries, theorems are proved on convergence of random walks with jumps having finite variances to Lévy processes with variance-mean mixed normal distributions, in particular, to stable Lévy processes.

Rapid divergence and convergence of life-history in experimentally evolved Drosophila melanogaster.

PubMed

Burke, Molly K; Barter, Thomas T; Cabral, Larry G; Kezos, James N; Phillips, Mark A; Rutledge, Grant A; Phung, Kevin H; Chen, Richard H; Nguyen, Huy D; Mueller, Laurence D; Rose, Michael R

2016-09-01

Laboratory selection experiments are alluring in their simplicity, power, and ability to inform us about how evolution works. A longstanding challenge facing evolution experiments with metazoans is that significant generational turnover takes a long time. In this work, we present data from a unique system of experimentally evolved laboratory populations of Drosophila melanogaster that have experienced three distinct life-history selection regimes. The goal of our study was to determine how quickly populations of a certain selection regime diverge phenotypically from their ancestors, and how quickly they converge with independently derived populations that share a selection regime. Our results indicate that phenotypic divergence from an ancestral population occurs rapidly, within dozens of generations, regardless of that population's evolutionary history. Similarly, populations sharing a selection treatment converge on common phenotypes in this same time frame, regardless of selection pressures those populations may have experienced in the past. These patterns of convergence and divergence emerged much faster than expected, suggesting that intermediate evolutionary history has transient effects in this system. The results we draw from this system are applicable to other experimental evolution projects, and suggest that many relevant questions can be sufficiently tested on shorter timescales than previously thought. © 2016 The Author(s). Evolution © 2016 The Society for the Study of Evolution.

The convergence analysis of SpikeProp algorithm with smoothing L1∕2 regularization.

PubMed

Zhao, Junhong; Zurada, Jacek M; Yang, Jie; Wu, Wei

2018-07-01

Unlike the first and the second generation artificial neural networks, spiking neural networks (SNNs) model the human brain by incorporating not only synaptic state but also a temporal component into their operating model. However, their intrinsic properties require expensive computation during training. This paper presents a novel algorithm to SpikeProp for SNN by introducing smoothing L 1∕2 regularization term into the error function. This algorithm makes the network structure sparse, with some smaller weights that can be eventually removed. Meanwhile, the convergence of this algorithm is proved under some reasonable conditions. The proposed algorithms have been tested for the convergence speed, the convergence rate and the generalization on the classical XOR-problem, Iris problem and Wisconsin Breast Cancer classification. Copyright © 2018 Elsevier Ltd. All rights reserved.

Stationary Waves of the Ice Age Climate.

NASA Astrophysics Data System (ADS)

Cook, Kerry H.; Held, Isaac M.

1988-08-01

A linearized, steady state, primitive equation model is used to simulate the climatological zonal asymmetries (stationary eddies) in the wind and temperature fields of the 18 000 YBP climate during winter. We compare these results with the eddies simulated in the ice age experiments of Broccoli and Manabe, who used CLIMAP boundary conditions and reduced atmospheric CO2 in an atmospheric general circulation model (GCM) coupled with a static mixed layer ocean model. The agreement between the models is good, indicating that the linear model can be used to evaluate the relative influences of orography, diabatic heating, and transient eddy heat and momentum transports in generating stationary waves. We find that orographic forcing dominates in the ice age climate. The mechanical influence of the continental ice sheets on the atmosphere is responsible for most of the changes between the present day and ice age stationary eddies. This concept of the ice age climate is complicated by the sensitivity of the stationary eddies to the large increase in the magnitude of the zonal mean meridional temperature gradient simulated in the ice age GCM.

Evolutionary conservatism and convergence both lead to striking similarity in ecology, morphology and performance across continents in frogs.

PubMed

Moen, Daniel S; Irschick, Duncan J; Wiens, John J

2013-12-22

Many clades contain ecologically and phenotypically similar species across continents, yet the processes generating this similarity are largely unstudied, leaving fundamental questions unanswered. Is similarity in morphology and performance across assemblages caused by evolutionary convergence or by biogeographic dispersal of evolutionarily conserved ecotypes? Does convergence to new ecological conditions erase evidence of past adaptation? Here, we analyse ecology, morphology and performance in frog assemblages from three continents (Asia, Australia and South America), assessing the importance of dispersal and convergent evolution in explaining similarity across regions. We find three striking results. First, species using the same microhabitat type are highly similar in morphology and performance across both clades and continents. Second, some species on different continents owe their similarity to dispersal and evolutionary conservatism (rather than evolutionary convergence), even over vast temporal and spatial scales. Third, in one case, an ecologically specialized ancestor radiated into diverse ecotypes that have converged with those on other continents, largely erasing traces of past adaptation to their ancestral ecology. Overall, our study highlights the roles of both evolutionary conservatism and convergence in explaining similarity in species traits over large spatial and temporal scales and demonstrates a statistical framework for addressing these questions in other systems.

Evolutionary conservatism and convergence both lead to striking similarity in ecology, morphology and performance across continents in frogs

PubMed Central

Moen, Daniel S.; Irschick, Duncan J.; Wiens, John J.

2013-01-01

Many clades contain ecologically and phenotypically similar species across continents, yet the processes generating this similarity are largely unstudied, leaving fundamental questions unanswered. Is similarity in morphology and performance across assemblages caused by evolutionary convergence or by biogeographic dispersal of evolutionarily conserved ecotypes? Does convergence to new ecological conditions erase evidence of past adaptation? Here, we analyse ecology, morphology and performance in frog assemblages from three continents (Asia, Australia and South America), assessing the importance of dispersal and convergent evolution in explaining similarity across regions. We find three striking results. First, species using the same microhabitat type are highly similar in morphology and performance across both clades and continents. Second, some species on different continents owe their similarity to dispersal and evolutionary conservatism (rather than evolutionary convergence), even over vast temporal and spatial scales. Third, in one case, an ecologically specialized ancestor radiated into diverse ecotypes that have converged with those on other continents, largely erasing traces of past adaptation to their ancestral ecology. Overall, our study highlights the roles of both evolutionary conservatism and convergence in explaining similarity in species traits over large spatial and temporal scales and demonstrates a statistical framework for addressing these questions in other systems. PMID:24174109

An alternative extragradient projection method for quasi-equilibrium problems.

PubMed

Chen, Haibin; Wang, Yiju; Xu, Yi

2018-01-01

For the quasi-equilibrium problem where the players' costs and their strategies both depend on the rival's decisions, an alternative extragradient projection method for solving it is designed. Different from the classical extragradient projection method whose generated sequence has the contraction property with respect to the solution set, the newly designed method possesses an expansion property with respect to a given initial point. The global convergence of the method is established under the assumptions of pseudomonotonicity of the equilibrium function and of continuity of the underlying multi-valued mapping. Furthermore, we show that the generated sequence converges to the nearest point in the solution set to the initial point. Numerical experiments show the efficiency of the method.

Mixed Methods Case Study of Generational Patterns in Responses to Shame and Guilt

ERIC Educational Resources Information Center

Ng, Tony

2013-01-01

Moral socialization and moral learning are antecedents of moral motivation. As many as 4 generations interact in workplace and education settings; hence, a deeper understanding of the moral motivation of members of those generations is needed. The purpose of this convergent mixed methods case study was to understand the moral motivation of 5…

The Biermann Catastrophe in Numerical Magnetohydrodynamics

NASA Astrophysics Data System (ADS)

Graziani, Carlo; Tzeferacos, Petros; Lee, Dongwook; Lamb, Donald Q.; Weide, Klaus; Fatenejad, Milad; Miller, Joshua

2015-03-01

The Biermann battery effect is frequently invoked in cosmic magnetogenesis and studied in high-energy density laboratory physics experiments. Generation of magnetic fields by the Biermann effect due to misaligned density and temperature gradients in smooth flow behind shocks is well known. We show that a Biermann-effect magnetic field is also generated within shocks. Direct implementation of the Biermann effect in MHD codes does not capture this physical process, and worse, it produces unphysical magnetic fields at shocks whose value does not converge with resolution. We show that this convergence breakdown is due to naive discretization, which fails to account for the fact that discretized irrotational vector fields have spurious solenoidal components that grow without bound near a discontinuity. We show that careful consideration of the kinetics of ion viscous shocks leads to a formulation of the Biermann effect that gives rise to a convergent algorithm. We note two novel physical effects: a resistive magnetic precursor, in which a Biermann-generated field in the shock “leaks” resistively upstream, and a thermal magnetic precursor, in which a field is generated by the Biermann effect ahead of the shock front owing to gradients created by the shock’s electron thermal conduction precursor. Both effects appear to be potentially observable in experiments at laser facilities. We reexamine published studies of magnetogenesis in galaxy cluster formation and conclude that the simulations in question had inadequate resolution to reliably estimate the field generation rate. Corrected estimates suggest primordial field values in the range B˜ {{10}-22}-10-19 G by z = 3.

Single and simultaneous binary mergers in Wright-Fisher genealogies.

PubMed

Melfi, Andrew; Viswanath, Divakar

2018-05-01

The Kingman coalescent is a commonly used model in genetics, which is often justified with reference to the Wright-Fisher (WF) model. Current proofs of convergence of WF and other models to the Kingman coalescent assume a constant sample size. However, sample sizes have become quite large in human genetics. Therefore, we develop a convergence theory that allows the sample size to increase with population size. If the haploid population size is N and the sample size is N 1∕3-ϵ , ϵ>0, we prove that Wright-Fisher genealogies involve at most a single binary merger in each generation with probability converging to 1 in the limit of large N. Single binary merger or no merger in each generation of the genealogy implies that the Kingman partition distribution is obtained exactly. If the sample size is N 1∕2-ϵ , Wright-Fisher genealogies may involve simultaneous binary mergers in a single generation but do not involve triple mergers in the large N limit. The asymptotic theory is verified using numerical calculations. Variable population sizes are handled algorithmically. It is found that even distant bottlenecks can increase the probability of triple mergers as well as simultaneous binary mergers in WF genealogies. Copyright © 2018 Elsevier Inc. All rights reserved.

Neuronal Cell Fate Specification by the Convergence of Different Spatiotemporal Cues on a Common Terminal Selector Cascade

PubMed Central

Rubio-Ferrera, Irene; Millán-Crespo, Irene; Contero-García, Patricia; Bahrampour, Shahrzad

2016-01-01

Specification of the myriad of unique neuronal subtypes found in the nervous system depends upon spatiotemporal cues and terminal selector gene cascades, often acting in sequential combinatorial codes to determine final cell fate. However, a specific neuronal cell subtype can often be generated in different parts of the nervous system and at different stages, indicating that different spatiotemporal cues can converge on the same terminal selectors to thereby generate a similar cell fate. However, the regulatory mechanisms underlying such convergence are poorly understood. The Nplp1 neuropeptide neurons in the Drosophila ventral nerve cord can be subdivided into the thoracic-ventral Tv1 neurons and the dorsal-medial dAp neurons. The activation of Nplp1 in Tv1 and dAp neurons depends upon the same terminal selector cascade: col>ap/eya>dimm>Nplp1. However, Tv1 and dAp neurons are generated by different neural progenitors (neuroblasts) with different spatiotemporal appearance. Here, we find that the same terminal selector cascade is triggered by Kr/pdm>grn in dAp neurons, but by Antp/hth/exd/lbe/cas in Tv1 neurons. Hence, two different spatiotemporal combinations can funnel into a common downstream terminal selector cascade to determine a highly related cell fate. PMID:27148744

Statistical characterization of planar two-dimensional Rayleigh-Taylor mixing layers

NASA Astrophysics Data System (ADS)

Sendersky, Dmitry

2000-10-01

The statistical evolution of a planar, randomly perturbed fluid interface subject to Rayleigh-Taylor instability is explored through numerical simulation in two space dimensions. The data set, generated by the front-tracking code FronTier, is highly resolved and covers a large ensemble of initial perturbations, allowing a more refined analysis of closure issues pertinent to the stochastic modeling of chaotic fluid mixing. We closely approach a two-fold convergence of the mean two-phase flow: convergence of the numerical solution under computational mesh refinement, and statistical convergence under increasing ensemble size. Quantities that appear in the two-phase averaged Euler equations are computed directly and analyzed for numerical and statistical convergence. Bulk averages show a high degree of convergence, while interfacial averages are convergent only in the outer portions of the mixing zone, where there is a coherent array of bubble and spike tips. Comparison with the familiar bubble/spike penetration law h = alphaAgt 2 is complicated by the lack of scale invariance, inability to carry the simulations to late time, the increasing Mach numbers of the bubble/spike tips, and sensitivity to the method of data analysis. Finally, we use the simulation data to analyze some constitutive properties of the mixing process.

On the Convergence Analysis of the Optimized Gradient Method.

PubMed

Kim, Donghwan; Fessler, Jeffrey A

2017-01-01

This paper considers the problem of unconstrained minimization of smooth convex functions having Lipschitz continuous gradients with known Lipschitz constant. We recently proposed the optimized gradient method for this problem and showed that it has a worst-case convergence bound for the cost function decrease that is twice as small as that of Nesterov's fast gradient method, yet has a similarly efficient practical implementation. Drori showed recently that the optimized gradient method has optimal complexity for the cost function decrease over the general class of first-order methods. This optimality makes it important to study fully the convergence properties of the optimized gradient method. The previous worst-case convergence bound for the optimized gradient method was derived for only the last iterate of a secondary sequence. This paper provides an analytic convergence bound for the primary sequence generated by the optimized gradient method. We then discuss additional convergence properties of the optimized gradient method, including the interesting fact that the optimized gradient method has two types of worstcase functions: a piecewise affine-quadratic function and a quadratic function. These results help complete the theory of an optimal first-order method for smooth convex minimization.

On the Convergence Analysis of the Optimized Gradient Method

PubMed Central

Kim, Donghwan; Fessler, Jeffrey A.

2016-01-01

This paper considers the problem of unconstrained minimization of smooth convex functions having Lipschitz continuous gradients with known Lipschitz constant. We recently proposed the optimized gradient method for this problem and showed that it has a worst-case convergence bound for the cost function decrease that is twice as small as that of Nesterov’s fast gradient method, yet has a similarly efficient practical implementation. Drori showed recently that the optimized gradient method has optimal complexity for the cost function decrease over the general class of first-order methods. This optimality makes it important to study fully the convergence properties of the optimized gradient method. The previous worst-case convergence bound for the optimized gradient method was derived for only the last iterate of a secondary sequence. This paper provides an analytic convergence bound for the primary sequence generated by the optimized gradient method. We then discuss additional convergence properties of the optimized gradient method, including the interesting fact that the optimized gradient method has two types of worstcase functions: a piecewise affine-quadratic function and a quadratic function. These results help complete the theory of an optimal first-order method for smooth convex minimization. PMID:28461707

Diagnostics of severe convection and subsynoptic scale ageostrophic circulations

NASA Technical Reports Server (NTRS)

1985-01-01

Diagnostics of severe convection and subsynoptic scale ageostrophic circulations are reported. Mesoscale circulations through forcing of ageostrophic motion by adiabatic, diabatic and frictional processes were studied. The development and application of a hybrid isentropic sigma coordinate numerical model was examined. The numerical model simulates mesoscale ageostrophic circulations associated with propagating jet streaks and severe convection. A complete list of publications and these completed through support of the NASA severe storms research project is included.

Evaluating Vertical Moisture Structure of the Madden-Julian Oscillation in Contemporary GCMs

NASA Astrophysics Data System (ADS)

Guan, B.; Jiang, X.; Waliser, D. E.

2013-12-01

The Madden-Julian Oscillation (MJO) remains a major challenge in our understanding and modeling of the tropical convection and circulation. Many models have troubles in realistically simulating key characteristics of the MJO, such as the strength, period, and eastward propagation. For models that do simulate aspects of the MJO, it remains to be understood what parameters and processes are the most critical in determining the quality of the simulations. This study focuses on the vertical structure of moisture in MJO simulations, with the aim to identify and understand the relationship between MJO simulation qualities and key parameters related to moisture. A series of 20-year simulations conducted by 26 GCMs are analyzed, including four that are coupled to ocean models and two that have a two-dimensional cloud resolving model embedded (i.e., superparameterized). TRMM precipitation and ERA-Interim reanalysis are used to evaluate the model simulations. MJO simulation qualities are evaluated based on pattern correlations of lead/lag regressions of precipitation - a measure of the model representation of the eastward propagating MJO convection. Models with strongest and weakest MJOs (top and bottom quartiles) are compared in terms of differences in moisture content, moisture convergence, moistening rate, and moist static energy. It is found that models with strongest MJOs have better representations of the observed vertical tilt of moisture. Relative importance of convection, advection, boundary layer, and large scale convection/precipitation are discussed in terms of their contribution to the moistening process. The results highlight the overall importance of vertical moisture structure in MJO simulations. The work contributes to the climatological component of the joint WCRP-WWRP/THORPEX YOTC MJO Task Force and the GEWEX Atmosphere System Study (GASS) global model evaluation project focused on the vertical structure and diabatic processes of the MJO.

Large-scale vertical velocity, diabatic heating and drying profiles associated with seasonal and diurnal variations of convective systems observed in the GoAmazon2014/5 experiment

DOE PAGES

Tang, Shuaiqi; Xie, Shaocheng; Zhang, Yunyan; ...

2016-11-16

This study describes the characteristics of large-scale vertical velocity, apparent heating source ( Q 1) and apparent moisture sink ( Q 2) profiles associated with seasonal and diurnal variations of convective systems observed during the two intensive operational periods (IOPs) that were conducted from 15 February to 26 March 2014 (wet season) and from 1 September to 10 October 2014 (dry season) near Manaus, Brazil, during the Green Ocean Amazon (GoAmazon2014/5) experiment. The derived large-scale fields have large diurnal variations according to convective activity in the GoAmazon region and the morning profiles show distinct differences between the dry and wetmore » seasons. In the wet season, propagating convective systems originating far from the GoAmazon region are often seen in the early morning, while in the dry season they are rarely observed. Afternoon convective systems due to solar heating are frequently seen in both seasons. Accordingly, in the morning, there is strong upward motion and associated heating and drying throughout the entire troposphere in the wet season, which is limited to lower levels in the dry season. In the afternoon, both seasons exhibit weak heating and strong moistening in the boundary layer related to the vertical convergence of eddy fluxes. Here, a set of case studies of three typical types of convective systems occurring in Amazonia – i.e., locally occurring systems, coastal-occurring systems and basin-occurring systems – is also conducted to investigate the variability of the large-scale environment with different types of convective systems.« less

Climatic Consequences of a Large-Scale Desertification in Northeast Brazil: A GCM Simulation Study.

NASA Astrophysics Data System (ADS)

Oyama, Marcos Daisuke; Nobre, Carlos Afonso

2004-08-01

The climatic impacts of a large-scale desertification in northeast Brazil (NEB) are assessed by using the Center for Weather Forecasting and Climate Studies Center for Ocean Land Atmosphere Studies (CPTEC COLA) AGCM. Two numerical runs are performed. In the control run, NEB is covered by its natural vegetation (most of NEB is covered by a xeromorphic vegetation known as caatinga); in the desertification run, NEB vegetation is changed to desert (bare soil). Each run consists of five 1-yr numerical integrations. The results for NEB wet season (March May) are analyzed. Desertification results in hydrological cycle weakening: precipitation, evapotranspiration, moisture convergence, and runoff decrease. Surface net radiation decreases and this reduction is almost evenly divided between sensible and latent heat flux. Atmospheric diabatic heating decreases and subsidence anomalies confined at lower atmospheric levels are found. The climatic impacts result from the cooperative action of feedback processes related to albedo increase, plant transpiration suppression, and roughness length decrease. On a larger scale, desertification leads to precipitation increase in the oceanic belt close to the northernmost part of NEB (NNEB). In the NEB NNEB dipole, the anomalies of vertical motion and atmospheric circulation are confined to lower atmospheric levels, that is, 850 700 hPa. At these levels, circulation anomalies resemble the linear baroclinic response of a shallow atmospheric layer (850 700 hPa) to a tropical heat sink placed over NEB at the middle-layer level. Therefore, NEB climate does show sensitivity to a vegetation change to desert. The present work shows the possibility of significant and pronounced climate impacts, on both regional and large scales, if the environmental degradation in NEB continues unchecked.

Resummed memory kernels in generalized system-bath master equations

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

Mavros, Michael G.; Van Voorhis, Troy, E-mail: tvan@mit.edu

2014-08-07

Generalized master equations provide a concise formalism for studying reduced population dynamics. Usually, these master equations require a perturbative expansion of the memory kernels governing the dynamics; in order to prevent divergences, these expansions must be resummed. Resummation techniques of perturbation series are ubiquitous in physics, but they have not been readily studied for the time-dependent memory kernels used in generalized master equations. In this paper, we present a comparison of different resummation techniques for such memory kernels up to fourth order. We study specifically the spin-boson Hamiltonian as a model system bath Hamiltonian, treating the diabatic coupling between themore » two states as a perturbation. A novel derivation of the fourth-order memory kernel for the spin-boson problem is presented; then, the second- and fourth-order kernels are evaluated numerically for a variety of spin-boson parameter regimes. We find that resumming the kernels through fourth order using a Padé approximant results in divergent populations in the strong electronic coupling regime due to a singularity introduced by the nature of the resummation, and thus recommend a non-divergent exponential resummation (the “Landau-Zener resummation” of previous work). The inclusion of fourth-order effects in a Landau-Zener-resummed kernel is shown to improve both the dephasing rate and the obedience of detailed balance over simpler prescriptions like the non-interacting blip approximation, showing a relatively quick convergence on the exact answer. The results suggest that including higher-order contributions to the memory kernel of a generalized master equation and performing an appropriate resummation can provide a numerically-exact solution to system-bath dynamics for a general spectral density, opening the way to a new class of methods for treating system-bath dynamics.« less

Large-scale vertical velocity, diabatic heating and drying profiles associated with seasonal and diurnal variations of convective systems observed in the GoAmazon2014/5 experiment

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

Tang, Shuaiqi; Xie, Shaocheng; Zhang, Yunyan

2016-01-01

This study describes the characteristics of large-scale vertical velocity, apparent heating source ( Q 1) and apparent moisture sink ( Q 2) profiles associated with seasonal and diurnal variations of convective systems observed during the two intensive operational periods (IOPs) that were conducted from 15 February to 26 March 2014 (wet season) and from 1 September to 10 October 2014 (dry season) near Manaus, Brazil, during the Green Ocean Amazon (GoAmazon2014/5) experiment. The derived large-scale fields have large diurnal variations according to convective activity in the GoAmazon region and the morning profiles show distinct differences between the dry and wetmore » seasons. In the wet season, propagating convective systems originating far from the GoAmazon region are often seen in the early morning, while in the dry season they are rarely observed. Afternoon convective systems due to solar heating are frequently seen in both seasons. Accordingly, in the morning, there is strong upward motion and associated heating and drying throughout the entire troposphere in the wet season, which is limited to lower levels in the dry season. In the afternoon, both seasons exhibit weak heating and strong moistening in the boundary layer related to the vertical convergence of eddy fluxes. A set of case studies of three typical types of convective systems occurring in Amazonia – i.e., locally occurring systems, coastal-occurring systems and basin-occurring systems – is also conducted to investigate the variability of the large-scale environment with different types of convective systems.« less

Modeling the Climatic Effect of Convergent Tectonics During the Middle to Late Miocene: Effective Closure of the Indonesian Seaway, Himalayan Uplift and the East Asian Monsoon

NASA Astrophysics Data System (ADS)

DeConto, R. M.; MacConnell, A.; Leckie, R.

2001-05-01

During the middle to late Miocene, the northward drift of Australia and New Guinea progressively restricted Indonesian throughflow (ITF). Today, ITF plays an important role in modulating inter-basin fresh water flux, heat transport, and the volume of the Western Pacific Warm Pool (WPWP). Today's WPWP is a center for deep convection that contributes considerable diabatic heating to the tropical atmosphere, affecting both the Walker and Hadley circulation. The WPWP fuels the East Asian Monsoon with moisture and latent heat and is an important component of ENSO. As the Indonesian Seaway became restricted, India was impinging on Asia. Asian continentality was increased and Himalayan/Tibetan uplift begun affecting zonal atmospheric flow and land-surface albedo. In order to better understand the climate system's response to changing Miocene paleogeography (horizontal and vertical tectonics), we have begun a series of climate model experiments using atmosphere, ocean, and coupled atmosphere-ocean general circulation models (GCMs). The GCM experiments are designed to isolate the possible response to effective Indonesian gateway closure within the framework of evolving Miocene Paleogeography between 11 and 7 Ma. In the first phase of our modeling study, an AGCM was used to test the sensitivity of tropical Indo-Pacific and Asian climate (including monsoonal intensity) to the presence of a WPWP in a pre and post Himalayan/Tibetan Plateau world. The results of the GCM simulations will be discussed in the context of the hypotheses that 1) a proto-WPWP became established as the Indonesian Seaway became increasingly restricted during the late middle to late Miocene; and 2) the growth of the WPWP had a first order affect on tropical Pacific climate and the East Asian monsoon.

Biogeophysical consequences of a tropical deforestation scenario: A GCM simulation study

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

Sud, Y.C.; Lau, W.K.M.; Walker, G.K.

1996-12-01

Two 3-year (1979-1982) integrations were carried out with a version of the GLA GCM that contains the Simple Biosphere Model (SiB) for simulating land-atmosphere interactions. The control case used the usual SiB vegetation cover (comprising 12 vegetation types), while its twin, the deforestation case, imposed a scenario in which all tropical rainforests were entirely replaced by grassland. Except for this difference, all other initial and prescribed boundary conditions were kept identical in both integrations. An intercomparison of the integrations shows that tropical: deforestation decreases evapotranspiration and increases land surface outgoing longwave radiation and sensible heat flux, thereby warming and dryingmore » the planetary boundary layer. This happens despite the reduced absorption of solar radiation due to higher surface albedo of the deforested land. Produces significant and robust local as well as global climate changes. The local effect includes significant changes (mostly reductions) in precipitation and diabatic heating, while the large-scale effect is to weaken the Hadley circulation but invigorate the southern Ferrel cell, drawing larger air mass from the indirect polar cells. Decreases the surface stress (drag force) owing to reduced surface roughness of deforested land, which in turn intensifies winds in the planetary boundary layer, thereby affecting the dynamic structure of moisture convergence. The simulated surface winds are about 70% stronger and are accompanied by significant changes in the power spectrum of the annual cycle of surface and PBL winds and precipitation. Our results broadly confirm several findings of recent tropical deforestation simulation experiments. In addition, some global-scale climatic influences of deforestation not identified in earlier studies are delineated. 57 refs., 10 figs., 3 tabs.« less

Pose estimation of teeth through crown-shape matching

NASA Astrophysics Data System (ADS)

Mok, Vevin; Ong, Sim Heng; Foong, Kelvin W. C.; Kondo, Toshiaki

2002-05-01

This paper presents a technique for determining a tooth's pose given a dental plaster cast and a set of generic tooth models. The ultimate goal of pose estimation is to obtain information about the sizes and positions of the roots, which lie hidden within the gums, without the use of X-rays, CT or MRI. In our approach, the tooth of interest is first extracted from the 3D dental cast image through segmentation. 2D views are then generated from the extracted tooth and are matched against a target view generated from the generic model with known pose. Additional views are generated in the vicinity of the best view and the entire process is repeated until convergence. Upon convergence, the generic tooth is superimposed onto the dental cast to show the position of the root. The results of applying the technique to canines demonstrate the excellent potential of the algorithm for generic tooth fitting.

A new art code for tomographic interferometry

NASA Technical Reports Server (NTRS)

Tan, H.; Modarress, D.

1987-01-01

A new algebraic reconstruction technique (ART) code based on the iterative refinement method of least squares solution for tomographic reconstruction is presented. Accuracy and the convergence of the technique is evaluated through the application of numerically generated interferometric data. It was found that, in general, the accuracy of the results was superior to other reported techniques. The iterative method unconditionally converged to a solution for which the residual was minimum. The effects of increased data were studied. The inversion error was found to be a function of the input data error only. The convergence rate, on the other hand, was affected by all three parameters. Finally, the technique was applied to experimental data, and the results are reported.

Method and apparatus for starting supersonic compressors

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

Lawlor, Shawn P

A supersonic gas compressor with bleed gas collectors, and a method of starting the compressor. The compressor includes aerodynamic duct(s) situated for rotary movement in a casing. The aerodynamic duct(s) generate a plurality of oblique shock waves for efficiently compressing a gas at supersonic conditions. A convergent inlet is provided adjacent to a bleed gas collector, and during startup of the compressor, bypass gas is removed from the convergent inlet via the bleed gas collector, to enable supersonic shock stabilization. Once the oblique shocks are stabilized at a selected inlet relative Mach number and pressure ratio, the bleed of bypassmore » gas from the convergent inlet via the bypass gas collectors is effectively eliminated.« less

The Next Generation of Personal Computers.

ERIC Educational Resources Information Center

Crecine, John P.

1986-01-01

Discusses factors converging to create high-capacity, low-cost nature of next generation of microcomputers: a coherent vision of what graphics workstation and future computing environment should be like; hardware developments leading to greater storage capacity at lower costs; and development of software and expertise to exploit computing power…

Model-independent and model-based local lensing properties of CL0024+1654 from multiply imaged galaxies

NASA Astrophysics Data System (ADS)

Wagner, Jenny; Liesenborgs, Jori; Tessore, Nicolas

2018-04-01

Context. Local gravitational lensing properties, such as convergence and shear, determined at the positions of multiply imaged background objects, yield valuable information on the smaller-scale lensing matter distribution in the central part of galaxy clusters. Highly distorted multiple images with resolved brightness features like the ones observed in CL0024 allow us to study these local lensing properties and to tighten the constraints on the properties of dark matter on sub-cluster scale. Aim. We investigate to what precision local magnification ratios, J, ratios of convergences, f, and reduced shears, g = (g1, g2), can be determined independently of a lens model for the five resolved multiple images of the source at zs = 1.675 in CL0024. We also determine if a comparison to the respective results obtained by the parametric modelling tool Lenstool and by the non-parametric modelling tool Grale can detect biases in the models. For these lens models, we analyse the influence of the number and location of the constraints from multiple images on the lens properties at the positions of the five multiple images of the source at zs = 1.675. Methods: Our model-independent approach uses a linear mapping between the five resolved multiple images to determine the magnification ratios, ratios of convergences, and reduced shears at their positions. With constraints from up to six multiple image systems, we generate Lenstool and Grale models using the same image positions, cosmological parameters, and number of generated convergence and shear maps to determine the local values of J, f, and g at the same positions across all methods. Results: All approaches show strong agreement on the local values of J, f, and g. We find that Lenstool obtains the tightest confidence bounds even for convergences around one using constraints from six multiple-image systems, while the best Grale model is generated only using constraints from all multiple images with resolved brightness features and adding limited small-scale mass corrections. Yet, confidence bounds as large as the values themselves can occur for convergences close to one in all approaches. Conclusions: Our results agree with previous findings, support the light-traces-mass assumption, and the merger hypothesis for CL0024. Comparing the different approaches can detect model biases. The model-independent approach determines the local lens properties to a comparable precision in less than one second.

