during the ITER era S.J. Zinkle; J.P. Planchard; R.W. Callis...
Office of Scientific and Technical Information (OSTI)
Fusion materials science and technology research opportunities now and during the ITER era S.J. Zinkle; J.P. Planchard; R.W. Callis; C.E. Kessel; P.J. Lee; K.A. McCarty; Various...
Schiex, T.; Gaspin, C.; Regin, J.C.; Verfaillie, G.
1996-12-31
Arc consistency filtering is widely used in the framework of binary constraint satisfaction problems: with a low complexity, inconsistency may be detected and domains are filtered. In this paper, we show that when detecting inconsistency is the objective, a systematic domain filtering is useless and a lazy approach is more adequate. Whereas usual arc consistency algorithms produce the maximum arc consistent sub-domain, when it exists, we propose a method, called LAC{tau}, which only looks for any arc consistent sub-domain. The algorithm is then extended to provide the additional service of locating one variable with a minimum domain cardinality in the maximum arc consistent sub-domain, without necessarily computing all domain sizes. Finally, we compare traditional AC enforcing and lazy AC enforcing using several benchmark problems, both randomly generated CSP and real life problems.
Self-consistent klystron simulations
Carlsten, B.E.; Tallerico, P.J.
1985-01-01
A numerical analysis of large-signal klystron behavior based on general wave-particle interaction theory is presented. The computer code presented is tailored for the minimum amount of complexity needed in klystron simulation. The code includes self-consistent electron motion, space-charge fields, and intermediate and output fields. It also includes use of time periodicity to simplify the problem, accurate representation of the space-charge fields, accurate representation of the cavity standing-wave fields, and a sophisticated particle-pushing routine. In the paper, examples are given that show the effects of cavity detunings, of varying the magnetic field profile, of electron beam asymmetries from the gun, and of variations in external load impedance. 4 refs., 7 figs.
On the initial state and consistency relations
Berezhiani, Lasha; Khoury, Justin E-mail: jkhoury@sas.upenn.edu
2014-09-01
We study the effect of the initial state on the consistency conditions for adiabatic perturbations. In order to be consistent with the constraints of General Relativity, the initial state must be diffeomorphism invariant. As a result, we show that initial wavefunctional/density matrix has to satisfy a Slavnov-Taylor identity similar to that of the action. We then investigate the precise ways in which modified initial states can lead to violations of the consistency relations. We find two independent sources of violations: i) the state can include initial non-Gaussianities; ii) even if the initial state is Gaussian, such as a Bogoliubov state, the modified 2-point function can modify the q-vector ? 0 analyticity properties of the vertex functional and result in violations of the consistency relations.
Generalized arc consistency for global cardinality constraint
Regin, J.C.
1996-12-31
A global cardinality constraint (gcc) is specified in terms of a set of variables X = (x{sub 1},..., x{sub p}) which take their values in a subset of V = (v{sub 1},...,v{sub d}). It constrains the number of times a value v{sub i} {epsilon} V is assigned to a variable in X to be in an interval [l{sub i}, c{sub i}]. Cardinality constraints have proved very useful in many real-life problems, such as scheduling, timetabling, or resource allocation. A gcc is more general than a constraint of difference, which requires each interval to be. In this paper, we present an efficient way of implementing generalized arc consistency for a gcc. The algorithm we propose is based on a new theorem of flow theory. Its space complexity is O({vert_bar}X{vert_bar} {times} {vert_bar}V{vert_bar}) and its time complexity is O({vert_bar}X{vert_bar}{sup 2} {times} {vert_bar}V{vert_bar}). We also show how this algorithm can efficiently be combined with other filtering techniques.
Generalized contexts and consistent histories in quantum mechanics
Losada, Marcelo; Laura, Roberto
2014-05-15
We analyze a restriction of the theory of consistent histories by imposing that a valid description of a physical system must include quantum histories which satisfy the consistency conditions for all states. We prove that these conditions are equivalent to imposing the compatibility conditions of our formalism of generalized contexts. Moreover, we show that the theory of consistent histories with the consistency conditions for all states and the formalism of generalized context are equally useful representing expressions which involve properties at different times.
A Probabilistic Approach to Site-Specific, Hazard-Consistent
Office of Environmental Management (EM)
Vertical-to-Horizontal Spectral Ratio Model | Department of Energy Approach to Site-Specific, Hazard-Consistent Vertical-to-Horizontal Spectral Ratio Model A Probabilistic Approach to Site-Specific, Hazard-Consistent Vertical-to-Horizontal Spectral Ratio Model A Probabilistic Approach to Site-Specific, Hazard-Consistent Vertical-to-Horizontal Spectral Ratio Model Rizzo Associates Presented at U.S. DOE Natural Phenomena Hazards Meeting October 21, 2014 A Probabilistic Approach to
Self-consistent second-order Green's function perturbation theory...
Office of Scientific and Technical Information (OSTI)
Self-consistent second-order Green's function perturbation theory for periodic systems ... Sponsoring Org: USDOE Country of Publication: United States Language: English Word Cloud ...
California Department of Fish and Wildlife Consistency Determination...
California Department of Fish and Wildlife Consistency Determination Webpage Jump to: navigation, search OpenEI Reference LibraryAdd to library Web Site: California Department of...
A consistent second order projection scheme for simulating transient...
Office of Scientific and Technical Information (OSTI)
flow with Smoothed Particle Hydrodynamics. Citation Details In-Document Search Title: A consistent second order projection scheme for simulating transient viscous flow with ...
Efficient self-consistent quantum transport simulator for quantum...
Office of Scientific and Technical Information (OSTI)
Journal Article: Efficient self-consistent quantum transport simulator for quantum ... DOE Contract Number: DE-AC04-94AL85000 Resource Type: Journal Article Resource Relation: ...
BILIWG: Consistent "Figures of Merit" (Presentation)
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
BILIWG: Consistent "Figures of Merit" A finite set of results reported in consistent units * To track progress of individual projects on a consistent basis * To enable comparing projects in a transparent manner Potential BILIWG Figures of Merit Key BILI Distributed Reforming Targets * Cost ($/kg of H2): H2A analysis - Distributed reforming station,1000 kg/day ave./daily dispensed, 5000/6250 psi (and 10,000/12,000 psi) dispensing, 500 units/yr. * nth unit vs. 500 units/yr ? * production
Self-consistency tests of large-scale dynamics parameterizations...
Office of Scientific and Technical Information (OSTI)
In self-consistency tests based on radiative-convective equilibrium (RCE; i.e., no large-scale convergence), we find that simulations either weakly coupled or strongly coupled to ...
Consistent description of kinetics and hydrodynamics of dusty plasma
Markiv, B.; Tokarchuk, M.; National University “Lviv Polytechnic,” 12 Bandera St., 79013 Lviv
2014-02-15
A consistent statistical description of kinetics and hydrodynamics of dusty plasma is proposed based on the Zubarev nonequilibrium statistical operator method. For the case of partial dynamics, the nonequilibrium statistical operator and the generalized transport equations for a consistent description of kinetics of dust particles and hydrodynamics of electrons, ions, and neutral atoms are obtained. In the approximation of weakly nonequilibrium process, a spectrum of collective excitations of dusty plasma is investigated in the hydrodynamic limit.
Consistent interaction vertices in arbitrary topological BF theories
Bizdadea, C.; Cioroianu, E. M.; Saliu, S. O.; Sararu, S. C.; Stanciu-Oprean, L.
2013-11-13
Here we extend the previous results from [12] to the computation of all consistent self-interactions for topological BF theories with maximal field spectra in D =5,6,7,8 and present some partial results on possible generalizations on a space-time of arbitrary dimension D. For convenience, the deformation of the solution to the master equation in the context of the BRST-antifield formalism is used as a general method of constructing consistent interacting gauge field theories together with most of the standard hypotheses on quantum field theories on Minkowski space-times.
Exact solution of the self-consistent Vlasov equation
Morawetz, K.
1997-03-01
An analytical solution of the self-consistent Vlasov equation is presented. The time evolution is entirely determined by the initial distribution function. The largest Lyapunov exponent is calculated analytically. For special parameters of the potential a positive Lyapunov exponent is possible. This model may serve as a check for numerical codes solving self-consistent Vlasov equations. The here presented method is also applicable for any system with an analytical solution of the Hamilton equation for the form factor of the potential. {copyright} {ital 1997} {ital The American Physical Society}
Consistency test of neutrinoless double beta decay with one isotope
Duerr, Michael; Lindner, Manfred [Max-Planck-Institut fuer Kernphysik, Postfach 10 39 80, 69029 Heidelberg (Germany); Zuber, Kai [Technical University Dresden, Institut fuer Kern- und Teilchenphysik, 01069 Dresden (Germany)
2011-11-01
We discuss a consistency test which makes it possible to discriminate unknown nuclear background lines from neutrinoless double beta decay with only one isotope. By considering both the transition to the ground state and to the first excited 0{sup +} state, a sufficiently large detector can reveal if neutrinoless double beta decay or some other nuclear physics process is at work. Such a detector could therefore simultaneously provide a consistency test for a certain range of Majorana masses and be sensitive to lower values of the effective Majorana mass
Consistent Data Assimilation of Isotopes: 242Pu and 105Pd
G. Palmiotti; H. Hiruta; M. Salvatores
2012-09-01
In this annual report we illustrate the methodology of the consistent data assimilation that allows to use the information coming from integral experiments for improving the basic nuclear parameters used in cross section evaluation. A series of integral experiments are analyzed using the EMPIRE evaluated files for 242Pu and 105Pd. In particular irradiation experiments (PROFIL-1 and -2, TRAPU-1, -2 and -3) provide information about capture cross sections, and a critical configuration, COSMO, where fission spectral indexes were measured, provides information about fission cross section. The observed discrepancies between calculated and experimental results are used in conjunction with the computed sensitivity coefficients and covariance matrix for nuclear parameters in a consistent data assimilation. The results obtained by the consistent data assimilation indicate that not so large modifications on some key identified nuclear parameters allow to obtain reasonable C/E. However, for some parameters such variations are outside the range of 1 s of their initial standard deviation. This can indicate a possible conflict between differential measurements (used to calculate the initial standard deviations) and the integral measurements used in the statistical data adjustment. Moreover, an inconsistency between the C/E of two sets of irradiation experiments (PROFIL and TRAPU) is observed for 242Pu. This is the end of this project funded by the Nuclear Physics Program of the DOE Office of Science. We can indicate that a proof of principle has been demonstrated for a few isotopes for this innovative methodology. However, we are still far from having explored all the possibilities and made this methodology to be considered proved and robust. In particular many issues are worth further investigation: â€¢ Non-linear effects â€¢ Flexibility of nuclear parameters in describing cross sections â€¢ Multi-isotope consistent assimilation â€¢ Consistency between differential and integral
Non-trivial checks of novel consistency relations
Berezhiani, Lasha; Khoury, Justin; Wang, Junpu E-mail: jkhoury@sas.upenn.edu
2014-06-01
Single-field perturbations satisfy an infinite number of consistency relations constraining the squeezed limit of correlation functions at each order in the soft momentum. These can be understood as Ward identities for an infinite set of residual global symmetries, or equivalently as Slavnov-Taylor identities for spatial diffeomorphisms. In this paper, we perform a number of novel, non-trivial checks of the identities in the context of single field inflationary models with arbitrary sound speed. We focus for concreteness on identities involving 3-point functions with a soft external mode, and consider all possible scalar and tensor combinations for the hard-momentum modes. In all these cases, we check the consistency relations up to and including cubic order in the soft momentum. For this purpose, we compute for the first time the 3-point functions involving 2 scalars and 1 tensor, as well as 2 tensors and 1 scalar, for arbitrary sound speed.
On the grade consistent theories of micromorphic elastic solids
Iesan, D.
2011-02-10
For the investigation of specific nonlocal phenomena the second-order displacement gradient has been added to the independent constitutive variables used in the classical theories of elastic solids. In this paper we outline the hystorical development of the subject and present a nonlinear grade consistent theory of micromorphic elastic solids in which the independent constitutive variables are the deformation gradient, the second-order displacement gradient, microdeformation tensor, and microdeformation gradient. Then, we present the linearized theory and establish a uniqueness result with no definiteness assumption on the elastic coefficients. The theory is used to obtain the basic eqations of a grade consistent theory of microstretch elastic bodies. The field equations for an isotropic and homogeneous elastic body are presented. A counterpart of the Cauchy-Kowalevski-Somigliana solution of the classical elastodynamics is established.
Kutepov, A. L.