Convergence of shock waves generated by underwater electrical explosion of cylindrical wire arrays between different boundary geometries

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

Yanuka, D.; Zinowits, H. E.; Krasik, Ya. E.

The results of experiments and numerical simulations of a shock wave propagating between either conical or parabolic bounding walls are presented. The shock wave was generated by a microsecond timescale underwater electrical explosion of a cylindrical wire array supplied by a current pulse having an amplitude of ∼230 kA and a rise time of ∼1 μs. It is shown that with the same energy density deposition into the exploding wire array, the shock wave converges faster between parabolic walls, and as a result, the pressure in the vicinity of convergence is ∼2.3 times higher than in the case of conical walls. Themore » results obtained are compared to those of earlier experiments [Antonov et al., Appl. Phys. Lett. 102, 124104 (2013)] with explosions of spherical wire arrays. It is shown that at a distance of ∼400 μm from the implosion origin the pressure obtained in the current experiments is higher than for the case of spherical wire arrays.« less

Optimal and fast E/B separation with a dual messenger field

NASA Astrophysics Data System (ADS)

Kodi Ramanah, Doogesh; Lavaux, Guilhem; Wandelt, Benjamin D.

2018-05-01

We adapt our recently proposed dual messenger algorithm for spin field reconstruction and showcase its efficiency and effectiveness in Wiener filtering polarized cosmic microwave background (CMB) maps. Unlike conventional preconditioned conjugate gradient (PCG) solvers, our preconditioner-free technique can deal with high-resolution joint temperature and polarization maps with inhomogeneous noise distributions and arbitrary mask geometries with relative ease. Various convergence diagnostics illustrate the high quality of the dual messenger reconstruction. In contrast, the PCG implementation fails to converge to a reasonable solution for the specific problem considered. The implementation of the dual messenger method is straightforward and guarantees numerical stability and convergence. We show how the algorithm can be modified to generate fluctuation maps, which, combined with the Wiener filter solution, yield unbiased constrained signal realizations, consistent with observed data. This algorithm presents a pathway to exact global analyses of high-resolution and high-sensitivity CMB data for a statistically optimal separation of E and B modes. It is therefore relevant for current and next-generation CMB experiments, in the quest for the elusive primordial B-mode signal.

Holographic near-eye display system based on double-convergence light Gerchberg-Saxton algorithm.

PubMed

Sun, Peng; Chang, Shengqian; Liu, Siqi; Tao, Xiao; Wang, Chang; Zheng, Zhenrong

2018-04-16

In this paper, a method is proposed to implement noises reduced three-dimensional (3D) holographic near-eye display by phase-only computer-generated hologram (CGH). The CGH is calculated from a double-convergence light Gerchberg-Saxton (GS) algorithm, in which the phases of two virtual convergence lights are introduced into GS algorithm simultaneously. The first phase of convergence light is a replacement of random phase as the iterative initial value and the second phase of convergence light will modulate the phase distribution calculated by GS algorithm. Both simulations and experiments are carried out to verify the feasibility of the proposed method. The results indicate that this method can effectively reduce the noises in the reconstruction. Field of view (FOV) of the reconstructed image reaches 40 degrees and experimental light path in the 4-f system is shortened. As for 3D experiments, the results demonstrate that the proposed algorithm can present 3D images with 180cm zooming range and continuous depth cues. This method may provide a promising solution in future 3D augmented reality (AR) realization.

Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born-Oppenheimer breakdown corrections.

PubMed

Reimers, Jeffrey R; McKemmish, Laura K; McKenzie, Ross H; Hush, Noel S

2015-10-14

Using a simple model Hamiltonian, the three correction terms for Born-Oppenheimer (BO) breakdown, the adiabatic diagonal correction (DC), the first-derivative momentum non-adiabatic correction (FD), and the second-derivative kinetic-energy non-adiabatic correction (SD), are shown to all contribute to thermodynamic and spectroscopic properties as well as to thermal non-diabatic chemical reaction rates. While DC often accounts for >80% of thermodynamic and spectroscopic property changes, the commonly used practice of including only the FD correction in kinetics calculations is rarely found to be adequate. For electron-transfer reactions not in the inverted region, the common physical picture that diabatic processes occur because of surface hopping at the transition state is proven inadequate as the DC acts first to block access, increasing the transition state energy by (ℏω)(2)λ/16J(2) (where λ is the reorganization energy, J the electronic coupling and ω the vibration frequency). However, the rate constant in the weakly-coupled Golden-Rule limit is identified as being only inversely proportional to this change rather than exponentially damped, owing to the effects of tunneling and surface hopping. Such weakly-coupled long-range electron-transfer processes should therefore not be described as "non-adiabatic" processes as they are easily described by Born-Huang ground-state adiabatic surfaces made by adding the DC to the BO surfaces; instead, they should be called just "non-Born-Oppenheimer" processes. The model system studied consists of two diabatic harmonic potential-energy surfaces coupled linearly through a single vibration, the "two-site Holstein model". Analytical expressions are derived for the BO breakdown terms, and the model is solved over a large parameter space focusing on both the lowest-energy spectroscopic transitions and the quantum dynamics of coherent-state wavepackets. BO breakdown is investigated pertinent to: ammonia inversion, aromaticity in benzene, the Creutz-Taube ion, the bacterial photosynthetic reaction centre, BNB, the molecular conductor Alq3, and inverted-region charge recombination in a ferrocene-porphyrin-fullerene triad photosynthetic model compound. Throughout, the fundamental nature of BO breakdown is linked to the properties of the cusp catastrophe: the cusp diameter is shown to determine the magnitudes of all couplings, numerical basis-set and trajectory-integration requirements, and to determine the transmission coefficient κ used to understand deviations from transition-state theory.

The effects of couplings to symmetric and antisymmetric modes and minor asymmetry on the spectral properties of mixed-valence and related charge-transfer systems

NASA Astrophysics Data System (ADS)

Reimers, J. R.; Hush, N. S.

1996-08-01

The most common methods used to describe the energy levels of charge-transfer systems (including mixed-valence systems) are the linear response approach of Rice and co-workers and the essentially equivalent PKS model described initially by Piepho, Krausz, and Schatz. While these methods were quite successful, in their original form they omitted the effects of overall symmetric vibrations. As a consequence, in particular they were not capable of adequately describing the electronic band width in the strong-coupling limit: Hush and later Ondrechen et al. demonstrated that symmetric modes are essential in this case, and modern versions of these models now include them. Here, we explore the relationship between symmetric and antisymmetric modes, concentrating on how this is modified by the presence of weak (e.g., environmentally or substitutionally induced) asymmetry. For the symmetric case, we show that when the electronic Hamiltonian operators are transformed from their usual localized diabatic representation into a delocalized diabatic representation, the effects of the symmetric and antisymmetric modes are interchanged. The primary effect of weak asymmetry is to mix the properties of the various modes, and possible consequences of this for the spectroscopy of bacterial photosynthetic reaction centre and substituted Creutz—Taube cations are discussed. We also consider the problem from an adiabatic Bom—Oppenheimer perspective and examine the regions in which this approach is appropriate.

The strength of the meridional overturning circulation of the stratosphere

PubMed Central

Linz, Marianna; Plumb, R. Alan; Gerber, Edwin P.; Haenel, Florian J.; Stiller, Gabriele; Kinnison, Douglas E.; Ming, Alison; Neu, Jessica L.

2017-01-01

The distribution of gases such as ozone and water vapour in the stratosphere — which affect surface climate — is influenced by the meridional overturning of mass in the stratosphere, the Brewer–Dobson circulation. However, observation-based estimates of its global strength are difficult to obtain. Here we present two calculations of the mean strength of the meridional overturning of the stratosphere. We analyze satellite data that document the global diabatic circulation between 2007– 2011, and compare these to three re-analysis data sets and to simulations with a state-of-the-art chemistry-climate model. Using measurements of sulfur hexafluoride (SF6) and nitrous oxide, we calculate the global mean diabatic overturning mass flux throughout the stratosphere. In the lower stratosphere, these two estimates agree, and at a potential temperature level of 460 K (about 20 km or 60 hPa in tropics), the global circulation strength is 6.3–7.6 × 109 kg/s. Higher in the atmosphere, only the SF6-based estimate is available, and it diverges from the re-analysis data and simulations. Interpretation of the SF6 data-based estimate is limited because of a mesospheric sink of SF6; however, the reanalyses also differ substantially from each other. We conclude that the uncertainty in the mean meridional overturning circulation strength at upper levels of the stratosphere amounts to at least 100 %. PMID:28966661

Pathways of upwelling deep waters to the surface of the Southern Ocean

NASA Astrophysics Data System (ADS)

Tamsitt, Veronica; Drake, Henri; Morrison, Adele; Talley, Lynne; Dufour, Carolina; Gray, Alison; Griffies, Stephen; Mazloff, Matthew; Sarmiento, Jorge; Wang, Jinbo; Weijer, Wilbert

2017-04-01

Upwelling of Atlantic, Indian and Pacific deep waters to the sea surface in the Southern Ocean closes the global overturning circulation and is fundamentally important for oceanic uptake of anthropogenic carbon and heat, nutrient resupply for sustaining oceanic biological production, and the melt rate of ice shelves. Here we go beyond the two-dimensional view of Southern Ocean upwelling, to show detailed Southern Ocean upwelling pathways in three dimensions, using hydrographic observations and particle tracking in high-resolution ocean and climate models. The northern deep waters enter the Antarctic Circumpolar Current (ACC) via narrow southward currents along the boundaries of the three ocean basins, before spiraling southeastward and upward through the ACC. Upwelling is greatly enhanced at five major topographic features, associated with vigorous mesoscale eddy activity. Deep water reaches the upper ocean predominantly south of the southern ACC boundary, with a spatially nonuniform distribution, regionalizing warm water supply to Antarctic ice shelves and the delivery of nutrient and carbon-rich water to the sea surface. The timescale for half of the deep water to upwell from 30°S to the mixed layer is on the order of 60-90 years, which has important implications for the timescale for signals to propagate through the deep ocean. In addition, we quantify the diabatic transformation along particle trajectories, to identify where diabatic processes are important along the upwelling pathways.

Lagrangian Transport Calculations Using UARS Data. Part 2; Ozone

NASA Technical Reports Server (NTRS)

Manney, Gloria L.; Zurek, R. W.; Froidevaux, L.; Waters, J. W.; ONeill, A.; Swinbank, R.

1995-01-01

Trajectory calculations are used to examine ozone transport in the polar winter stratosphere during periods of the Upper Atmosphere Research Satellite (UARS) observations. The value of these calculations for determining mass transport was demonstrated previously using UARS observations of long-lived tracers, In the middle stratosphere, the overall ozone behavior observed by the Microwave Limb Sounder in the polar vortex is reproduced by this purely dynamical model. Calculations show the evolution of ozone in the lower stratosphere during early winter to be dominated by dynamics in December 1992 in the Arctic. Calculations for June 1992 in the Antarctic show evidence of chemical ozone destruction and indicate that approx. 50% of the chemical destruction may be masked by dynamical effects, mainly diabatic descent, which bring higher ozone into the lower-stratospheric vortex. Estimating differences between calculated and observed fields suggests that dynamical changes masked approx. 20% - 35% of chemical ozone loss during late February and early March 1993 in the Arctic. In the Antarctic late winter, in late August and early September 1992, below approx. 520 K, the evolution of vortex-averaged ozone is entirely dominated by chemical effects; above this level, however, chemical ozone depletion can be partially or completely masked by dynamical effects. Our calculations for 1992 showed that chemical loss was nearly completely compensated by increases due to diabatic descent at 655 K.

On the sensitivities of idealized moist baroclinic waves to environmental temperature and moist convection

NASA Astrophysics Data System (ADS)

Kirshbaum, Daniel; Merlis, Timothy; Gyakum, John; McTaggart-Cowan, Ron

2017-04-01

The impact of cloud diabatic heating on baroclinic life cycles has been studied for decades, with the nearly universal finding that this heating enhances the system growth rate. However, few if any studies have systematically addressed the sensitivity of baroclinic waves to environmental temperature. For a given relative humidity, warmer atmospheres contain more moisture than colder atmospheres. They also are more prone to the development of deep moist convection, which is itself a major source of diabatic heating. Thus, it is reasonable to expect faster baroclinic wave growth in warmer systems. To address this question, this study performs idealized simulations of moist baroclinic waves in a periodic channel, using initial environments with identical relative humidities, dry stabilities, and dry available potential energies but varying environmental temperatures and moist instabilities. While the dry versions of these simulations exhibit virtually identical wave growth, the moist versions exhibit major differences in life cycle. Counter-intuitively, despite slightly faster initial wave growth, the warmer and moister waves ultimately develop into weaker baroclinic systems with an earlier onset of the decay phase. An energetics analysis reveals that the reduced wave amplitude in the warmer cases stems from a reduced transfer of available potential energy into eddy potential energy. This reduced energy transfer is associated with an unfavorable phasing of mid-to-upper-level thermal and vorticity anomalies, which limits the meridional heat flux.

Study of Topological Effects Concerning the Lowest A″ and the Three A' States for the CO2(+) Ion.

PubMed

Dhindhwal, Vikash; Baer, Michael; Sathyamurthy, N

2016-05-19

A study of the topological effects, viz., the Jahn-Teller (JT) and Renner-Teller (RT) effects, in CO2(+) has been carried out by calculating nonadiabatic coupling terms (NACTs) at the state-averaged CASSCF level using the cc-pVTZ basis set for the lowest three A' states and one A″ state along a circular contour. Using the NACTs, the privileged adiabatic-to-diabatic transformation (ADT) angles (γ12) for 1A' and 2A' states of CO2(+) have been calculated along various circular contours. Employing one of the oxygen atoms as the test particle exposed two conical intersections (ci) located on each side of the CO diatom. The main purpose of this study is to explore the possibility of forming reliable diabatic potential energy surfaces for this system. Success in achieving this goal is guaranteed by the ability to calculate quantized privileged ADT angles along closed contours covering large regions in configuration space (see, e.g., J. Phys. Chem. A 2014 , 118 , 6361 ). The calculations were carried out for two and three JT states. In most cases very nice quantization has been achieved although the calculations were frequently done, as required, for large regions in configuration space (sometimes ≥18 Å(2)). In one case, for which the quantization was not gratifying, the inclusion of the RT effect modified it considerably.

Evidence for attractors in English intonation.

PubMed

Braun, Bettina; Kochanski, Greg; Grabe, Esther; Rosner, Burton S

2006-06-01

Although the pitch of the human voice is continuously variable, some linguists contend that intonation in speech is restricted to a small, limited set of patterns. This claim is tested by asking subjects to mimic a block of 100 randomly generated intonation contours and then to imitate themselves in several successive sessions. The produced f0 contours gradually converge towards a limited set of distinct, previously recognized basic English intonation patterns. These patterns are "attractors" in the space of possible intonation English contours. The convergence does not occur immediately. Seven of the ten participants show continued convergence toward their attractors after the first iteration. Subjects retain and use information beyond phonological contrasts, suggesting that intonational phonology is not a complete description of their mental representation of intonation.

A Numerical, Literal, and Converged Perturbation Algorithm

NASA Astrophysics Data System (ADS)

Wiesel, William E.

2017-09-01

The KAM theorem and von Ziepel's method are applied to a perturbed harmonic oscillator, and it is noted that the KAM methodology does not allow for necessary frequency or angle corrections, while von Ziepel does. The KAM methodology can be carried out with purely numerical methods, since its generating function does not contain momentum dependence. The KAM iteration is extended to allow for frequency and angle changes, and in the process apparently can be successfully applied to degenerate systems normally ruled out by the classical KAM theorem. Convergence is observed to be geometric, not exponential, but it does proceed smoothly to machine precision. The algorithm produces a converged perturbation solution by numerical methods, while still retaining literal variable dependence, at least in the vicinity of a given trajectory.

Effects of mesh style and grid convergence on particle deposition in bifurcating airway models with comparisons to experimental data.

PubMed

Longest, P Worth; Vinchurkar, Samir

2007-04-01

A number of research studies have employed a wide variety of mesh styles and levels of grid convergence to assess velocity fields and particle deposition patterns in models of branching biological systems. Generating structured meshes based on hexahedral elements requires significant time and effort; however, these meshes are often associated with high quality solutions. Unstructured meshes that employ tetrahedral elements can be constructed much faster but may increase levels of numerical diffusion, especially in tubular flow systems with a primary flow direction. The objective of this study is to better establish the effects of mesh generation techniques and grid convergence on velocity fields and particle deposition patterns in bifurcating respiratory models. In order to achieve this objective, four widely used mesh styles including structured hexahedral, unstructured tetrahedral, flow adaptive tetrahedral, and hybrid grids have been considered for two respiratory airway configurations. Initial particle conditions tested are based on the inlet velocity profile or the local inlet mass flow rate. Accuracy of the simulations has been assessed by comparisons to experimental in vitro data available in the literature for the steady-state velocity field in a single bifurcation model as well as the local particle deposition fraction in a double bifurcation model. Quantitative grid convergence was assessed based on a grid convergence index (GCI), which accounts for the degree of grid refinement. The hexahedral mesh was observed to have GCI values that were an order of magnitude below the unstructured tetrahedral mesh values for all resolutions considered. Moreover, the hexahedral mesh style provided GCI values of approximately 1% and reduced run times by a factor of 3. Based on comparisons to empirical data, it was shown that inlet particle seedings should be consistent with the local inlet mass flow rate. Furthermore, the mesh style was found to have an observable effect on cumulative particle depositions with the hexahedral solution most closely matching empirical results. Future studies are needed to assess other mesh generation options including various forms of the hybrid configuration and unstructured hexahedral meshes.

Markov chains: computing limit existence and approximations with DNA.

PubMed

Cardona, M; Colomer, M A; Conde, J; Miret, J M; Miró, J; Zaragoza, A

2005-09-01

We present two algorithms to perform computations over Markov chains. The first one determines whether the sequence of powers of the transition matrix of a Markov chain converges or not to a limit matrix. If it does converge, the second algorithm enables us to estimate this limit. The combination of these algorithms allows the computation of a limit using DNA computing. In this sense, we have encoded the states and the transition probabilities using strands of DNA for generating paths of the Markov chain.

Generating Testable Questions in the Science Classroom: The BDC Model

ERIC Educational Resources Information Center

Tseng, ChingMei; Chen, Shu-Bi Shu-Bi; Chang, Wen-Hua

2015-01-01

Guiding students to generate testable scientific questions is essential in the inquiry classroom, but it is not easy. The purpose of the BDC ("Big Idea, Divergent Thinking, and Convergent Thinking") instructional model is to to scaffold students' inquiry learning. We illustrate the use of this model with an example lesson, designed…

Subject Expression in L2 Spanish: Convergence of Generative and Usage-Based Perspectives?

ERIC Educational Resources Information Center

Zyzik, Eve

2017-01-01

The extensive literature on subject expression in Spanish makes for rich comparisons between generative (formal) and usage-based (functional) approaches to language acquisition. This article explores how the problem of subject expression has been conceptualized within each research tradition, as well as unanswered questions that both approaches…

Three dimensional investigation of the shock train structure in a convergent-divergent nozzle

NASA Astrophysics Data System (ADS)

Mousavi, Seyed Mahmood; Roohi, Ehsan

2014-12-01

Three-dimensional computational fluid dynamics analyses have been employed to study the compressible and turbulent flow of the shock train in a convergent-divergent nozzle. The primary goal is to determine the behavior, location, and number of shocks. In this context, full multi-grid initialization, Reynolds stress turbulence model (RSM), and the grid adaption techniques in the Fluent software are utilized under the 3D investigation. The results showed that RSM solution matches with the experimental data suitably. The effects of applying heat generation sources and changing inlet flow total temperature have been investigated. Our simulations showed that changes in the heat generation rate and total temperature of the intake flow influence on the starting point of shock, shock strength, minimum pressure, as well as the maximum flow Mach number.

Adaptive Grid Generation Using Elliptic Generating Equations with Precise Coordinate Controls

DTIC Science & Technology

1986-07-08

nonhomogeneous terms, which are strong eration that are of critical importance in choosing a and typically greatly slow the iterative convergence grid...computational mechan- calcuiauons. particulary three-dimensionai turbuient studies. ics in October 1989. 1 do not : hink that the overall cost of -te...flow in gas turbine diffusers, and from the National Science Foundation (Mathematics Division) on "Robust and Fast Numerical Grid Generation". The

Solvable multistate model of Landau-Zener transitions in cavity QED

DOE PAGES

Sinitsyn, Nikolai; Li, Fuxiang

2016-06-29

We consider the model of a single optical cavity mode interacting with two-level systems (spins) driven by a linearly time-dependent field. When this field passes through values at which spin energy level splittings become comparable to spin coupling to the optical mode, a cascade of Landau-Zener (LZ) transitions leads to co-flips of spins in exchange for photons of the cavity. We derive exact transition probabilities between different diabatic states induced by such a sweep of the field.

Electronic coupling in long-range electron transfer

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

Newton, M.D.

1996-12-31

One of the quantities crucial in controlling electron transfer (et) kinetics is the donor/acceptor electronic coupling integral (HDA). Recent theoretical models for HDA will be presented, and the results of ab initio computational implementation will be reported and analyzed for several metal-to-metal ligand charge transfer processes in complex molecular aggregates. New procedures for defining diabatic states, including a generalization of the Mulliken-Hush model, allow applications to optical and excited state as well as ground state et in a many-state framework.

Estimates of tropical analysis differences in daily values produced by two operational centers

NASA Technical Reports Server (NTRS)

Kasahara, Akira; Mizzi, Arthur P.

1992-01-01

To assess the uncertainty of daily synoptic analyses for the atmospheric state, the intercomparison of three First GARP Global Experiment level IIIb datasets is performed. Daily values of divergence, vorticity, temperature, static stability, vertical motion, mixing ratio, and diagnosed diabatic heating rate are compared for the period of 26 January-11 February 1979. The spatial variance and mean, temporal mean and variance, 2D wavenumber power spectrum, anomaly correlation, and normalized square difference are employed for comparison.

Global water cycle

NASA Technical Reports Server (NTRS)

Robertson, Franklin R.; Christy, John R.; Goodman, Steven J.; Miller, Tim L.; Fitzjarrald, Dan; Lapenta, Bill; Wang, Shouping

1991-01-01

The primary objective is to determine the scope and interactions of the global water cycle with all components of the Earth system and to understand how it stimulates and regulates changes on both global and regional scales. The following subject areas are covered: (1) water vapor variability; (2) multi-phase water analysis; (3) diabatic heating; (4) MSU (Microwave Sounding Unit) temperature analysis; (5) Optimal precipitation and streamflow analysis; (6) CCM (Community Climate Model) hydrological cycle; (7) CCM1 climate sensitivity to lower boundary forcing; and (8) mesoscale modeling of atmosphere/surface interaction.

Mechanisms of Stratospheric Ozone Transport.

DTIC Science & Technology

1982-12-03

amounts orcur too fat south and about 1 month too late. 92 CHANGE IN (740) (PPM) DIABATIC. cos ( LAT ) 70 50 ~40 (D 30_ _ _ _ _ ) 1 5 Ŗ 2.5 Z. 20 10 0 D...AD-A122 609 MECHANISMS OF STRATOSPHERIC OZONE BRANSPOR(U) NAVAL RESEARCH LAB WASHINGTON DC R B ROOD ET AL 03 DEC 82 UNCLASSIFIED F/G 4/ 1 ...NLIEIIIIEIIII EIIIIIIIIIIIIl IIIEIIIIIEEEEE IIIIIIIIIIIIIl EIIIIIIIIIIIIl EIIIIIIIIIIIIl 1111.0 112 M *0 MIt ROCLt RLS’OLU7ION TLST CHART - - - ,T 1 m -N ;’ V

NBIC-Convergence of Machinery and Basic Technologies as the Ecological Factor of Wellbeing

NASA Astrophysics Data System (ADS)

Zhironkin, S. A.; Kolotov, K. A.; Genin, A. E.; Agafonov, F. V.; Kovalevsky, S. A.

2017-01-01

The development of science and technology in the XXI century is on the way of the extensive use of natural resources. As a result, the scientific and technical progress does not initiate the reduction of environmental damage but encourages its cumulative growth. So the environmental problems have become a serious threat to social wellbeing of all mankind. The development of the core technologies doesn’t allow creating the situation in which the new knowledge would generate positive changes in the environment. Therefore, among the issues that define the future of advanced environmental technologies, and potentially significant for the understanding of the humanities, there is the phenomenon of technological convergence and, in particular, the predicted convergence of the nano-, bio-, information and cognitive technologies (NBIC). The consequence of NBIC-convergence may be the transformation of the humanity into a single global mind, which can be linked into a solid set of technologies, establishing united standards for social wellbeing and environmental technologies.

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

DOEpatents

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

2004-07-13

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

Improving Upon String Methods for Transition State Discovery.

PubMed

Chaffey-Millar, Hugh; Nikodem, Astrid; Matveev, Alexei V; Krüger, Sven; Rösch, Notker

2012-02-14

Transition state discovery via application of string methods has been researched on two fronts. The first front involves development of a new string method, named the Searching String method, while the second one aims at estimating transition states from a discretized reaction path. The Searching String method has been benchmarked against a number of previously existing string methods and the Nudged Elastic Band method. The developed methods have led to a reduction in the number of gradient calls required to optimize a transition state, as compared to existing methods. The Searching String method reported here places new beads on a reaction pathway at the midpoint between existing beads, such that the resolution of the path discretization in the region containing the transition state grows exponentially with the number of beads. This approach leads to favorable convergence behavior and generates more accurate estimates of transition states from which convergence to the final transition states occurs more readily. Several techniques for generating improved estimates of transition states from a converged string or nudged elastic band have been developed and benchmarked on 13 chemical test cases. Optimization approaches for string methods, and pitfalls therein, are discussed.

All the nonadiabatic (J=0) bound states of NO{sub 2}

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

Salzgeber, R.F.; Mandelshtam, V.A.; Schlier, C.

1999-02-01

We calculated all 3170 A{sub 1} and B{sub 2} (J=0) vibronic bound states of the coupled electronic ground ({tilde X}&hthinsp;{sup 2}A{sub 1}) and the first excited ({tilde A}&hthinsp;{sup 2}B{sub 2}) surfaces of NO{sub 2}, using a modification of the {ital ab initio} potentials of Leonardi {ital et al.} [J. Chem. Phys. {bold 105}, 9051 (1996)]. The calculation was performed by harmonic inversion of the Chebyshev correlation function generated from a DVR Hamiltonian in Radau coordinates. The rms error of the eigenenergies is about 2.5 cm{sup {minus}1}, corresponding to a relative error of 10{sup {minus}4} near the dissociation energy. The resultsmore » are compared with the adiabatic and diabatic levels calculated from the same surfaces, with experimental data, and with some approximations for the number of states function N(E). The experimental levels are reproduced fairly well up to an energy of 12&hthinsp;000 cm{sup {minus}1} above the potential minimum while the total number of bound levels agrees to within 2{percent} with that calculated from the phase space volume. {copyright} {ital 1999 American Institute of Physics.}« less

Optimal Run Strategies in Monte Carlo Iterated Fission Source Simulations

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

Romano, Paul K.; Lund, Amanda L.; Siegel, Andrew R.

2017-06-19

The method of successive generations used in Monte Carlo simulations of nuclear reactor models is known to suffer from intergenerational correlation between the spatial locations of fission sites. One consequence of the spatial correlation is that the convergence rate of the variance of the mean for a tally becomes worse than O(N–1). In this work, we consider how the true variance can be minimized given a total amount of work available as a function of the number of source particles per generation, the number of active/discarded generations, and the number of independent simulations. We demonstrate through both analysis and simulationmore » that under certain conditions the solution time for highly correlated reactor problems may be significantly reduced either by running an ensemble of multiple independent simulations or simply by increasing the generation size to the extent that it is practical. However, if too many simulations or too large a generation size is used, the large fraction of source particles discarded can result in an increase in variance. We also show that there is a strong incentive to reduce the number of generations discarded through some source convergence acceleration technique. Furthermore, we discuss the efficient execution of large simulations on a parallel computer; we argue that several practical considerations favor using an ensemble of independent simulations over a single simulation with very large generation size.« less

Microphysical and Kinematic Characteristics of Regions of Flash Initiation in a Supercell Storm and a Multicell Storm Observed During the DC3 Field Program

NASA Astrophysics Data System (ADS)

DiGangi, E.; MacGorman, D. R.; Ziegler, C.; Betten, D.; Biggerstaff, M. I.

2017-12-01

Lightning initiation in thunderstorms requires that the local electric field magnitude exceed breakdown values somewhere, and this tends to occur between regions of positive and negative charge, where the largest electric field magnitudes tend to occur. Past studies have demonstrated that, near updrafts, storms with very strong updrafts tend to elevate regions of charge and of flash initiations higher, as well as to have more flashes initiated by small pockets of charge, than in storms with much weaker updrafts. In all thunderstorms, the source of these charge regions is generally thought to be microscopic charge separation via the relative growth rate noninductive mechanism, followed by macroscopic charge separation via sedimentation, although other charge generation mechanisms can contribute to charge in some regions. Charge generation and lightning initiation are therefore inherently dependent on the microphysical and kinematic characteristics of a given storm. This study compares the results of a hydrometeor classification algorithm applied to C-band mobile radar data with mixing ratios calculated by a diabatic Lagrangian analysis retrieval from the dual-Doppler wind fields for two storms, the 29-30 May 2012 supercell storm and the 21 June 2012 multicell storm, observed during the Deep Convective Clouds and Chemistry experiment. Using these data, we then compare the inferred microphysical and kinematic characteristics of regions in which the Oklahoma Lightning Mapping Array indicated that flashes were initiated in these two very different storms.