2015-07-22
Self-consistent solutions of Hedin's equations (HE) for the two-site Hubbard model (HM) have been studied. They have been found for three-point vertices of increasing complexity (Î“ = 1 (GW approximation), Î“â‚ from the first-order perturbation theory, and the exact vertex Î“_{E}). Comparison is made between the cases when an additional quasiparticle (QP) approximation for Green's functions is applied during the self-consistent iterative solving of HE and when QP approximation is not applied. Results obtained with the exact vertex are directly related to the present open questionâ€”which approximation is more advantageous for future implementations, GW + DMFT or QPGW + DMFT. It is shown that in a regime of strong correlations only the originally proposed GW + DMFT scheme is able to provide reliable results. Vertex corrections based on Perturbation Theory systematically improve the GW results when full self-consistency is applied. The application of QP self-consistency combined with PT vertex corrections shows similar problems to the case when the exact vertex is applied combined with QP sc. An analysis of Ward Identity violation is performed for all studied in this work's approximations and its relation to the general accuracy of the schemes used is provided.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Kutepov, A. L.
2015-07-22
Self-consistent solutions of Hedin's equations (HE) for the two-site Hubbard model (HM) have been studied. They have been found for three-point vertices of increasing complexity (Î“ = 1 (GW approximation), Î“â‚ from the first-order perturbation theory, and the exact vertex Î“E). Comparison is made between the cases when an additional quasiparticle (QP) approximation for Green's functions is applied during the self-consistent iterative solving of HE and when QP approximation is not applied. Results obtained with the exact vertex are directly related to the present open questionâ€”which approximation is more advantageous for future implementations, GW + DMFT or QPGW + DMFT.moreÂ Â» It is shown that in a regime of strong correlations only the originally proposed GW + DMFT scheme is able to provide reliable results. Vertex corrections based on Perturbation Theory systematically improve the GW results when full self-consistency is applied. The application of QP self-consistency combined with PT vertex corrections shows similar problems to the case when the exact vertex is applied combined with QP sc. An analysis of Ward Identity violation is performed for all studied in this work's approximations and its relation to the general accuracy of the schemes used is provided.Â«Â less
Diagnostic Mass-Consistent Wind Field Monte Carlo Dispersion Model
Energy Science and Technology Software Center (OSTI)
1991-01-01
MATHEW generates a diagnostic mass-consistent, three-dimensional wind field based on point measurements of wind speed and direction. It accounts for changes in topography within its calculational domain. The modeled wind field is used by the Langrangian ADPIC dispersion model. This code is designed to predict the atmospheric boundary layer transport and diffusion of neutrally bouyant, non-reactive species as well as first-order chemical reactions and radioactive decay (including daughter products).
Self-consistent chemical model of partially ionized plasmas
Arkhipov, Yu. V.; Baimbetov, F. B.; Davletov, A. E.
2011-01-15
A simple renormalization theory of plasma particle interactions is proposed. It primarily stems from generic properties of equilibrium distribution functions and allows one to obtain the so-called generalized Poisson-Boltzmann equation for an effective interaction potential of two chosen particles in the presence of a third one. The same equation is then strictly derived from the Bogolyubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy for equilibrium distribution functions in the pair correlation approximation. This enables one to construct a self-consistent chemical model of partially ionized plasmas, correctly accounting for the close interrelation of charged and neutral components thereof. Minimization of the system free energy provides ionization equilibrium and, thus, permits one to study the plasma composition in a wide range of its parameters. Unlike standard chemical models, the proposed one allows one to study the system correlation functions and thereby to obtain an equation of state which agrees well with exact results of quantum-mechanical activity expansions. It is shown that the plasma and neutral components are strongly interrelated, which results in the short-range order formation in the corresponding subsystem. The mathematical form of the results obtained enables one to both firmly establish this fact and to determine a characteristic length of the structure formation. Since the cornerstone of the proposed self-consistent chemical model of partially ionized plasmas is an effective pairwise interaction potential, it immediately provides quite an efficient calculation scheme not only for thermodynamical functions but for transport coefficients as well.
Measuring consistent masses for 25 Milky Way globular clusters
Kimmig, Brian; Seth, Anil; Ivans, Inese I.; Anderton, Tim; Gregersen, Dylan; Strader, Jay; Caldwell, Nelson
2015-02-01
We present central velocity dispersions, masses, mass-to-light ratios (M/Ls ), and rotation strengths for 25 Galactic globular clusters (GCs). We derive radial velocities of 1951 stars in 12 GCs from single order spectra taken with Hectochelle on the MMT telescope. To this sample we add an analysis of available archival data of individual stars. For the full set of data we fit King models to derive consistent dynamical parameters for the clusters. We find good agreement between single-mass King models and the observed radial dispersion profiles. The large, uniform sample of dynamical masses we derive enables us to examine trends of M/L with cluster mass and metallicity. The overall values of M/L and the trends with mass and metallicity are consistent with existing measurements from a large sample of M31 clusters. This includes a clear trend of increasing M/L with cluster mass and lower than expected M/Ls for the metal-rich clusters. We find no clear trend of increasing rotation with increasing cluster metallicity suggested in previous work.
On consistent kinetic and derivative interactions for gravitons
Noller, Johannes
2015-04-17
The only known fully ghost-free and consistent Lorentz-invariant kinetic term for a graviton (or indeed for any spin-2 field) is the Einstein-Hilbert term. Here we propose and investigate a new candidate family of kinetic interactions and their extensions to derivative interactions involving several spin-2 fields. These new terms generically break diffeomorphism invariance(s) and as a result can lead to the propagation of 5 degrees of freedom for a single spin-2 field â€” analogous to ghost-free Massive Gravity. We discuss under what circumstances these new terms can be used to build healthy effective field theories and in the process establish the â€˜Jordanâ€™ and â€˜Einsteinâ€™ frame pictures for Massive-, Bi- and Multi-Gravity.
THE PRODUCT CONSISTENCY TEST HOW AND WHY IT WAS DEVELOPED
Jantzen, C; Ned Bibler, N
2008-12-15
The Product Consistency Test (PCT), American Society for Testing Materials (ASTM) Standard C1285, is currently used world wide for testing glass and glass-ceramic waste forms for high level waste (HLW), low level waste (LLW), and hazardous wastes. Development of the PCT was initiated in 1986 because HLW glass waste forms required extensive characterization before actual production began and required continued characterization during production ({ge}25 years). Non-radioactive startup was in 1994 and radioactive startup was in 1996. The PCT underwent extensive development from 1986-1994 and became an ASTM consensus standard in 1994. During the extensive laboratory testing and inter- and intra-laboratory round robins using non-radioactive and radioactive glasses, the PCT was shown to be very reproducible, to yield reliable results rapidly, to distinguish between glasses of different durability and homogeneity, and to easily be performed in shielded cell facilities with radioactive samples. In 1997, the scope was broadened to include hazardous and mixed (radioactive and hazardous) waste glasses. In 2002, the scope was broadened to include glass-ceramic waste forms which are currently being recommended for second generation nuclear wastes yet to be generated in the nuclear renaissance. Since the PCT has proven useful for glass-ceramics with up to 75% ceramic component and has been used to evaluate Pu ceramic waste forms, the use of this test for other ceramic/mineral waste forms such as geopolymers, hydroceramics, and fluidized bed steam reformer mineralized product is under investigation.
IMPROVING CONSISTENCY OF PERFORMANCE ASSESSMENTS IN THE DOE COMPLEX
Seitz, R; Elmer Wilhite, E
2009-01-20
The low-level waste (LLW) performance assessment (PA) process has been traditionally focused on disposal facilities at a few United States Department of Energy (USDOE) sites and commercial disposal facilities. In recent years, there has been a dramatic increase in the scope of the use of PA-like modeling approaches, involving multiple activities, facilities, contractors and regulators. The scope now includes, for example: (1) National Environmental Policy Act (NEPA) assessments, (2) CERCLA disposal cells, (3) Waste Determinations and High-Level Waste (HLW) Closure activities, (4) Potential on-site disposal of Transuranic (TRU) waste, and (5) In-situ decommissioning (including potential use of existing facilities for disposal). The dramatic increase in the variety of activities requiring more detailed modeling has resulted in a similar increase in the potential for inconsistency in approaches both at a site and complexwide scale. This paper includes a summary of USDOE Environmental Management (EM) sponsored initiatives and activities for improved consistency. New initiatives entitled the Performance Assessment Community of Practice and Performance Assessment Assistance Team are also introduced.
ERUPTION OF A SOLAR FILAMENT CONSISTING OF TWO THREADS
Bi Yi; Jiang Yunchun; Li Haidong; Hong Junchao; Zheng Ruisheng E-mail: jyc@ynao.ac.cn
2012-10-10
The trigger and driving mechanism for the eruption of a filament consisting of two dark threads was studied with unprecedented high cadence and resolution of He II 304 A observations made by the Atmospheric Imagining Assembly (AIA) on board the Solar Dynamics Observatory (SDO) and the observations made by the Solar Magnetic Activity Research Telescope and the Extreme Ultraviolet Imager (EUVI) telescope on board the Solar Terrestrial Relations Observatory Ahead (STEREO-A). The filament was located at the periphery of the active region NOAA 11228 and erupted on 2011 June 6. At the onset of the eruption, a turbulent filament thread was found to be heated and to elongate in stride over a second one. After it rose slowly, most interestingly, the elongating thread was driven to contact and interact with the second one, and it then erupted with its southern leg being wrapped by a newly formed thread produced by the magnetic reconnection between fields carried by the two threads. Combining the observations from STEREO-A/EUVI and SDO/AIA 304 A images, the three-dimensional shape of the axis of the filament was obtained and it was found that only the southern leg of the eruptive filament underwent rotation. We suggest that the eruption was triggered by the reconnection of the turbulent filament thread and the surrounding magnetic field, and that it was mainly driven by the kink instability of the southern leg of the eruptive filament that possessed a more twisted field introduced by the reconnection-produced thread.
A consistent approach to falsifying ?CDM with rare galaxy clusters
Harrison, Ian; Hotchkiss, Shaun E-mail: shaun.hotchkiss@helsinki.fi
2013-07-01
We consider methods with which to answer the question ''is any observed galaxy cluster too unusual for ?CDM?'' After emphasising that many previous attempts to answer this question will overestimate the confidence level at which ?CDM can be ruled out, we outline a consistent approach to these rare clusters, which allows the question to be answered. We define three statistical measures, each of which are sensitive to changes in cluster populations arising from different modifications to the cosmological model. We also use these properties to define the ''equivalent mass at redshift zero'' for a cluster — the mass of an equally unusual cluster today. This quantity is independent of the observational survey in which the cluster was found, which makes it an ideal proxy for ranking the relative unusualness of clusters detected by different surveys. These methods are then used on a comprehensive sample of observed galaxy clusters and we confirm that all are less than 2? deviations from the ?CDM expectation. Whereas we have only applied our method to galaxy clusters, it is applicable to any isolated, collapsed, halo. As motivation for future surveys, we also calculate where in the mass redshift plane the rarest halo is most likely to be found, giving information as to which objects might be the most fruitful in the search for new physics.
First principles molecular dynamics without self-consistent field optimization
Souvatzis, Petros; Niklasson, Anders M. N.
2014-01-28
We present a first principles molecular dynamics approach that is based on time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field optimization. The optimization-free dynamics keeps the computational cost to a minimum and typically provides molecular trajectories that closely follow the exact Born-Oppenheimer potential energy surface. Only one single diagonalization and Hamiltonian (or Fockian) construction are required in each integration time step. The proposed dynamics is derived for a general free-energy potential surface valid at finite electronic temperatures within hybrid density functional theory. Even in the event of irregular functional behavior that may cause a dynamical instability, the optimization-free limit represents a natural starting guess for force calculations that may require a more elaborate iterative electronic ground state optimization. Our optimization-free dynamics thus represents a flexible theoretical framework for a broad and general class of ab initio molecular dynamics simulations.
Single-field consistency relations of large scale structure
Creminelli, Paolo; Noreña, Jorge; Simonovi?, Marko; Vernizzi, Filippo E-mail: jorge.norena@icc.ub.edu E-mail: filippo.vernizzi@cea.fr
2013-12-01
We derive consistency relations for the late universe (CDM and ?CDM): relations between an n-point function of the density contrast ? and an (n+1)-point function in the limit in which one of the (n+1) momenta becomes much smaller than the others. These are based on the observation that a long mode, in single-field models of inflation, reduces to a diffeomorphism since its freezing during inflation all the way until the late universe, even when the long mode is inside the horizon (but out of the sound horizon). These results are derived in Newtonian gauge, at first and second order in the small momentum q of the long mode and they are valid non-perturbatively in the short-scale ?. In the non-relativistic limit our results match with [1]. These relations are a consequence of diffeomorphism invariance; they are not satisfied in the presence of extra degrees of freedom during inflation or violation of the Equivalence Principle (extra forces) in the late universe.