A model study of assisted adiabatic transfer of population in the presence of collisional dephasing

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

Masuda, Shumpei, E-mail: shumpei.masuda@aalto.fi; Rice, Stuart A., E-mail: s-rice@uchicago.edu

2015-06-28

Previous studies have demonstrated that when experimental conditions generate non-adiabatic dynamics that prevents highly efficient population transfer between states of an isolated system by stimulated Raman adiabatic passage (STIRAP), the addition of an auxiliary counter-diabatic field (CDF) can restore most or all of that efficiency. This paper examines whether that strategy is also successful in a non-isolated system in which the energies of the states fluctuate, e.g., when a solute is subject to collisions with solvent. We study population transfer in two model systems: (i) the three-state system used by Demirplak and Rice [J. Chem. Phys. 116, 8028 (2002)] andmore » (ii) a four-state system, derived from the simulation studies of Demirplak and Rice [J. Chem. Phys. 125, 194517 (2006)], that mimics HCl in liquid Ar. Simulation studies of the vibrational manifold of HCl in dense fluid Ar show that the collision induced vibrational energy level fluctuations have asymmetric distributions. Representations of these asymmetric energy level fluctuation distributions are used in both models (i) and (ii). We identify three sources of degradation of the efficiency of STIRAP generated selective population transfer in model (ii): too small pulse areas of the laser fields, unwanted interference arising from use of strong fields, and the vibrational detuning. For both models (i) and (ii), our examination of the efficiency of STIRAP + CDF population transfer under the influence of the asymmetric distribution of the vibrational energy fluctuations shows that there is a range of field strengths and pulse durations under which STIRAP + CDF control of population transfer has greater efficiency than does STIRAP generated population transfer.« less

Independently evolved virulence effectors converge onto hubs in a plant immune system network.

PubMed

Mukhtar, M Shahid; Carvunis, Anne-Ruxandra; Dreze, Matija; Epple, Petra; Steinbrenner, Jens; Moore, Jonathan; Tasan, Murat; Galli, Mary; Hao, Tong; Nishimura, Marc T; Pevzner, Samuel J; Donovan, Susan E; Ghamsari, Lila; Santhanam, Balaji; Romero, Viviana; Poulin, Matthew M; Gebreab, Fana; Gutierrez, Bryan J; Tam, Stanley; Monachello, Dario; Boxem, Mike; Harbort, Christopher J; McDonald, Nathan; Gai, Lantian; Chen, Huaming; He, Yijian; Vandenhaute, Jean; Roth, Frederick P; Hill, David E; Ecker, Joseph R; Vidal, Marc; Beynon, Jim; Braun, Pascal; Dangl, Jeffery L

2011-07-29

Plants generate effective responses to infection by recognizing both conserved and variable pathogen-encoded molecules. Pathogens deploy virulence effector proteins into host cells, where they interact physically with host proteins to modulate defense. We generated an interaction network of plant-pathogen effectors from two pathogens spanning the eukaryote-eubacteria divergence, three classes of Arabidopsis immune system proteins, and ~8000 other Arabidopsis proteins. We noted convergence of effectors onto highly interconnected host proteins and indirect, rather than direct, connections between effectors and plant immune receptors. We demonstrated plant immune system functions for 15 of 17 tested host proteins that interact with effectors from both pathogens. Thus, pathogens from different kingdoms deploy independently evolved virulence proteins that interact with a limited set of highly connected cellular hubs to facilitate their diverse life-cycle strategies.

An exact variational method to calculate rovibrational spectra of polyatomic molecules with large amplitude motion

NASA Astrophysics Data System (ADS)

Yu, Hua-Gen

2016-08-01

We report a new full-dimensional variational algorithm to calculate rovibrational spectra of polyatomic molecules using an exact quantum mechanical Hamiltonian. The rovibrational Hamiltonian of system is derived in a set of orthogonal polyspherical coordinates in the body-fixed frame. It is expressed in an explicitly Hermitian form. The Hamiltonian has a universal formulation regardless of the choice of orthogonal polyspherical coordinates and the number of atoms in molecule, which is suitable for developing a general program to study the spectra of many polyatomic systems. An efficient coupled-state approach is also proposed to solve the eigenvalue problem of the Hamiltonian using a multi-layer Lanczos iterative diagonalization approach via a set of direct product basis set in three coordinate groups: radial coordinates, angular variables, and overall rotational angles. A simple set of symmetric top rotational functions is used for the overall rotation whereas a potential-optimized discrete variable representation method is employed in radial coordinates. A set of contracted vibrationally diabatic basis functions is adopted in internal angular variables. Those diabatic functions are first computed using a neural network iterative diagonalization method based on a reduced-dimension Hamiltonian but only once. The final rovibrational energies are computed using a modified Lanczos method for a given total angular momentum J, which is usually fast. Two numerical applications to CH4 and H2CO are given, together with a comparison with previous results.

An exact variational method to calculate rovibrational spectra of polyatomic molecules with large amplitude motion

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

Yu, Hua-Gen, E-mail: hgy@bnl.gov

We report a new full-dimensional variational algorithm to calculate rovibrational spectra of polyatomic molecules using an exact quantum mechanical Hamiltonian. The rovibrational Hamiltonian of system is derived in a set of orthogonal polyspherical coordinates in the body-fixed frame. It is expressed in an explicitly Hermitian form. The Hamiltonian has a universal formulation regardless of the choice of orthogonal polyspherical coordinates and the number of atoms in molecule, which is suitable for developing a general program to study the spectra of many polyatomic systems. An efficient coupled-state approach is also proposed to solve the eigenvalue problem of the Hamiltonian using amore » multi-layer Lanczos iterative diagonalization approach via a set of direct product basis set in three coordinate groups: radial coordinates, angular variables, and overall rotational angles. A simple set of symmetric top rotational functions is used for the overall rotation whereas a potential-optimized discrete variable representation method is employed in radial coordinates. A set of contracted vibrationally diabatic basis functions is adopted in internal angular variables. Those diabatic functions are first computed using a neural network iterative diagonalization method based on a reduced-dimension Hamiltonian but only once. The final rovibrational energies are computed using a modified Lanczos method for a given total angular momentum J, which is usually fast. Two numerical applications to CH{sub 4} and H{sub 2}CO are given, together with a comparison with previous results.« less

Quantifying the Impact of the North American Monsoon and Deep Midlatitude Convection on the Subtropical Lowermost Stratosphere using in Situ Measurements

NASA Technical Reports Server (NTRS)

Weinstock, E. M.; Pittman, J. V.; Sayres, D. S.; Smith, J. B.; Anderson, J. G.; Wofsy, S. C.; Xueref, I.; Gerbig, C.; Daube, B. C.; Pfister, L.;

Response of eddy activities to localized diabatic heating in Held-Suarez simulations

NASA Astrophysics Data System (ADS)

Lin, Yanluan; Zhang, Jishi; Li, Xingrui; Deng, Yi

2018-01-01

Widespread air pollutions, such as black carbon over East Asia in recent years, could induce a localized diabatic heating, and thus lead to localized static stability and meridional temperature gradient (MTG) changes. Although effect of static stability and MTG on eddies has been addressed by the linear baroclinic instability theory, impacts of a localized heating on mid-latitude eddy activities have not been well explored and quantified. Via a series of idealized global Held-Suarez simulations with different magnitudes of localized heating at different altitudes and latitudes, responses of mid-latitude eddy activity and circulation to these temperature perturbations are systematically investigated. Climatologically, the localized heating in the lower atmosphere induces a wave-like response of eddy activity near the mid-latitude jet stream. Over the heating region, eddy activity tends to be weakening due to the increased static stability. However, there are cyclonic anomalies over the upstream and downstream of the heating region. The zonal mean eddy activity weakens along the baroclinic zone due to reduced MTG and increased static stability. Furthermore, the response of eddy activity increased as the heating magnitude is increased and moved to higher altitudes. The influence of the heating decreases as the heating is prescribed further away from the climatological mid-latitude jet. This implies that the localized heating is most effective over the region with the maximum baroclinicity. Besides, enhanced storm track downstream of the localized heating area found here suggests that increased aerosols over East Asia might strengthen the North Pacific storm track.

Understanding the West African Monsoon from the analysis of diabatic heating distributions as simulated by climate models

NASA Astrophysics Data System (ADS)

Martin, G. M.; Peyrillé, P.; Roehrig, R.; Rio, C.; Caian, M.; Bellon, G.; Codron, F.; Lafore, J.-P.; Poan, D. E.; Idelkadi, A.

2017-03-01

Vertical and horizontal distributions of diabatic heating in the West African monsoon (WAM) region as simulated by four model families are analyzed in order to assess the physical processes that affect the WAM circulation. For each model family, atmosphere-only runs of their CMIP5 configurations are compared with more recent configurations which are on the development path toward CMIP6. The various configurations of these models exhibit significant differences in their heating/moistening profiles, related to the different representation of physical processes such as boundary layer mixing, convection, large-scale condensation and radiative heating/cooling. There are also significant differences in the models' simulation of WAM rainfall patterns and circulations. The weaker the radiative cooling in the Saharan region, the larger the ascent in the rainband and the more intense the monsoon flow, while the latitude of the rainband is related to heating in the Gulf of Guinea region and on the northern side of the Saharan heat low. Overall, this work illustrates the difficulty experienced by current climate models in representing the characteristics of monsoon systems, but also that we can still use them to understand the interactions between local subgrid physical processes and the WAM circulation. Moreover, our conclusions regarding the relationship between errors in the large-scale circulation of the WAM and the structure of the heating by small-scale processes will motivate future studies and model development.

Large differences in reanalyses of diabatic heating in the tropical upper troposphere and lower stratosphere

NASA Astrophysics Data System (ADS)

Wright, J. S.; Fueglistaler, S.

2013-09-01

We present the time mean heat budgets of the tropical upper troposphere (UT) and lower stratosphere (LS) as simulated by five reanalysis models: the Modern-Era Retrospective Analysis for Research and Applications (MERRA), European Reanalysis (ERA-Interim), Climate Forecast System Reanalysis (CFSR), Japanese 25-yr Reanalysis and Japan Meteorological Agency Climate Data Assimilation System (JRA-25/JCDAS), and National Centers for Environmental Prediction/National Center for Atmospheric Research (NCEP/NCAR) Reanalysis 1. The simulated diabatic heat budget in the tropical UTLS differs significantly from model to model, with substantial implications for representations of transport and mixing. Large differences are apparent both in the net heat budget and in all comparable individual components, including latent heating, heating due to radiative transfer, and heating due to parameterised vertical mixing. We describe and discuss the most pronounced differences. Discrepancies in latent heating reflect continuing difficulties in representing moist convection in models. Although these discrepancies may be expected, their magnitude is still disturbing. We pay particular attention to discrepancies in radiative heating (which may be surprising given the strength of observational constraints on temperature and tropospheric water vapour) and discrepancies in heating due to turbulent mixing (which have received comparatively little attention). The largest differences in radiative heating in the tropical UTLS are attributable to differences in cloud radiative heating, but important systematic differences are present even in the absence of clouds. Local maxima in heating and cooling due to parameterised turbulent mixing occur in the vicinity of the tropical tropopause.

Studies toward the unique pederin family member psymberin: full structure elucidation, two alternative total syntheses, and analogs.

PubMed

Feng, Yu; Jiang, Xin; De Brabander, Jef K

2012-10-17

Two synthetic approaches to psymberin have been accomplished. A highly convergent first generation synthesis led to the complete stereochemical assignment and demonstrated that psymberin and irciniastatin A are identical compounds. This synthesis featured a diastereoselective aldol coupling between the aryl fragment and a central tetrahydropyran core and a novel one-pot procedure to convert an amide, via intermediacy of a sensitive methyl imidate, to the N-acyl aminal reminiscent of psymberin. The highlights of the second generation synthesis include an efficient iridium-catalyzed enantioselective bisallylation of neopentyl glycol and a stepwise Sonogashira coupling/cycloisomerization/reduction sequence to construct the dihydroisocoumarin unit. The two synthetic avenues were achieved in 17-18 steps (longest linear sequence, ~14-15 isolations) from 3 fragments prepared in 7-8 (first generation) and 3-8 (second generation) steps each. This convergent approach allowed for the preparation of sufficient amounts of psymberin (~ 0.5 g) for follow-up biological studies. Meanwhile, our highly flexible strategy enabled the design and synthesis of multiple analogs, including a psymberin-pederin hybrid, termed psympederin, that proved crucial to a comprehensive understanding of the chemical biology of psymberin and related compounds that will be described in a subsequent manuscript.

Generation of ultra-fast cumulative water jets by sub-microsecond underwater electrical explosion of conical wire arrays

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

Shafer, D.; Gurovich, V. Tz.; Gleizer, S.

The results of experiments with underwater electrical explosion of modified conical arrays of copper and aluminum wires are presented. A pulsed generator producing a 550 kA-amplitude current with a 400 ns rise time was used in the explosion of the arrays. The array explosion generates water flows converging at the axis of the cone. This flow generates a fast-moving water jet with a velocity exceeding 1.8 × 10{sup 5 }cm/s, which was observed being ejected from the surface of the water covering the array. The positions of the water jet were measured by multiple-exposure fast framing imaging. In experiments, the apex angle of the array,more » the thickness of the water layer above the arrays, or the material of the wires was altered, which changed the resulting velocities and shapes of the emitted jets. A model that considers the converging stationary flow of a slightly compressible fluid is suggested. The velocities and shapes of the jets obtained by this model agree well with the experimentally measured jet velocities.« less

Chaos, Fractals, and Polynomials.

ERIC Educational Resources Information Center

Tylee, J. Louis; Tylee, Thomas B.

1996-01-01

Discusses chaos theory; linear algebraic equations and the numerical solution of polynomials, including the use of the Newton-Raphson technique to find polynomial roots; fractals; search region and coordinate systems; convergence; and generating color fractals on a computer. (LRW)

The Biermann catastrophe of numerical MHD

NASA Astrophysics Data System (ADS)

Graziani, C.; Tzeferacos, P.; Lee, D.; Lamb, D. Q.; Weide, K.; Fatenejad, M.; Miller, J.

2016-05-01

The Biermann Battery effect is frequently invoked in cosmic magnetogenesis and studied in High-Energy Density laboratory physics experiments. Unfortunately, direct implementation of the Biermann effect in MHD codes is known to produce unphysical magnetic fields at shocks whose value does not converge with resolution. We show that this convergence breakdown is due to naive discretization, which fails to account for the fact that discretized irrotational vector fields have spurious solenoidal components that grow without bound near a discontinuity. We show that careful consideration of the kinetics of ion viscous shocks leads to a formulation of the Biermann effect that gives rise to a convergent algorithm. We note a novel physical effect a resistive magnetic precursor in which Biermann-generated field in the shock “leaks” resistively upstream. The effect appears to be potentially observable in experiments at laser facilities.

Experimental investigation of shock-cell noise reduction for dual-stream nozzles in simulated flight comprehensive data report. Volume 2: Laser velocimeter data, static pressures and shadowgraph photos

NASA Technical Reports Server (NTRS)

Yamamoto, K.; Janardan, B. A.; Brausch, J. F.; Hoerst, D. J.; Price, A. O.

1984-01-01

Parameters which contribute to supersonic jet shock noise were investigated for the purpose of determining means to reduce such noise generation to acceptable levels. Six dual-stream test nozzles with varying flow passage and plug closure designs were evaluated under simulated flight conditions in an anechoic chamber. All nozzles had combined convergent-divergent or convergent flow passages. Mean velocity and turbulence velocity measurements of 25 selected flow conditions were performed employing a laser Doppler velocimeter. Static pressure measurements were made to define the actual convergence-divergence condition. Test point definition, tabulation of aerodynamic test conditions, velocity histograms, and shadowgraph photographs are presented. Flow visualization through shadowgraph photography can contribute to the development of an analytical prediction model for shock noise from coannular plug nozzles.

Algorithm for computing descriptive statistics for very large data sets and the exa-scale era

NASA Astrophysics Data System (ADS)

Beekman, Izaak

2017-11-01

An algorithm for Single-point, Parallel, Online, Converging Statistics (SPOCS) is presented. It is suited for in situ analysis that traditionally would be relegated to post-processing, and can be used to monitor the statistical convergence and estimate the error/residual in the quantity-useful for uncertainty quantification too. Today, data may be generated at an overwhelming rate by numerical simulations and proliferating sensing apparatuses in experiments and engineering applications. Monitoring descriptive statistics in real time lets costly computations and experiments be gracefully aborted if an error has occurred, and monitoring the level of statistical convergence allows them to be run for the shortest amount of time required to obtain good results. This algorithm extends work by Pébay (Sandia Report SAND2008-6212). Pébay's algorithms are recast into a converging delta formulation, with provably favorable properties. The mean, variance, covariances and arbitrary higher order statistical moments are computed in one pass. The algorithm is tested using Sillero, Jiménez, & Moser's (2013, 2014) publicly available UPM high Reynolds number turbulent boundary layer data set, demonstrating numerical robustness, efficiency and other favorable properties.

Integrative Convergence in Neuroscience: Trajectories, Problems, and the Need for a Progressive Neurobioethics

NASA Astrophysics Data System (ADS)

Giordano, J.

The advanced integrative scientific convergence (AISC) model represents a viable approach to neuroscience. Beyond simple multi-disciplinarity, the AISC model unifies constituent scientific and technological fields to foster innovation, invention and new ways of addressing seemingly intractable questions. In this way, AISC can yield novel methods and foster new trajectories of knowledge and discovery, and yield new epistemologies. As stand-alone disciplines, each and all of the constituent fields generate practical and ethical issues, and their convergence may establish a unique set of both potential benefits and problems. To effectively attend to these contingencies requires pragmatic assessment of the actual capabilities and limits of neurofocal AISC, and an openness to what new knowledge and scientific/technological achievements may be produced, and how such outcomes can affect humanity, the human condition, society and the global environment. It is proposed that a progressive neurobioethics may be needed to establish both a meta-ethical framework upon which to structure ethical decisions, and a system and method of ethics that is inclusive, convergent and innovative, and in thus aligned with and meaningful to use of an AISC model in neuroscience.

Error field optimization in DIII-D using extremum seeking control

NASA Astrophysics Data System (ADS)

Lanctot, M. J.; Olofsson, K. E. J.; Capella, M.; Humphreys, D. A.; Eidietis, N.; Hanson, J. M.; Paz-Soldan, C.; Strait, E. J.; Walker, M. L.

2016-07-01

DIII-D experiments have demonstrated a new real-time approach to tokamak error field control based on maximizing the toroidal angular momentum. This approach uses extremum seeking control theory to optimize the error field in real time without inducing instabilities. Slowly-rotating n  =  1 fields (the dither), generated by external coils, are used to perturb the angular momentum, monitored in real-time using a charge-exchange spectroscopy diagnostic. Simple signal processing of the rotation measurements extracts information about the rotation gradient with respect to the control coil currents. This information is used to converge the control coil currents to a point that maximizes the toroidal angular momentum. The technique is well-suited for multi-coil, multi-harmonic error field optimizations in disruption sensitive devices as it does not require triggering locked tearing modes or plasma current disruptions. Control simulations highlight the importance of the initial search direction on the rate of the convergence, and identify future algorithm upgrades that may allow more rapid convergence that projects to convergence times in ITER on the order of tens of seconds.

A globally convergent Lagrange and barrier function iterative algorithm for the traveling salesman problem.

PubMed

Dang, C; Xu, L

2001-03-01

In this paper a globally convergent Lagrange and barrier function iterative algorithm is proposed for approximating a solution of the traveling salesman problem. The algorithm employs an entropy-type barrier function to deal with nonnegativity constraints and Lagrange multipliers to handle linear equality constraints, and attempts to produce a solution of high quality by generating a minimum point of a barrier problem for a sequence of descending values of the barrier parameter. For any given value of the barrier parameter, the algorithm searches for a minimum point of the barrier problem in a feasible descent direction, which has a desired property that the nonnegativity constraints are always satisfied automatically if the step length is a number between zero and one. At each iteration the feasible descent direction is found by updating Lagrange multipliers with a globally convergent iterative procedure. For any given value of the barrier parameter, the algorithm converges to a stationary point of the barrier problem without any condition on the objective function. Theoretical and numerical results show that the algorithm seems more effective and efficient than the softassign algorithm.

Multidimensional Convergence in Future 5G Networks

NASA Astrophysics Data System (ADS)

Ruffini, Marco

2017-02-01

Future 5G services are characterised by unprecedented need for high rate, ubiquitous availability, ultra-low latency and high reliability. The fragmented network view that is widespread in current networks will not stand the challenge posed by next generations of users. A new vision is required, and this paper provides an insight on how network convergence and application-centric approaches will play a leading role towards enabling the 5G vision. The paper, after expressing the view on the need for an end-to-end approach to network design, brings the reader into a journey on the expected 5G network requirements and outlines some of the work currently carried out by main standardisation bodies. It then proposes the use of the concept of network convergence for providing the overall architectural framework to bring together all the different technologies within a unifying and coherent network ecosystem. The novel interpretation of multi-dimensional convergence we introduce leads us to the exploration of aspects of node consolidation and converged network architectures, delving into details of optical-wireless integration and future convergence of optical data centre and access-metro networks. We then discuss how ownership models enabling network sharing will be instrumental in realising the 5G vision. The paper concludes with final remarks on the role SDN will play in 5G and on the need for new business models that reflect the application-centric view of the network. Finally, we provide some insight on growing research areas in 5G networking.

Grid convergence errors in hemodynamic solution of patient-specific cerebral aneurysms.

PubMed

Hodis, Simona; Uthamaraj, Susheil; Smith, Andrea L; Dennis, Kendall D; Kallmes, David F; Dragomir-Daescu, Dan

2012-11-15

Computational fluid dynamics (CFD) has become a cutting-edge tool for investigating hemodynamic dysfunctions in the body. It has the potential to help physicians quantify in more detail the phenomena difficult to capture with in vivo imaging techniques. CFD simulations in anatomically realistic geometries pose challenges in generating accurate solutions due to the grid distortion that may occur when the grid is aligned with complex geometries. In addition, results obtained with computational methods should be trusted only after the solution has been verified on multiple high-quality grids. The objective of this study was to present a comprehensive solution verification of the intra-aneurysmal flow results obtained on different morphologies of patient-specific cerebral aneurysms. We chose five patient-specific brain aneurysm models with different dome morphologies and estimated the grid convergence errors for each model. The grid convergence errors were estimated with respect to an extrapolated solution based on the Richardson extrapolation method, which accounts for the degree of grid refinement. For four of the five models, calculated velocity, pressure, and wall shear stress values at six different spatial locations converged monotonically, with maximum uncertainty magnitudes ranging from 12% to 16% on the finest grids. Due to the geometric complexity of the fifth model, the grid convergence errors showed oscillatory behavior; therefore, each patient-specific model required its own grid convergence study to establish the accuracy of the analysis. Copyright © 2012 Elsevier Ltd. All rights reserved.

Vortical structures and development of laminar flow over convergent-divergent riblets

NASA Astrophysics Data System (ADS)

Xu, Fang; Zhong, Shan; Zhang, Shanying

2018-05-01

In this work, the development of a laminar boundary layer over a rectangular convergent-divergent riblet section with a finite streamwise length is studied experimentally using dye visualization and particle image velocimetry in a water flume. The flow topology over this highly directional spanwise roughness is established from this study. It is shown that convergent-divergent riblets generate a spanwise flow above the riblets from the diverging line toward the adjacent converging line. This consequently leads to the formation of a weak recirculating secondary flow in cross-stream planes across the boundary layer that creates a downwash motion over the diverging line and an upwash motion over the converging line. It is found that the fluid inside the riblet valley follows a helicoidal path and it also interacts with the crossflow boundary layer hence playing a key role in determining the structure of the secondary flow across the boundary layer. The impact of riblet wavelength on vortical structures is also revealed for the first time. A larger riblet wavelength is seen to produce a stronger upwash/downwash and hence a more intense secondary flow as well as a stronger deceleration effect on the crossflow. Furthermore, the streamwise development of the flow over the riblet section can be divided into a developing stage followed by a developed stage. In the developing stage, the magnitude of induced streamwise velocity and vorticity over the converging line continues to increase, whereas in the developed stage the values of these parameters remain essentially unchanged.

Synaptic convergence regulates synchronization-dependent spike transfer in feedforward neural networks.

PubMed

Sailamul, Pachaya; Jang, Jaeson; Paik, Se-Bum

2017-12-01

Correlated neural activities such as synchronizations can significantly alter the characteristics of spike transfer between neural layers. However, it is not clear how this synchronization-dependent spike transfer can be affected by the structure of convergent feedforward wiring. To address this question, we implemented computer simulations of model neural networks: a source and a target layer connected with different types of convergent wiring rules. In the Gaussian-Gaussian (GG) model, both the connection probability and the strength are given as Gaussian distribution as a function of spatial distance. In the Uniform-Constant (UC) and Uniform-Exponential (UE) models, the connection probability density is a uniform constant within a certain range, but the connection strength is set as a constant value or an exponentially decaying function, respectively. Then we examined how the spike transfer function is modulated under these conditions, while static or synchronized input patterns were introduced to simulate different levels of feedforward spike synchronization. We observed that the synchronization-dependent modulation of the transfer function appeared noticeably different for each convergence condition. The modulation of the spike transfer function was largest in the UC model, and smallest in the UE model. Our analysis showed that this difference was induced by the different spike weight distributions that was generated from convergent synapses in each model. Our results suggest that, the structure of the feedforward convergence is a crucial factor for correlation-dependent spike control, thus must be considered important to understand the mechanism of information transfer in the brain.

Exact transition probabilities in a 6-state Landau–Zener system with path interference

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

Sinitsyn, Nikolai A.

2015-04-23

In this paper, we identify a nontrivial multistate Landau–Zener (LZ) model for which transition probabilities between any pair of diabatic states can be determined analytically and exactly. In the semiclassical picture, this model features the possibility of interference of different trajectories that connect the same initial and final states. Hence, transition probabilities are generally not described by the incoherent successive application of the LZ formula. Finally, we discuss reasons for integrability of this system and provide numerical tests of the suggested expression for the transition probability matrix.

Opposed slant tube diabatic sorber

DOEpatents

Erickson, Donald C.

2004-01-20

A sorber comprised of at least three concentric coils of tubing contained in a shell with a flow path for liquid sorbent in one direction, a flow path for heat transfer fluid which is in counter-current heat exchange relationship with sorbent flow, a sorbate vapor port in communication with at least one of sorbent inlet or exit ports, wherein each coil is coiled in opposite direction to those coils adjoining it, whereby the opposed slant tube configuration is achieved, with structure for flow modification in the core space inside the innermost coil.

The quest for solvable multistate Landau-Zener models

DOE PAGES

Sinitsyn, Nikolai A.; Chernyak, Vladimir Y.

2017-05-24

Recently, integrability conditions (ICs) in mutistate Landau-Zener (MLZ) theory were proposed. They describe common properties of all known solved systems with linearly time-dependent Hamiltonians. Here we show that ICs enable efficient computer assisted search for new solvable MLZ models that span complexity range from several interacting states to mesoscopic systems with many-body dynamics and combinatorially large phase space. This diversity suggests that nontrivial solvable MLZ models are numerous. Additionally, we refine the formulation of ICs and extend the class of solvable systems to models with points of multiple diabatic level crossing.

Multistate Landau-Zener models with all levels crossing at one point

DOE PAGES

Li, Fuxiang; Sun, Chen; Chernyak, Vladimir Y.; ...

2017-08-04

Within this paper, we discuss common properties and reasons for integrability in the class of multistate Landau-Zener models with all diabatic levels crossing at one point. Exploring the Stokes phenomenon, we show that each previously solved model has a dual one, whose scattering matrix can be also obtained analytically. For applications, we demonstrate how our results can be used to study conversion of molecular into atomic Bose condensates during passage through the Feshbach resonance, and provide purely algebraic solutions of the bowtie and special cases of the driven Tavis-Cummings model.

European Geophysical Society (23rd) General Assembly, Annales Geophysicae, Part 3, Space & Planetary Sciences, Supplement 3 to Volume 16 Held in Nice, France on 20-24 April 1998

DTIC Science & Technology

1998-01-01

For the lower stratosphere diabatic heating sources and planetary wave activity will be discussed. Above 10 hPa observations are less frequent and...the observation durations being minutes-days; ~30 to 200 samples covering each source of the disturbances. The authors have been supported by STCU...the "classical" sinks. The observed stratospheric N20 mixing ratios will not be perturbed by the new source because of: (1) the inevitable loss

Predictions penetrate perception: Converging insights from brain, behaviour and disorder

PubMed Central

O’Callaghan, Claire; Kveraga, Kestutis; Shine, James M; Adams, Reginald B.; Bar, Moshe

2018-01-01

It is argued that during ongoing visual perception, the brain is generating top-down predictions to facilitate, guide and constrain the processing of incoming sensory input. Here we demonstrate that these predictions are drawn from a diverse range of cognitive processes, in order to generate the richest and most informative prediction signals. This is consistent with a central role for cognitive penetrability in visual perception. We review behavioural and mechanistic evidence that indicate a wide spectrum of domains—including object recognition, contextual associations, cognitive biases and affective state—that can directly influence visual perception. We combine these insights from the healthy brain with novel observations from neuropsychiatric disorders involving visual hallucinations, which highlight the consequences of imbalance between top-down signals and incoming sensory information. Together, these lines of evidence converge to indicate that predictive penetration, be it cognitive, social or emotional, should be considered a fundamental framework that supports visual perception. PMID:27222169

Reinforcement Learning for Constrained Energy Trading Games With Incomplete Information.

PubMed

Wang, Huiwei; Huang, Tingwen; Liao, Xiaofeng; Abu-Rub, Haitham; Chen, Guo

2017-10-01

This paper considers the problem of designing adaptive learning algorithms to seek the Nash equilibrium (NE) of the constrained energy trading game among individually strategic players with incomplete information. In this game, each player uses the learning automaton scheme to generate the action probability distribution based on his/her private information for maximizing his own averaged utility. It is shown that if one of admissible mixed-strategies converges to the NE with probability one, then the averaged utility and trading quantity almost surely converge to their expected ones, respectively. For the given discontinuous pricing function, the utility function has already been proved to be upper semicontinuous and payoff secure which guarantee the existence of the mixed-strategy NE. By the strict diagonal concavity of the regularized Lagrange function, the uniqueness of NE is also guaranteed. Finally, an adaptive learning algorithm is provided to generate the strategy probability distribution for seeking the mixed-strategy NE.

Generation of extreme state of water by spherical wire array underwater electrical explosion

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

Antonov, O.; Gilburd, L.; Efimov, S.

2012-10-15

The results of the first experiments on the underwater electrical explosion of a spherical wire array generating a converging strong shock wave are reported. Using a moderate pulse power generator with a stored energy of {<=}6 kJ and discharge current of {<=}500 kA with a rise-time of {approx}300 ns, explosions of Cu and Al wire arrays of different diameters and with a different number and diameter of wires were tested. Electrical, optical, and destruction diagnostics were used to determine the energy deposited into the array, the time-of-flight of the shock wave to the origin of the implosion, and the parametersmore » of water at that location. The experimental and numerical simulation results indicate that the convergence of the shock wave leads to the formation of an extreme state of water in the vicinity of the implosion origin that is characterized by pressure, temperature, and compression factors of (2 {+-} 0.2) Multiplication-Sign 10{sup 12} Pa, 8 {+-} 0.5 eV, and 7 {+-} 0.5, respectively.« less

A convergent series expansion for hyperbolic systems of conservation laws

NASA Technical Reports Server (NTRS)

Harabetian, E.