Data consistency conditions for truncated fanbeam and parallel projections
Clackdoyle, Rolf; Desbat, Laurent
2015-02-15
Purpose: In image reconstruction from projections, data consistency conditions (DCCs) are mathematical relationships that express the overlap of information between ideal projections. DCCs have been incorporated in image reconstruction procedures for positron emission tomography, single photon emission computed tomography, and x-ray computed tomography (CT). Building on published fanbeam DCCs for nontruncated projections along a line, the authors recently announced new DCCs that can be applied to truncated parallel projections in classical (two-dimensional) image reconstruction. These DCCs take the form of polynomial expressions for a weighted backprojection of the projections. The purpose of this work was to present the new DCCs for truncated parallel projections, to extend these conditions to truncated fanbeam projections on a circular trajectory, to verify the conditions with numerical examples, and to present a model of how DCCs could be applied with a toy problem in patient motion estimation with truncated projections. Methods: A mathematical derivation of the new parallel DCCs was performed by substituting the underlying imaging equation into the mathematical expression for the weighted backprojection and demonstrating the resulting polynomial form. This DCC result was extended to fanbeam projections by a substitution of parallel to fanbeam variables. Ideal fanbeam projections of a simple mathematical phantom were simulated and the DCCs for these projections were evaluated by fitting polynomials to the weighted backprojection. For the motion estimation problem, a parametrized motion was simulated using a dynamic version of the mathematical phantom, and both noiseless and noisy fanbeam projections were simulated for a full circular trajectory. The fanbeam DCCs were applied to extract the motion parameters, which allowed the motion contamination to be removed from the projections. A reconstruction was performed from the corrected projections. Results: The
All-electron self-consistent G W in the Matsubara-time domain...
Office of Scientific and Technical Information (OSTI)
All-electron self-consistent G W in the Matsubara-time domain: Implementation and ... Title: All-electron self-consistent G W in the Matsubara-time domain: Implementation ...
Third minima in thorium and uranium isotopes in a self-consistent...
Office of Scientific and Technical Information (OSTI)
Third minima in thorium and uranium isotopes in a self-consistent theory Title: Third ... Sponsoring Org: USDOE Country of Publication: United States Language: English Word Cloud ...
A self-consistent phase-field approach to implicit solvation...
Office of Scientific and Technical Information (OSTI)
Publisher's Accepted Manuscript: A self-consistent phase-field approach to implicit solvation of charged molecules with Poisson-Boltzmann electrostatics This content will become...
Self-consistent determination of low-[ital Z][sub [ital a
Vahala, L.; Gerdin, G.; El Cashlan, A.G. ); Parks, P. )
1992-10-01
The ablation dynamics of LiT pellets are solved self-consistently over a modest range of parameters using a surface dissociation model. The self-consistently determined parameters are then used to modify the standard low-[ital Z] pellet penetration codes. Since LiT pellets have certain advantages over carbon [in particular, Li conditioning of the walls and T for refueling a D--T reaction], the penetration of LiT into fusion plasmas is considered.
Doubly self-consistent field theory of grafted polymers under simple shear in steady state
Suo, Tongchuan; Whitmore, Mark D.
2014-03-21
We present a generalization of the numerical self-consistent mean-field theory of polymers to the case of grafted polymers under simple shear. The general theoretical framework is presented, and then applied to three different chain models: rods, Gaussian chains, and finitely extensible nonlinear elastic (FENE) chains. The approach is self-consistent at two levels. First, for any flow field, the polymer density profile and effective potential are calculated self-consistently in a manner similar to the usual self-consistent field theory of polymers, except that the calculation is inherently two-dimensional even for a laterally homogeneous system. Second, through the use of a modified Brinkman equation, the flow field and the polymer profile are made self-consistent with respect to each other. For all chain models, we find that reasonable levels of shear cause the chains to tilt, but it has very little effect on the overall thickness of the polymer layer, causing a small decrease for rods, and an increase of no more than a few percent for the Gaussian and FENE chains. Using the FENE model, we also probe the individual bond lengths, bond correlations, and bond angles along the chains, the effects of the shear on them, and the solvent and bonded stress profiles. We find that the approximations needed within the theory for the Brinkman equation affect the bonded stress, but none of the other quantities.
Thermodynamic approach to the interpretation of self-consistent pressure profiles in a tokamak
Dyabilin, K. S.; Razumova, K. A.
2015-09-15
The phenomenon of invariable pressure profiles in tokamaks is interpreted in the framework of the thermodynamic approach suggesting that invariable self-consistent states correspond to the minimum of free energy. Solutions qualitatively consistent with the experiment are obtained under the assumption that the mechanism for the formation of self-consistent profiles is directly related to equilibrium diamagnetic currents. The dynamics of the system and specific transport phenomena, such as energy and particle pinching and a decrease in the local density under auxiliary electron cyclotron resonance heating (density pump-out), are analyzed in the vicinity of an equilibrium state characterized by a stable pressure profile. The scaling for the energy confinement time deduced from the transport model agrees qualitatively with the ITER scaling based on the analysis of experimental data obtained in many tokamaks. The possibility of using generalized Tsallis statistics to analyze pressure profiles is considered.
Statistical dynamics of classical systems: A self-consistent field approach
Grzetic, Douglas J. Wickham, Robert A.; Shi, An-Chang
2014-06-28
We develop a self-consistent field theory for particle dynamics by extremizing the functional integral representation of a microscopic Langevin equation with respect to the collective fields. Although our approach is general, here we formulate it in the context of polymer dynamics to highlight satisfying formal analogies with equilibrium self-consistent field theory. An exact treatment of the dynamics of a single chain in a mean force field emerges naturally via a functional Smoluchowski equation, while the time-dependent monomer density and mean force field are determined self-consistently. As a simple initial demonstration of the theory, leaving an application to polymer dynamics for future work, we examine the dynamics of trapped interacting Brownian particles. For binary particle mixtures, we observe the kinetics of phase separation.
Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Bjorgaard, J. A.; Kuzmenko, V.; Velizhanin, K. A.; Tretiak, S.
2015-01-22
In this study, we implement and examine three excited state solvent models in time-dependent self-consistent field methods using a consistent formalism which unambiguously shows their relationship. These are the linear response, state specific, and vertical excitation solvent models. Their effects on energies calculated with the equivalent of COSMO/CIS/AM1 are given for a set of test molecules with varying excited state charge transfer character. The resulting solvent effects are explained qualitatively using a dipole approximation. It is shown that the fundamental differences between these solvent models are reflected by the character of the calculated excitations.
A proposal for a UPC memory consistency model, v1.0
Yelick, Katherine; Bonachea, Dan; Wallace, Charles
2004-05-05
The memory consistency model in a language defines the order in which the results of write operations maybe observed through read operations. The behavior of a UPC program may depend on the timing of accesses to shared variables, so a program defines a set of possible executions, rather than a single execution. The memory consistency model constrains the set of possible executions for a given program; the user may then rely on properties that are true of all of those executions. The memory consistency model is defined in terms of the read and write operations issued by each thread in naive translation of the code, i.e., without any code transformations by the compiler, with each thread issuing operations as defined by the abstract machine defined in ISO C 5.1.2.3. A UPC compiler or run time system may perform various code transformations to improve performance, so long as they are not visible to the programmer - i.e., provided the set of externally-visible behaviors (the input/output dynamics and volatile behavior defined in ISO C 5.1.2.3) from any execution of the transformed program are identical to those of the original program executing on the abstract machine and adhering to the consistency model defined in this document.
A simple way to improve path consistency processing in interval algebra networks
Bessiere, C.
1996-12-31
Reasoning about qualitative temporal information is essential in many artificial intelligence problems. In particular, many tasks can be solved using the interval-based temporal algebra introduced by Allen (A1183). In this framework, one of the main tasks is to compute the transitive closure of a network of relations between intervals (also called path consistency in a CSP-like terminology). Almost all previous path consistency algorithms proposed in the temporal reasoning literature were based on the constraint reasoning algorithms PC-1 and PC-2 (Mac77). In this paper, we first show that the most efficient of these algorithms is the one which stays the closest to PC-2. Afterwards, we propose a new algorithm, using the idea {open_quotes}one support is sufficient{close_quotes} (as AC-3 (Mac77) does for arc consistency in constraint networks). Actually, to apply this idea, we simply changed the way composition-intersection of relations was achieved during the path consistency process in previous algorithms.
Training Reciprocity Achieves Greater Consistency, Saves Time and Money for Idaho, Other DOE Sites
Broader source: Energy.gov [DOE]
IDAHO FALLS, Idaho â€“ Contracting companies supporting EMâ€™s cleanup program at the Idaho site volunteered to be among the first to use a new DOE training reciprocity program designed to bring more consistency to health and safety training across the complex, reduce redundancy and realize savings and other efficiencies.
Self-consistency tests of large-scale dynamics parameterizations for single-column modeling
Edman, Jacob P.; Romps, David M.
2015-03-18
Large-scale dynamics parameterizations are tested numerically in cloud-resolving simulations, including a new version of the weak-pressure-gradient approximation (WPG) introduced by Edman and Romps (2014), the weak-temperature-gradient approximation (WTG), and a prior implementation of WPG. We perform a series of self-consistency tests with each large-scale dynamics parameterization, in which we compare the result of a cloud-resolving simulation coupled to WTG or WPG with an otherwise identical simulation with prescribed large-scale convergence. In self-consistency tests based on radiative-convective equilibrium (RCE; i.e., no large-scale convergence), we find that simulations either weakly coupled or strongly coupled to either WPG or WTG are self-consistent, but WPG-coupled simulations exhibit a nonmonotonic behavior as the strength of the coupling to WPG is varied. We also perform self-consistency tests based on observed forcings from two observational campaigns: the Tropical Warm Pool International Cloud Experiment (TWP-ICE) and the ARM Southern Great Plains (SGP) Summer 1995 IOP. In these tests, we show that the new version of WPG improves upon prior versions of WPG by eliminating a potentially troublesome gravity-wave resonance.
Self-consistency tests of large-scale dynamics parameterizations for single-column modeling
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Edman, Jacob P.; Romps, David M.
2015-03-18
Large-scale dynamics parameterizations are tested numerically in cloud-resolving simulations, including a new version of the weak-pressure-gradient approximation (WPG) introduced by Edman and Romps (2014), the weak-temperature-gradient approximation (WTG), and a prior implementation of WPG. We perform a series of self-consistency tests with each large-scale dynamics parameterization, in which we compare the result of a cloud-resolving simulation coupled to WTG or WPG with an otherwise identical simulation with prescribed large-scale convergence. In self-consistency tests based on radiative-convective equilibrium (RCE; i.e., no large-scale convergence), we find that simulations either weakly coupled or strongly coupled to either WPG or WTG are self-consistent, butmoreÂ Â» WPG-coupled simulations exhibit a nonmonotonic behavior as the strength of the coupling to WPG is varied. We also perform self-consistency tests based on observed forcings from two observational campaigns: the Tropical Warm Pool International Cloud Experiment (TWP-ICE) and the ARM Southern Great Plains (SGP) Summer 1995 IOP. In these tests, we show that the new version of WPG improves upon prior versions of WPG by eliminating a potentially troublesome gravity-wave resonance.Â«Â less
Self-consistent field theory based molecular dynamics with linear system-size scaling
Richters, Dorothee; Kühne, Thomas D.
2014-04-07
We present an improved field-theoretic approach to the grand-canonical potential suitable for linear scaling molecular dynamics simulations using forces from self-consistent electronic structure calculations. It is based on an exact decomposition of the grand canonical potential for independent fermions and does neither rely on the ability to localize the orbitals nor that the Hamilton operator is well-conditioned. Hence, this scheme enables highly accurate all-electron linear scaling calculations even for metallic systems. The inherent energy drift of Born-Oppenheimer molecular dynamics simulations, arising from an incomplete convergence of the self-consistent field cycle, is circumvented by means of a properly modified Langevin equation. The predictive power of the present approach is illustrated using the example of liquid methane under extreme conditions.
The consistency condition for the three-point function in dissipative single-clock inflation
Nacir, Diana LÃ³pez; Porto, Rafael A.; Zaldarriaga, Matias E-mail: rporto@ias.edu
2012-09-01
We generalize the consistency condition for the three-point function in single field inflation to the case of dissipative, multi-field, single-clock models. We use the recently introduced extension of the effective field theory of inflation that accounts for dissipative effects, to provide an explicit proof to leading (non-trivial) order in the generalized slow roll parameters and mixing with gravity scales. Our results illustrate the conditions necessary for the validity of the consistency relation in situations with many degrees of freedom relevant during inflation, namely that there is a preferred clock. Departures from this condition in forthcoming experiments would rule out not only single field but also a large class of multi-field models.
Integrated fusion simulation with self-consistent core-pedestal coupling
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Meneghini, O.; Snyder, P. B.; Smith, S. P.; Candy, J.; Staebler, G. M.; Belli, E. A.; Lao, L. L.; Park, J. M.; Green, D. L.; Elwasif, W.; et al
2016-04-20
In this study, accurate prediction of fusion performance in present and future tokamaks requires taking into account the strong interplay between core transport, pedestal structure, current profile and plasma equilibrium. An integrated modeling workflow capable of calculating the steady-state self- consistent solution to this strongly-coupled problem has been developed. The workflow leverages state-of-the-art components for collisional and turbulent core transport, equilibrium and pedestal stability. Validation against DIII-D discharges shows that the workflow is capable of robustly pre- dicting the kinetic profiles (electron and ion temperature and electron density) from the axis to the separatrix in good agreement with the experiments.moreÂ Â» An example application is presented, showing self-consistent optimization for the fusion performance of the 15 MA D-T ITER baseline scenario as functions of the pedestal density and ion effective charge Zeff.Â«Â less
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Building America Webinar Series Standardized Retrofit Packages - What Works to Meet Consistent Levels of Performance: Midwest Energy Efficiency Alliance Scott Yee March 19 th , 2014 1 Midwest Energy Efficiency Alliance (MEEA) Midwest Energy Efficiency Alliance 2 MEEA is a collaborative network whose purpose is to advance energy efficiency to support sustainable economic development and environmental preservation. Partnership for Advanced Residential Retrofit (PARR) Midwest Energy Efficiency
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Standardized Retrofit Packages - What Works to Meet Consistent Levels of Performance? Moderator: Cheryn Metzger - National Renewable Energy Laboratory Panelists: Scott Yee - Midwest Energy Efficiency Alliance Christine Liaukus - NJIT's Center for Building Knowledge Janet McIlvaine - Florida Solar Energy Center March 19, 2014 Some Housekeeping Items Two Options for Audio (select audio mode): 1. Listen through your computer. Please select the "mic and speakers" radio button on the right
McDonald, John
2014-11-01
Planck favours a negative running of the spectral index, with the likelihood being dominated by low multipoles l ?< 50 and no preference for running at higher l. A negative spectral index is also necessary for the 2- Planck upper bound on the tensor-to-scalar ratio r to be consistent with values significantly larger than 0.1. Planck has also observed a hemispherical asymmetry of the CMB power spectrum, again mostly at low multipoles. Here we consider whether the physics responsible for the hemispherical asymmetry could also account for the negative running of the spectral index and the consistency of Planck with a large value of r. A negative running of the spectral index can be generated if the hemispherical asymmetry is due to a scale- and space-dependent modulation which suppresses the CMB power spectrum at low multipoles. We show that the observed hemispherical asymmetry at low l can be generated while satisfying constraints on the asymmetry at higher l and generating a negative spectral index of the right magnitude to account for the Planck observation and to allow Planck to be consistent with a large value of r.
Examining the consistency relations describing the three-point functions involving tensors
Sreenath, V.; Sriramkumar, L. E-mail: sriram@physics.iitm.ac.in
2014-10-01
It is well known that the non-Gaussianity parameter f{sub NL} characterizing the scalar bi-spectrum can be expressed in terms of the scalar spectral index in the squeezed limit, a property that is referred to as the consistency relation. In contrast to the scalar bi-spectrum, the three-point cross-correlations involving scalars and tensors and the tensor bi-spectrum have not received adequate attention, which can be largely attributed to the fact that the tensors had remained undetected at the level of the power spectrum until very recently. The detection of the imprints of the primordial tensor perturbations by BICEP2 and its indication of a rather high tensor-to-scalar ratio, if confirmed, can open up a new window for understanding the tensor perturbations, not only at the level of the power spectrum, but also in the realm of non-Gaussianities. In this work, we consider the consistency relations associated with the three-point cross-correlations involving scalars and tensors as well as the tensor bi-spectrum in inflationary models driven by a single, canonical, scalar field. Characterizing the cross-correlations in terms of the dimensionless non-Gaussianity parameters C{sub NL}{sup R} and C{sub NL}{sup Î³} that we had introduced earlier, we express the consistency relations governing the cross-correlations as relations between these non-Gaussianity parameters and the scalar or tensor spectral indices, in a fashion similar to that of the purely scalar case. We also discuss the corresponding relation for the non-Gaussianity parameter h{sub NL} used to describe the tensor bi-spectrum. We analytically establish these consistency relations explicitly in the following two situations: a simple example involving a specific case of power law inflation and a non-trivial scenario in the so-called Starobinsky model that is governed by a linear potential with a sharp change in its slope. We also numerically verify the consistency relations in three types of inflationary
Instantaneous spatially local projective measurements are consistent in a relativistic quantum field
Lin, Shih-Yuin
2012-12-15
Suppose the postulate of measurement in quantum mechanics can be extended to quantum field theory; then a local projective measurement at some moment on an object locally coupled with a relativistic quantum field will result in a projection or collapse of the wavefunctional of the combined system defined on the whole time-slice associated with the very moment of the measurement, if the relevant degrees of freedom have nonzero correlations. This implies that the wavefunctionals in the same Hamiltonian system but defined in different reference frames would collapse on different time-slices passing through the same local event where the measurement was done. Are these post-measurement states consistent with each other? We illustrate that the quantum states of the Raine-Sciama-Grove detector-field system started with the same initial Gaussian state defined on the same initial time-slice, then collapsed by the measurements on the pointlike detectors on different time-slices in different frames, will evolve to the same state of the combined system up to a coordinate transformation when compared on the same final time-slice. Such consistency is guaranteed by the spatial locality of interactions and the general covariance in a relativistic system, together with the spatial locality of measurements and the linearity of quantum dynamics in its quantum theory. - Highlights: Black-Right-Pointing-Pointer Spatially local quantum measurements in detector-field models are studied. Black-Right-Pointing-Pointer Local quantum measurement collapses the wavefunctional on the whole time-slice. Black-Right-Pointing-Pointer In different frames wavefunctionals of a field would collapse on different time-slices. Black-Right-Pointing-Pointer States collapsed by the same measurement will be consistent on the same final slice.
Properties of hadronic systems according to the non-extensive self-consistent thermodynamics
Deppman, A.
2014-11-11
The non-extensive self-consistent theory describing the thermodynamics of hadronic systems at high temperatures is used to derive some thermodynamical quantities, as pressure, entropy, speed of sound and trace-anomaly. The calculations are free of fitting parameters, and the results are compared to lattice QCD calculations, showing a good agreement between theory and data up to temperatures around 175 MeV. Above this temperature the effects of a singularity in the partition function at T{sub o} = 192 MeV results in a divergent behaviour in respect with the lattice calculation.
Synchronization in node of complex networks consist of complex chaotic system
Wei, Qiang, E-mail: qiangweibeihua@163.com [Beihua University computer and technology College, BeiHua University, Jilin, 132021, Jilin (China); Digital Images Processing Institute of Beihua University, BeiHua University, Jilin, 132011, Jilin (China); Faculty of Electronic Information and Electrical Engineering, Dalian University of Technology, Dalian, 116024 (China); Xie, Cheng-jun [Beihua University computer and technology College, BeiHua University, Jilin, 132021, Jilin (China); Digital Images Processing Institute of Beihua University, BeiHua University, Jilin, 132011, Jilin (China); Liu, Hong-jun [School of Information Engineering, Weifang Vocational College, Weifang, 261041 (China); Li, Yan-hui [The Library, Weifang Vocational College, Weifang, 261041 (China)
2014-07-15
A new synchronization method is investigated for node of complex networks consists of complex chaotic system. When complex networks realize synchronization, different component of complex state variable synchronize up to different scaling complex function by a designed complex feedback controller. This paper change synchronization scaling function from real field to complex field for synchronization in node of complex networks with complex chaotic system. Synchronization in constant delay and time-varying coupling delay complex networks are investigated, respectively. Numerical simulations are provided to show the effectiveness of the proposed method.
Alfven-wave particle interaction in finite-dimensional self-consistent field model
Padhye, N.; Horton, W.
1998-10-09
A low-dimensional Hamiltonian model is derived for the acceleration of ions in finite amplitude Alfven waves in a finite pressure plasma sheet. The reduced low-dimensional wave-particle Hamiltonian is useful for describing the reaction of the accelerated ions on the wave amplitudes and phases through the self-consistent fields within the envelope approximation. As an example, the authors show for a single Alfven wave in the central plasma sheet of the Earth`s geotail, modeled by the linear pinch geometry called the Harris sheet, the time variation of the wave amplitude during the acceleration of fast protons.
Some exploitations of the self-consistent QRPA approach with the Gogny force
Peru, S.; Martini, M.; Dupuis, M.
2012-10-20
Fully consistent axially-symmetric-deformed quasiparticle random phase approximation calculations have been performed with the D1S Gogny force. Giant resonances in exotic nuclei as well as in deformed Mg and Si isotopes have been studied. Dipole responses have been calculated in Ne isotopes and N=16 isotones to study the existence of soft dipole modes in exotic nuclei. The same formalism has been used to describe multipole responses up to octupole in the deformed and heavy nucleus {sup 238}U. Low energy spectroscopy of nickel isotopes has been studied, revealing 0{sup +} states which display a particular structure.
Complete active space self-consistent field calculations of the vibrational band strengths for C3
Jorgensen, U.G.; Almlof, J.; Siegbahn, P.E.M.; Minnesota Univ., Minneapolis; Stockholm Universitet )
1989-08-01
Complete active space self-consistent calculations of the energy and dipole moment functions were carried out for C3 in its electronic ground state. The absorption coefficient between 0.7 and 75 microns is calculated on the basis of the vibrational band strength of transitions between the 800 lowest states with v less than or equal to (4, 39, 3). In cool carbon stars with a high C/O ratio, C3 is found to be the most prevalent of the known opacity sources. 49 refs.
Significantly Shorter Fe-S Bond in Cytochrome P450-I is Consistent with
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
Greater Reactivity Relative to Chloroperoxidase | Stanford Synchrotron Radiation Lightsource Significantly Shorter Fe-S Bond in Cytochrome P450-I is Consistent with Greater Reactivity Relative to Chloroperoxidase Monday, August 31, 2015 C-H bond activation is often considered the "holy grail" of inorganic chemists, as the ability to specifically activate C-H bonds would be one of the most used transformations in all of chemistry. Cytochrome P450s (P450s) are thiolate ligated heme
Multiple Fano interferences in a plasmonic metamolecule consisting of asymmetric metallic nanodimers
Le, Khai Q.; AlÃ¹, Andrea; Bai, Jing
2015-01-14
We theoretically explore signatures of plasmonic Fano interferences in a subwavelength plasmonic metamolecule consisting of closely packed asymmetric gold nanodimers, which lead to the possibility of generating multiple Fano resonances in the scattering spectrum. This spectral feature is attributed to the interference between bright and dark plasmonic modes sustained by the constituent nanodimers. The excited Fano dips are highly sensitive in both wavelength and amplitude to geometry and background dielectric medium. The tunability of induced Fano resonances associated with enhanced electric fields from the visible to infrared region provides promising applications, particularly in refractive index sensing, light-trapping, and photon up-converting.
Third Minima in Thorium and Uranium Isotopes in a Self-Consistent Theory
McDonnell, J. D.
2013-01-01
Background: Well-developed third minima, corresponding to strongly elongated and reflection-asymmetric shapes associated with dimolecular configurations, have been predicted in some non-self-consistent models to impact fission pathways of thorium and uranium isotopes. These predictions have guided the interpretation of resonances seen experimentally. On the other hand, self-consistent calculations consistently predict very shallow potential-energy surfaces in the third minimum region.
Purpose: We investigate the interpretation of third-minimum configurations in terms of dimolecular (cluster) states. We study the isentropic potential-energy surfaces of selected even-even thorium and uranium isotopes at several excitation energies. In order to understand the driving effects behind the presence of third minima, we study the interplay between pairing and shell effects.