1985-01-01

The discontinuities piecewise analytic initial value problem for a wide class of conservation laws is considered which includes the full three-dimensional Euler equations. The initial interaction at an arbitrary curved surface is resolved in time by a convergent series. Among other features the solution exhibits shock, contact, and expansion waves as well as sound waves propagating on characteristic surfaces. The expansion waves correspond to he one-dimensional rarefactions but have a more complicated structure. The sound waves are generated in place of zero strength shocks, and they are caused by mismatches in derivatives.

[Technological convergence will quickly generate disruptive innovations in oncology].

PubMed

Coucke, Ph A

2016-06-01

Convergence between information and communication technology and recent developments in medical care will totally change the health care sector. The way we perform diagnosis, treatment and follow-up will undergo disruptive changes in a very near future. We intend to highlight this statement by a limited selection of examples of radical innovations, especially in the field of oncology. To be totally disruptive and to illustrate the concept of "lateral power" - especially cognitive distribution - the list of references is only made up of internet links. Anyone - patients included - can easily and instantly access to this information everywhere.

Physical characterization of single convergent beam device for teletherapy: theoretical and Monte Carlo approach.

PubMed

Figueroa, R G; Valente, M

2015-09-21

The main purpose of this work is to determine the feasibility and physical characteristics of a new teletherapy device of radiation therapy based on the application of a convergent x-ray beam of energies like those used in radiotherapy providing highly concentrated dose delivery to the target. We have denominated it Convergent Beam Radio Therapy (CBRT). Analytical methods are developed first in order to determine the dosimetry characteristic of an ideal convergent photon beam in a hypothetical water phantom. Then, using the PENELOPE Monte Carlo code, a similar convergent beam that is applied to the water phantom is compared with that of the analytical method. The CBRT device (Converay(®)) is designed to adapt to the head of LINACs. The converging beam photon effect is achieved thanks to the perpendicular impact of LINAC electrons on a large thin spherical cap target where Bremsstrahlung is generated (high-energy x-rays). This way, the electrons impact upon various points of the cap (CBRT condition), aimed at the focal point. With the X radiation (Bremsstrahlung) directed forward, a system of movable collimators emits many beams from the output that make a virtually definitive convergent beam. Other Monte Carlo simulations are performed using realistic conditions. The simulations are performed for a thin target in the shape of a large, thin, spherical cap, with an r radius of around 10-30 cm and a curvature radius of approximately 70 to 100 cm, and a cubed water phantom centered in the focal point of the cap. All the interaction mechanisms of the Bremsstrahlung radiation with the phantom are taken into consideration for different energies and cap thicknesses. Also, the magnitudes of the electric and/or magnetic fields, which are necessary to divert clinical-use electron beams (0.1 to 20 MeV), are determined using electromagnetism equations with relativistic corrections. This way the above-mentioned beam is manipulated and guided for its perpendicular impact upon the spherical cap. The first results that were achieved show in-depth dose peaks, having shapes qualitatively similar to those from hadrontherapy techniques. The obtained results demonstrate that in-depth dose peaks are generated at the focus point or isocenter. These results are consistent with those obtained with Monte Carlo codes. The peak-focus is independent of the energy of the photon beam, though its intensity is not. The realistic results achieved with the Monte Carlo code show that the Bremsstrahlung generated on the thin cap is mainly directed towards the focus point. The aperture angle at each impact point depends primarily on the energy beam, the atomic number Z and the thickness of the target. There is also a poly-collimator coaxial to the cap or ring with many holes, permitting a clean convergent-exit x-ray beam with a dose distribution that is similar to the ideal case. The electric and magnetic fields needed to control the deflection of the electron beams in the CBRT geometry are highly feasible using specially designed electric and/or magnetic devices that, respectively, have voltage and current values that are technically achievable. However, it was found that magnetic devices represent a more suitable option for electron beam control, especially at high energies. The main conclusion is that the development of such a device is feasible. Due to its features, this technology might be considered a powerful new tool for external radiotherapy with photons.

Intraclass reliability for assessing how well Taiwan constrained hospital-provided medical services using statistical process control chart techniques

PubMed Central

2012-01-01

Background Few studies discuss the indicators used to assess the effect on cost containment in healthcare across hospitals in a single-payer national healthcare system with constrained medical resources. We present the intraclass correlation coefficient (ICC) to assess how well Taiwan constrained hospital-provided medical services in such a system. Methods A custom Excel-VBA routine to record the distances of standard deviations (SDs) from the central line (the mean over the previous 12 months) of a control chart was used to construct and scale annual medical expenditures sequentially from 2000 to 2009 for 421 hospitals in Taiwan to generate the ICC. The ICC was then used to evaluate Taiwan’s year-based convergent power to remain unchanged in hospital-provided constrained medical services. A bubble chart of SDs for a specific month was generated to present the effects of using control charts in a national healthcare system. Results ICCs were generated for Taiwan’s year-based convergent power to constrain its medical services from 2000 to 2009. All hospital groups showed a gradually well-controlled supply of services that decreased from 0.772 to 0.415. The bubble chart identified outlier hospitals that required investigation of possible excessive reimbursements in a specific time period. Conclusion We recommend using the ICC to annually assess a nation’s year-based convergent power to constrain medical services across hospitals. Using sequential control charts to regularly monitor hospital reimbursements is required to achieve financial control in a single-payer nationwide healthcare system. PMID:22587736

Mean-variance analysis of block-iterative reconstruction algorithms modeling 3D detector response in SPECT

NASA Astrophysics Data System (ADS)

Lalush, D. S.; Tsui, B. M. W.

1998-06-01

We study the statistical convergence properties of two fast iterative reconstruction algorithms, the rescaled block-iterative (RBI) and ordered subset (OS) EM algorithms, in the context of cardiac SPECT with 3D detector response modeling. The Monte Carlo method was used to generate nearly noise-free projection data modeling the effects of attenuation, detector response, and scatter from the MCAT phantom. One thousand noise realizations were generated with an average count level approximating a typical T1-201 cardiac study. Each noise realization was reconstructed using the RBI and OS algorithms for cases with and without detector response modeling. For each iteration up to twenty, we generated mean and variance images, as well as covariance images for six specific locations. Both OS and RBI converged in the mean to results that were close to the noise-free ML-EM result using the same projection model. When detector response was not modeled in the reconstruction, RBI exhibited considerably lower noise variance than OS for the same resolution. When 3D detector response was modeled, the RBI-EM provided a small improvement in the tradeoff between noise level and resolution recovery, primarily in the axial direction, while OS required about half the number of iterations of RBI to reach the same resolution. We conclude that OS is faster than RBI, but may be sensitive to errors in the projection model. Both OS-EM and RBI-EM are effective alternatives to the EVIL-EM algorithm, but noise level and speed of convergence depend on the projection model used.

Intraclass reliability for assessing how well Taiwan constrained hospital-provided medical services using statistical process control chart techniques.

PubMed

Chien, Tsair-Wei; Chou, Ming-Ting; Wang, Wen-Chung; Tsai, Li-Shu; Lin, Weir-Sen

2012-05-15

Few studies discuss the indicators used to assess the effect on cost containment in healthcare across hospitals in a single-payer national healthcare system with constrained medical resources. We present the intraclass correlation coefficient (ICC) to assess how well Taiwan constrained hospital-provided medical services in such a system. A custom Excel-VBA routine to record the distances of standard deviations (SDs) from the central line (the mean over the previous 12 months) of a control chart was used to construct and scale annual medical expenditures sequentially from 2000 to 2009 for 421 hospitals in Taiwan to generate the ICC. The ICC was then used to evaluate Taiwan's year-based convergent power to remain unchanged in hospital-provided constrained medical services. A bubble chart of SDs for a specific month was generated to present the effects of using control charts in a national healthcare system. ICCs were generated for Taiwan's year-based convergent power to constrain its medical services from 2000 to 2009. All hospital groups showed a gradually well-controlled supply of services that decreased from 0.772 to 0.415. The bubble chart identified outlier hospitals that required investigation of possible excessive reimbursements in a specific time period. We recommend using the ICC to annually assess a nation's year-based convergent power to constrain medical services across hospitals. Using sequential control charts to regularly monitor hospital reimbursements is required to achieve financial control in a single-payer nationwide healthcare system.

Powered Descent Guidance with General Thrust-Pointing Constraints

NASA Technical Reports Server (NTRS)

Carson, John M., III; Acikmese, Behcet; Blackmore, Lars

2013-01-01

The Powered Descent Guidance (PDG) algorithm and software for generating Mars pinpoint or precision landing guidance profiles has been enhanced to incorporate thrust-pointing constraints. Pointing constraints would typically be needed for onboard sensor and navigation systems that have specific field-of-view requirements to generate valid ground proximity and terrain-relative state measurements. The original PDG algorithm was designed to enforce both control and state constraints, including maximum and minimum thrust bounds, avoidance of the ground or descent within a glide slope cone, and maximum speed limits. The thrust-bound and thrust-pointing constraints within PDG are non-convex, which in general requires nonlinear optimization methods to generate solutions. The short duration of Mars powered descent requires guaranteed PDG convergence to a solution within a finite time; however, nonlinear optimization methods have no guarantees of convergence to the global optimal or convergence within finite computation time. A lossless convexification developed for the original PDG algorithm relaxed the non-convex thrust bound constraints. This relaxation was theoretically proven to provide valid and optimal solutions for the original, non-convex problem within a convex framework. As with the thrust bound constraint, a relaxation of the thrust-pointing constraint also provides a lossless convexification that ensures the enhanced relaxed PDG algorithm remains convex and retains validity for the original nonconvex problem. The enhanced PDG algorithm provides guidance profiles for pinpoint and precision landing that minimize fuel usage, minimize landing error to the target, and ensure satisfaction of all position and control constraints, including thrust bounds and now thrust-pointing constraints.

A Bivariate Chebyshev Spectral Collocation Quasilinearization Method for Nonlinear Evolution Parabolic Equations

PubMed Central

Motsa, S. S.; Magagula, V. M.; Sibanda, P.

2014-01-01

This paper presents a new method for solving higher order nonlinear evolution partial differential equations (NPDEs). The method combines quasilinearisation, the Chebyshev spectral collocation method, and bivariate Lagrange interpolation. In this paper, we use the method to solve several nonlinear evolution equations, such as the modified KdV-Burgers equation, highly nonlinear modified KdV equation, Fisher's equation, Burgers-Fisher equation, Burgers-Huxley equation, and the Fitzhugh-Nagumo equation. The results are compared with known exact analytical solutions from literature to confirm accuracy, convergence, and effectiveness of the method. There is congruence between the numerical results and the exact solutions to a high order of accuracy. Tables were generated to present the order of accuracy of the method; convergence graphs to verify convergence of the method and error graphs are presented to show the excellent agreement between the results from this study and the known results from literature. PMID:25254252

A bivariate Chebyshev spectral collocation quasilinearization method for nonlinear evolution parabolic equations.

PubMed

Motsa, S S; Magagula, V M; Sibanda, P

2014-01-01

This paper presents a new method for solving higher order nonlinear evolution partial differential equations (NPDEs). The method combines quasilinearisation, the Chebyshev spectral collocation method, and bivariate Lagrange interpolation. In this paper, we use the method to solve several nonlinear evolution equations, such as the modified KdV-Burgers equation, highly nonlinear modified KdV equation, Fisher's equation, Burgers-Fisher equation, Burgers-Huxley equation, and the Fitzhugh-Nagumo equation. The results are compared with known exact analytical solutions from literature to confirm accuracy, convergence, and effectiveness of the method. There is congruence between the numerical results and the exact solutions to a high order of accuracy. Tables were generated to present the order of accuracy of the method; convergence graphs to verify convergence of the method and error graphs are presented to show the excellent agreement between the results from this study and the known results from literature.

Configuration complexity assessment of convergent supply chain systems

NASA Astrophysics Data System (ADS)

Modrak, Vladimir; Marton, David

2014-07-01

System designers usually generate alternative configurations of supply chains (SCs) by varying especially fixed assets to satisfy a desired production scope and rate. Such alternatives often vary in associated costs and other facets including degrees of complexity. Hence, a measure of configuration complexity can be a tool for comparison and decision-making. This paper presents three approaches to assessment of configuration complexity and their applications to designing convergent SC systems. Presented approaches are conceptually distinct ways of measuring structural complexity parameters based on different preconditions and circumstances of assembly systems which are typical representatives of convergent SCs. There are applied two similar approaches based on different preconditions that are related to demand shares. Third approach does not consider any special condition relating to character of final product demand. Subsequently, we propose a framework for modeling of assembly SC models, which are dividing to classes.

Self-adaptive predictor-corrector algorithm for static nonlinear structural analysis

NASA Technical Reports Server (NTRS)

Padovan, J.

1981-01-01

A multiphase selfadaptive predictor corrector type algorithm was developed. This algorithm enables the solution of highly nonlinear structural responses including kinematic, kinetic and material effects as well as pro/post buckling behavior. The strategy involves three main phases: (1) the use of a warpable hyperelliptic constraint surface which serves to upperbound dependent iterate excursions during successive incremental Newton Ramphson (INR) type iterations; (20 uses an energy constraint to scale the generation of successive iterates so as to maintain the appropriate form of local convergence behavior; (3) the use of quality of convergence checks which enable various self adaptive modifications of the algorithmic structure when necessary. The restructuring is achieved by tightening various conditioning parameters as well as switch to different algorithmic levels to improve the convergence process. The capabilities of the procedure to handle various types of static nonlinear structural behavior are illustrated.

Multiple zeros of polynomials

NASA Technical Reports Server (NTRS)

Wood, C. A.

1974-01-01

For polynomials of higher degree, iterative numerical methods must be used. Four iterative methods are presented for approximating the zeros of a polynomial using a digital computer. Newton's method and Muller's method are two well known iterative methods which are presented. They extract the zeros of a polynomial by generating a sequence of approximations converging to each zero. However, both of these methods are very unstable when used on a polynomial which has multiple zeros. That is, either they fail to converge to some or all of the zeros, or they converge to very bad approximations of the polynomial's zeros. This material introduces two new methods, the greatest common divisor (G.C.D.) method and the repeated greatest common divisor (repeated G.C.D.) method, which are superior methods for numerically approximating the zeros of a polynomial having multiple zeros. These methods were programmed in FORTRAN 4 and comparisons in time and accuracy are given.

Best Practices in Overset Grid Generation

NASA Technical Reports Server (NTRS)

Gomez, Reynaldo J., III

2002-01-01

Accurate geometry + high quality grids are necessary for an accurate solution. Other requirements include a) Verified/validated solver with appropriate physics b) Convergence criteria consistent with application: 1) Aerodynamics - forces and moments; 2) Heat transfer - maximum and minimum heat transfer coefficients.

Possibilities for global governance of converging technologies

NASA Astrophysics Data System (ADS)

Roco, Mihail C.

2008-01-01

The convergence of nanotechnology, modern biology, the digital revolution and cognitive sciences will bring about tremendous improvements in transformative tools, generate new products and services, enable opportunities to meet and enhance human potential and social achievements, and in time reshape societal relationships. This paper focuses on the progress made in governance of such converging, emerging technologies and suggests possibilities for a global approach. Specifically, this paper suggests creating a multidisciplinary forum or a consultative coordinating group with members from various countries to address globally governance of converging, emerging technologies. The proposed framework for governance of converging technologies calls for four key functions: supporting the transformative impact of the new technologies; advancing responsible development that includes health, safety and ethical concerns; encouraging national and global partnerships; and establishing commitments to long-term planning and investments centered on human development. Principles of good governance guiding these functions include participation of all those who are forging or affected by the new technologies, transparency of governance strategies, responsibility of each participating stakeholder, and effective strategic planning. Introduction and management of converging technologies must be done with respect for immediate concerns, such as privacy, access to medical advancements, and potential human health effects. At the same time, introduction and management should also be done with respect for longer-term concerns, such as preserving human integrity, dignity and welfare. The suggested governance functions apply to four levels of governance: (a) adapting existing regulations and organizations; (b) establishing new programs, regulations and organizations specifically to handle converging technologies; (c) building capacity for addressing these issues into national policies and institutions; and (d) making international agreements and partnerships. Several possibilities for improving the governance of converging technologies in the global self-regulating ecosystem are recommended: using open-source and incentive-based models, establishing corresponding science and engineering platforms, empowering the stakeholders and promoting partnerships among them, implementing long-term planning that includes international perspectives, and institute voluntary and science-based measures for risk management.

Coupling of Clouds and Moisture Transport in Extratropical Cyclonic Systems and the Associated Atmospheric Heating (Q1) and Moisture Sink (Q2)

NASA Astrophysics Data System (ADS)

Wong, S.; Naud, C. M.; Kahn, B. H.; Wu, L.; Fetzer, E. J.

2017-12-01

Different sectors in extratropical cyclonic systems (ETCs) exhibit various patterns in atmospheric moisture transport and provide an excellent test bed for studying coupling between cloud processes and large-scale circulation. Large-scale atmospheric moisture transport diagnosed from the Modern-Era Retrospective analysis for Research and Applications Version 2 and cloud properties (cloud top pressure and optical depth, cloud effective radii and thermodynamic phase) from both the Moderate Resolution Imaging Spectroradiometer (MODIS) and Atmospheric Infrared Sounder (AIRS) will be composited around Northern Hemispheric ETCs over ocean according to their stages of development. Atmospheric diabatic heating rates (Q1) and moisture sinks (Q2) are also inferred from the reanalysis winds, temperature, and specific humidity. Across the warm fronts, elevated convection in the pre-warm front regime is associated with frequent stratiform clouds with middle-to-upper tropospheric heating and lower tropospheric cooling, while upright convection in the warm front regime has frequent deep convective clouds with free-tropospheric heating and strong boundary layer cooling. Thinner stratiform and cirrus clouds are evident in the warm sector with top-heavy profiles of rising motion and diabatic heating. Moisture advection exhibits a sharp gradient across the cold fronts, with convection in the pre-cold front regime highly dependent on the stage of the ETC development. Heating in the boundary layers of the cold sector, polar-air intrusion, and pre-warm sector regimes depends on the amount of low-level clouds, which is again modulated by the stage of the ETC development.

Fragment-orbital tunneling currents and electronic couplings for analysis of molecular charge-transfer systems.

PubMed

Hwang, Sang-Yeon; Kim, Jaewook; Kim, Woo Youn

2018-04-04

In theoretical charge-transfer research, calculation of the electronic coupling element is crucial for examining the degree of the electronic donor-acceptor interaction. The tunneling current (TC), representing the magnitudes and directions of electron flow, provides a way of evaluating electronic couplings, along with the ability of visualizing how electrons flow in systems. Here, we applied the TC theory to π-conjugated organic dimer systems, in the form of our fragment-orbital tunneling current (FOTC) method, which uses the frontier molecular-orbitals of system fragments as diabatic states. For a comprehensive test of FOTC, we assessed how reasonable the computed electronic couplings and the corresponding TC densities are for the hole- and electron-transfer databases HAB11 and HAB7. FOTC gave 12.5% mean relative unsigned error with regard to the high-level ab initio reference. The shown performance is comparable with that of fragment-orbital density functional theory, which gave the same error by 20.6% or 13.9% depending on the formulation. In the test of a set of nucleobase π stacks, we showed that the original TC expression is also applicable to nondegenerate cases under the condition that the overlap between the charge distributions of diabatic states is small enough to offset the energy difference. Lastly, we carried out visual analysis on the FOTC densities of thiophene dimers with different intermolecular alignments. The result depicts an intimate topological connection between the system geometry and electron flow. Our work provides quantitative and qualitative grounds for FOTC, showing it to be a versatile tool in characterization of molecular charge-transfer systems.

The Influence of the 2006 Indonesian Biomass Burning Aerosols on Tropical Dynamics Studied with the GEOS-5 AGCM

NASA Technical Reports Server (NTRS)

Ott, Lesley; Duncan, Bryan; Pawson, Steven; Colarco, Peter; Chin, Mian; Randles, Cynthia; Diehl, Thomas; Nielsen, Eric

2009-01-01

The direct and semi-direct effects of aerosols produced by Indonesian biomass burning (BB) during August November 2006 on tropical dynamics have been examined using NASA's Goddard Earth Observing System, Version 5 (GEOS-5) atmospheric general circulation model (AGCM). The AGCM includes CO, which is transported by resolved and sub-grid processes and subject to a linearized chemical loss rate. Simulations were driven by two sets of aerosol forcing fields calculated offline, one that included Indonesian BB aerosol emissions and one that did not. In order to separate the influence of the aerosols from internal model variability, the means of two ten-member ensembles were compared. Diabatic heating from BB aerosols increased temperatures over Indonesia between 150 and 400 hPa. The higher temperatures resulted in strong increases in upward grid-scale vertical motion, which increased water vapor and CO over Indonesia. In October, the largest increases in water vapor were found in the mid-troposphere (25%) while the largest increases in CO occurred just below the tropopause (80 ppbv or 50%). Diabatic heating from the Indonesian BB aerosols caused CO to increase by 9% throughout the tropical tropopause layer in November and 5% in the lower stratosphere in December. The results demonstrate that aerosol heating plays an important role in the transport of BB pollution and troposphere-to-stratosphere transport. Changes in vertical motion and cloudiness induced by aerosol heating can also alter the transport and phase of water vapor in the upper troposphere/lower stratosphere.

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

Bhattacharyya, Swarnendu, E-mail: swarnendu.bhattacharyya@ch.tum.de; Domcke, Wolfgang, E-mail: wolfgang.domcke@ch.tum.de; Dai, Zuyang

A diabatic three-sheeted six-dimensional potential-energy surface has been constructed for the ground state and the lowest excited state of the PH{sub 3}{sup +} cation. Coupling terms of Jahn-Teller and pseudo-Jahn-Teller origin up to eighth order had to be included to describe the pronounced anharmonicity of the surface due to multiple conical intersections. The parameters of the diabatic Hamiltonian have been optimized by fitting the eigenvalues of the potential-energy matrix to ab initio data calculated at the CASSCF/MRCI level employing the correlation-consistent triple-ζ basis. The theoretical photoelectron spectrum of phosphine and the non-adiabatic nuclear dynamics of the phosphine cation have beenmore » computed by propagating nuclear wave packets with the multiconfiguration time-dependent Hartree method. The theoretical photoelectron bands obtained by Fourier transformation of the autocorrelation function agree well with the experimental results. It is shown that the ultrafast non-radiative decay dynamics of the first excited state of PH{sub 3}{sup +} is dominated by the exceptionally strong Jahn-Teller coupling of the asymmetric bending vibrational mode together with a hyperline of conical intersections with the electronic ground state induced by the umbrella mode. Time-dependent population probabilities have been computed for the three adiabatic electronic states. The non-adiabatic Jahn-Teller dynamics within the excited state takes place within ≈5 fs. Almost 80% of the excited-state population decay to the ground state within about 10 fs. The wave packets become highly complex and delocalized after 20 fs and no further significant transfer of electronic population seems to occur up to 100 fs propagation time.« less

Converging shock wave focusing and interaction with a target

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

Nitishinskiy, M.; Efimov, S.; Antonov, O.

2016-04-15

Converging shock waves in liquids can be used efficiently in the research of the extreme state of matter and in various applications. In this paper, the recent results related to the interaction of a shock wave with plasma preliminarily formed in the vicinity of the shock wave convergence are presented. The shock wave is produced by the underwater electrical explosion of a spherical wire array. The plasma is generated prior to the shock wave's arrival by a low-pressure gas discharge inside a quartz capillary placed at the equatorial plane of the array. Analysis of the Stark broadening of H{sub α}more » and H{sub β} spectral lines and line-to-continuum ratio, combined with the ratio of the relative intensities of carbon C III/C II and silicon Si III/Si II lines, were used to determine the plasma density and temperature evolution. It was found that during the first ∼200 ns with respect to the beginning of the plasma compression by the shock wave and when the spectral lines are resolved, the plasma density increases from 2 × 10{sup 17 }cm{sup −3} to 5 × 10{sup 17 }cm{sup −3}, while the temperature remains at the same value of 3–4 eV. Further, following the model of an adiabatically imploding capillary, the plasma density increases >10{sup 19 }cm{sup −3}, leading to the continuum spectra obtained experimentally, and the plasma temperature >30 eV at radii of compression of ≤20 μm. The data obtained indicate that the shock wave generated by the underwater electrical explosion of a spherical wire array retains its uniformity during the main part of its convergence.« less

Functional magnetic resonance imaging of divergent and convergent thinking in Big-C creativity.

PubMed

Japardi, Kevin; Bookheimer, Susan; Knudsen, Kendra; Ghahremani, Dara G; Bilder, Robert M

2018-02-15

The cognitive and physiological processes underlying creativity remain unclear, and very few studies to date have attempted to identify the behavioral and brain characteristics that distinguish exceptional ("Big-C") from everyday ("little-c") creativity. The Big-C Project examined functional brain responses during tasks demanding divergent and convergent thinking in 35 Big-C Visual Artists (VIS), 41 Big-C Scientists (SCI), and 31 individuals in a "smart comparison group" (SCG) matched to the Big-C groups on parental educational attainment and estimated IQ. Functional MRI (fMRI) scans included two activation paradigms widely used in prior creativity research, the Alternate Uses Task (AUT) and Remote Associates Task (RAT), to assess brain function during divergent and convergent thinking, respectively. Task performance did not differ between groups. Functional MRI activation in Big-C and SCG groups differed during the divergent thinking task. No differences in activation were seen during the convergent thinking task. Big-C groups had less activation than SCG in frontal pole, right frontal operculum, left middle frontal gyrus, and bilaterally in occipital cortex. SCI displayed lower frontal and parietal activation relative to the SCG when generating alternate uses in the AUT, while VIS displayed lower frontal activation than SCI and SCG when generating typical qualities (the control condition in the AUT). VIS showed more activation in right inferior frontal gyrus and left supramarginal gyrus relative to SCI. All groups displayed considerable overlapping activation during the RAT. The results confirm substantial overlap in functional activation across groups, but suggest that exceptionally creative individuals may depend less on task-positive networks during tasks that demand divergent thinking. Published by Elsevier Ltd.

Entropy generation in magnetohydrodynamic radiative flow due to rotating disk in presence of viscous dissipation and Joule heating

NASA Astrophysics Data System (ADS)

Hayat, Tasawar; Qayyum, Sumaira; Khan, Muhammad Ijaz; Alsaedi, Ahmed

2018-01-01

Simultaneous effects of viscous dissipation and Joule heating in flow by rotating disk of variable thickness are examined. Radiative flow saturating porous space is considered. Much attention is given to entropy generation outcome. Developed nonlinear ordinary differential systems are computed for the convergent series solutions. Specifically, the results of velocity, temperature, entropy generation, Bejan number, coefficient of skin friction, and local Nusselt number are discussed. Clearly the entropy generation rate depends on velocity and temperature distributions. Moreover the entropy generation rate is a decreasing function of Hartmann number, Eckert number, and Reynolds number, while they gave opposite behavior for Bejan numbers.

Indian Ocean and Indian summer monsoon: relationships without ENSO in ocean-atmosphere coupled simulations

NASA Astrophysics Data System (ADS)

Crétat, Julien; Terray, Pascal; Masson, Sébastien; Sooraj, K. P.; Roxy, Mathew Koll

2017-08-01

The relationship between the Indian Ocean and the Indian summer monsoon (ISM) and their respective influence over the Indo-Western North Pacific (WNP) region are examined in the absence of El Niño Southern Oscillation (ENSO) in two partially decoupled global experiments. ENSO is removed by nudging the tropical Pacific simulated sea surface temperature (SST) toward SST climatology from either observations or a fully coupled control run. The control reasonably captures the observed relationships between ENSO, ISM and the Indian Ocean Dipole (IOD). Despite weaker amplitude, IODs do exist in the absence of ENSO and are triggered by a boreal spring ocean-atmosphere coupled mode over the South-East Indian Ocean similar to that found in the presence of ENSO. These pure IODs significantly affect the tropical Indian Ocean throughout boreal summer, inducing a significant modulation of both the local Walker and Hadley cells. This meridional circulation is masked in the presence of ENSO. However, these pure IODs do not significantly influence the Indian subcontinent rainfall despite overestimated SST variability in the eastern equatorial Indian Ocean compared to observations. On the other hand, they promote a late summer cross-equatorial quadrupole rainfall pattern linking the tropical Indian Ocean with the WNP, inducing important zonal shifts of the Walker circulation despite the absence of ENSO. Surprisingly, the interannual ISM rainfall variability is barely modified and the Indian Ocean does not force the monsoon circulation when ENSO is removed. On the contrary, the monsoon circulation significantly forces the Arabian Sea and Bay of Bengal SSTs, while its connection with the western tropical Indian Ocean is clearly driven by ENSO in our numerical framework. Convection and diabatic heating associated with above-normal ISM induce a strong response over the WNP, even in the absence of ENSO, favoring moisture convergence over India.

Interannual variability of summertime outgoing longwave radiation over the Maritime Continent in relation to East Asian summer monsoon anomalies

NASA Astrophysics Data System (ADS)

Xu, Qi; Guan, Zhaoyong

2017-08-01

The Maritime Continent (MC) is under influences of both the tropical Pacific and the Indian Ocean. Anomalous convective activities over the MC have significant impacts on the East Asian summer monsoon (EASM) and climate in China. In the present study, the variation in convective activity over the MC in boreal summer and its relationship to EASM anomalies are investigated based on regression analysis of NCEP-NCAR reanalysis and CMAP [Climate Prediction Center (CPC) Merged Analysis of Precipitation] data, with a focus on the impacts of ENSO and the Indian Ocean Dipole (IOD). The most significant interannual variability of convective activity is found over 10°S-10°N, 95°-145°E, which can be roughly defined as the key area of the MC (hereafter, KMC). Outgoing longwave radiation anomaly (OLRA) exhibits 3- to 7-yr periodicities over the KMC, and around 70% of the OLRA variance can be explained by the ENSO signal. However, distinct convection and precipitation anomalies still exist over this region after the ENSO and IOD signals are removed. Abnormally low precipitation always corresponds to positive OLRA over the KMC when negative diabatic heating anomalies and anomalous cooling of the atmospheric column lead to abnormal descending motion over this region. Correspondingly, abnormal divergence occurs in the lower troposphere while convergence occurs in the upper troposphere, triggering an East Asia-Pacific/Pacific-Japan (EAP/PJ)-like anomalous wave train that propagates northeastward and leads to a significant positive precipitation anomaly from the Yangtze River valley in China to the islands of Japan. This EAP/PJ-like wave pattern becomes even clearer after the removal of the ENSO signal and the combined effects of ENSO and IOD, suggesting that convective anomalies over the KMC have an important impact on EASM anomalies. The above results provide important clues for the prediction of EASM anomalies and associated summer precipitation anomalies in China.