Methods: We use the finite-temperature superfluid nuclear density functional theory. We consider two Skyrme energy density functionals: a traditional functional SkM and a recent functional UNEDF1 optimized for fission studies.
Results: We predict very shallow or no third minima in the potential-energy surfaces of 232Th and 232U. In the lighter Th and U isotopes with N = 136 and 138, the third minima are better developed. We show that the reflection-asymmetric configurations around the third minimum can be associated with dimolecular states involving the spherical doubly magic 132Sn and a lighter deformed Zr or Mo fragment. The potential-energy surfaces for 228,232Th and 232U at several excitation energies are presented. We also study isotopic chains to demonstrate the evolution of the depth of the third minimum with neutron number.
Conclusions: We show that the neutron shell effect that governs the existence of the dimolecular states around the third minimum is consistent with the spherical-to-deformed shape transition in the Zr andMo isotopes around N = 58.We demonstrate that the depth of
How important is self-consistency for the dDsC density dependent dispersion correction?
BrÃ©mond, Ã‰ric; Corminboeuf, ClÃ©mence; Golubev, Nikolay; Department of Chemistry, M. V. Lomonosov Moscow State University, Moscow 119991 ; Steinmann, Stephan N.
2014-05-14
The treatment of dispersion interactions is ubiquitous but computationally demanding for seamless ab initio approaches. A highly popular and simple remedy consists in correcting for the missing interactions a posteriori by adding an attractive energy term summed over all atom pairs to standard density functional approximations. These corrections were originally based on atom pairwise parameters and, hence, had a strong touch of empiricism. To overcome such limitations, we recently proposed a robust system-dependent dispersion correction, dDsC, that is computed from the electron density and that provides a balanced description of both weak inter- and intramolecular interactions. From the theoretical point of view and for the sake of increasing reliability, we here verify if the self-consistent implementation of dDsC impacts ground-state properties such as interaction energies, electron density, dipole moments, geometries, and harmonic frequencies. In addition, we investigate the suitability of the a posteriori scheme for molecular dynamics simulations, for which the analysis of the energy conservation constitutes a challenging tests. Our study demonstrates that the post-SCF approach in an excellent approximation.
Self-consistent theory of nanodomain formation on non-polar surfaces of ferroelectrics
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Morozovska, Anna N.; Obukhovskii, Vyacheslav; Fomichov, Evhen; Varenyk, O. V.; Shur, Vladimir Ya.; Kalinin, Sergei V.; Eliseev, E. A.
2016-04-28
We propose a self-consistent theoretical approach capable of describing the features of the anisotropic nanodomain formation induced by a strongly inhomogeneous electric field of a charged scanning probe microscopy tip on nonpolar cuts of ferroelectrics. We obtained that a threshold field, previously regarded as an isotropic parameter, is an anisotropic function that is specified from the polar properties and lattice pinning anisotropy of a given ferroelectric in a self-consistent way. The proposed method for the calculation of the anisotropic threshold field is not material specific, thus the field should be anisotropic in all ferroelectrics with the spontaneous polarization anisotropy alongmoreÂ Â» the main crystallographic directions. The most evident examples are uniaxial ferroelectrics, layered ferroelectric perovskites, and low-symmetry incommensurate ferroelectrics. Obtained results quantitatively describe the differences at several times in the nanodomain length experimentally observed on X and Y cuts of LiNbO3 and can give insight into the anisotropic dynamics of nanoscale polarization reversal in strongly inhomogeneous electric fields.Â«Â less
Fractional charge and spin errors in self-consistent Green’s function theory
Phillips, Jordan J. Kananenka, Alexei A.; Zgid, Dominika
2015-05-21
We examine fractional charge and spin errors in self-consistent Green’s function theory within a second-order approximation (GF2). For GF2, it is known that the summation of diagrams resulting from the self-consistent solution of the Dyson equation removes the divergences pathological to second-order Møller-Plesset (MP2) theory for strong correlations. In the language often used in density functional theory contexts, this means GF2 has a greatly reduced fractional spin error relative to MP2. The natural question then is what effect, if any, does the Dyson summation have on the fractional charge error in GF2? To this end, we generalize our previous implementation of GF2 to open-shell systems and analyze its fractional spin and charge errors. We find that like MP2, GF2 possesses only a very small fractional charge error, and consequently minimal many electron self-interaction error. This shows that GF2 improves on the critical failings of MP2, but without altering the positive features that make it desirable. Furthermore, we find that GF2 has both less fractional charge and fractional spin errors than typical hybrid density functionals as well as random phase approximation with exchange.
Jacquot, Jonathan; Colas, Laurent Corre, Yann; Goniche, Marc; Gunn, Jamie; KubiÄ, Martin; Milanesio, Daniele; Heuraux, StÃ©phane
2014-06-15
During the 2011 experimental campaign, one of the three ion cyclotron resonance heating (ICRH) antennas in the Tore Supra tokamak was equipped with a new type of Faraday screen (FS). The new design aimed at minimizing the integrated parallel electric field over long field lines as well as increasing the heat exhaust capability of the actively cooled screen. It proved to be inefficient for attenuating the radio-frequency (RF)-sheaths on the screen itself on the contrary to the heat exhaust concept that allowed operation despite higher heat fluxes on the antenna. In parallel, a new approach has been proposed to model self-consistently RF sheaths: the SSWICH (Self-consistent Sheaths and Waves for IC Heating) code. Simulations results from SSWICH coupled with the TOPICA antenna code were able to reproduce the difference between the two FS designs and part of the spatial pattern of heat loads and Langmuir probe floating potential. The poloidal pattern is a reliable result that mainly depends on the electrical design of the antenna while the radial pattern is on the contrary highly sensitive to loosely constrained parameters such as perpendicular conductivity that generates a DC current circulation from the private region inside the antenna limiters to the free scrape off layer outside these limiters. Moreover, the cantilevered bars seem to be the element in the screen design that enhanced the plasma potential.
Road Map for Studies to Produce Consistent and High Performance SRF Accelerator Structures
Ganapati Rao Myneni; John F. O’Hanlon
2007-06-20
Superconducting Radio Frequency (SRF) accelerator structures made from high purity niobium are becoming the technological choice for a large number of future accelerators and energy recovery LINAC’s (ERL). Most of the presently planned accelerators and ERL requirements will be met with some effort by the current SRF technology where accelerating gradients of about 20 MV/m can be produced on a routine basis with an acceptable yield. However, the XFEL at DESY and the planned ILC require acceleration gradients more than 28 MV/m and 35 MV/m respectively. At the recent ILC meeting at Snowmass (2005) concern was expressed regarding the wide spread in the achieved accelerator gradients and the relatively low yields. For obtaining accelerating gradients of 35 MV/m in SRF accelerator structures consistently, a deeper understanding of the causes for the spread has to be gained and advances have to be made in many scientific and high technology fields, including materials, surface and vacuum sciences, application of reliable processes and procedures, which provide contamination –free surfaces and avoid recontamination and cryogenics related technologies. In this contribution a road map for studies needed to produce consistent and high performance SRF accelerator structures from the needed materials development to clean and non-recontaminating processes and procedures will be presented.
Status and Opportunities for Improving the Consistency of Technical Reference Manuals
Jayaweera, Tina; Velonis, Aquila; Haeri, Hossein; Goldman, Charles A.; Schiller, Steven R.
2012-05-01
Across the United States, energy-efficiency program administrators rely on Technical Reference Manuals (TRMs) as sources for calculations and deemed savings values for specific, well-defined efficiency measures. TRMs play an important part in energy efficiency program planning by providing a common and consistent source for calculation of ex ante and often ex post savings. They thus help reduce energy-efficiency resource acquisition costs by obviating the need for extensive measurement and verification and lower performance risk for program administrators and implementation contractors. This paper considers the benefits of establishing region-wide or national TRMs and considers the challenges of such undertaking due to the difficulties in comparing energy savings across jurisdictions. We argue that greater consistency across TRMs in the approaches used to determine deemed savings values, with more transparency about assumptions, would allow better comparisons in savings estimates across jurisdictions as well as improve confidence in reported efficiency measure savings. To support this thesis, we review approaches for the calculation of savings for select measures in TRMs currently in use in 17 jurisdictions. The review reveals differences in the saving methodologies, technical assumptions, and input variables used for estimating deemed savings values. These differences are described and their implications are summarized, using four, common energy-efficiency measures as examples. Recommendations are then offered for establishing a uniform approach for determining deemed savings values.
Zhang, Jing-Fei; Geng, Jia-Jia; Zhang, Xin E-mail: gengjiajia163@163.com
2014-10-01
The detection of the B-mode polarization of the cosmic microwave background (CMB) by the BICEP2 experiment implies that the tensor-to-scalar ratio r should be involved in the base standard cosmology. In this paper, we extend the Î›CDM r+neutrino/dark radiation models by replacing the cosmological constant with the dynamical dark energy with constant w. Four neutrino plus dark energy models are considered, i.e., the wCDM r âˆ‘Â m{sub Î½}, wCDM r N{sub eff}, wCDM r âˆ‘Â m{sub Î½} N{sub eff}, and wCDM r N{sub eff} m{sub Î½,sterile}{sup eff} models. The current observational data considered in this paper include the Planck temperature data, the WMAP 9-year polarization data, the baryon acoustic oscillation data, the Hubble constant direct measurement data, the Planck Sunyaev-Zeldovich cluster counts data, the Planck CMB lensing data, the cosmic shear data, and the BICEP2 polarization data. We test the data consistency in the four cosmological models, and then combine the consistent data sets to perform joint constraints on the models. We focus on the constraints on the parameters w, âˆ‘Â m{sub Î½}, N{sub eff}, and m{sub Î½,sterile}{sup eff}.
A Thermodynamically-Consistent Non-Ideal Stochastic Hard-Sphere Fluid
Donev, A; Alder, B J; Garcia, A L
2009-08-03
A grid-free variant of the Direct Simulation Monte Carlo (DSMC) method is proposed, named the Isotropic DSMC (I-DSMC) method, that is suitable for simulating collision-dominated dense fluid flows. The I-DSMC algorithm eliminates all grid artifacts from the traditional DSMC algorithm and is Galilean invariant and microscopically isotropic. The stochastic collision rules in I-DSMC are modified to introduce a non-ideal structure factor that gives consistent compressibility, as first proposed in [Phys. Rev. Lett. 101:075902 (2008)]. The resulting Stochastic Hard Sphere Dynamics (SHSD) fluid is empirically shown to be thermodynamically identical to a deterministic Hamiltonian system of penetrable spheres interacting with a linear core pair potential, well-described by the hypernetted chain (HNC) approximation. We develop a kinetic theory for the SHSD fluid to obtain estimates for the transport coefficients that are in excellent agreement with particle simulations over a wide range of densities and collision rates. The fluctuating hydrodynamic behavior of the SHSD fluid is verified by comparing its dynamic structure factor against theory based on the Landau-Lifshitz Navier-Stokes equations. We also study the Brownian motion of a nano-particle suspended in an SHSD fluid and find a long-time power-law tail in its velocity autocorrelation function consistent with hydrodynamic theory and molecular dynamics calculations.
Turrell, A.E. Sherlock, M.; Rose, S.J.
2015-10-15
Large-angle Coulomb collisions allow for the exchange of a significant proportion of the energy of a particle in a single collision, but are not included in models of plasmas based on fluids, the Vlasovâ€“Fokkerâ€“Planck equation, or currently available plasma Monte Carlo techniques. Their unique effects include the creation of fast â€˜knock-onâ€™ ions, which may be more likely to undergo certain reactions, and distortions to ion distribution functions relative to what is predicted by small-angle collision only theories. We present a computational method which uses Monte Carlo techniques to include the effects of large-angle Coulomb collisions in plasmas and which self-consistently evolves distribution functions according to the creation of knock-on ions of any generation. The method is used to demonstrate ion distribution function distortions in an inertial confinement fusion (ICF) relevant scenario of the slowing of fusion products.
Self-consistent simulation of CdTe solar cells with active defects
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Brinkman, Daniel; Guo, Da; Akis, Richard; Ringhofer, Christian; Sankin, Igor; Fang, Tian; Vasileska, Dragica
2015-07-21
We demonstrate a self-consistent numerical scheme for simulating an electronic device which contains active defects. As a specific case, we consider copper defects in cadmium telluride solar cells. The presence of copper has been shown experimentally to play a crucial role in predicting device performance. The primary source of this copper is migration away from the back contact during annealing, which likely occurs predominantly along grain boundaries. We introduce a mathematical scheme for simulating this effect in 2D and explain the numerical implementation of the system. Lastly, we will give numerical results comparing our results to known 1D simulations tomoreÂ Â» demonstrate the accuracy of the solver and then show results unique to the 2D case.Â«Â less
Method for using global optimization to the estimation of surface-consistent residual statics
Reister, David B.; Barhen, Jacob; Oblow, Edward M.