Revisiting the radiative vertical velocity paradigm in the TTL

NASA Astrophysics Data System (ADS)

Bolot, Maximilien; Moyer, Elisabeth

2015-04-01

We demonstrate that uplift rates in the TTL (tropical tropopause layer) may be commonly overestimated. The mass balance of any tracer in the TTL depends on the vertical speed of large-scale uplift and the rate of convective detrainment from overshoots. Generally, uplift velocity is retrieved from the conservation of energy, assuming that the only significant factor is radiative heating.1,2 The detrainment rate is then computed from the convergence of the uplift flux, with the assumption that detrainment dominates over entrainment in the TTL. We show that this commonly calculated 'radiative vertical velocity' and the associated rate of detrainment are necessarily flawed for either of two mutually exclusive reasons. If radiative heating is the sole diabatic term in the energy budget, then significant convective entrainment must occur at TTL levels. If detrainment dominates over entrainment, then the heat budget must include the cooling rate from the export of sensible heat deficit in overshooting convection. We illustrate the calculations using tropical values of radiative heating rates and large-scale divergence fluxes from ERA-Interim reanalysis. For undilute convection, the export of heat deficit in detrained overshoots would substantially offset radiative heating, lowering the resulting assumed vertical velocity at 16 km by a factor of three. The computed detrainment rate at this altitude also increases significantly, by a factor of five. Because these changes would alter interpretation of tracer profiles, it is important to include all terms in the heat budget in tracer studies. Conversely, tracer transport properties can be used to help constrain the impact of convection on the TTL heat budget.3 [1] Folkins, I. et al., J. Geophys. Res., 111, D23304, (2006). [2] Read, W. G. et al., Atmos. Chem. Phys., 8, 6051-6067, (2008). [3] Kuang, Z. and Bretherton, C. S., J. Atmos. Sci., 61, 2919-2927, (2004)

Fiber to the home: next generation network

NASA Astrophysics Data System (ADS)

Yang, Chengxin; Guo, Baoping

2006-07-01

Next generation networks capable of carrying converged telephone, television (TV), very high-speed internet, and very high-speed bi-directional data services (like video-on-demand (VOD), Game etc.) strategy for Fiber To The Home (FTTH) is presented. The potential market is analyzed. The barriers and some proper strategy are also discussed. Several technical problems like various powering methods, optical fiber cables, and different network architecture are discussed too.

Paths of convergence for agriculture, health, and wealth.

PubMed

Dubé, Laurette; Pingali, Prabhu; Webb, Patrick

2012-07-31

This special feature calls for forward thinking around paths of convergence for agriculture, health, and wealth. Such convergence aims for a richer integration of smallholder farmers into national and global agricultural and food systems, health systems, value chains, and markets. The articles identify analytical innovation, where disciplines intersect, and cross-sectoral action where single, linear, and siloed approaches have traditionally dominated. The issues addressed are framed by three main themes: (i) lessons related to agricultural and food market growth since the 1960s; (ii) experiences related to the integration of smallholder agriculture into national and global business agendas; and (iii) insights into convergence-building institutional design and policy, including a review of complexity science methods that can inform such processes. In this introductory article, we first discuss the perspectives generated for more impactful policy and action when these three themes converge. We then push thematic boundaries to elaborate a roadmap for a broader, solution-oriented, and transdisciplinary approach to science, policies, and actions. As the global urban population crosses the 50% mark, both smallholder and nonsmallholder agriculture are keys in forging rural-urban links, where both farm and nonfarm activities contribute to sustainable nutrition security. The roadmaps would harness the power of business to reduce hunger and poverty for millions of families, contribute to a better alignment between human biology and modern lifestyles, and stem the spread of noncommunicable chronic diseases.

Paths of convergence for agriculture, health, and wealth

PubMed Central

Dubé, Laurette; Pingali, Prabhu; Webb, Patrick

2012-01-01

This special feature calls for forward thinking around paths of convergence for agriculture, health, and wealth. Such convergence aims for a richer integration of smallholder farmers into national and global agricultural and food systems, health systems, value chains, and markets. The articles identify analytical innovation, where disciplines intersect, and cross-sectoral action where single, linear, and siloed approaches have traditionally dominated. The issues addressed are framed by three main themes: (i) lessons related to agricultural and food market growth since the 1960s; (ii) experiences related to the integration of smallholder agriculture into national and global business agendas; and (iii) insights into convergence-building institutional design and policy, including a review of complexity science methods that can inform such processes. In this introductory article, we first discuss the perspectives generated for more impactful policy and action when these three themes converge. We then push thematic boundaries to elaborate a roadmap for a broader, solution-oriented, and transdisciplinary approach to science, policies, and actions. As the global urban population crosses the 50% mark, both smallholder and nonsmallholder agriculture are keys in forging rural–urban links, where both farm and nonfarm activities contribute to sustainable nutrition security. The roadmaps would harness the power of business to reduce hunger and poverty for millions of families, contribute to a better alignment between human biology and modern lifestyles, and stem the spread of noncommunicable chronic diseases. PMID:22826252

Emission shaping in fluorescent proteins: role of electrostatics and π-stacking.

PubMed

Park, Jae Woo; Rhee, Young Min

2016-02-07

For many decades, simulating the excited state properties of complex systems has been an intriguing but daunting task due to its high computational cost. Here, we apply molecular dynamics based techniques with interpolated potential energy surfaces toward calculating fluorescence spectra of the green fluorescent protein (GFP) and its variants in a statistically meaningful manner. With the GFP, we show that the diverse electrostatic tuning can shape the emission features in many different ways. By computationally modulating the electrostatic interactions between the chromophore phenoxy oxygen and its nearby residues, we demonstrate that we indeed can shift the emission to the blue or to the red side in a predictable manner. We rationalize the shifting effects of individual residues in the GFP based on the responses of both the adiabatic and the diabatic electronic states of the chromophore. We next exhibit that the yellow emitting variant, the Thr203Tyr mutant, generates changes in the electrostatic interactions and an additional π-stacking interaction. These combined effects indeed induce a red shift to emit the fluorescence into the yellow region. With the series of demonstrations, we suggest that our approach can provide sound rationales and useful insights in understanding different responses of various fluorescent complexes, which may be helpful in designing new light emitting proteins and other related systems in future studies.

Optimizing Adiabaticity in a Trapped-Ion Quantum Simulator

NASA Astrophysics Data System (ADS)

Richerme, Phil; Senko, Crystal; Korenblit, Simcha; Smith, Jacob; Lee, Aaron; Monroe, Christopher

2013-05-01

Trapped-ion quantum simulators are a leading platform for the study of interacting spin systems, such as fully-connected Ising models with transverse and axial fields. Phonon-mediated spin-dependent optical dipole forces act globally on a linear chain of trapped Yb-171+ ions to generate the spin-spin couplings, with the form and range of such couplings controlled by laser frequencies and trap voltages. The spins are initially prepared along an effective transverse magnetic field, which is large compared to the Ising couplings and slowly ramped down during the quantum simulation. The system remains in the ground state throughout the evolution if the ramp is adiabatic, and the spin ordering is directly measured by state-dependent fluorescence imaging of the ions onto a camera. Two techniques can improve the identification of the ground state at the end of simulations that are unavoidably diabatic. First, we show an optimized ramp protocol that gives a maximal probability of measuring the true ground state given a finite ramp time. Second, we show that no spin ordering is more prevalent than the ground state(s), even for non-adiabatic ramps. This work is supported by grants from the U.S. Army Research Office with funding from the DARPA OLE program, IARPA, and the MURI program; and the NSF Physics Frontier Center at JQI.

Using a genetic algorithm to abbreviate the Psychopathic Personality Inventory-Revised (PPI-R).

PubMed

Eisenbarth, Hedwig; Lilienfeld, Scott O; Yarkoni, Tal

2015-03-01

Some self-report measures of personality and personality disorders, including the widely used Psychopathic Personality Inventory-Revised (PPI-R), are lengthy and time-intensive. In recent work, we introduced an automated genetic algorithm (GA)-based method for abbreviating psychometric measures. In Study 1, we used this approach to generate a short (40-item) version of the PPI-R using 3 large-N German student samples (total N = 1,590). The abbreviated measure displayed high convergent correlations with the original PPI-R, and outperformed an alternative measure constructed using a conventional approach. Study 2 tested the convergent and discriminant validity of this short version in a fourth student sample (N = 206) using sensation-seeking and sensitivity to reward and punishment scales, again demonstrating similar convergent and discriminant validity for the PPI-R-40 compared with the full version. In a fifth community sample of North American participants acquired using Amazon Mechanical Turk, the PPI-R-40 showed similarly high convergent correlations, demonstrating stability across language, culture, and data-collection method. Taken together, these studies suggest that the GA approach is a viable method for abbreviating measures of psychopathy, and perhaps personality measures in general. 2015 APA, all rights reserved

Error field optimization in DIII-D using extremum seeking control

DOE PAGES

Lanctot, M. J.; Olofsson, K. E. J.; Capella, M.; ...

2016-06-03

A closed-loop error field control algorithm is implemented in the Plasma Control System of the DIII-D tokamak and used to identify optimal control currents during a single plasma discharge. The algorithm, based on established extremum seeking control theory, exploits the link in tokamaks between maximizing the toroidal angular momentum and minimizing deleterious non-axisymmetric magnetic fields. Slowly-rotating n = 1 fields (the dither), generated by external coils, are used to perturb the angular momentum, monitored in real-time using a charge-exchange spectroscopy diagnostic. Simple signal processing of the rotation measurements extracts information about the rotation gradient with respect to the control coilmore » currents. This information is used to converge the control coil currents to a point that maximizes the toroidal angular momentum. The technique is well-suited for multi-coil, multi-harmonic error field optimizations in disruption sensitive devices as it does not require triggering locked tearing modes or plasma current disruptions. Control simulations highlight the importance of the initial search direction on the rate of the convergence, and identify future algorithm upgrades that may allow more rapid convergence that projects to convergence times in ITER on the order of tens of seconds.« less

Optimal convolution SOR acceleration of waveform relaxation with application to semiconductor device simulation

NASA Technical Reports Server (NTRS)

Reichelt, Mark

1993-01-01

In this paper we describe a novel generalized SOR (successive overrelaxation) algorithm for accelerating the convergence of the dynamic iteration method known as waveform relaxation. A new convolution SOR algorithm is presented, along with a theorem for determining the optimal convolution SOR parameter. Both analytic and experimental results are given to demonstrate that the convergence of the convolution SOR algorithm is substantially faster than that of the more obvious frequency-independent waveform SOR algorithm. Finally, to demonstrate the general applicability of this new method, it is used to solve the differential-algebraic system generated by spatial discretization of the time-dependent semiconductor device equations.

Self-stabilizing byzantine-fault-tolerant clock synchronization system and method

NASA Technical Reports Server (NTRS)

Malekpour, Mahyar R. (Inventor)

2012-01-01

Systems and methods for rapid Byzantine-fault-tolerant self-stabilizing clock synchronization are provided. The systems and methods are based on a protocol comprising a state machine and a set of monitors that execute once every local oscillator tick. The protocol is independent of specific application specific requirements. The faults are assumed to be arbitrary and/or malicious. All timing measures of variables are based on the node's local clock and thus no central clock or externally generated pulse is used. Instances of the protocol are shown to tolerate bursts of transient failures and deterministically converge with a linear convergence time with respect to the synchronization period as predicted.

Image restoration by minimizing zero norm of wavelet frame coefficients

NASA Astrophysics Data System (ADS)

Bao, Chenglong; Dong, Bin; Hou, Likun; Shen, Zuowei; Zhang, Xiaoqun; Zhang, Xue

2016-11-01

In this paper, we propose two algorithms, namely the extrapolated proximal iterative hard thresholding (EPIHT) algorithm and the EPIHT algorithm with line-search, for solving the {{\\ell }}0-norm regularized wavelet frame balanced approach for image restoration. Under the theoretical framework of Kurdyka-Łojasiewicz property, we show that the sequences generated by the two algorithms converge to a local minimizer with linear convergence rate. Moreover, extensive numerical experiments on sparse signal reconstruction and wavelet frame based image restoration problems including CT reconstruction, image deblur, demonstrate the improvement of {{\\ell }}0-norm based regularization models over some prevailing ones, as well as the computational efficiency of the proposed algorithms.

Peculiarity of convergence of shock wave generated by underwater electrical explosion of ring-shaped wire

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

Shafer, D.; Toker, G. R.; Gurovich, V. Tz.

2013-05-15

Nanosecond timescale underwater electrical wire explosions of ring-shaped Cu wires were investigated using a pulsed generator with a current amplitude up to 50 kA. It was shown that this type of wire explosion results in the generation of a toroidal shock wave (SW). Time- and space-resolved optical diagnostics were used to determine azimuthal uniformity of the shock wave front and its velocity. It was found that the shock wave preserves its circular front shape in the range of radii 50μm

Generation of cylindrically convergent shockwaves in water on the MACH facility

NASA Astrophysics Data System (ADS)

Bland, Simon; Krasik, Ya. E.; Yanuka, D.; Gardner, R.; MacDonald, J.; Virozub, A.; Efimov, S.; Gleizer, S.; Chaturvedi, N.

2017-06-01

We report on the first experiments utilizing MACH facility at Imperial College London to explode copper wire arrays in water, generating extremely symmetric, cylindrical convergent shockwaves. The experiments were carried out with 10mm diameter arrays consisting of 60 × 130 μm wires, and currents >500 kA were achieved despite the high inductance load. Laser backlit framing images and streak photography of the implosion showed a highly uniform, stable shockwave that travelled towards the axis at velocities up to 7.5 kms-1. For the first time, imaging of the shock front has been carried at radii < 0.5 mm, and there is strong evidence that even at radii < 0.1 mm the shock front remains stable, resulting in a convergence ratio of 50:1. 2D hydrodynamic simulations that match the experimentally obtained implosion trajectory suggest pressures of >1 Mbar are produced within 10 μm of the axis, with water densities 3 gcm-3 and temperatures of many 1000 s of Kelvin. The results represent a significant step in the application of the technique to drive different material samples, and calculations of scaling the technique to larger pulsed power facilities are presented. This work was supported by the Institute of Shock Physics, funded by AWE Aldermaston, and the NNSA under DOE Cooperative Agreement Nos. DE-F03-02NA00057 and DE-SC-0001063.

Non-adiabatic pumping in an oscillating-piston model

NASA Astrophysics Data System (ADS)

Chuchem, Maya; Dittrich, Thomas; Cohen, Doron

2012-05-01

We consider the prototypical "piston pump" operating on a ring, where a circulating current is induced by means of an AC driving. This can be regarded as a generalized Fermi-Ulam model, incorporating a finite-height moving wall (piston) and non-trivial topology (ring). The amount of particles transported per cycle is determined by a layered structure of phase space. Each layer is characterized by a different drift velocity. We discuss the differences compared with the adiabatic and Boltzmann pictures, and highlight the significance of the "diabatic" contribution that might lead to a counter-stirring effect.

Recent examples of mesoscale numerical forecasts of severe weather events along the east coast

NASA Technical Reports Server (NTRS)

Kocin, P. J.; Uccellini, L. W.; Zack, J. W.; Kaplan, M. L.

1984-01-01

Mesoscale numerical forecasts utilizing the Mesoscale Atmospheric Simulation System (MASS) are documented for two East Coast severe weather events. The two events are the thunderstorm and heavy snow bursts in the Washington, D.C. - Baltimore, MD region on 8 March 1984 and the devastating tornado outbreak across North and South Carolina on 28 March 1984. The forecasts are presented to demonstrate the ability of the model to simulate dynamical interactions and diabatic processes and to note some of the problems encountered when using mesoscale models for day-to-day forecasting.

Performance of Frozen Density Embedding for Modeling Hole Transfer Reactions.

PubMed

Ramos, Pablo; Papadakis, Markos; Pavanello, Michele

2015-06-18

We have carried out a thorough benchmark of the frozen density-embedding (FDE) method for calculating hole transfer couplings. We have considered 10 exchange-correlation functionals, 3 nonadditive kinetic energy functionals, and 3 basis sets. Overall, we conclude that with a 7% mean relative unsigned error, the PBE and PW91 functionals coupled with the PW91k nonadditive kinetic energy functional and a TZP basis set constitute the most stable and accurate levels of theory for hole transfer coupling calculations. The FDE-ET method is found to be an excellent tool for computing diabatic couplings for hole transfer reactions.

Momentum flux measurements: Techniques and needs, part 4.5A

NASA Technical Reports Server (NTRS)

Fritts, D. C.

1984-01-01

The vertical flux of horizontal momentum by internal gravity waves is now recognized to play a significant role in the large-scale circulation and thermal structure of the middle atmosphere. This is because a divergence of momentum flux due to wave dissipation results in an acceleration of the local mean flow towards the phase speed of the gravity wave. Such mean flow acceleration are required to offset the large zonal accelerations driven by Coriolis torques acting on the diabatic meridional circulation. Techniques and observations regarding the momentum flux distribution in the middle atmosphere are discussed.

Catalina Eddy as revealed by the historical downscaling of reanalysis

NASA Astrophysics Data System (ADS)

Kanamitsu, Masao; Yulaeva, Elena; Li, Haiqin; Hong, Song-You

2013-08-01

Climatological properties, dynamical and thermodynamical characteristics of the Catalina Eddy are examined from the 61 years NCEP/NCAR Reanalysis downscaled to hourly 10 km resolution. The eddy is identified as a mesoscale cyclonic circulation confined to the Southern California Bight. Pattern correlation of wind direction against the canonical Catalina Eddy is used to extract cases from the downscaled analysis. Validation against published cases and various observations confirmed that the downscaled analysis accurately reproduces Catalina Eddy events. A composite analysis of the initiation phase of the eddy indicates that no apparent large-scale cyclonic/anti-cyclonic large-scale forcing is associated with the eddy formation or decay. The source of the vorticity is located at the coast of the Santa Barbara Channel. It is generated by the convergence of the wind system crossing over the San Rafael Mountains and the large-scale northwesterly flow associated with the subtropical high. This vorticity is advected towards the southeast by the northwesterly flow, which contributes to the formation of the streak of positive vorticity. At 6 hours prior to the mature stage, there is an explosive generation of positive vorticity along the coast, coincident with the phase change of the sea breeze circulation (wind turning from onshore to offshore), resulting in the convergence all along the California coast. The generation of vorticity due to convergence along the coast together with the advection of vorticity from the north resulted in the formation of southerly flow along the coast, forming the Catalina Eddy. The importance of diurnal variation and the lack of large-scale forcing are new findings, which are in sharp contrast to prior studies. These differences are due to the inclusion of many short-lived eddy events detected in our study which have not been included in other studies.

Welfare Impact of Virtual Trading on Wholesale Electricity Markets

NASA Astrophysics Data System (ADS)

Giraldo, Juan S.

Virtual bidding has become a standard feature of multi-settlement wholesale electricity markets in the United States. Virtual bids are financial instruments that allow market participants to take financial positions in the Day-Ahead (DA) market that are automatically reversed/closed in the Real-Time (RT) market. Most U.S. wholesale electricity markets only have two types of virtual bids: a decrement bid (DEC), which is virtual load, and an increment offer (INC), which is virtual generation. In theory, financial participants create benefits by seeking out profitable bidding opportunities through arbitrage or speculation. Benefits have been argued to take the form of increased competition, price convergence, increased market liquidity, and a more efficient dispatch of generation resources. Studies have found that price convergence between the DA and RT markets improved following the introduction of virtual bidding into wholesale electricity markets. The improvement in price convergence was taken as evidence that market efficiency had increased and many of the theoretical benefits realized. Persistent price differences between the DA and RT markets have led to calls to further expand virtual bidding as a means to address remaining market inefficiencies. However, the argument that price convergence is beneficial is extrapolated from the study of commodity and financial markets and the role of futures for increasing market efficiency in that context. This viewpoint largely ignores details that differentiate wholesale electricity markets from other commodity markets. This dissertation advances the understanding of virtual bidding by evaluating the impact of virtual bidding based on the standard definition of economic efficiency which is social welfare. In addition, an examination of the impacts of another type of virtual bid, up-to-congestion (UTC) transactions is presented. This virtual product significantly increased virtual bidding activity in the PJM interconnection market since it became available to be used by financial traders in September 2010. Stylized models are used to determine the optimal bidding strategy for the different virtual bids under different scenarios. The welfare analysis shows that the main impact of virtual bidding is surplus reallocation and that the impact on market efficiency is small by comparison. The market structure is such that it is more likely to see surplus transfers from consumers to producers. The results also show that outcomes with greater price convergence as a result of virtual bidding activity were not necessarily more efficient, nor do they always correct surplus distribution distortions that result from bias in the DA expectation of RT load. Compared to INCs and DECs, the UTC analysis showed that UTCs do not have the same self-corrective incentives towards price convergence and are less likely to lead to nodal price convergence or correct for surplus distribution distortions caused by uncertainty and bias in the DA expectation of RT load. Additionally, the analysis showed that UTCs allow financial traders to engage in low risk high volume trading strategies that, while profitable, may have little to no impact on price convergence or market efficiency.

Short-Term Frequency Response of a DFIG-Based Wind Turbine Generator for Rapid Frequency Stabilization

DOE PAGES

Yang, Dejian; Kang, Moses; Muljadi, Eduard; ...

2017-11-14

This paper proposes a short-term frequency-response scheme of a doubly-fed induction generator (DFIG)-based wind turbine generator (WTG) for improving rotor speed recovery and frequency nadir. In the energy-releasing period, to improve the frequency nadir and rotor speed convergence by releasing a large amount of kinetic energy stored in the rotating masses in a DFIG-based WTG, the power reference is increased up to the torque limit referred to the power and reduces along with it for a predefined period which is determined based on the occurrence time of the frequency nadir in a power grid. Then, the reference decreases so thatmore » the rotor speed is forced to be converged to the preset value in the stable operating region of the rotor speed. In the energy-absorbing period, to quickly recover the rotor speed, the reference smoothly decreases with the rotor speed and time during a predefined period until it intersects with the maximum power point tracking curve. The simulation results demonstrate that the proposed scheme successfully achieves rapid frequency stabilization with the improved frequency nadir under various wind conditions based on the IEEE 14-bus system.« less

Short-Term Frequency Response of a DFIG-Based Wind Turbine Generator for Rapid Frequency Stabilization

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

Yang, Dejian; Kang, Moses; Muljadi, Eduard

This paper proposes a short-term frequency-response scheme of a doubly-fed induction generator (DFIG)-based wind turbine generator (WTG) for improving rotor speed recovery and frequency nadir. In the energy-releasing period, to improve the frequency nadir and rotor speed convergence by releasing a large amount of kinetic energy stored in the rotating masses in a DFIG-based WTG, the power reference is increased up to the torque limit referred to the power and reduces along with it for a predefined period which is determined based on the occurrence time of the frequency nadir in a power grid. Then, the reference decreases so thatmore » the rotor speed is forced to be converged to the preset value in the stable operating region of the rotor speed. In the energy-absorbing period, to quickly recover the rotor speed, the reference smoothly decreases with the rotor speed and time during a predefined period until it intersects with the maximum power point tracking curve. The simulation results demonstrate that the proposed scheme successfully achieves rapid frequency stabilization with the improved frequency nadir under various wind conditions based on the IEEE 14-bus system.« less

Characterization of an inductively coupled plasma source with convergent nozzle

NASA Astrophysics Data System (ADS)

Dropmann, Michael; Clements, Kathryn; Edgren, Josh; Laufer, Rene; Herdrich, Georg; Matthews, Lorin; Hyde, Truell

2015-11-01

The inductively heated plasma generator (IPG6-B) located in the CASPER labs at Baylor University has recently been characterized for both air, nitrogen and helium. A primary area of research within the intended scope of the instrument is the analysis of material degradation under high heat fluxes such as those imposed by a plasma during atmospheric entry of a spacecraft and at the divertor within various fusion experiment. In order to achieve higher flow velocities and respectively higher heat fluxes, a new exit flange has been designed to allow the installation of nozzles with varying geometries at the exit of the plasma generator. This paper will discuss characterization of the plasma generator for a convergent nozzle accelerating the plasma jet to supersonic velocity. The diagnostics employed include a cavity calorimeter to measure the total plasma power, a Pitot probe to measure stagnation pressure and a heat flux probe to measure the local heat flux. Radial profiles of stagnation pressure and heat flux allowing the determination of the local plasma enthalpy in the plasma jet will be presented. Support from the NSF and the DOE (award numbers PHY-1262031 and PHY-1414523) is gratefully acknowledged.

An Investigation of Cavity Vortex Generators in Supersonic Flow

NASA Technical Reports Server (NTRS)

Hazlewood, Richard

1996-01-01

The purpose of this report is to document the results of experiments performed at the University of Kansas and at the NASA Langley Research Center (LaRC) into the use of shaped cavities to generate vortices in supersonic flow, as well as the progress made in simulating the observed flow using the PAB3D flow solver. The investigation was performed on 18 different cavity configurations installed in a convergent-divergent nozzle at the Jet Exit Facility at the LaRC. Pressure sensitive paint, static-pressure ports, focusing Schliern, and water tunnel flow visualization techniques were used to study the nature of the flow created by these cavities. The results of these investigations revealed that a shaped cavity can generate a pair of counter-rotating streamwise vortices in supersonic flow by creating weak, compression Mach waves and weak shocks. The PAB3D computer program, developed at the LaRC, was used to attempt to reproduce the experimental results. Unfortunately, due to problems with matching the grid blocks, no converged results were obtained. However, intermediate results, as well as a complete definition of the grid matching problems and suggested courses of actions are presented.

Nanoinformatics: an emerging area of information technology at the intersection of bioinformatics, computational chemistry and nanobiotechnology.

PubMed

González-Nilo, Fernando; Pérez-Acle, Tomás; Guínez-Molinos, Sergio; Geraldo, Daniela A; Sandoval, Claudia; Yévenes, Alejandro; Santos, Leonardo S; Laurie, V Felipe; Mendoza, Hegaly; Cachau, Raúl E

2011-01-01

After the progress made during the genomics era, bioinformatics was tasked with supporting the flow of information generated by nanobiotechnology efforts. This challenge requires adapting classical bioinformatic and computational chemistry tools to store, standardize, analyze, and visualize nanobiotechnological information. Thus, old and new bioinformatic and computational chemistry tools have been merged into a new sub-discipline: nanoinformatics. This review takes a second look at the development of this new and exciting area as seen from the perspective of the evolution of nanobiotechnology applied to the life sciences. The knowledge obtained at the nano-scale level implies answers to new questions and the development of new concepts in different fields. The rapid convergence of technologies around nanobiotechnologies has spun off collaborative networks and web platforms created for sharing and discussing the knowledge generated in nanobiotechnology. The implementation of new database schemes suitable for storage, processing and integrating physical, chemical, and biological properties of nanoparticles will be a key element in achieving the promises in this convergent field. In this work, we will review some applications of nanobiotechnology to life sciences in generating new requirements for diverse scientific fields, such as bioinformatics and computational chemistry.

School Discipline Disparity: Converging Efforts for Better Student Outcomes

ERIC Educational Resources Information Center

Okilwa, Nathern S.; Robert, Catherine

2017-01-01

School policies and practices have historically lent themselves to disproportionate suspension and expulsion rates based on students' race, gender, and disability. The disparity between racial minorities, particularly Black males, and their White peers has generated concern from various stakeholders. Using Kingdon's ("Agendas, alternatives,…

Complex supramolecular interfacial tessellation through convergent multi-step reaction of a dissymmetric simple organic precursor

NASA Astrophysics Data System (ADS)

Zhang, Yi-Qi; Paszkiewicz, Mateusz; Du, Ping; Zhang, Liding; Lin, Tao; Chen, Zhi; Klyatskaya, Svetlana; Ruben, Mario; Seitsonen, Ari P.; Barth, Johannes V.; Klappenberger, Florian

2018-03-01

Interfacial supramolecular self-assembly represents a powerful tool for constructing regular and quasicrystalline materials. In particular, complex two-dimensional molecular tessellations, such as semi-regular Archimedean tilings with regular polygons, promise unique properties related to their nontrivial structures. However, their formation is challenging, because current methods are largely limited to the direct assembly of precursors, that is, where structure formation relies on molecular interactions without using chemical transformations. Here, we have chosen ethynyl-iodophenanthrene (which features dissymmetry in both geometry and reactivity) as a single starting precursor to generate the rare semi-regular (3.4.6.4) Archimedean tiling with long-range order on an atomically flat substrate through a multi-step reaction. Intriguingly, the individual chemical transformations converge to form a symmetric alkynyl-Ag-alkynyl complex as the new tecton in high yields. Using a combination of microscopy and X-ray spectroscopy tools, as well as computational modelling, we show that in situ generated catalytic Ag complexes mediate the tecton conversion.

Disorder in convergent floral nanostructures enhances signalling to bees

NASA Astrophysics Data System (ADS)

Moyroud, Edwige; Wenzel, Tobias; Middleton, Rox; Rudall, Paula J.; Banks, Hannah; Reed, Alison; Mellers, Greg; Killoran, Patrick; Westwood, M. Murphy; Steiner, Ullrich; Vignolini, Silvia; Glover, Beverley J.

2017-10-01

Diverse forms of nanoscale architecture generate structural colour and perform signalling functions within and between species. Structural colour is the result of the interference of light from approximately regular periodic structures; some structural disorder is, however, inevitable in biological organisms. Is this disorder functional and subject to evolutionary selection, or is it simply an unavoidable outcome of biological developmental processes? Here we show that disordered nanostructures enable flowers to produce visual signals that are salient to bees. These disordered nanostructures (identified in most major lineages of angiosperms) have distinct anatomies but convergent optical properties; they all produce angle-dependent scattered light, predominantly at short wavelengths (ultraviolet and blue). We manufactured artificial flowers with nanoscale structures that possessed tailored levels of disorder in order to investigate how foraging bumblebees respond to this optical effect. We conclude that floral nanostructures have evolved, on multiple independent occasions, an effective degree of relative spatial disorder that generates a photonic signature that is highly salient to insect pollinators.

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

James, K.H.