2001-01-01
An efficient method for generating residual statics corrections to compensate for surface-consistent static time shifts in stacked seismic traces. The method includes a step of framing the residual static corrections as a global optimization problem in a parameter space. The method also includes decoupling the global optimization problem involving all seismic traces into several one-dimensional problems. The method further utilizes a Stochastic Pijavskij Tunneling search to eliminate regions in the parameter space where a global minimum is unlikely to exist so that the global minimum may be quickly discovered. The method finds the residual statics corrections by maximizing the total stack power. The stack power is a measure of seismic energy transferred from energy sources to receivers.
Physically consistent simulation of mesoscale chemical kinetics: The non-negative FIS-{alpha} method
Dana, Saswati, E-mail: saswatid@rishi.serc.iisc.ernet.in [Supercomputer Education and Research Centre, Indian Institute of Science, Bangalore 560012 (India); Raha, Soumyendu, E-mail: raha@serc.iisc.ernet.in [Supercomputer Education and Research Centre, Indian Institute of Science, Bangalore 560012 (India)
2011-10-01
Biochemical pathways involving chemical kinetics in medium concentrations (i.e., at mesoscale) of the reacting molecules can be approximated as chemical Langevin equations (CLE) systems. We address the physically consistent non-negative simulation of the CLE sample paths as well as the issue of non-Lipschitz diffusion coefficients when a species approaches depletion and any stiffness due to faster reactions. The non-negative Fully Implicit Stochastic {alpha} (FIS {alpha}) method in which stopped reaction channels due to depleted reactants are deleted until a reactant concentration rises again, for non-negativity preservation and in which a positive definite Jacobian is maintained to deal with possible stiffness, is proposed and analysed. The method is illustrated with the computation of active Protein Kinase C response in the Protein Kinase C pathway.
Non-perturbative and self-consistent models of neutron stars in R-squared gravity
Yazadjiev, Stoytcho S.; Doneva, Daniela D.; Kokkotas, Kostas D.; Staykov, Kalin V. E-mail: daniela.doneva@uni-tuebingen.de E-mail: kalin.v.staikov@gmail.com
2014-06-01
In the present paper we investigate non-perturbatively and self-consistently the structure of neutron stars in R-squared gravity by simultaneously solving the interior and exterior problem. The mass-radius relations are obtained for several equations of state and for wide range of the R-squared gravity parameter a. Even though the deviation from general relativity for nonzero values of a can be large, they are still comparable with the variations due to different modern realistic equations of state. That is why the current observations of the neutron star masses and radii alone can not put constraints on the value of the parameter a. We also compare our results with those obtained within the perturbative method and we discuss the differences between them.
SELF-CONSISTENT LANGEVIN SIMULATION OF COULOMB COLLISIONS IN CHARGED-PARTICLE BEAMS
J. QIANG; R. RYNE; S. HABIB
2000-05-01
In many plasma physics and charged-particle beam dynamics problems, Coulomb collisions are modeled by a Fokker-Planck equation. In order to incorporate these collisions, we present a three-dimensional parallel Langevin simulation method using a Particle-In-Cell (PIC) approach implemented on high-performance parallel computers. We perform, for the first time, a fully self-consistent simulation, in which the friction and diffusion coefficients are computed from first principles. We employ a two-dimensional domain decomposition approach within a message passing programming paradigm along with dynamic load balancing. Object oriented programming is used to encapsulate details of the communication syntax as well as to enhance reusability and extensibility. Performance tests on the SGI Origin 2000 and the Cray T3E-900 have demonstrated good scalability. Work is in progress to apply our technique to intrabeam scattering in accelerators.
Self-Consistent Multiscale Theory of Internal Wave, Mean-Flow Interactions
Holm, D.D.; Aceves, A.; Allen, J.S.; Alber, M.; Camassa, R.; Cendra, H.; Chen, S.; Duan, J.; Fabijonas, B.; Foias, C.; Fringer, O.; Gent, P.R.; Jordan, R.; Kouranbaeva, S.; Kovacic, G.; Levermore, C.D.; Lythe, G.; Lifschitz, A.; Marsden, J.E.; Margolin, L.; Newberger, P.; Olson, E.; Ratiu, T.; Shkoller, S.; Timofeyev, I.; Titi, E.S.; Wynn, S.
1999-06-03
This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at Los Alamos National Laboratory (LANL). The research reported here produced new effective ways to solve multiscale problems in nonlinear fluid dynamics, such as turbulent flow and global ocean circulation. This was accomplished by first developing new methods for averaging over random or rapidly varying phases in nonlinear systems at multiple scales. We then used these methods to derive new equations for analyzing the mean behavior of fluctuation processes coupled self consistently to nonlinear fluid dynamics. This project extends a technology base relevant to a variety of multiscale problems in fluid dynamics of interest to the Laboratory and applies this technology to those problems. The project's theoretical and mathematical developments also help advance our understanding of the scientific principles underlying the control of complex behavior in fluid dynamical systems with strong spatial and temporal internal variability.
Jin, Jinshuang; Li, Jun; Liu, Yu; Li, Xin-Qi; Yan, YiJing
2014-06-28
Beyond the second-order Born approximation, we propose an improved master equation approach to quantum transport under self-consistent Born approximation. The basic idea is to replace the free Green's function in the tunneling self-energy diagram by an effective reduced propagator under the Born approximation. This simple modification has remarkable consequences. It not only recovers the exact results for quantum transport through noninteracting systems under arbitrary voltages, but also predicts the challenging nonequilibrium Kondo effect. Compared to the nonequilibrium Green's function technique that formulates the calculation of specific correlation functions, the master equation approach contains richer dynamical information to allow more efficient studies for such as the shot noise and full counting statistics.
Self-consistent simulation of CdTe solar cells with active defects
Brinkman, Daniel; Guo, Da; Akis, Richard; Ringhofer, Christian; Sankin, Igor; Fang, Tian; Vasileska, Dragica
2015-07-21
We demonstrate a self-consistent numerical scheme for simulating an electronic device which contains active defects. As a specific case, we consider copper defects in cadmium telluride solar cells. The presence of copper has been shown experimentally to play a crucial role in predicting device performance. The primary source of this copper is migration away from the back contact during annealing, which likely occurs predominantly along grain boundaries. We introduce a mathematical scheme for simulating this effect in 2D and explain the numerical implementation of the system. Lastly, we will give numerical results comparing our results to known 1D simulations to demonstrate the accuracy of the solver and then show results unique to the 2D case.
Self-consistent simulation of CdTe solar cells with active defects
Brinkman, Daniel; Ringhofer, Christian; Guo, Da; Akis, Richard; Vasileska, Dragica; Sankin, Igor; Fang, Tian
2015-07-21
We demonstrate a self-consistent numerical scheme for simulating an electronic device which contains active defects. As a specific case, we consider copper defects in cadmium telluride solar cells. The presence of copper has been shown experimentally to play a crucial role in predicting device performance. The primary source of this copper is migration away from the back contact during annealing, which likely occurs predominantly along grain boundaries. We introduce a mathematical scheme for simulating this effect in 2D and explain the numerical implementation of the system. Finally, we will give numerical results comparing our results to known 1D simulations to demonstrate the accuracy of the solver and then show results unique to the 2D case.
A consistency relation for the CMB B-mode polarization in the squeezed limit
Kehagias, A.; Dizgah, A. Moradinezhad; Noreña, J.; Perrier, H.; Riotto, A. E-mail: Azadeh.Moradinezhad@unige.ch E-mail: Hideki.Perrier@unige.ch
2014-10-01
A large-scale temperature perturbation has a non-zero correlation with the power spectrum of B-modes of cosmological origin on short scales while the corresponding correlation is expected to be zero for B-modes sourced by galactic foregrounds. We thus compute the squeezed limit of a three-point function in which one correlates the temperature fluctuations at large scales with two polarization modes at small scales. In the particular case of the B-mode polarization we obtain a relation that connects the squeezed limit of the TBB three-point function with the cosmological B-mode power spectrum, which can be used as a consistency relation. This could in principle help to distinguish a primordial signal from that induced by inter-stellar dust.
Dynamically consistent method for mixed quantum-classical simulations: A semiclassical approach
Antipov, Sergey V.; Ye, Ziyu; Ananth, Nandini
2015-05-14
We introduce a new semiclassical (SC) framework, the Mixed Quantum-Classical Initial Value Representation (MQC-IVR), that can be tuned to reproduce existing quantum-limit and classical-limit SC approximations to quantum real-time correlation functions. Applying a modified Filinov transformation to a quantum-limit SC formulation leads to the association of a Filinov parameter with each degree of freedom in the system; varying this parameter from zero to infinity controls the extent of quantization of the corresponding mode. The resulting MQC-IVR expression provides a consistent dynamic framework for mixed quantum-classical simulations and we demonstrate its numerical accuracy in the calculation of real-time correlation functions for a model 1D system and a model 2D system over the full range of quantum- to classical-limit behaviors.
Quantum Chemistry, and Eclectic Mix: From Silicon Carbide to Size Consistency
Jamie Marie Rintelman
2004-12-19
Chemistry is a field of great breadth and variety. It is this diversity that makes for both an interesting and challenging field. My interests have spanned three major areas of theoretical chemistry: applications, method development, and method evaluation. The topics presented in this thesis are as follows: (1) a multi-reference study of the geometries and relative energies of four atom silicon carbide clusters in the gas phase; (2) the reaction of acetylene on the Si(100)-(2x1) surface; (3) an improvement to the Effective Fragment Potential (EFP) solvent model to enable the study of reactions in both aqueous and nonaqueous solution; and (4) an evaluation of the size consistency of Multireference Perturbation Theory (MRPT). In the following section, the author briefly discusses two topics central to, and present throughout, this thesis: Multi-reference methods and Quantum Mechanics/Molecular Mechanics (QM/MM) methods.
Methods for consistent forewarning of critical events across multiple data channels
Hively, Lee M.
2006-11-21
This invention teaches further method improvements to forewarn of critical events via phase-space dissimilarity analysis of data from biomedical equipment, mechanical devices, and other physical processes. One improvement involves conversion of time-serial data into equiprobable symbols. A second improvement is a method to maximize the channel-consistent total-true rate of forewarning from a plurality of data channels over multiple data sets from the same patient or process. This total-true rate requires resolution of the forewarning indications into true positives, true negatives, false positives and false negatives. A third improvement is the use of various objective functions, as derived from the phase-space dissimilarity measures, to give the best forewarning indication. A fourth improvement uses various search strategies over the phase-space analysis parameters to maximize said objective functions. A fifth improvement shows the usefulness of the method for various biomedical and machine applications.
Horowitz, Jordan M.
2015-07-28
The stochastic thermodynamics of a dilute, well-stirred mixture of chemically reacting species is built on the stochastic trajectories of reaction events obtained from the chemical master equation. However, when the molecular populations are large, the discrete chemical master equation can be approximated with a continuous diffusion process, like the chemical Langevin equation or low noise approximation. In this paper, we investigate to what extent these diffusion approximations inherit the stochastic thermodynamics of the chemical master equation. We find that a stochastic-thermodynamic description is only valid at a detailed-balanced, equilibrium steady state. Away from equilibrium, where there is no consistent stochastic thermodynamics, we show that one can still use the diffusive solutions to approximate the underlying thermodynamics of the chemical master equation.
Consistent generation and functionalization of one-dimensional cross sections for TRAC-BF1
Munoz-Cobo, J.L.; Verdu, G.; Pereira, C.; Escriva, A.; Rodenas, J. . Dept. of Chemical and Nuclear Engineering); Castrillo, F.; Serra, J. )
1994-08-01
A method of calculation of correct functionalized cross sections and diffusion coefficients for TRAC-BF1, based on the one-dimensional kinetic files of the tridimensional simulator SIMULATE-3, is developed. The method allows the user to obtain first the consistent one-dimensional cross sections, diffusion coefficients, and bucklings, which upon being inserted into TRAC-BF1 conserve the three-dimensional eigenvalues, the planar reaction rates, and the fast and thermal radially averaged fluxes at each axial node. This method also compensates for the differences between the thermal-hydraulic models of the three-dimensional simulator and the transient analysis code. The errors obtained with this method are very small.
Self-consistent electrodynamics of large-area high-frequency capacitive plasma discharge
Chen Zhigang; Rauf, Shahid; Collins, Ken
2010-10-15
Capacitively coupled plasmas (CCPs) generated using high frequency (3-30 MHz) and very high frequency (30-300 MHz) radio-frequency (rf) sources are used for many plasma processing applications including thin film etching and deposition. When chamber dimensions become commensurate with the effective rf wavelength in the plasma, electromagnetic wave effects impose a significant influence on plasma behavior. Because the effective rf wavelength in plasma depends upon both rf and plasma process conditions (e.g., rf power and gas pressure), a self-consistent model including both the rf power delivery system and the plasma discharge is highly desirable to capture a more complete physical picture of the plasma behavior. A three-dimensional model for self-consistently studying both electrodynamic and plasma dynamic behavior of large-area (Gen 10, >8 m{sup 2}) CCP is described in this paper. This model includes Maxwell's equations and transport equations for charged and neutral species, which are coupled and solved in the time domain. The complete rf plasma discharge chamber including the rf power delivery subsystem, rf feed, electrodes, and the plasma domain is modeled as an integrated system. Based on this full-wave solution model, important limitations for processing uniformity imposed by electromagnetic wave propagation effects in a large-area CCP (3.05x2.85 m{sup 2} electrode size) are studied. The behavior of H{sub 2} plasmas in such a reactor is examined from 13.56 to 200 MHz. It is shown that various rectangular harmonics of electromagnetic fields can be excited in a large-area rectangular reactor as the rf or power is increased. The rectangular harmonics can create not only center-high plasma distribution but also high plasma density at the corners and along the edges of the reactor.
A self-consistent two-fluid model of a magnetized plasma-wall transition
Gyergyek, T.; KovaÄiÄ, J.
2015-09-15
A self-consistent one-dimensional two-fluid model of the magnetized plasma-wall transition is presented. The model includes magnetic field, elastic collisions between ions and electrons, and creation/annihilation of charged particles. Two systems of differential equations are derived. The first system describes the whole magnetized plasma-wall transition region, which consists of the pre-sheath, the magnetized pre-sheath (Chodura layer), and the sheath, which is not neutral, but contains a positive space charge. The second system of equations describes only the neutral part of the plasma-wall transition regionâ€”this means only the pre-sheath and the Chodura layer, but not also the sheath. Both systems are solved numerically. The first system of equations has two singularities. The first occurs when ion velocity in the direction perpendicularly to the wall drops below the ion thermal velocity. The second occurs when the electron velocity in the direction perpendicularly to the wall exceeds the electron thermal velocity. The second system of differential equations only has one singularity, which has also been derived analytically. For finite electron to ion mass ratio, the integration of the second system always breaks down before the Bohm criterion is fulfilled. Some properties of the first system of equations are examined. It is shown that the increased collision frequency demagnetizes the plasma. On the other hand, if the magnetic field is so strong that the ion Larmor radius and the Debye length are comparable, the electron velocity in the direction perpendicularly to the wall reaches the electron thermal velocity before the ion velocity in the direction perpendicularly to the wall reaches the ion sound velocity. In this case, the integration of the model equations breaks down before the Bohm criterion is fulfilled and the sheath is formed.
Consistent satellite XCO2 retrievals from SCIAMACHY and GOSAT using the BESD algorithm
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Heymann, J.; Reuter, M.; Hilker, M.; Buchwitz, M.; Schneising, O.; Bovensmann, H.; Burrows, J. P.; Kuze, A.; Suto, H.; Deutscher, N. M.; et al
2015-02-13
Consistent and accurate long-term data sets of global atmospheric concentrations of carbon dioxide (CO2) are required for carbon cycle and climate related research. However, global data sets based on satellite observations may suffer from inconsistencies originating from the use of products derived from different satellites as needed to cover a long enough time period. One reason for inconsistencies can be the use of different retrieval algorithms. We address this potential issue by applying the same algorithm, the Bremen Optimal Estimation DOAS (BESD) algorithm, to different satellite instruments, SCIAMACHY on-board ENVISAT (March 2002â€“April 2012) and TANSO-FTS on-board GOSAT (launched in JanuarymoreÂ Â» 2009), to retrieve XCO2, the column-averaged dry-air mole fraction of CO2. BESD has been initially developed for SCIAMACHY XCO2 retrievals. Here, we present the first detailed assessment of the new GOSAT BESD XCO2 product. GOSAT BESD XCO2 is a product generated and delivered to the MACC project for assimilation into ECMWF's Integrated Forecasting System (IFS). We describe the modifications of the BESD algorithm needed in order to retrieve XCO2 from GOSAT and present detailed comparisons with ground-based observations of XCO2 from the Total Carbon Column Observing Network (TCCON). We discuss detailed comparison results between all three XCO2 data sets (SCIAMACHY, GOSAT and TCCON). The comparison results demonstrate the good consistency between the SCIAMACHY and the GOSAT XCO2. For example, we found a mean difference for daily averages of âˆ’0.60 Â± 1.56 ppm (mean difference Â± standard deviation) for GOSAT-SCIAMACHY (linear correlation coefficient r = 0.82), âˆ’0.34 Â± 1.37 ppm (r = 0.86) for GOSAT-TCCON and 0.10 Â± 1.79 ppm (r = 0.75) for SCIAMACHY-TCCON. The remaining differences between GOSAT and SCIAMACHY are likely due to non-perfect collocation (Â±2 h, 10Â° Ã— 10Â° around TCCON sites), i.e., the observed air masses are not exactly identical, but likely also
Yuan, Zhongwei; Yan, Taihong; Zheng, Weifang; Li, Xiaodong; Yang, Hui; Xian, Liang
2013-07-01
The electrochemical reduction of uranyl nitrate is a green, mild way to make uranous ions. Undivided electrolyzers whose maintenance is less but their conversion ratio and current efficiency are low, have been chosen. However, at the beginning of undivided electrolysis, high current efficiency can also be maintained. Divided electrolyzers' conversion ratio and current efficiency is much higher because the re-oxidation of uranous on anode is avoided, but their maintenance costs are more, because in radioactive environment the membrane has to be changed after several operations. In this paper, a combined method of uranous production is proposed which consists of 2 stages: undivided electrolysis (early stage) and divided electrolysis (late stage) to benefit from the advantages of both electrolysis modes. The performance of the combined method was tested. The results show that in combined mode, after 200 min long electrolysis (80 min undivided electrolysis and 120 min divided electrolysis), U(IV) yield can achieve 92.3% (500 ml feed, U 199 g/l, 72 cm{sup 2} cathode, 120 mA/cm{sup 2}). Compared with divided mode, about 1/3 working time in divided electrolyzer is reduced to achieve the same U(IV) yield. If 120 min long undivided electrolysis was taken, more than 1/2 working time can be reduced in divided electrolyzer, which means that about half of the maintenance cost can also be reduced. (authors)
Consistent Multigroup Theory Enabling Accurate Course-Group Simulation of Gen IV Reactors
Rahnema, Farzad; Haghighat, Alireza; Ougouag, Abderrafi
2013-11-29
The objective of this proposal is the development of a consistent multi-group theory that accurately accounts for the energy-angle coupling associated with collapsed-group cross sections. This will allow for coarse-group transport and diffusion theory calculations that exhibit continuous energy accuracy and implicitly treat cross- section resonances. This is of particular importance when considering the highly heterogeneous and optically thin reactor designs within the Next Generation Nuclear Plant (NGNP) framework. In such reactors, ignoring the influence of anisotropy in the angular flux on the collapsed cross section, especially at the interface between core and reflector near which control rods are located, results in inaccurate estimates of the rod worth, a serious safety concern. The scope of this project will include the development and verification of a new multi-group theory enabling high-fidelity transport and diffusion calculations in coarse groups, as well as a methodology for the implementation of this method in existing codes. This will allow for a higher accuracy solution of reactor problems while using fewer groups and will reduce the computational expense. The proposed research represents a fundamental advancement in the understanding and improvement of multi- group theory for reactor analysis.
Guy, Aurélien Bourdon, Anne Perrin, Marie-Yvonne
2015-04-15
In this work, a state-to-state vibrational and electronic collisional model is developed to investigate nonequilibrium phenomena behind a shock wave in an ionized nitrogen flow. In the ionization dynamics behind the shock wave, the electron energy budget is of key importance and it is found that the main depletion term corresponds to the electronic excitation of N atoms, and conversely the major creation terms are the electron-vibration term at the beginning, then replaced by the electron ions elastic exchange term. Based on these results, a macroscopic multi-internal-temperature model for the vibration of N{sub 2} and the electronic levels of N atoms is derived with several groups of vibrational levels of N{sub 2} and electronic levels of N with their own internal temperatures to model the shape of the vibrational distribution of N{sub 2} and of the electronic excitation of N, respectively. In this model, energy and chemistry source terms are calculated self-consistently from the rate coefficients of the state-to-state database. For the shock wave condition studied, a good agreement is observed on the ionization dynamics as well as on the atomic bound-bound radiation between the state-to-state model and the macroscopic multi-internal temperature model with only one group of vibrational levels of N{sub 2} and two groups of electronic levels of N.
SELF-CONSISTENT ION CYCLOTRON ANISOTROPY-BETA RELATION FOR SOLAR WIND PROTONS
Isenberg, Philip A.; Maruca, Bennett A.; Kasper, Justin C. E-mail: bmaruca@ssl.berkeley.edu
2013-08-20
We derive a set of self-consistent marginally stable states for a system of ion-cyclotron waves propagating parallel to the large-scale magnetic field through a homogeneous proton-electron plasma. The proton distributions and the wave dispersions are related through the condition that no further ion-cyclotron resonant particle scattering or wave growth/damping may take place. The thermal anisotropy of the protons in these states therefore defines the threshold value for triggering the proton-cyclotron anisotropy instability. A number of recent papers have noted that the anisotropy of solar wind protons at 1 AU does not seem to be limited by the proton-cyclotron anisotropy threshold, even at low plasma beta. However, this puzzle seems to be due solely to the estimation of this anisotropy threshold under the assumption that the protons have a bi-Maxwellian distribution. We note that bi-Maxwellian distributions are never marginally stable to the resonant cyclotron interaction, so these estimates do not represent physically valid thresholds. The threshold anisotropies obtained from our marginally stable states are much larger, as a function of proton parallel beta, than the bi-Maxwellian estimates, and we show that the measured data remains below these more rigorous thresholds. Thus, the results of this paper resolve the apparent contradiction presented by the solar wind anisotropy observations at 1 AU: the bi-Maxwellian anisotropies are not rigorous thresholds, and so do not limit the proton distributions in the solar wind.
Zitrin, Adi [Cahill Center for Astronomy and Astrophysics, California Institute of Technology, MS 249-17, Pasadena, CA 91125 (United States); Redlich, Matthias [Universität Heidelberg, Zentrum für Astronomie, Institut für Theoretische Astrophysik, Philosophenweg 12, D-69120 Heidelberg (Germany); Broadhurst, Tom, E-mail: adizitrin@gmail.com [Department of Theoretical Physics, University of Basque Country UPV/EHU, Bilbao (Spain)
2014-07-01
We discuss how Type Ia supernovae (SNe) strongly magnified by foreground galaxy clusters should be self-consistently treated when used in samples fitted for the cosmological parameters. While the cluster lens magnification of a SN can be well constrained from sets of multiple images of various background galaxies with measured redshifts, its value is typically dependent on the fiducial set of cosmological parameters used to construct the mass model. In such cases, one should not naively demagnify the observed SN luminosity by the model magnification into the expected Hubble diagram, which would create a bias, but instead take into account the cosmological parameters a priori chosen to construct the mass model. We quantify the effect and find that a systematic error of typically a few percent, up to a few dozen percent per magnified SN may be propagated onto a cosmological parameter fit unless the cosmology assumed for the mass model is taken into account (the bias can be even larger if the SN is lying very near the critical curves). We also simulate how such a bias propagates onto the cosmological parameter fit using the Union2.1 sample supplemented with strongly magnified SNe. The resulting bias on the deduced cosmological parameters is generally at the few percent level, if only few biased SNe are included, and increases with the number of lensed SNe and their redshift. Samples containing magnified Type Ia SNe, e.g., from ongoing cluster surveys, should readily account for this possible bias.
A self-consistent model of the lateral behavior of a twin-stripe injection laser
Kumar, T.; Ormondroyd, R.F.; Rozzi, T.E.