A prolific hydrocarbon province extends across the northern margin of South America from Colombia to east of Trinidad. Two key components are a world-class source rock, formed on a regional Late Cretaceous passive margin, and a complex tectonic setting in which a variety of structural and stratigraphic traps, reservoirs, seals and hydrocarbon kitchens have evolved through time. Convergence between the Farallon and Caribbean plates with South America culminated in the late Cretaceous-early Palaeogene with emplacement of Colombia`s Central Cordillera in the west and a nappe-foreland basin system in the north. Regional hydrocarbon generation probably occurred below associated basins. Subsequent obliquemore » convergence between the Caribbean and South America, partitioned into strike-slip and compressional strain, generated an eastward migrating and ongoing uplift-foredeep (kitchen) system from central Venezuela to Trinidad. Similarly, oblique interaction of western Colombia with the Nazca Plate caused segmentation of the earlier orogen, northward extrusion of elements such as the Maracaibo Block, and eastward migration of uplift progressively dividing earlier kitchens into localized foredeeps.« less

An analysis of the convergence of Newton iterations for solving elliptic Kepler's equation

NASA Astrophysics Data System (ADS)

Elipe, A.; Montijano, J. I.; Rández, L.; Calvo, M.

2017-12-01

In this note a study of the convergence properties of some starters E_0 = E_0(e,M) in the eccentricity-mean anomaly variables for solving the elliptic Kepler's equation (KE) by Newton's method is presented. By using a Wang Xinghua's theorem (Xinghua in Math Comput 68(225):169-186, 1999) on best possible error bounds in the solution of nonlinear equations by Newton's method, we obtain for each starter E_0(e,M) a set of values (e,M) \\in [0, 1) × [0, π ] that lead to the q-convergence in the sense that Newton's sequence (E_n)_{n ≥ 0} generated from E_0 = E_0(e,M) is well defined, converges to the exact solution E^* = E^*(e,M) of KE and further \\vert E_n - E^* \\vert ≤ q^{2^n -1} \\vert E_0 - E^* \\vert holds for all n ≥ 0. This study completes in some sense the results derived by Avendaño et al. (Celest Mech Dyn Astron 119:27-44, 2014) by using Smale's α -test with q=1/2. Also since in KE the convergence rate of Newton's method tends to zero as e → 0, we show that the error estimates given in the Wang Xinghua's theorem for KE can also be used to determine sets of q-convergence with q = e^k \\widetilde{q} for all e \\in [0,1) and a fixed \\widetilde{q} ≤ 1. Some remarks on the use of this theorem to derive a priori estimates of the error \\vert E_n - E^* \\vert after n Kepler's iterations are given. Finally, a posteriori bounds of this error that can be used to a dynamical estimation of the error are also obtained.

A multi-gene phylogeny of Cephalopoda supports convergent morphological evolution in association with multiple habitat shifts in the marine environment

PubMed Central

2012-01-01

Background The marine environment is comprised of numerous divergent organisms living under similar selective pressures, often resulting in the evolution of convergent structures such as the fusiform body shape of pelagic squids, fishes, and some marine mammals. However, little is known about the frequency of, and circumstances leading to, convergent evolution in the open ocean. Here, we present a comparative study of the molluscan class Cephalopoda, a marine group known to occupy habitats from the intertidal to the deep sea. Several lineages bear features that may coincide with a benthic or pelagic existence, making this a valuable group for testing hypotheses of correlated evolution. To test for convergence and correlation, we generate the most taxonomically comprehensive multi-gene phylogeny of cephalopods to date. We then create a character matrix of habitat type and morphological characters, which we use to infer ancestral character states and test for correlation between habitat and morphology. Results Our study utilizes a taxonomically well-sampled phylogeny to show convergent evolution in all six morphological characters we analyzed. Three of these characters also correlate with habitat. The presence of an autogenic photophore (those relying upon autonomous enzymatic light reactions) is correlated with a pelagic habitat, while the cornea and accessory nidamental gland correlate with a benthic lifestyle. Here, we present the first statistical tests for correlation between convergent traits and habitat in cephalopods to better understand the evolutionary history of characters that are adaptive in benthic or pelagic environments, respectively. Discussion Our study supports the hypothesis that habitat has influenced convergent evolution in the marine environment: benthic organisms tend to exhibit similar characteristics that confer protection from invasion by other benthic taxa, while pelagic organisms possess features that facilitate crypsis and communication in an environment lacking physical refuges. Features that have originated multiple times in distantly related lineages are likely adaptive for the organisms inhabiting a particular environment: studying the frequency and evolutionary history of such convergent characters can increase understanding of the underlying forces driving ecological and evolutionary transitions in the marine environment. PMID:22839506

Convergent evolution of mechanically optimal locomotion in aquatic invertebrates and vertebrates.

PubMed

Bale, Rahul; Neveln, Izaak D; Bhalla, Amneet Pal Singh; MacIver, Malcolm A; Patankar, Neelesh A

2015-04-01

Examples of animals evolving similar traits despite the absence of that trait in the last common ancestor, such as the wing and camera-type lens eye in vertebrates and invertebrates, are called cases of convergent evolution. Instances of convergent evolution of locomotory patterns that quantitatively agree with the mechanically optimal solution are very rare. Here, we show that, with respect to a very diverse group of aquatic animals, a mechanically optimal method of swimming with elongated fins has evolved independently at least eight times in both vertebrate and invertebrate swimmers across three different phyla. Specifically, if we take the length of an undulation along an animal's fin during swimming and divide it by the mean amplitude of undulations along the fin length, the result is consistently around twenty. We call this value the optimal specific wavelength (OSW). We show that the OSW maximizes the force generated by the body, which also maximizes swimming speed. We hypothesize a mechanical basis for this optimality and suggest reasons for its repeated emergence through evolution.

Molar tooth carbonates and benthic methane fluxes in Proterozoic oceans.

PubMed

Shen, Bing; Dong, Lin; Xiao, Shuhai; Lang, Xianguo; Huang, Kangjun; Peng, Yongbo; Zhou, Chuanming; Ke, Shan; Liu, Pengju

2016-01-07

Molar tooth structures are ptygmatically folded and microspar-filled structures common in early- and mid-Proterozoic (∼2,500-750 million years ago, Ma) subtidal successions, but extremely rare in rocks <750 Ma. Here, on the basis of Mg and S isotopes, we show that molar tooth structures may have formed within sediments where microbial sulphate reduction and methanogenesis converged. The convergence was driven by the abundant production of methyl sulphides (dimethyl sulphide and methanethiol) in euxinic or H2S-rich seawaters that were widespread in Proterozoic continental margins. In this convergence zone, methyl sulphides served as a non-competitive substrate supporting methane generation and methanethiol inhibited anaerobic oxidation of methane, resulting in the buildup of CH4, formation of degassing cracks in sediments and an increase in the benthic methane flux from sediments. Precipitation of crack-filling microspar was driven by methanogenesis-related alkalinity accumulation. Deep ocean ventilation and oxygenation around 750 Ma brought molar tooth structures to an end.

Convergent targeting of a common host protein-network by pathogen effectors from three kingdoms of life

PubMed Central

Weßling, Ralf; Epple, Petra; Altmann, Stefan; He, Yijian; Yang, Li; Henz, Stefan R.; McDonald, Nathan; Wiley, Kristin; Bader, Kai Christian; Gläßer, Christine; Mukhtar, M. Shahid; Haigis, Sabine; Ghamsari, Lila; Stephens, Amber E.; Ecker, Joseph R.; Vidal, Marc; Jones, Jonathan D. G.; Mayer, Klaus F. X.; van Themaat, Emiel Ver Loren; Weigel, Detlef; Schulze-Lefert, Paul; Dangl, Jeffery L.; Panstruga, Ralph; Braun, Pascal

2014-01-01

SUMMARY While conceptual principles governing plant immunity are becoming clear, its systems-level organization and the evolutionary dynamic of the host-pathogen interface are still obscure. We generated a systematic protein-protein interaction network of virulence effectors from the ascomycete pathogen Golovinomyces orontii and Arabidopsis thaliana host proteins. We combined this dataset with corresponding data for the eubacterial pathogen Pseudomonas syringae and the oomycete pathogen Hyaloperonospora arabidopsidis. The resulting network identifies host proteins onto which intraspecies and interspecies pathogen effectors converge. Phenotyping of 124 Arabidopsis effector-interactor mutants revealed a correlation between intra- and interspecies convergence and several altered immune response phenotypes. The effectors and most heavily targeted host protein co-localized in sub-nuclear foci. Products of adaptively selected Arabidopsis genes are enriched for interactions with effector targets. Our data suggest the existence of a molecular host-pathogen interface that is conserved across Arabidopsis accessions, while evolutionary adaptation occurs in the immediate network neighborhood of effector targets. PMID:25211078

Computation of the anharmonic orbits in two piecewise monotonic maps with a single discontinuity

NASA Astrophysics Data System (ADS)

Li, Yurong; Du, Zhengdong

2017-02-01

In this paper, the bifurcation values for two typical piecewise monotonic maps with a single discontinuity are computed. The variation of the parameter of those maps leads to a sequence of border-collision and period-doubling bifurcations, generating a sequence of anharmonic orbits on the boundary of chaos. The border-collision and period-doubling bifurcation values are computed by the word-lifting technique and the Maple fsolve function or the Newton-Raphson method, respectively. The scaling factors which measure the convergent rates of the bifurcation values and the width of the stable periodic windows, respectively, are investigated. We found that these scaling factors depend on the parameters of the maps, implying that they are not universal. Moreover, if one side of the maps is linear, our numerical results suggest that those quantities converge increasingly. In particular, for the linear-quadratic case, they converge to one of the Feigenbaum constants δ _F= 4.66920160\\cdots.

Neutron Generation by Laser-Driven Spherically Convergent Plasma Fusion.

PubMed

Ren, G; Yan, J; Liu, J; Lan, K; Chen, Y H; Huo, W Y; Fan, Z; Zhang, X; Zheng, J; Chen, Z; Jiang, W; Chen, L; Tang, Q; Yuan, Z; Wang, F; Jiang, S; Ding, Y; Zhang, W; He, X T

2017-04-21

We investigate a new laser-driven spherically convergent plasma fusion scheme (SCPF) that can produce thermonuclear neutrons stably and efficiently. In the SCPF scheme, laser beams of nanosecond pulse duration and 10^{14}-10^{15}  W/cm^{2} intensity uniformly irradiate the fuel layer lined inside a spherical hohlraum. The fuel layer is ablated and heated to expand inwards. Eventually, the hot fuel plasmas converge, collide, merge, and stagnate at the central region, converting most of their kinetic energy to internal energy, forming a thermonuclear fusion fireball. With the assumptions of steady ablation and adiabatic expansion, we theoretically predict the neutron yield Y_{n} to be related to the laser energy E_{L}, the hohlraum radius R_{h}, and the pulse duration τ through a scaling law of Y_{n}∝(E_{L}/R_{h}^{1.2}τ^{0.2})^{2.5}. We have done experiments at the ShengGuangIII-prototype facility to demonstrate the principle of the SCPF scheme. Some important implications are discussed.

Numerical Conformal Mapping Using Cross-Ratios and Delaunay Triangulation

NASA Technical Reports Server (NTRS)

Driscoll, Tobin A.; Vavasis, Stephen A.

1996-01-01

We propose a new algorithm for computing the Riemann mapping of the unit disk to a polygon, also known as the Schwarz-Christoffel transformation. The new algorithm, CRDT, is based on cross-ratios of the prevertices, and also on cross-ratios of quadrilaterals in a Delaunay triangulation of the polygon. The CRDT algorithm produces an accurate representation of the Riemann mapping even in the presence of arbitrary long, thin regions in the polygon, unlike any previous conformal mapping algorithm. We believe that CRDT can never fail to converge to the correct Riemann mapping, but the correctness and convergence proof depend on conjectures that we have so far not been able to prove. We demonstrate convergence with computational experiments. The Riemann mapping has applications to problems in two-dimensional potential theory and to finite-difference mesh generation. We use CRDT to produce a mapping and solve a boundary value problem on long, thin regions for which no other algorithm can solve these problems.

Neutron Generation by Laser-Driven Spherically Convergent Plasma Fusion

NASA Astrophysics Data System (ADS)

Ren, G.; Yan, J.; Liu, J.; Lan, K.; Chen, Y. H.; Huo, W. Y.; Fan, Z.; Zhang, X.; Zheng, J.; Chen, Z.; Jiang, W.; Chen, L.; Tang, Q.; Yuan, Z.; Wang, F.; Jiang, S.; Ding, Y.; Zhang, W.; He, X. T.

2017-04-01

We investigate a new laser-driven spherically convergent plasma fusion scheme (SCPF) that can produce thermonuclear neutrons stably and efficiently. In the SCPF scheme, laser beams of nanosecond pulse duration and 1 014- 1 015 W /cm2 intensity uniformly irradiate the fuel layer lined inside a spherical hohlraum. The fuel layer is ablated and heated to expand inwards. Eventually, the hot fuel plasmas converge, collide, merge, and stagnate at the central region, converting most of their kinetic energy to internal energy, forming a thermonuclear fusion fireball. With the assumptions of steady ablation and adiabatic expansion, we theoretically predict the neutron yield Yn to be related to the laser energy EL, the hohlraum radius Rh, and the pulse duration τ through a scaling law of Yn∝(EL/Rh1.2τ0.2 )2.5. We have done experiments at the ShengGuangIII-prototype facility to demonstrate the principle of the SCPF scheme. Some important implications are discussed.

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

DOEpatents

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

2004-06-01

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

Molar tooth carbonates and benthic methane fluxes in Proterozoic oceans

PubMed Central

Shen, Bing; Dong, Lin; Xiao, Shuhai; Lang, Xianguo; Huang, Kangjun; Peng, Yongbo; Zhou, Chuanming; Ke, Shan; Liu, Pengju

2016-01-01

Molar tooth structures are ptygmatically folded and microspar-filled structures common in early- and mid-Proterozoic (∼2,500–750 million years ago, Ma) subtidal successions, but extremely rare in rocks <750 Ma. Here, on the basis of Mg and S isotopes, we show that molar tooth structures may have formed within sediments where microbial sulphate reduction and methanogenesis converged. The convergence was driven by the abundant production of methyl sulphides (dimethyl sulphide and methanethiol) in euxinic or H2S-rich seawaters that were widespread in Proterozoic continental margins. In this convergence zone, methyl sulphides served as a non-competitive substrate supporting methane generation and methanethiol inhibited anaerobic oxidation of methane, resulting in the buildup of CH4, formation of degassing cracks in sediments and an increase in the benthic methane flux from sediments. Precipitation of crack-filling microspar was driven by methanogenesis-related alkalinity accumulation. Deep ocean ventilation and oxygenation around 750 Ma brought molar tooth structures to an end. PMID:26739600

Report of the 1988 2-D Intercomparison Workshop, chapter 3

NASA Technical Reports Server (NTRS)

Jackman, Charles H.; Brasseur, Guy; Soloman, Susan; Guthrie, Paul D.; Garcia, Rolando; Yung, Yuk L.; Gray, Lesley J.; Tung, K. K.; Ko, Malcolm K. W.; Isaken, Ivar

1989-01-01

Several factors contribute to the errors encountered. With the exception of the line-by-line model, all of the models employ simplifying assumptions that place fundamental limits on their accuracy and range of validity. For example, all 2-D modeling groups use the diffusivity factor approximation. This approximation produces little error in tropospheric H2O and CO2 cooling rates, but can produce significant errors in CO2 and O3 cooling rates at the stratopause. All models suffer from fundamental uncertainties in shapes and strengths of spectral lines. Thermal flux algorithms being used in 2-D tracer tranport models produce cooling rates that differ by as much as 40 percent for the same input model atmosphere. Disagreements of this magnitude are important since the thermal cooling rates must be subtracted from the almost-equal solar heating rates to derive the net radiative heating rates and the 2-D model diabatic circulation. For much of the annual cycle, the net radiative heating rates are comparable in magnitude to the cooling rate differences described. Many of the models underestimate the cooling rates in the middle and lower stratosphere. The consequences of these errors for the net heating rates and the diabatic circulation will depend on their meridional structure, which was not tested here. Other models underestimate the cooling near 1 mbar. Suchs errors pose potential problems for future interactive ozone assessment studies, since they could produce artificially-high temperatures and increased O3 destruction at these levels. These concerns suggest that a great deal of work is needed to improve the performance of thermal cooling rate algorithms used in the 2-D tracer transport models.

The Precipitation Response Over the Continental United States to Cold Tropical Pacific Sea Surface Temperatures

NASA Technical Reports Server (NTRS)

Wang, Hailan; Schubert, Siegfried D.

2013-01-01

The dominant pattern of annual mean SST variability in the Pacific (in its cold phase) produces pronounced precipitation deficits over the continental United States (U.S.) throughout the annual cycle. This study investigates the physical and dynamical processes through which the cold Pacific pattern affects the U.S. precipitation, particularly the causes for the peak dry impacts in fall, as well as the nature of the differences between the summer and fall responses. Results, based on observations and reanalyses, show that the peak precipitation deficit over the U.S. during fall is primarily due to reduced atmospheric moisture transport from the Gulf of Mexico into the central and eastern U.S., and secondarily due to a reduction in local evaporation from land-atmosphere feedback. The former is associated with a strong and systematic low-level northeasterly flow anomaly over the southeastern U.S. that counteracts the northwest branch of the climatological flow associated with the north Atlantic subtropical high. The above northeasterly anomaly is maintained by both diabatic heating anomalies in the nearby Intra-American Seas and diabatic cooling anomalies in the tropical Pacific. In contrast, the modest summertime precipitation deficit over the U.S. is mainly the result of local land-atmosphere feedback; the rather weak and disorganized atmospheric circulation anomalies over and to the south of the U.S. make little contribution. An evaluation of NSIPP-1 AGCM simulations shows it to be deficient in simulating the warm season tropical convection responses over the Intra-American Seas to the cold Pacific pattern and thereby the precipitation responses over the U.S., a problem that appears to be common to many AGCMs.

On the elimination of the electronic structure bottleneck in on the fly nonadiabatic dynamics for small to moderate sized (10-15 atom) molecules using fit diabatic representations based solely on ab initio electronic structure data: The photodissociation of phenol

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

Zhu, Xiaolei, E-mail: virtualzx@gmail.com; Yarkony, David R., E-mail: yarkony@jhu.edu

2016-01-14

In this work, we demonstrate that for moderate sized systems, here a system with 13 atoms, global coupled potential energy surfaces defined for several electronic states over a wide energy range and for distinct regions of nuclear coordinate space characterized by distinct electron configurations, can be constructed with precise energetics and an excellent description of non-adiabatic interactions in all regions. This is accomplished using a recently reported algorithm for constructing quasi-diabatic representations, H{sup d}, of adiabatic electronic states coupled by conical intersections. In this work, the algorithm is used to construct an H{sup d} to describe the photodissociation of phenolmore » from its first and second excited electronic states. The representation treats all 33 internal degrees of freedom in an even handed manner. The ab initio adiabatic electronic structure data used to construct the fit are obtained exclusively from multireference configuration interaction with single and double excitation wave functions comprised of 88 × 10{sup 6} configuration state functions, at geometries determined by quasi-classical trajectories. Since the algorithm uses energy gradients and derivative couplings in addition to electronic energies to construct H{sup d}, data at only 7379 nuclear configurations are required to construct a representation, which describes all nuclear configurations involved in H atom photodissociation to produce the phenoxyl radical in its ground or first excited electronic state, with a mean unsigned energy error of 202.9 cm{sup −1} for electronic energies <60 000 cm{sup −1}.« less

Energetics, structure and photodissociation dynamics of the cluster Arter dot N sup + sub 2

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

Kim, H.; Bowers, M.T.

A mass selected ion beam of ArN{sup +}{sub 2} clusters is brought to a spatial focus and crossed with the polarized output of an argon ion laser. Photofragment ions are mass and energy analyzed using an electrostatic analyzer and detected using single ion counting methods. Photoproducts observed over the photon energy range of 2.1 to 3.5 eV are Ar{sup +}/N{sub 2} and N{sup +}{sub 2}/Ar with the former favored by about a factor of 3. Analysis of the data indicate the upper state is purely repulsive leading to strongly translationally and vibrationally excited products. The absolute cross section has anmore » onset at about 600 nm and smoothly increases to 357 nm. In order to reasonably interpret the data it is suggested the higher energy Ar{sup +}({sup 2}{ital P}{sub 3/2})/N{sub 2} asymptote diabatically correlates to the ground state of ArN{sup +}{sub 2} and the lower energy N{sup +}{sub 2}({ital X} {sup 2}{Sigma})/Ar asymptote diabatically correlates to the repulsive state accessed by the photon. Detailed dynamics in the region where the curves cross are responsible for the observed product distribution. Application of an impulsive model indicates the ground state of ArN{sup +}{sub 2} is linear. Finally, equilibrium measurements of the reaction (N{sub 2}){sup +}{sub 2}+Ar{leftrightarrow}ArN{sup +}{sub 2}+N{sub 2} indicate {Delta}{ital H}{sup 0}{sub 0}={minus}1.0{plus minus}0.3 kcal/mol and {Delta}{ital S}{sup 0}=1.5{plus minus}0.5 cal k{sup {minus}1} mol{sup {minus}1} in agreement with the result of Teng and Conway which had been disputed in the literature.« less

Three-Dimensional Ageostrophic Motion and Water Mass Subduction in the Southern Ocean

NASA Astrophysics Data System (ADS)

Buongiorno Nardelli, B.; Mulet, S.; Iudicone, D.

2018-02-01

Vertical velocities at the ocean mesoscale are several orders of magnitude smaller than corresponding horizontal flows, making their direct monitoring a still unsolved challenge. Vertical motion is generally retrieved indirectly by applying diagnostic equations to observation-based fields. The most common approach relies on the solution of an adiabatic version of the Omega equation, neglecting the ageostrophic secondary circulation driven by frictional effects and turbulent mixing in the boundary layers. Here we apply a diabatic semigeostrophic diagnostic model to two different 3-D reconstructions covering the Southern Ocean during the period 2010-2012. We incorporate the effect of vertical mixing through a modified K-profile parameterization and using ERA-interim data, and perform an indirect validation of the ageostrophic circulation with independent drifter observations. Even if horizontal gradients and associated vertical flow are likely underestimated at 1/4° × 1/4° resolution, the exercise provides an unprecedented relative quantification of the contribution of vertical mixing and adiabatic internal dynamics on the vertical exchanges along the Antarctic Circumpolar Current. Kinematic estimates of subduction rates show the destruction of poleward flowing waters lighter than 26.6 kg/m3 (14 ÷ 15 Sv) and two main positive bands associated with the Antarctic Intermediate Water (7 ÷ 11 Sv) and Sub-Antarctic Mode Waters (4 ÷ 7 Sv) formation, while Circumpolar Deep Water upwelling attains around 3 ÷ 6 Sv. Diabatic and adiabatic terms force distinct spatial responses and vertical velocity magnitudes along the water column and the restratifying effect of adiabatic internal dynamics due to mesoscale eddies is shown to at least partly compensate the contribution of wind-driven vertical exchanges to net subduction.

The theory of maximally and minimally even sets, the one- dimensional antiferromagnetic Ising model, and the continued fraction compromise of musical scales

NASA Astrophysics Data System (ADS)

Douthett, Elwood (Jack) Moser, Jr.

1999-10-01

Cyclic configurations of white and black sites, together with convex (concave) functions used to weight path length, are investigated. The weights of the white set and black set are the sums of the weights of the paths connecting the white sites and black sites, respectively, and the weight between sets is the sum of the weights of the paths that connect sites opposite in color. It is shown that when the weights of all configurations of a fixed number of white and a fixed number of black sites are compared, minimum (maximum) weight of a white set, minimum (maximum) weight of the a black set, and maximum (minimum) weight between sets occur simultaneously. Such configurations are called maximally even configurations. Similarly, the configurations whose weights are the opposite extremes occur simultaneously and are called minimally even configurations. Algorithms that generate these configurations are constructed and applied to the one- dimensional antiferromagnetic spin-1/2 Ising model. Next the goodness of continued fractions as applied to musical intervals (frequency ratios and their base 2 logarithms) is explored. It is shown that, for the intermediate convergents between two consecutive principal convergents of an irrational number, the first half of the intermediate convergents are poorer approximations than the preceding principal convergent while the second half are better approximations; the goodness of a middle intermediate convergent can only be determined by calculation. These convergents are used to determine what equal-tempered systems have intervals that most closely approximate the musical fifth (pn/ qn = log2(3/2)). The goodness of exponentiated convergents ( 2pn/qn~3/2 ) is also investigated. It is shown that, with the exception of a middle convergent, the goodness of the exponential form agrees with that of its logarithmic Counterpart As in the case of the logarithmic form, the goodness of a middle intermediate convergent in the exponential form can only be determined by calculation. A Desirability Function is constructed that simultaneously measures how well multiple intervals fit in a given equal-tempered system. These measurements are made for octave (base 2) and tritave systems (base 3). Combinatorial properties important to music modulation are considered. These considerations lead These considerations lead to the construction of maximally even scales as partitions of an equal-tempered system.

Far Noise Field of Air Jets and Jet Engines

NASA Technical Reports Server (NTRS)

Callaghan, Edmund E; Coles, Willard D

1957-01-01

An experimental investigation was conducted to study and compare the acoustic radiation of air jets and jet engines. A number of different nozzle-exit shapes were studied with air jets to determine the effect of exit shape on noise generation. Circular, square, rectangular, and elliptical convergent nozzles and convergent-divergent and plug nozzles were investigated. The spectral distributions of the sound power for the engine and the air jet were in good agreement for the case where the engine data were not greatly affected by reflection or jet interference effects. Such power spectra for a subsonic or slightly choked engine or air jet show that the peaks of the spectra occur at a Strouhal number of 0.3.

Measurement of bi-directional ion acceleration along a convergent-divergent magnetic nozzle

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

Zhang, Yunchao, E-mail: yunchao.zhang@anu.edu.au; Charles, Christine; Boswell, Rod

Bi-directional plasma expansion resulting in the formation of ion beams travelling in opposite directions is respectively measured in the converging and diverging parts of a magnetic nozzle created using a low-pressure helicon radio-frequency plasma source. The axial profile of ion saturation current along the nozzle is closely correlated to that of the magnetic flux density, and the ion “swarm” has a zero convective velocity at the magnetic throat where plasma generation is localized, thereby balancing the bi-directional particle loss. The ion beam potentials measured on both sides of the magnetic nozzle show results consistent with the maximum plasma potential measuredmore » at the throat.« less

Coarsening strategies for unstructured multigrid techniques with application to anisotropic problems

NASA Technical Reports Server (NTRS)

Morano, E.; Mavriplis, D. J.; Venkatakrishnan, V.

1995-01-01

Over the years, multigrid has been demonstrated as an efficient technique for solving inviscid flow problems. However, for viscous flows, convergence rates often degrade. This is generally due to the required use of stretched meshes (i.e., the aspect-ratio AR = delta y/delta x is much less than 1) in order to capture the boundary layer near the body. Usual techniques for generating a sequence of grids that produce proper convergence rates on isotopic meshes are not adequate for stretched meshes. This work focuses on the solution of Laplace's equation, discretized through a Galerkin finite-element formulation on unstructured stretched triangular meshes. A coarsening strategy is proposed and results are discussed.

Coarsening Strategies for Unstructured Multigrid Techniques with Application to Anisotropic Problems

NASA Technical Reports Server (NTRS)

Morano, E.; Mavriplis, D. J.; Venkatakrishnan, V.

1996-01-01

Over the years, multigrid has been demonstrated as an efficient technique for solving inviscid flow problems. However, for viscous flows, convergence rates often degrade. This is generally due to the required use of stretched meshes (i.e. the aspect-ratio AR = (delta)y/(delta)x much less than 1) in order to capture the boundary layer near the body. Usual techniques for generating a sequence of grids that produce proper convergence rates on isotropic meshes are not adequate for stretched meshes. This work focuses on the solution of Laplace's equation, discretized through a Galerkin finite-element formulation on unstructured stretched triangular meshes. A coarsening strategy is proposed and results are discussed.

Inverse problems in the modeling of vibrations of flexible beams

NASA Technical Reports Server (NTRS)

Banks, H. T.; Powers, R. K.; Rosen, I. G.

1987-01-01

The formulation and solution of inverse problems for the estimation of parameters which describe damping and other dynamic properties in distributed models for the vibration of flexible structures is considered. Motivated by a slewing beam experiment, the identification of a nonlinear velocity dependent term which models air drag damping in the Euler-Bernoulli equation is investigated. Galerkin techniques are used to generate finite dimensional approximations. Convergence estimates and numerical results are given. The modeling of, and related inverse problems for the dynamics of a high pressure hose line feeding a gas thruster actuator at the tip of a cantilevered beam are then considered. Approximation and convergence are discussed and numerical results involving experimental data are presented.

Study of the convergence behavior of the complex kernel least mean square algorithm.

PubMed

Paul, Thomas K; Ogunfunmi, Tokunbo

2013-09-01

The complex kernel least mean square (CKLMS) algorithm is recently derived and allows for online kernel adaptive learning for complex data. Kernel adaptive methods can be used in finding solutions for neural network and machine learning applications. The derivation of CKLMS involved the development of a modified Wirtinger calculus for Hilbert spaces to obtain the cost function gradient. We analyze the convergence of the CKLMS with different kernel forms for complex data. The expressions obtained enable us to generate theory-predicted mean-square error curves considering the circularity of the complex input signals and their effect on nonlinear learning. Simulations are used for verifying the analysis results.

An Overview of Recent Phased Array Measurements at NASA Glenn

NASA Technical Reports Server (NTRS)

Podboy, Gary G.

2008-01-01

A review of measurements made at the NASA Glenn Research Center using an OptiNAV Array 48 phased array system is provided. Data were acquired on a series of round convergent and convergent-divergent nozzles using the Small Hot Jet Acoustic Rig. Tests were conducted over a range of jet operating conditions, including subsonic and supersonic and cold and hot jets. Phased array measurements were also acquired on a Williams International FJ44 engine. These measurements show how the noise generated by the engine is split between the inlet-radiated and exhaust-radiated components. The data also show inlet noise being reflected off of the inflow control device used during the test.

Convergent Cross Mapping: Basic concept, influence of estimation parameters and practical application.

PubMed

Schiecke, Karin; Pester, Britta; Feucht, Martha; Leistritz, Lutz; Witte, Herbert

2015-01-01

In neuroscience, data are typically generated from neural network activity. Complex interactions between measured time series are involved, and nothing or only little is known about the underlying dynamic system. Convergent Cross Mapping (CCM) provides the possibility to investigate nonlinear causal interactions between time series by using nonlinear state space reconstruction. Aim of this study is to investigate the general applicability, and to show potentials and limitation of CCM. Influence of estimation parameters could be demonstrated by means of simulated data, whereas interval-based application of CCM on real data could be adapted for the investigation of interactions between heart rate and specific EEG components of children with temporal lobe epilepsy.

Recognition of digital characteristics based new improved genetic algorithm

NASA Astrophysics Data System (ADS)

Wang, Meng; Xu, Guoqiang; Lin, Zihao

2017-08-01

In the field of digital signal processing, Estimating the characteristics of signal modulation parameters is an significant research direction. The paper determines the set of eigenvalue which can show the difference of the digital signal modulation based on the deep research of the new improved genetic algorithm. Firstly take them as the best gene pool; secondly, The best gene pool will be changed in the genetic evolvement by selecting, overlapping and eliminating each other; Finally, Adapting the strategy of futher enhance competition and punishment to more optimizer the gene pool and ensure each generation are of high quality gene. The simulation results show that this method not only has the global convergence, stability and faster convergence speed.

Features of a SINDA/FLUINT model of a liquid oxygen supply line

NASA Astrophysics Data System (ADS)

Simmonds, Boris G.

1993-11-01

The modeling features used in a steady-state heat transfer problem using SINDA/FLUINT are described. The problem modeled is a 125 feet long, 3 inch diameter pipe, filled with liquid oxygen flow driven by a given pressure gradient. The pipe is fully insulated in five sections. Three sections of 1 inch thick spray-on foam and two sections of vacuum jacket. The model evaluates friction, turns losses and convection heat transfer between the fluid and the pipe wall. There is conduction through the foam insulation with temperature dependent thermal conductivity. The vacuum space is modeled with radiation and gas molecular conduction, if present, in the annular gap. Heat is transferred between the outer surface and surrounding ambient by natural convection and radiation; and, by axial conduction along the pipe and through the vacuum jacket spacers and welded seal flanges. The model makes extensive use of SINDA/FLUINT basic capabilities such as the GEN option for nodes and conductors (to generate groups of nodes or conductors), the SIV option (to generate single, temperature varying conductors), the SIM option (for multiple, temperature varying conductors) and the M HX macros for fluids (to generate strings of lumps, paths, and ties representing a diabatic duct). It calls subroutine CONTRN (returns the relative location in the G-array of a network conductor, given an actual conductor number) enabling an extensive manipulation of conductor (calculates an assignment of their values) with DO loops. Models like this illustrate to the new and even to the old SINDA/FLUINT user, features of the program that are not so obvious or known, and that are extremely handy when trying to take advantage of both, the automation of the DATA headers and make surgical modifications to specific parameters of the thermal or fluid elements in the OPERATIONS portion of the model.

Features of a SINDA/FLUINT model of a liquid oxygen supply line

NASA Technical Reports Server (NTRS)

Simmonds, Boris G.

1993-01-01

The modeling features used in a steady-state heat transfer problem using SINDA/FLUINT are described. The problem modeled is a 125 feet long, 3 inch diameter pipe, filled with liquid oxygen flow driven by a given pressure gradient. The pipe is fully insulated in five sections. Three sections of 1 inch thick spray-on foam and two sections of vacuum jacket. The model evaluates friction, turns losses and convection heat transfer between the fluid and the pipe wall. There is conduction through the foam insulation with temperature dependent thermal conductivity. The vacuum space is modeled with radiation and gas molecular conduction, if present, in the annular gap. Heat is transferred between the outer surface and surrounding ambient by natural convection and radiation; and, by axial conduction along the pipe and through the vacuum jacket spacers and welded seal flanges. The model makes extensive use of SINDA/FLUINT basic capabilities such as the GEN option for nodes and conductors (to generate groups of nodes or conductors), the SIV option (to generate single, temperature varying conductors), the SIM option (for multiple, temperature varying conductors) and the M HX macros for fluids (to generate strings of lumps, paths, and ties representing a diabatic duct). It calls subroutine CONTRN (returns the relative location in the G-array of a network conductor, given an actual conductor number) enabling an extensive manipulation of conductor (calculates an assignment of their values) with DO loops. Models like this illustrate to the new and even to the old SINDA/FLUINT user, features of the program that are not so obvious or known, and that are extremely handy when trying to take advantage of both, the automation of the DATA headers and make surgical modifications to specific parameters of the thermal or fluid elements in the OPERATIONS portion of the model.

Bidirectional multi-optical line terminals incorporated converged WSN-PON network using M/M/1 queuing

NASA Astrophysics Data System (ADS)

Kumar, Love; Sharma, Vishal; Singh, Amarpal

2017-12-01

Wireless Sensor Networks (WSNs) have an assortment of application areas, for instance, civil, military, and video surveillance with restricted power resources and transmission link. To accommodate the massive traffic load in hefty sensor networks is another key issue. Subsequently, there is a necessity to backhaul the sensed information of such networks and prolong the transmission link to access the distinct receivers. Passive Optical Network (PON), a next-generation access technology, comes out as a suitable candidate for the convergence of the sensed data to the core system. The earlier demonstrated work with single-OLT-PON introduces an overloaded buffer akin to video surveillance scenarios. In this paper, to combine the bandwidth potential of PONs with the mobility capability of WSNs, the viability for the convergence of PONs and WSNs incorporating multi-optical line terminals is demonstrated to handle the overloaded OLTs. The existing M/M/1 queue theory with interleaving polling with adaptive cycle time as dynamic bandwidth algorithm is used to shun the probability of packets clash. Further, the proposed multi-sink WSN and multi-OLT PON converged structure is investigated in bidirectional mode analytically and through computer simulations. The observations establish the proposed structure competent to accommodate the colossal data traffic through less time consumption.

Associations between DSM-5 section III personality traits and the Minnesota Multiphasic Personality Inventory 2-Restructured Form (MMPI-2-RF) scales in a psychiatric patient sample.

PubMed

Anderson, Jaime L; Sellbom, Martin; Ayearst, Lindsay; Quilty, Lena C; Chmielewski, Michael; Bagby, R Michael

2015-09-01

Our aim in the current study was to evaluate the convergence between Diagnostic and Statistical Manual of Mental Disorders, fifth edition (DSM-5) Section III dimensional personality traits, as operationalized via the Personality Inventory for DSM-5 (PID-5), and Minnesota Multiphasic Personality Inventory 2-Restructured Form (MMPI-2-RF) scale scores in a psychiatric patient sample. We used a sample of 346 (171 men, 175 women) patients who were recruited through a university-affiliated psychiatric facility in Toronto, Canada. We estimated zero-order correlations between the PID-5 and MMPI-2-RF substantive scale scores, as well as a series of exploratory structural equation modeling (ESEM) analyses to examine how these scales converged in multivariate latent space. Results generally showed empirical convergence between the scales of these two measures that were thematically meaningful and in accordance with conceptual expectations. Correlation analyses showed significant associations between conceptually expected scales, and the highest associations tended to be between scales that were theoretically related. ESEM analyses generated evidence for distinct internalizing, externalizing, and psychoticism factors across all analyses. These findings indicate convergence between these two measures and help further elucidate the associations between dysfunctional personality traits and general psychopathology. (c) 2015 APA, all rights reserved.

Convergent and parallel evolution in life habit of the scallops (Bivalvia: Pectinidae)

PubMed Central

2011-01-01

Background We employed a phylogenetic framework to identify patterns of life habit evolution in the marine bivalve family Pectinidae. Specifically, we examined the number of independent origins of each life habit and distinguished between convergent and parallel trajectories of life habit evolution using ancestral state estimation. We also investigated whether ancestral character states influence the frequency or type of evolutionary trajectories. Results We determined that temporary attachment to substrata by byssal threads is the most likely ancestral condition for the Pectinidae, with subsequent transitions to the five remaining habit types. Nearly all transitions between life habit classes were repeated in our phylogeny and the majority of these transitions were the result of parallel evolution from byssate ancestors. Convergent evolution also occurred within the Pectinidae and produced two additional gliding clades and two recessing lineages. Furthermore, our analysis indicates that byssal attaching gave rise to significantly more of the transitions than any other life habit and that the cementing and nestling classes are only represented as evolutionary outcomes in our phylogeny, never as progenitor states. Conclusions Collectively, our results illustrate that both convergence and parallelism generated repeated life habit states in the scallops. Bias in the types of habit transitions observed may indicate constraints due to physical or ontogenetic limitations of particular phenotypes. PMID:21672233

Reliable oligonucleotide conformational ensemble generation in explicit solvent for force field assessment using reservoir replica exchange molecular dynamics simulations

PubMed Central

Henriksen, Niel M.; Roe, Daniel R.; Cheatham, Thomas E.

2013-01-01

Molecular dynamics force field development and assessment requires a reliable means for obtaining a well-converged conformational ensemble of a molecule in both a time-efficient and cost-effective manner. This remains a challenge for RNA because its rugged energy landscape results in slow conformational sampling and accurate results typically require explicit solvent which increases computational cost. To address this, we performed both traditional and modified replica exchange molecular dynamics simulations on a test system (alanine dipeptide) and an RNA tetramer known to populate A-form-like conformations in solution (single-stranded rGACC). A key focus is on providing the means to demonstrate that convergence is obtained, for example by investigating replica RMSD profiles and/or detailed ensemble analysis through clustering. We found that traditional replica exchange simulations still require prohibitive time and resource expenditures, even when using GPU accelerated hardware, and our results are not well converged even at 2 microseconds of simulation time per replica. In contrast, a modified version of replica exchange, reservoir replica exchange in explicit solvent, showed much better convergence and proved to be both a cost-effective and reliable alternative to the traditional approach. We expect this method will be attractive for future research that requires quantitative conformational analysis from explicitly solvated simulations. PMID:23477537

Reliable oligonucleotide conformational ensemble generation in explicit solvent for force field assessment using reservoir replica exchange molecular dynamics simulations.

PubMed

Henriksen, Niel M; Roe, Daniel R; Cheatham, Thomas E

2013-04-18

Molecular dynamics force field development and assessment requires a reliable means for obtaining a well-converged conformational ensemble of a molecule in both a time-efficient and cost-effective manner. This remains a challenge for RNA because its rugged energy landscape results in slow conformational sampling and accurate results typically require explicit solvent which increases computational cost. To address this, we performed both traditional and modified replica exchange molecular dynamics simulations on a test system (alanine dipeptide) and an RNA tetramer known to populate A-form-like conformations in solution (single-stranded rGACC). A key focus is on providing the means to demonstrate that convergence is obtained, for example, by investigating replica RMSD profiles and/or detailed ensemble analysis through clustering. We found that traditional replica exchange simulations still require prohibitive time and resource expenditures, even when using GPU accelerated hardware, and our results are not well converged even at 2 μs of simulation time per replica. In contrast, a modified version of replica exchange, reservoir replica exchange in explicit solvent, showed much better convergence and proved to be both a cost-effective and reliable alternative to the traditional approach. We expect this method will be attractive for future research that requires quantitative conformational analysis from explicitly solvated simulations.

Bidirectional fiber-IVLLC and fiber-wireless convergence system with two orthogonally polarized optical sidebands.

PubMed

Lu, Hai-Han; Wu, Hsiao-Wen; Li, Chung-Yi; Ho, Chun-Ming; Yang, Zih-Yi; Cheng, Ming-Te; Lu, Chang-Kai

2017-05-01

A bidirectional fiber-invisible laser light communication (IVLLC) and fiber-wireless convergence system with two orthogonally polarized optical sidebands for hybrid cable television (CATV)/millimeter-wave (MMW)/baseband (BB) signal transmission is proposed and experimentally demonstrated. Two optical sidebands generated by a 60-GHz MMW signal are orthogonally polarized and separated into different polarizations. These orthogonally polarized optical sidebands are delivered over a 40-km single-mode fiber (SMF) transport to effectually reduce the fiber dispersion induced by a 40-km SMF transmission and the distortion caused by the parallel polarized optical sidebands. To the best of our knowledge, this work is the first to adopt two orthogonally polarized optical sidebands in a bidirectional fiber-IVLLC and fiber-wireless convergence system to reduce fiber dispersion and distortion effectually. Good carrier-to-noise ratio, composite second order, composite triple beat, and bit error rate (BER) are achieved for downlink transmission at a 40-km SMF operation and a 100-m free-space optical (FSO) link/3-m RF wireless transmission. For up-link transmission, good BER performance is acquired over a 40-km SMF transport and a 100-m FSO link. The approach presented in this work signifies the advancements in the convergence of SMF-based backbone and optical/RF wireless-based feeder.

Collaboration within Student Design Teams Participating in Architectural Design Competitions

ERIC Educational Resources Information Center

Erbil, Livanur; Dogan, Fehmi

2012-01-01

This paper investigates design collaboration with reference to convergent and divergent idea generation processes in architectural design teams entering a design competition. Study of design teams offer a unique opportunity to investigate how creativity is fostered through collaborative work. While views of creativity often relate creativity to…

Communicative Competence, 1966-1996.

ERIC Educational Resources Information Center

Cazden, Courtney B.

The evolution of the concept of communicative competence (CC) in language learning and teaching is traced since 1966, when D. H. Hymes first discussed it publicly. His concept of CC had its theoretical origins in the convergence of transformational generative grammar and the ethnography of communication, and was first discussed at a conference on…

Solving Simple Kinetics without Integrals

ERIC Educational Resources Information Center

de la Pen~a, Lisandro Herna´ndez

2016-01-01

The solution of simple kinetic equations is analyzed without referencing any topic from differential equations or integral calculus. Guided by the physical meaning of the rate equation, a systematic procedure is used to generate an approximate solution that converges uniformly to the exact solution in the case of zero, first, and second order…

Large Deviations: Advanced Probability for Undergrads

ERIC Educational Resources Information Center

Rolls, David A.

2007-01-01

In the branch of probability called "large deviations," rates of convergence (e.g. of the sample mean) are considered. The theory makes use of the moment generating function. So, particularly for sums of independent and identically distributed random variables, the theory can be made accessible to senior undergraduates after a first course in…

Variable-mesh method of solving differential equations

NASA Technical Reports Server (NTRS)

Van Wyk, R.

1969-01-01

Multistep predictor-corrector method for numerical solution of ordinary differential equations retains high local accuracy and convergence properties. In addition, the method was developed in a form conducive to the generation of effective criteria for the selection of subsequent step sizes in step-by-step solution of differential equations.

Evaluating Measures of Optimism and Sport Confidence

ERIC Educational Resources Information Center

Fogarty, Gerard J.; Perera, Harsha N.; Furst, Andrea J.; Thomas, Patrick R.

2016-01-01

The psychometric properties of the Life Orientation Test-Revised (LOT-R), the Sport Confidence Inventory (SCI), and the Carolina SCI (CSCI) were examined in a study involving 260 athletes. The study aimed to test the dimensional structure, convergent and divergent validity, and invariance over competition level of scores generated by these…

Latent Heating from TRMM Satellite Measurements

NASA Technical Reports Server (NTRS)

Tao, Wei-Kuo; Smith, E. A.; Adler, R.; Haddad, Z.; Hou, A.; Iguchi, T.; Kakar, R.; Krishnamurti, T.; Kummerow, C.; Lang, S.

2004-01-01

Rainfall production is the fundamental variable within the Earth's hydrological cycle because it is both the principal forcing term in surface water budgets and its energetics corollary, latent heating, is the principal source of atmospheric diabatic heating. Latent heat release itself is a consequence of phase changes between the vapor, liquid, and frozen states of water. The properties of the vertical distribution of latent heat release modulate large-scale meridional and zonal circulations within the tropics - as well as modifying the energetic efficiencies of midlatitude weather systems. This paper focuses on the retrieval of latent heat release from satellite measurements generated by the Tropical Rainfall Measuring Mission (TRMM) satellite observatory, which was launched in November 1997 as a joint American-Japanese space endeavor. Since then, TRMM measurements have been providing an accurate four-dimensional account of rainfall over the global tropics and sub-tropics, information which can be used to estimate the space-time structure of latent heating across the Earth's low latitudes. The paper examines how the observed TRMM distribution of rainfall has advanced an understanding of the global water and energy cycle and its consequent relationship to the atmospheric general circulation and climate via latent heat release. A set of algorithm methodologies that are being used to estimate latent heating based on rain rate retrievals from the TRMM observations are described. The characteristics of these algorithms and the latent heating products that can be generated from them are also described, along with validation analyses of the heating products themselves. Finally, the investigation provides an overview of how TRMM-derived latent heating information is currently being used in conjunction with global weather and climate models, concluding with remarks intended to stimulate further research on latent heating retrieval from satellites.

The atmospheric heat engine response to climate change

NASA Astrophysics Data System (ADS)

Pauluis, O. M.

2014-12-01

Moist convection is characterized by complex interactions between dynamics and thermodynamics. As air parcels within the atmosphere, they experience multiple thermodynamic transformations, such as compression and expansion, diabatic heating and cooling, condensation and mixing. These transformations correspond to those of a heat engine that produces kinetic energy while transporting energy from a warm source to a colder sink. This atmospheric heat engine is however directly affected by moist processes. First, falling precipitation acts as a break on the circulation by dissipating a significant amount of kinetic energy. Second, evaporation of unsaturated water and diffusion of water vapor are irrevesible processes that also reduce the amount of work that can be produced. An important challenge is to quantify the impacts that these two effects have on the generation of kinetic energy. Here, I will introduce a new technique - the Mean Air Flow As Lagragian Dynamics Approximation (MAFALDA) - that can be used to systematically analyze the thermodynamic behavior of complex atmospheric flows. This approach relies on sorting the upward mass transport in terms of the equivalent potential temperature of the air parcels to obtain an isentropic streamfunction. This streamfunction is then used to determine the thermodynamic evolution of air parcels as they move through the atmosphere. This approach is applied to analyze how convective systems would behave in a warmer climate. It is shown that an increase in atmospheric temperature lead to a significant increase of the amount of kinetic energy that is produced per unit of mass of air transported. At the same time, the total generation of kinetic energy is only slightly affected. Taken together, these findings imply that, in a warming atmosphere, the number of intense convective events will be reduced, while their intensity should increase. I will also discuss the new possibility of systematically studying the thermodynamic transformation in atmospheric models.

Modal method for Second Harmonic Generation in nanostructures

NASA Astrophysics Data System (ADS)

Héron, S.; Pardo, F.; Bouchon, P.; Pelouard, J.-L.; Haïdar, R.

2015-05-01

Nanophotonic devices show interesting features for nonlinear response enhancement but numerical tools are mandatory to fully determine their behaviour. To address this need, we present a numerical modal method dedicated to nonlinear optics calculations under the undepleted pump approximation. It is brie y explained in the frame of Second Harmonic Generation for both plane waves and focused beams. The nonlinear behaviour of selected nanostructures is then investigated to show comparison with existing analytical results and study the convergence of the code.

A note on the maintenance of the atmospheric kinetic energy

NASA Technical Reports Server (NTRS)

Chen, T.-C.; Lee, Y.-H.

1982-01-01

The winter simulations of the GLAS climate model and the NCAR community climate model are used to examine the maintenance of the atmospheric kinetic energy. It is found that the kinetic energy is generated in the lower latitudes south of the maximum westerlies, transported northward and then, destroyed in the midlatitudes north of the maximum westerlies. Therefore, the atmospheric kinetic energy is maintained by the counterbalance between the divergence (convergence) of kinetic energy flux and generation (destruction) of kinetic energy in lower (middle) latitudes.

Photodissociation of phenol via nonadiabatic tunneling: Comparison of two ab initio based potential energy surfaces

NASA Astrophysics Data System (ADS)

Xie, Changjian; Guo, Hua

2017-09-01

The nonadiabatic tunneling-facilitated photodissociation of phenol is investigated using a reduced-dimensional quantum model on two ab initio-based coupled potential energy surfaces (PESs). Although dynamics occurs largely on the lower adiabat, the proximity to a conical intersection between the S1 and S2 states requires the inclusion of both the geometric phase (GP) and diagonal Born-Oppenheimer correction (DBOC). The lifetime of the lowest-lying vibronic state is computed using the diabatic and various adiabatic models. The GP and DBOC terms are found to be essential on one set of PESs, but have a small impact on the other.

Programmable superpositions of Ising configurations

NASA Astrophysics Data System (ADS)

Sieberer, Lukas M.; Lechner, Wolfgang

2018-05-01

We present a framework to prepare superpositions of bit strings, i.e., many-body spin configurations, with deterministic programmable probabilities. The spin configurations are encoded in the degenerate ground states of the lattice-gauge representation of an all-to-all connected Ising spin glass. The ground-state manifold is invariant under variations of the gauge degrees of freedom, which take the form of four-body parity constraints. Our framework makes use of these degrees of freedom by individually tuning them to dynamically prepare programmable superpositions. The dynamics combines an adiabatic protocol with controlled diabatic transitions. We derive an effective model that allows one to determine the control parameters efficiently even for large system sizes.

The Amazon and climate

NASA Technical Reports Server (NTRS)

Nobre, C. A.

1984-01-01

The climatologies of cloudiness and precipitation for the Amazon, are reviewed and the physical causes of some of the observed features and those which are not well known are explained. The atmospheric circulation over the Amazon is discussed on the large scale tropical circulations forced by deep diabatic heating sources. Weather deforestation which leads to a reduction in evapotranspiration into the atmosphere, and a reduction in precipitation and its implicated for the gobal climate is discussed. It is indicated that a large scale clearing of tropical rainforests there would be a reduction in rainfall which would have global effects on climate and weather both in the tropical and extratropical regions.

The Dissociative Recombination of OH(+)

NASA Technical Reports Server (NTRS)

Guberman, Steven L.

1995-01-01

Theoretical quantum chemical calculations of the cross sections and rates for the dissociative recombination of the upsilon = 0 level of the ground state of OH(+) show that recombination occurs primarily along the 2 (2)Pi diabatic route. The products are 0((1)D) and a hot H atom with 6.1 eV kinetic energy. The coupling to the resonances is very small and the indirect recombination mechanism plays only a minor role. The recommended value for the rate coefficient is (6.3 +/- 0.7) x 10(exp -9)x (T(e)/1300)(exp -0.48) cu.cm/s for 10 less than T(e) less than 1000 K.

Heat balance statistics derived from four-dimensional assimilations with a global circulation model

NASA Technical Reports Server (NTRS)

Schubert, S. D.; Herman, G. F.

1981-01-01

The reported investigation was conducted to develop a reliable procedure for obtaining the diabatic and vertical terms required for atmospheric heat balance studies. The method developed employs a four-dimensional assimilation mode in connection with the general circulation model of NASA's Goddard Laboratory for Atmospheric Sciences. The initial analysis was conducted with data obtained in connection with the 1976 Data Systems Test. On the basis of the results of the investigation, it appears possible to use the model's observationally constrained diagnostics to provide estimates of the global distribution of virtually all of the quantities which are needed to compute the atmosphere's heat and energy balance.

Ab initio study of H + + H 2 collisions: Elastic/inelastic and charge transfer processes

NASA Astrophysics Data System (ADS)

Saieswari, A.; Kumar, Sanjay

2007-12-01

An ab initio full configuration interaction study has been undertaken to obtain the global potential energy surfaces for the ground and the first excited electronic state of the H + + H 2 system employing Dunning's cc-pVQZ basis set. Using the ab initio approach the corresponding quasi-diabatic potential energy surfaces and coupling potentials have been obtained. A time-independent quantum mechanical study has been also undertaken for both the inelastic and charge transfer processes at the experimental collision energy Ec.m. = 20.0 eV and the preliminary results show better agreement with the experimental data as compared to the earlier available theoretical studies.

Drag Prediction for the DLR-F6 Wing/Body and DPW Wing using CFL3D and OVERFLOW Overset Mesh

NASA Technical Reports Server (NTRS)

Sclanfani, Anthony J.; Vassberg, John C.; Harrison, Neal A.; DeHaan, Mark A.; Rumsey, Christopher L.; Rivers, S. Melissa; Morrison, Joseph H.

2007-01-01

A series of overset grids was generated in response to the 3rd AIAA CFD Drag Prediction Workshop (DPW-III) which preceded the 25th Applied Aerodynamics Conference in June 2006. DPW-III focused on accurate drag prediction for wing/body and wing-alone configurations. The grid series built for each configuration consists of a coarse, medium, fine, and extra-fine mesh. The medium mesh is first constructed using the current state of best practices for overset grid generation. The medium mesh is then coarsened and enhanced by applying a factor of 1.5 to each (I,J,K) dimension. The resulting set of parametrically equivalent grids increase in size by a factor of roughly 3.5 from one level to the next denser level. CFD simulations were performed on the overset grids using two different RANS flow solvers: CFL3D and OVERFLOW. The results were post-processed using Richardson extrapolation to approximate grid converged values of lift, drag, pitching moment, and angle-of-attack at the design condition. This technique appears to work well if the solution does not contain large regions of separated flow (similar to that seen n the DLR-F6 results) and appropriate grid densities are selected. The extra-fine grid data helped to establish asymptotic grid convergence for both the OVERFLOW FX2B wing/body results and the OVERFLOW DPW-W1/W2 wing-alone results. More CFL3D data is needed to establish grid convergence trends. The medium grid was utilized beyond the grid convergence study by running each configuration at several angles-of-attack so drag polars and lift/pitching moment curves could be evaluated. The alpha sweep results are used to compare data across configurations as well as across flow solvers. With the exception of the wing/body drag polar, the two codes compare well qualitatively showing consistent incremental trends and similar wing pressure comparisons.

Nonlinear radiative heat flux and heat source/sink on entropy generation minimization rate

NASA Astrophysics Data System (ADS)

Hayat, T.; Khan, M. Waleed Ahmed; Khan, M. Ijaz; Alsaedi, A.

2018-06-01

Entropy generation minimization in nonlinear radiative mixed convective flow towards a variable thicked surface is addressed. Entropy generation for momentum and temperature is carried out. The source for this flow analysis is stretching velocity of sheet. Transformations are used to reduce system of partial differential equations into ordinary ones. Total entropy generation rate is determined. Series solutions for the zeroth and mth order deformation systems are computed. Domain of convergence for obtained solutions is identified. Velocity, temperature and concentration fields are plotted and interpreted. Entropy equation is studied through nonlinear mixed convection and radiative heat flux. Velocity and temperature gradients are discussed through graphs. Meaningful results are concluded in the final remarks.

Initialization Method for Grammar-Guided Genetic Programming

NASA Astrophysics Data System (ADS)

García-Arnau, M.; Manrique, D.; Ríos, J.; Rodríguez-Patón, A.

This paper proposes a new tree-generation algorithm for grammarguided genetic programming that includes a parameter to control the maximum size of the trees to be generated. An important feature of this algorithm is that the initial populations generated are adequately distributed in terms of tree size and distribution within the search space. Consequently, genetic programming systems starting from the initial populations generated by the proposed method have a higher convergence speed. Two different problems have been chosen to carry out the experiments: a laboratory test involving searching for arithmetical equalities and the real-world task of breast cancer prognosis. In both problems, comparisons have been made to another five important initialization methods.

Three-dimensional image formation in fiber-optical second-harmonic-generation microscopy.

PubMed

Gu, Min; Fu, Ling

2006-02-06

Three-dimensional (3-D) image formation in fiber-optical second-harmonic-generation microscopy is revealed to be purely coherent and therefore can be described by a 3-D coherent transfer function (CTF) that exhibits the same spatial frequency passband as that of fiber-optical reflection-mode non-fluorescence microscopy. When the numerical aperture of the fiber is much larger than the angle of convergence of the illumination on the fiber aperture, the performance of fiber-optical second-harmonic-generation microscopy behaves as confocal second-harmonic-generation microscopy. The dependence of axial resolution on fiber coupling parameters shows an improvement of approximately 7%, compared with that in fiber-optical two-photon fluorescence microscopy.

Evolution and convergence of the patterns of international scientific collaboration.

PubMed

Coccia, Mario; Wang, Lili

2016-02-23

International research collaboration plays an important role in the social construction and evolution of science. Studies of science increasingly analyze international collaboration across multiple organizations for its impetus in improving research quality, advancing efficiency of the scientific production, and fostering breakthroughs in a shorter time. However, long-run patterns of international research collaboration across scientific fields and their structural changes over time are hardly known. Here we show the convergence of international scientific collaboration across research fields over time. Our study uses a dataset by the National Science Foundation and computes the fraction of papers that have international institutional coauthorships for various fields of science. We compare our results with pioneering studies carried out in the 1970s and 1990s by applying a standardization method that transforms all fractions of internationally coauthored papers into a comparable framework. We find, over 1973-2012, that the evolution of collaboration patterns across scientific disciplines seems to generate a convergence between applied and basic sciences. We also show that the general architecture of international scientific collaboration, based on the ranking of fractions of international coauthorships for different scientific fields per year, has tended to be unchanged over time, at least until now. Overall, this study shows, to our knowledge for the first time, the evolution of the patterns of international scientific collaboration starting from initial results described by literature in the 1970s and 1990s. We find a convergence of these long-run collaboration patterns between the applied and basic sciences. This convergence might be one of contributing factors that supports the evolution of modern scientific fields.

Hillslope-scale experiment demonstrates role of convergence during two-step saturation

USGS Publications Warehouse

Gevaert, A. I.; Teuling, A. J.; Uijlenhoet, R.; DeLong, Stephen B.; Huxman, T. E.; Pangle, L. A.; Breshears, David D.; Chorover, J.; Pelletier, John D.; Saleska, S. R.; Zeng, X.; Troch, Peter A.

2014-01-01

Subsurface flow and storage dynamics at hillslope scale are difficult to ascertain, often in part due to a lack of sufficient high-resolution measurements and an incomplete understanding of boundary conditions, soil properties, and other environmental aspects. A continuous and extreme rainfall experiment on an artificial hillslope at Biosphere 2's Landscape Evolution Observatory (LEO) resulted in saturation excess overland flow and gully erosion in the convergent hillslope area. An array of 496 soil moisture sensors revealed a two-step saturation process. First, the downward movement of the wetting front brought soils to a relatively constant but still unsaturated moisture content. Second, soils were brought to saturated conditions from below in response to rising water tables. Convergent areas responded faster than upslope areas, due to contributions from lateral subsurface flow driven by the topography of the bottom boundary, which is comparable to impermeable bedrock in natural environments. This led to the formation of a groundwater ridge in the convergent area, triggering saturation excess runoff generation. This unique experiment demonstrates, at very high spatial and temporal resolution, the role of convergence on subsurface storage and flow dynamics. The results bring into question the representation of saturation excess overland flow in conceptual rainfall-runoff models and land-surface models, since flow is gravity-driven in many of these models and upper layers cannot become saturated from below. The results also provide a baseline to study the role of the co-evolution of ecological and hydrological processes in determining landscape water dynamics during future experiments in LEO.

Scenario generation for stochastic optimization problems via the sparse grid method

DOE PAGES

Chen, Michael; Mehrotra, Sanjay; Papp, David

2015-04-19

We study the use of sparse grids in the scenario generation (or discretization) problem in stochastic programming problems where the uncertainty is modeled using a continuous multivariate distribution. We show that, under a regularity assumption on the random function involved, the sequence of optimal objective function values of the sparse grid approximations converges to the true optimal objective function values as the number of scenarios increases. The rate of convergence is also established. We treat separately the special case when the underlying distribution is an affine transform of a product of univariate distributions, and show how the sparse grid methodmore » can be adapted to the distribution by the use of quadrature formulas tailored to the distribution. We numerically compare the performance of the sparse grid method using different quadrature rules with classic quasi-Monte Carlo (QMC) methods, optimal rank-one lattice rules, and Monte Carlo (MC) scenario generation, using a series of utility maximization problems with up to 160 random variables. The results show that the sparse grid method is very efficient, especially if the integrand is sufficiently smooth. In such problems the sparse grid scenario generation method is found to need several orders of magnitude fewer scenarios than MC and QMC scenario generation to achieve the same accuracy. As a result, it is indicated that the method scales well with the dimension of the distribution--especially when the underlying distribution is an affine transform of a product of univariate distributions, in which case the method appears scalable to thousands of random variables.« less

Latent Heating from TRMM Satellite Measurements

NASA Technical Reports Server (NTRS)

Tao, W.-K.; Smith, E.; Olson, W.

2005-01-01

Rainfall production is a fundamental process within the Earth;s hydrological cycle because it represents both a principal forcing term in surface water budgets, and its energetics corollary, latent heating, is the principal source of atmospheric diabatic heating. Latent heat release itself is a consequence of phase changes between the vapor, liquid, and frozen states of water. The properties of the vertical distribution of latent heat release modulate large-scale meridional and zonal circulations with the Tropics - as well as modify the energetic efficiencies of mid-latitude weather systems. This paper highlights the retrieval of observatory, which was launched in November 1997 as a joint American-Japanese space endeavor. Since then, TRMM measurements have been providing an accurate four-dimensional amount of rainfall over the global Tropics and sub-tropics - information which can be used to estimate the spacetime structure of latent heating across the Earth's low latitudes. A set of algorithm methodologies has and continues to be developed to estimate latent heating based on rain rate profile retrievals obtained from TRMM measurements. These algorithms are briefly described followed by a discussion of the foremost latent heating products that can be generate from them. The investigation then provides an overview of how TRMM-derived latent heating information is currently being used in conjunction with global weather and climate models, concluding with remarks intended to stimulate further research on latent heating retrieval from satellites.

Jet and storm track variability and change: adiabatic QG zonal averages and beyond... (Invited)

NASA Astrophysics Data System (ADS)

Robinson, W. A.

2013-12-01

The zonally averaged structures of extratropical jets and stormtracks, their slow variations, and their responses to climate change are all tightly constrained on the one hand by thermal wind balance and the necessary application of eddy torques to produce zonally averaged meridional motion, and, on the other hand, by the necessity that eddies propagate upshear to extract energy from the mean flow. Combining these constraints with the well developed theory of linear Rossby-wave propagation on zonally symmetric basic states has led to a large and growing number of plausible mechanisms to explain observed and modeled jet/storm track variability and responses to climate change and idealized forcing. Hidden within zonal averages is the reality that most baroclinic eddy activity is destroyed at the same latitude at which is generated: from one end to another of the fixed stormtracks in the Northern Hemisphere and baroclinic wave packets in the Southern Hemisphere. Ignored within adiabatic QG theory is the reality that baroclinic eddies gain significant energy from latent heating that involves sub-syntopic scale structures and dynamics. Here we use results from high-resolution regional and global simulations of the Northern Hemisphere storm tracks to explore the importance of non-zonal and diabatic dynamics in influencing jet change and variability and their influences on the much-studied zonal means.

Improving Paper Machine Efficiency/Productivity through On-line Control

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

Cyrus K Aidun

2007-08-31

This project involves implementing a new technology, microforming, in a headbox to produce an isotropic sheet with significant reductions in the MD/CD stiffness ratio (increasing CD specific STFI) and improved sheet uniformity. Microforming involves generating axial vorticity (i.e., swirl) prior to the converging nozzle of the headbox by retrofitting an existing tube block with swirl generation devices referred to as Vortigen system. The Vortigen system developed in this project is a retrofit technology to a hydraulic headbox tube block. The tubes in the tube block are re-designed to generate axial vorticity (or swirl) in the tubes. This type of flowmore » results in higher intensity small-scale turbulence in the forming jet at the slice. The net effect, as demonstrated in pilot and commercial trials, is improvement in formation and surface smoothness, lower MD/CD tensile ratio, and consequently, higher CD strength properties such as CD STFI, Ring Crush and tensile or breaking length. The objective of this project is to implement microforming by developing the retrofit technology for generation and on-line control of axial vorticity in the tubes to optimize turbulent scale and intensity, and consequently, fiber network structure properties in the sheet. This technology results in significant improvements in the performance and capital effectiveness of the paper machine (PM) for a fraction of the cost to replace a headbox. In this project we have developed and demonstrated the concept of generating axial vorticity to control the fiber orientation in the converging zone of the headbox, and to produce a sheet with isotropic fiber orientation. The technology developed here has been demonstrated in static form on several pilot trials and two series of commercial trials. The economic feasibility of this technology is based primarily on fiber savings in cases where a more isotropic fiber orientation can be used to reduce the basis weight of the product. Even a 5% decrease in basis weight will results in substantial savings covering the cost of a commercial retrofit in 6 months or less in a medium size machine. The project also resulted in significant amount of information on fiber orientation in turbulent flow and in a converging nozzle where the results can be used in other applications, such as formation of composite materials. Several MS and Ph.D. students and postdoctoral associates have been trained as part of this project.« less

Gas Seal Pad With Herringbone-Grooved Rotor-Stiffness and Load Capacity

NASA Technical Reports Server (NTRS)

Flemming, David P.

2006-01-01

The principle of herringbone-grooved journal bearings has been applied to the case of a seal disc running under a finger seal pad. The inward pumping action of herringbone grooves on the disc generates load capacity and stiffness to maintain a fluid film and prevent contact of the pad and disc. This mechanism does not depend on a converging film under the pad, such as analyzed in previous works. Analysis shows that significant stiffness and load capacity can be supplied by herringbone grooves. In order for the grooves to be effective, the seal pressure drop must be taken outside of the grooved portion of the rotor, but this may be acceptable in order to gain freedom from maintaining a precise film convergence.

Numerical investigation of two- and three-dimensional heat transfer in expander cycle engines

NASA Technical Reports Server (NTRS)

Burch, Robert L.; Cheung, Fan-Bill

1993-01-01

The concept of using tube canting for enhancing the hot-side convective heat transfer in a cross-stream tubular rocket combustion chamber is evaluated using a CFD technique in this study. The heat transfer at the combustor wall is determined from the flow field generated by a modified version of the PARC Navier-Stokes Code, using the actual dimensions, fluid properties, and design parameters of a split-expander demonstrator cycle engine. The effects of artificial dissipation on convergence and solution accuracy are investigated. Heat transfer results predicted by the code are presented. The use of CFD in heat transfer calculations is critically examined to demonstrate the care needed in the use of artificial dissipation for good convergence and accurate solutions.

Theorizing Feminist Pragmatic Rhetoric as a Communicative Art for the Composition Practicum

ERIC Educational Resources Information Center

Ryan, Kathleen J.; Graban, Tarez Samra

2009-01-01

This article uses the convergence of our positionings as feminists, pragmatists, and rhetoricians to theorize communicative gaps related to different beliefs about writing instruction as sites of generative dialogue. We offer a WPA/TA discourse model centered on productive resistance and on discursive power, to posit feminist pragmatic rhetoric as…

News Media Industry

DTIC Science & Technology

2007-01-01

convergence of media types, rapidly evolving technology, changing consumer behavior , and traditionalists ensconced in the ways of the past all...changing consumer behavior have all contributed to uncertain times for these media icons. Newspaper readership and subscriptions levels continue to...consistently center on changing technologies, corporate pressures, changing consumer behavior and revenue generation (advertising). Because it’s

eHPE: A History of the Future

ERIC Educational Resources Information Center

Gard, Michael

2014-01-01

A grand convergence looms. It seems at least plausible that health and physical education may soon be lived by students in ways that are radically different from the past and sharply at odds with the imaginings of its founders and generations of academic aficionados. Perhaps in some respects, the differences will be superficial and less important…

Southern Appalachian hillslope erosion rates measured by soil and detrital radiocarbon in hollows

Treesearch

T.C. Hales; K.M. Scharer; R.M. Wooten

2012-01-01

Understanding the dynamics of sediment generation and transport on hillslopes provides important constraints on the rate of sediment output from orogenic systems. Hillslope sediment fluxes are recorded by organic material found in the deposits infilling unchanneled convergent topographic features called hollows. This study describes the first hollow infilling rates...

Abnormal Neural Sensitivity to Monetary Gains versus Losses among Adolescents at Risk for Depression

ERIC Educational Resources Information Center

Foti, Dan; Kotov, Roman; Klein, Daniel N.; Hajcak, Greg

2011-01-01

Major depressive disorder aggregates within families, although the mechanisms of transfer across generations are not well understood. In light of converging biological and behavioral evidence that depressive symptoms are associated with impaired reward processing, we examined whether adolescent girls with a parental history of depression would…

Making Change Happen: 1998/99 Critical Issues Paper.

ERIC Educational Resources Information Center

Carter, Patricia; Alfred, Richard

This monograph suggests that many of the fundamental aspects of the design and delivery of education are changing radically. At the same time, three forces are converging to destabilize educational institutions: a new generation of learners is rewriting the rules of service, technology is opening new frontiers, and a new breed of competitors is…

Explaining Infinite Series--An Exploration of Students' Images

ERIC Educational Resources Information Center

Champney, Danielle Dawn

2013-01-01

This study uses self-generated representations (SGR)--images produced in the act of explaining--as a means of uncovering what university calculus students understand about infinite series convergence. It makes use of student teaching episodes, in which students were asked to explain to a peer what that student might have missed had they been…

Development of Convergence Nanoparticles for Multi-Modal Bio-Medical Imaging

DTIC Science & Technology

2008-09-18

Synthesized nanoparticles (1 mg /ml ( Mn +Fe)) are mixed with cancer cell (MCF7) and heat generation efficacy was measured with the cell viability under...fabrication of MnFe2O4 which has superior magnetic property compared to other types of metal ferrites . Figure 1. Magnetic nanoparticle for disease

A Convergence of Corporate and Academic Governance

ERIC Educational Resources Information Center

Gee, Gordon

2006-01-01

One of the particular gifts in history for the present generation, is the increasingly large opportunity afforded to universities and corporations to be mutually supportive, not exploitative, of one another. As the federal Sarbanes-Oxley Act of 2002 has imposed new challenges on management of all stripes, this anti-corporate-fraud law also has…

Subject and Object Expression in Spanish Heritage Speakers: A Case of Morphosyntactic Convergence

ERIC Educational Resources Information Center

Montrul, Silvina

2004-01-01

Many simultaneous bilinguals exhibit loss or incomplete acquisition of their heritage language under conditions of exposure and use of the majority language (Silva-Corvalan, 1994, 2003; Polinsky, 1997; Toribio, 2001; Montrul, 2002). Recent work within discourse-functional (Silva-Corvalan 1994) and generative perspectives (Sorace, 2000; Montrul;…

Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model.

PubMed

Kroonblawd, Matthew P; Pietrucci, Fabio; Saitta, Antonino Marco; Goldman, Nir

2018-04-10

We demonstrate the capability of creating robust density functional tight binding (DFTB) models for chemical reactivity in prebiotic mixtures through force matching to short time scale quantum free energy estimates. Molecular dynamics using density functional theory (DFT) is a highly accurate approach to generate free energy surfaces for chemical reactions, but the extreme computational cost often limits the time scales and range of thermodynamic states that can feasibly be studied. In contrast, DFTB is a semiempirical quantum method that affords up to a thousandfold reduction in cost and can recover DFT-level accuracy. Here, we show that a force-matched DFTB model for aqueous glycine condensation reactions yields free energy surfaces that are consistent with experimental observations of reaction energetics. Convergence analysis reveals that multiple nanoseconds of combined trajectory are needed to reach a steady-fluctuating free energy estimate for glycine condensation. Predictive accuracy of force-matched DFTB is demonstrated by direct comparison to DFT, with the two approaches yielding surfaces with large regions that differ by only a few kcal mol -1 .

Auxiliary variables for numerically solving nonlinear equations with softly broken symmetries.

PubMed

Olum, Ken D; Masoumi, Ali

2017-06-01

General methods for solving simultaneous nonlinear equations work by generating a sequence of approximate solutions that successively improve a measure of the total error. However, if the total error function has a narrow curved valley, the available techniques tend to find the solution after a very large number of steps, if ever. The solver first converges rapidly to the valley, but once there it converges extremely slowly to the solution. In this paper we show that in the specific physically important case where these valleys are the result of a softly broken symmetry, the solution can often be found much more quickly by adding the generators of the softly broken symmetry as auxiliary variables. This makes the number of variables more than the equations and hence there will be a family of solutions, any one of which would be acceptable. We present a procedure for finding solutions in this case and apply it to several simple examples and an important problem in the physics of false vacuum decay. We also provide a Mathematica package that implements Powell's hybrid method with the generalization to allow more variables than equations.

A Domain-Decomposed Multilevel Method for Adaptively Refined Cartesian Grids with Embedded Boundaries

NASA Technical Reports Server (NTRS)

Aftosmis, M. J.; Berger, M. J.; Adomavicius, G.

2000-01-01

Preliminary verification and validation of an efficient Euler solver for adaptively refined Cartesian meshes with embedded boundaries is presented. The parallel, multilevel method makes use of a new on-the-fly parallel domain decomposition strategy based upon the use of space-filling curves, and automatically generates a sequence of coarse meshes for processing by the multigrid smoother. The coarse mesh generation algorithm produces grids which completely cover the computational domain at every level in the mesh hierarchy. A series of examples on realistically complex three-dimensional configurations demonstrate that this new coarsening algorithm reliably achieves mesh coarsening ratios in excess of 7 on adaptively refined meshes. Numerical investigations of the scheme's local truncation error demonstrate an achieved order of accuracy between 1.82 and 1.88. Convergence results for the multigrid scheme are presented for both subsonic and transonic test cases and demonstrate W-cycle multigrid convergence rates between 0.84 and 0.94. Preliminary parallel scalability tests on both simple wing and complex complete aircraft geometries shows a computational speedup of 52 on 64 processors using the run-time mesh partitioner.

Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model

DOE PAGES

Kroonblawd, Matthew P.; Pietrucci, Fabio; Saitta, Antonino Marco; ...

2018-03-15

Here, we demonstrate the capability of creating robust density functional tight binding (DFTB) models for chemical reactivity in prebiotic mixtures through force matching to short time scale quantum free energy estimates. Molecular dynamics using density functional theory (DFT) is a highly accurate approach to generate free energy surfaces for chemical reactions, but the extreme computational cost often limits the time scales and range of thermodynamic states that can feasibly be studied. In contrast, DFTB is a semiempirical quantum method that affords up to a thousandfold reduction in cost and can recover DFT-level accuracy. Here, we show that a force-matched DFTBmore » model for aqueous glycine condensation reactions yields free energy surfaces that are consistent with experimental observations of reaction energetics. Convergence analysis reveals that multiple nanoseconds of combined trajectory are needed to reach a steady-fluctuating free energy estimate for glycine condensation. Predictive accuracy of force-matched DFTB is demonstrated by direct comparison to DFT, with the two approaches yielding surfaces with large regions that differ by only a few kcal mol –1.« less

Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model

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

Kroonblawd, Matthew P.; Pietrucci, Fabio; Saitta, Antonino Marco

Here, we demonstrate the capability of creating robust density functional tight binding (DFTB) models for chemical reactivity in prebiotic mixtures through force matching to short time scale quantum free energy estimates. Molecular dynamics using density functional theory (DFT) is a highly accurate approach to generate free energy surfaces for chemical reactions, but the extreme computational cost often limits the time scales and range of thermodynamic states that can feasibly be studied. In contrast, DFTB is a semiempirical quantum method that affords up to a thousandfold reduction in cost and can recover DFT-level accuracy. Here, we show that a force-matched DFTBmore » model for aqueous glycine condensation reactions yields free energy surfaces that are consistent with experimental observations of reaction energetics. Convergence analysis reveals that multiple nanoseconds of combined trajectory are needed to reach a steady-fluctuating free energy estimate for glycine condensation. Predictive accuracy of force-matched DFTB is demonstrated by direct comparison to DFT, with the two approaches yielding surfaces with large regions that differ by only a few kcal mol –1.« less

Footprints in the sand: independent reduction of subdigital lamellae in the Namib-Kalahari burrowing geckos.

PubMed

Lamb, Trip; Bauer, Aaron M

2006-04-07

Many desert organisms exhibit convergence, and certain physical factors such as windblown sands have generated remarkably similar ecomorphs across divergent lineages. The burrowing geckos Colopus, Chondrodactylus and Palmatogecko occupy dune ecosystems in the Namib and Kalahari deserts of southwest Africa. Considered closely related, they share several putative synapomorphies, including reduced subdigital pads (toe pads) and spinose digital scales. Though recognized as part of Africa's ecologically diverse Pachydactylus Group, the burrowing geckos' precise phylogenetic affinities remain elusive. Convergent pedal modification provides a tenable alternative explaining the geckos' derived terrestriality and adaptation to Namib and Kalahari sands. We generated a molecular phylogeny for the Pachydactylus Group to examine evolutionary relationships among the burrowing geckos and infer historical patterns of pedal character change. Bayesian and parsimony analyses revealed all three burrowing genera to be deeply nested within Pachydactylus, each genus belonging to a separate clade. Strong support for these distinct clades indicates ecomorphological adaptations for burrowing have evolved independently three times in the southern Pachydactylus Group. We argue that the physical properties of Namib and Kalahari sands played a principal role in selecting for pedal similarity.

Unresolved Problems by Shock Capturing: Taming the Overheating Problem

NASA Technical Reports Server (NTRS)

Liou, Meng-Sing

2012-01-01

The overheating problem, first observed by von Neumann [1] and later studied extensively by Noh [2] using both Eulerian and Lagrangian formulations, remains to be one of the unsolved problems by shock capturing. It is historically well known to occur when a flow is under compression, such as when a shock wave hits and reflects from a wall or when two streams collides with each other. The overheating phenomenon is also found numerically in a smooth flow undergoing rarefaction created by two streams receding from each other. This is in contrary to one s intuition expecting a decrease in internal energy. The excessive amount in the temperature increase does not reduce by refining the mesh size or increasing the order of accuracy. This study finds that the overheating in the receding flow correlates with the entropy generation. By requiring entropy preservation, the overheating is eliminated and the solution is grid convergent. The shock-capturing scheme, as being practiced today, gives rise to the entropy generation, which in turn causes the overheating. This assertion stands up to the convergence test.

Approximate N-Player Nonzero-Sum Game Solution for an Uncertain Continuous Nonlinear System.

PubMed

Johnson, Marcus; Kamalapurkar, Rushikesh; Bhasin, Shubhendu; Dixon, Warren E

2015-08-01

An approximate online equilibrium solution is developed for an N -player nonzero-sum game subject to continuous-time nonlinear unknown dynamics and an infinite horizon quadratic cost. A novel actor-critic-identifier structure is used, wherein a robust dynamic neural network is used to asymptotically identify the uncertain system with additive disturbances, and a set of critic and actor NNs are used to approximate the value functions and equilibrium policies, respectively. The weight update laws for the actor neural networks (NNs) are generated using a gradient-descent method, and the critic NNs are generated by least square regression, which are both based on the modified Bellman error that is independent of the system dynamics. A Lyapunov-based stability analysis shows that uniformly ultimately bounded tracking is achieved, and a convergence analysis demonstrates that the approximate control policies converge to a neighborhood of the optimal solutions. The actor, critic, and identifier structures are implemented in real time continuously and simultaneously. Simulations on two and three player games illustrate the performance of the developed method.

PICSiP: new system-in-package technology using a high bandwidth photonic interconnection layer for converged microsystems

NASA Astrophysics Data System (ADS)

Tekin, Tolga; Töpper, Michael; Reichl, Herbert

2009-05-01

Technological frontiers between semiconductor technology, packaging, and system design are disappearing. Scaling down geometries [1] alone does not provide improvement of performance, less power, smaller size, and lower cost. It will require "More than Moore" [2] through the tighter integration of system level components at the package level. System-in-Package (SiP) will deliver the efficient use of three dimensions (3D) through innovation in packaging and interconnect technology. A key bottleneck to the implementation of high-performance microelectronic systems, including SiP, is the lack of lowlatency, high-bandwidth, and high density off-chip interconnects. Some of the challenges in achieving high-bandwidth chip-to-chip communication using electrical interconnects include the high losses in the substrate dielectric, reflections and impedance discontinuities, and susceptibility to crosstalk [3]. Obviously, the incentive for the use of photonics to overcome the challenges and leverage low-latency and highbandwidth communication will enable the vision of optical computing within next generation architectures. Supercomputers of today offer sustained performance of more than petaflops, which can be increased by utilizing optical interconnects. Next generation computing architectures are needed with ultra low power consumption; ultra high performance with novel interconnection technologies. In this paper we will discuss a CMOS compatible underlying technology to enable next generation optical computing architectures. By introducing a new optical layer within the 3D SiP, the development of converged microsystems, deployment for next generation optical computing architecture will be leveraged.

Numerical simulation of the generation, propagation, and diffraction of nonlinear waves in a rectangular basin: A three-dimensional numerical wave tank

NASA Astrophysics Data System (ADS)

Darwiche, Mahmoud Khalil M.

The research presented herein is a contribution to the understanding of the numerical modeling of fully nonlinear, transient water waves. The first part of the work involves the development of a time-domain model for the numerical generation of fully nonlinear, transient waves by a piston type wavemaker in a three-dimensional, finite, rectangular tank. A time-domain boundary-integral model is developed for simulating the evolving fluid field. A robust nonsingular, adaptive integration technique for the assembly of the boundary-integral coefficient matrix is developed and tested. A parametric finite-difference technique for calculating the fluid- particle kinematics is also developed and tested. A novel compatibility and continuity condition is implemented to minimize the effect of the singularities that are inherent at the intersections of the various Dirichlet and/or Neumann subsurfaces. Results are presented which demonstrate the accuracy and convergence of the numerical model. The second portion of the work is a study of the interaction of the numerically-generated, fully nonlinear, transient waves with a bottom-mounted, surface-piercing, vertical, circular cylinder. The numerical model developed in the first part of this dissertation is extended to include the presence of the cylinder at the centerline of the basin. The diffraction of the numerically generated waves by the cylinder is simulated, and the particle kinematics of the diffracted flow field are calculated and reported. Again, numerical results showing the accuracy and convergence of the extended model are presented.

Challenges and opportunities for recruiting a new generation of neurosurgeons.

PubMed

Brown, Ann J; Friedman, Allan H

2007-12-01

Several factors have converged to raise concern among program directors about attracting and training the next generation of neurosurgeons. These include the relatively new duty-hour regulations, the projected physician shortage, and the preference of many current medical students for controllable lifestyles. Attracting top talent into training programs may require innovations geared to Generation X such as policies supporting work-life balance, flexible work options, lots of feedback, mentoring programs, talented leadership, and standardized communication strategies during patient handoffs. Larger programmatic changes may also be needed such as "competency-based" training and additional years of training for mastery of highly specialized procedures.

Dynamical discrete/continuum linear response shells theory of solvation: convergence test for NH4+ and OH- ions in water solution using DFT and DFTB methods.

PubMed

de Lima, Guilherme Ferreira; Duarte, Hélio Anderson; Pliego, Josefredo R

2010-12-09

A new dynamical discrete/continuum solvation model was tested for NH(4)(+) and OH(-) ions in water solvent. The method is similar to continuum solvation models in a sense that the linear response approximation is used. However, different from pure continuum models, explicit solvent molecules are included in the inner shell, which allows adequate treatment of specific solute-solvent interactions present in the first solvation shell, the main drawback of continuum models. Molecular dynamics calculations coupled with SCC-DFTB method are used to generate the configurations of the solute in a box with 64 water molecules, while the interaction energies are calculated at the DFT level. We have tested the convergence of the method using a variable number of explicit water molecules and it was found that even a small number of waters (as low as 14) are able to produce converged values. Our results also point out that the Born model, often used for long-range correction, is not reliable and our method should be applied for more accurate calculations.

Marshall Convergent Spray Formulation Improvement for High Temperatures

NASA Technical Reports Server (NTRS)

Scarpa, Jack; Patterson,Chat

2011-01-01

The Marshall Convergent Coating-1 (MCC-1) formulation was produced in the 1990s, and uses a standard bisphenol A epoxy resin system with a triamine accelerator. With the increasing heat rates forecast for the next generation of vehicles, higher-temperature sprayable coatings are needed. This work substitutes the low-temperature epoxy resins used in the MCC-1 coating with epoxy phenolic, epoxy novalac, or resorcinolinic resins (higher carbon content), which will produce a higher char yield upon exposure to high heat and increased glass transition temperature. High-temperature filler materials, such as granular cork and glass ecospheres, are also incorporated as part of the convergent spray process, but other sacrificial (ablative) materials are possible. In addition, the use of polyhedral oligomeric silsesquioxanes (POSS) nanoparticle hybrids will increase both reinforcement aspects and contribute to creating a tougher silacious char, which will reduce recession at higher heat rates. Use of expanding epoxy resin (lightweight MCC) systems are also useful in that they reduce system weight, have greater insulative properties, and a decrease in application times can be realized.

Efficient Actor-Critic Algorithm with Hierarchical Model Learning and Planning

PubMed Central

Fu, QiMing

2016-01-01

To improve the convergence rate and the sample efficiency, two efficient learning methods AC-HMLP and RAC-HMLP (AC-HMLP with ℓ 2-regularization) are proposed by combining actor-critic algorithm with hierarchical model learning and planning. The hierarchical models consisting of the local and the global models, which are learned at the same time during learning of the value function and the policy, are approximated by local linear regression (LLR) and linear function approximation (LFA), respectively. Both the local model and the global model are applied to generate samples for planning; the former is used only if the state-prediction error does not surpass the threshold at each time step, while the latter is utilized at the end of each episode. The purpose of taking both models is to improve the sample efficiency and accelerate the convergence rate of the whole algorithm through fully utilizing the local and global information. Experimentally, AC-HMLP and RAC-HMLP are compared with three representative algorithms on two Reinforcement Learning (RL) benchmark problems. The results demonstrate that they perform best in terms of convergence rate and sample efficiency. PMID:27795704

NBIC-Convergence as a Paradigm Platform of Sustainable Development

NASA Astrophysics Data System (ADS)

Dotsenko, Elena

2017-11-01

Today, the fastest rates of scientific and technological development are typical for the spheres of nano-systems and materials industry, information and communication systems, as well as spheres of direct human impact on environment - power industry, urbanization, and industrial infrastructure. Accelerate replacement of a human by machines and robots, the construction of megacities; the transportation of huge volumes of environmentally hazardous goods takes place against the background of intensive generation of knowledge, the transition of the results of fundamental research into specific production technologies. In this process, on the one hand, a fundamentally new format for technological restructuring of the world economy is being developed. On the other hand, a new platform for human-environment interaction is being formed, where both positive and negative environmental impacts will be determined by unstudied factors in the near future. The reason for this is in the forthcoming replacement of the technologies that are familiar to us, although dynamically developing, by fundamentally new - convergent. Entering the front line of technological development - NBIC-convergence - requires a new paradigm of sustainable development.

Efficient Actor-Critic Algorithm with Hierarchical Model Learning and Planning.

PubMed

Zhong, Shan; Liu, Quan; Fu, QiMing

2016-01-01

To improve the convergence rate and the sample efficiency, two efficient learning methods AC-HMLP and RAC-HMLP (AC-HMLP with ℓ 2 -regularization) are proposed by combining actor-critic algorithm with hierarchical model learning and planning. The hierarchical models consisting of the local and the global models, which are learned at the same time during learning of the value function and the policy, are approximated by local linear regression (LLR) and linear function approximation (LFA), respectively. Both the local model and the global model are applied to generate samples for planning; the former is used only if the state-prediction error does not surpass the threshold at each time step, while the latter is utilized at the end of each episode. The purpose of taking both models is to improve the sample efficiency and accelerate the convergence rate of the whole algorithm through fully utilizing the local and global information. Experimentally, AC-HMLP and RAC-HMLP are compared with three representative algorithms on two Reinforcement Learning (RL) benchmark problems. The results demonstrate that they perform best in terms of convergence rate and sample efficiency.

Convergent Evolution of Mechanically Optimal Locomotion in Aquatic Invertebrates and Vertebrates

PubMed Central

Bale, Rahul; Neveln, Izaak D.; Bhalla, Amneet Pal Singh

2015-01-01

Examples of animals evolving similar traits despite the absence of that trait in the last common ancestor, such as the wing and camera-type lens eye in vertebrates and invertebrates, are called cases of convergent evolution. Instances of convergent evolution of locomotory patterns that quantitatively agree with the mechanically optimal solution are very rare. Here, we show that, with respect to a very diverse group of aquatic animals, a mechanically optimal method of swimming with elongated fins has evolved independently at least eight times in both vertebrate and invertebrate swimmers across three different phyla. Specifically, if we take the length of an undulation along an animal’s fin during swimming and divide it by the mean amplitude of undulations along the fin length, the result is consistently around twenty. We call this value the optimal specific wavelength (OSW). We show that the OSW maximizes the force generated by the body, which also maximizes swimming speed. We hypothesize a mechanical basis for this optimality and suggest reasons for its repeated emergence through evolution. PMID:25919026

Quantum channel for the transmission of information

DOEpatents

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

2004-01-13

Systems and methods are described for a quantum channel for the transmission of information. A method includes: down converting a beam of coherent energy to provide a beam of multi-color entangled photons; converging two spatially resolved portions of the beam of multi-color entangled photons into a converged multi-color entangled photon beam; changing a phase of at least a portion of the converged multi-color entangled photon beam to generate a first interferometric multi-color entangled photon beam; combining the first interferometric multi-color entangled photon beam with a second interferometric multi-color entangled photon beam within a single beam splitter; wherein combining includes erasing energy and momentum characteristics from both the first interferometric multi-color entangled photon beam and the second interferometric multi-color entangled photon beam; splitting the first interferometric multi-color entangled photon beam and the second interferometric multi-color entangled photon beam within the single beam splitter, wherein splitting yields a first output beam of multi-color entangled photons and a second output beam of multi-color entangled photons; and modulating the first output beam of multi-color entangled photons.