1986-10-01
A fully self-consistent computer model of the steady-state behavior of the zero-order lateral optical field of a GaAs twin-stripe injection laser is presented which takes into account current spreading in the p-type confining layer, the effect of lateral diffusion of carriers in the active layer, and bimolecular and stimulated radiative recombination. The results predict the lateral movement of the near field of the optical signal under asymmetric drive conditions, as observed in practice. Also calculated are the corresponding carrier and current density distributions. It is shown that the near-field zero order lateral optical field can be beam steered across the facet by only 2 ..mu..m, typically. However, the initial position of the beam can be controlled by the two-stripe currents and also the geometry of the device. For the case where I/sub s1/ approx. = I/sub s2/ the beam movement is seen to be proportional to either I/sub s1/ or I/sub s2/. The results show that beam steering is not accompanied by a negative slope to the I-L characteristics. The effect of geometry and diffusion coefficient on the value of maximum current allowed before modal instability occurs is also given.
The physical squeezed limit: consistency relations at order q{sup 2}
Creminelli, Paolo; Perko, Ashley; Senatore, Leonardo; Simonovi?, Marko; Trevisan, Gabriele E-mail: perko@stanford.edu E-mail: msimonov@sissa.it
2013-11-01
In single-field models of inflation the effect of a long mode with momentum q reduces to a diffeomorphism at zeroth and first order in q. This gives the well-known consistency relations for the n-point functions. At order q{sup 2} the long mode has a physical effect on the short ones, since it induces curvature, and we expect that this effect is the same as being in a curved FRW universe. In this paper we verify this intuition in various examples of the three-point function, whose behaviour at order q{sup 2} can be written in terms of the power spectrum in a curved universe. This gives a simple alternative understanding of the level of non-Gaussianity in single-field models. Non-Gaussianity is always parametrically enhanced when modes freeze at a physical scale k{sub ph, f} shorter than H: f{sub NL} ? (k{sub ph, f}/H){sup 2}.
Impact of Lack of Consistent Free Release Standards on Decommissioning Projects and Costs
Devgun, J. S.
2002-02-26
While the Nuclear Regulatory Commission has had specific and dose-based standards for the release of liquids and gases for a long time, there are no regulatory mechanisms in place for the release of solid bulk materials from a nuclear power plant. Even though free releases of small quantities of solid materials continue under existing guidelines from the operating plants, the regulatory void creates major difficulties for the bulk materials that result from the decommissioning of a nuclear site. Decommissioning of a commercial nuclear power plant generates large quantities of solid bulk materials such as concrete, metal, and demolition debris. Disposition of such materials has a large impact on the overall decommissioning cost. Yet, there are no clear and cost-effective alternatives for the disposal of these materials from a regulatory perspective. This paper discusses the methodologies for clearance of solid materials1, their applicability to the disposition of bulk materials, and the impact of lack of consistent free release standards on the decommissioning projects and costs.
Lebensohn, Ricardo A.; Zecevic, Miroslav; Knezevic, Marko; McCabe, Rodney J.
2015-12-15
Here, this work presents estimations of average intragranular fluctuations of lattice rotation rates in polycrystalline materials, obtained by means of the viscoplastic self-consistent (VPSC) model. These fluctuations give a tensorial measure of the trend of misorientation developing inside each single crystal grain representing a polycrystalline aggregate. We first report details of the algorithm implemented in the VPSC code to estimate these fluctuations, which are then validated by comparison with corresponding full-field calculations. Next, we present predictions of average intragranular fluctuations of lattice rotation rates for cubic aggregates, which are rationalized by comparison with experimental evidence on annealing textures of fcc and bcc polycrystals deformed in tension and compression, respectively, as well as with measured intragranular misorientation distributions in a Cu polycrystal deformed in tension. The orientation-dependent and micromechanically-based estimations of intragranular misorientations that can be derived from the present implementation are necessary to formulate sound sub-models for the prediction of quantitatively accurate deformation textures, grain fragmentation, and recrystallization textures using the VPSC approach.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Lebensohn, Ricardo A.; Zecevic, Miroslav; Knezevic, Marko; McCabe, Rodney J.
2015-12-15
Here, this work presents estimations of average intragranular fluctuations of lattice rotation rates in polycrystalline materials, obtained by means of the viscoplastic self-consistent (VPSC) model. These fluctuations give a tensorial measure of the trend of misorientation developing inside each single crystal grain representing a polycrystalline aggregate. We first report details of the algorithm implemented in the VPSC code to estimate these fluctuations, which are then validated by comparison with corresponding full-field calculations. Next, we present predictions of average intragranular fluctuations of lattice rotation rates for cubic aggregates, which are rationalized by comparison with experimental evidence on annealing textures of fccmoreÂ Â» and bcc polycrystals deformed in tension and compression, respectively, as well as with measured intragranular misorientation distributions in a Cu polycrystal deformed in tension. The orientation-dependent and micromechanically-based estimations of intragranular misorientations that can be derived from the present implementation are necessary to formulate sound sub-models for the prediction of quantitatively accurate deformation textures, grain fragmentation, and recrystallization textures using the VPSC approach.Â«Â less
On the consistency of QCBED structure factor measurements for TiO2 (Rutile)
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Jiang, Bin; Zuo, Jian -Min; Friis, Jesper; Spence, John C. H.
2003-09-16
The same Bragg reflection in TiO2 from twelve different CBED patterns (from different crystals, orientations and thicknesses) are analysed quantitatively in order to evaluate the consistency of the QCBED method for bond-charge mapping. The standard deviation in the resulting distribution of derived X-ray structure factors is found to be an order of magnitude smaller than that in conventional X-ray work, and the standard error (0.026% for FX(110)) is slightly better than obtained by the X-ray Pendellosung method applied to silicon. This is sufficiently accuracy to distinguish between atomic, covalent and ionic models of bonding. We describe the importance of extractingmoreÂ Â» experimental parameters from CCD camera characterization, and of surface oxidation and crystal shape. Thus, the current experiments show that the QCBED method is now a robust and powerful tool for low order structure factor measurement, which does not suffer from the large extinction (multiple scattering) errors which occur in inorganic X-ray crystallography, and may be applied to nanocrystals. Our results will be used to understand the role of d electrons in the chemical bonding of TiO2.Â«Â less
Marra, J
2006-01-19
The Department of Energy Office of Environmental Management (DOE/EM) plans to conduct the Plutonium Disposition Project at the Savannah River Site (SRS) to disposition excess weapons-usable plutonium. A plutonium glass waste form is a leading candidate for immobilization of the plutonium for subsequent disposition in a geologic repository. A reference glass composition (Lanthanide Borosilicate (LaBS) Frit B) was developed during the Plutonium Immobilization Program (PIP) to immobilize plutonium. A limited amount of performance testing was performed on this baseline composition before efforts to further pursue Pu disposition via a glass waste form ceased. Therefore, the objectives of this present task were to fabricate plutonium loaded LaBS Frit B glass and perform additional testing to provide near-term data that will increase confidence that LaBS glass product is suitable for disposal in the Yucca Mountain Repository. Specifically, testing was conducted in an effort to provide data to Yucca Mountain Project (YMP) personnel for use in performance assessment calculations. Plutonium containing LaBS glass with the Frit B composition with a 9.5 wt% PuO{sub 2} loading was prepared for testing. Glass was prepared to support Product Consistency Testing (PCT) at Savannah River National Laboratory (SRNL) and for additional performance testing at Argonne National Laboratory (ANL) and Pacific Northwest National Laboratory (PNNL). The glass was characterized using x-ray diffraction (XRD) and scanning electron microscopy coupled with energy dispersive spectroscopy (SEM/EDS) prior to performance testing. A series of PCTs were conducted at SRNL with varying exposed surface area and test durations. The leachates from these tests were analyzed to determine the dissolved concentrations of key elements. Acid stripping of leach vessels was performed to determine the concentration of the glass constituents that may have sorbed on the vessels during leach testing. Additionally, the
Consistent satellite XCO_{2} retrievals from SCIAMACHY and GOSAT using the BESD algorithm
Heymann, J.; Reuter, M.; Hilker, M.; Buchwitz, M.; Schneising, O.; Bovensmann, H.; Burrows, J. P.; Kuze, A.; Suto, H.; Deutscher, N. M.; Dubey, M. K.; Griffith, D. W. T.; Hase, F.; Kawakami, S.; Kivi, R.; Morino, I.; Petri, C.; Roehl, C.; Schneider, M.; Sherlock, V.; Sussmann, R.; Velazco, V. A.; Warneke, T.; Wunch, D.
2015-02-13
Consistent and accurate long-term data sets of global atmospheric concentrations of carbon dioxide (CO_{2}) are required for carbon cycle and climate related research. However, global data sets based on satellite observations may suffer from inconsistencies originating from the use of products derived from different satellites as needed to cover a long enough time period. One reason for inconsistencies can be the use of different retrieval algorithms. We address this potential issue by applying the same algorithm, the Bremen Optimal Estimation DOAS (BESD) algorithm, to different satellite instruments, SCIAMACHY on-board ENVISAT (March 2002–April 2012) and TANSO-FTS on-board GOSAT (launched in January 2009), to retrieve XCO_{2}, the column-averaged dry-air mole fraction of CO_{2}. BESD has been initially developed for SCIAMACHY XCO_{2} retrievals. Here, we present the first detailed assessment of the new GOSAT BESD XCO_{2} product. GOSAT BESD XCO_{2} is a product generated and delivered to the MACC project for assimilation into ECMWF's Integrated Forecasting System (IFS). We describe the modifications of the BESD algorithm needed in order to retrieve XCO_{2} from GOSAT and present detailed comparisons with ground-based observations of XCO_{2} from the Total Carbon Column Observing Network (TCCON). We discuss detailed comparison results between all three XCO_{2} data sets (SCIAMACHY, GOSAT and TCCON). The comparison results demonstrate the good consistency between the SCIAMACHY and the GOSAT XCO_{2}. For example, we found a mean difference for daily averages of ?0.60 ± 1.56 ppm (mean difference ± standard deviation) for GOSAT-SCIAMACHY (linear correlation coefficient r = 0.82), ?0.34 ± 1.37 ppm (r = 0.86) for GOSAT-TCCON and 0.10 ± 1.79 ppm (r = 0.75) for SCIAMACHY-TCCON. The remaining differences between GOSAT and SCIAMACHY are likely due to non
Samanta, Kousik; Yeager, Danny L.
2015-01-22
Resonances are temporarily bound states which lie in the continuum part of the Hamiltonian. If the electronic coordinates of the Hamiltonian are scaled (â€œdilatedâ€) by a complex parameter, Î· = Î±e{sup iÎ¸} (Î±, Î¸ real), then its complex eigenvalues represent the scattering states (resonant and non-resonant) while the eigenvalues corresponding to the bound states and the ionization and the excitation thresholds remain real and unmodified. These make the study of these transient species amenable to the bound state methods. We developed a quadratically convergent multiconfigurational self-consistent field method (MCSCF), a well-established bound-state technique, combined with a dilated Hamiltonian to investigate resonances. This is made possible by the adoption of a second quantization algebra suitable for a set of â€œcomplex conjugate biorthonormalâ€ spin orbitals and a modified step-length constraining algorithm to control the walk on the complex energy hypersurface while searching for the stationary point using a multidimensional Newton-Raphson scheme. We present our computational results for the {sup 2}PBe{sup âˆ’} shape resonances using two different computationally efficient methods that utilize complex scaled MCSCF (i.e., CMCSCF). These two methods are to straightforwardly use CMCSCF energy differences and to obtain energy differences using an approximation to the complex multiconfigurational electron propagator. It is found that, differing from previous computational studies by others, there are actually two {sup 2}PBe{sup âˆ’} shape resonances very close in energy. In addition, N{sub 2} resonances are examined using one of these methods.
Gonzales, Rachel M.; Daly, Don S.; Tan, Ruimin; Marks, Jeffrey R.; Zangar, Richard C.
2011-07-01
Background: Current biomarkers for breast cancer have little potential for detection. We determined if breast cancer subtypes influence circulating protein biomarkers. Methods: A sandwich-ELISA microarray platform was used to evaluate 23 candidate biomarkers in plasma samples that were obtained from subjects with either benign breast disease or invasive breast cancer. All plasma samples were collected at the time of biopsy, after a referral due to a suspicious screen (e.g., mammography). Cancer samples were evaluated based on breast cancer subtypes, as defined by the HER2 and estrogen receptor statuses. Results: Ten proteins were statistically altered in at least one breast cancer subtype, including four epidermal growth factor receptor ligands, two matrix metalloproteases, two cytokines, and two angiogenic factors. Only one cytokine, RANTES, was significantly increased (P<0.01 for each analysis) in all four subtypes, with areas under receiver operating characteristic curves (AUC) that ranged from 0.76 to 0.82, depending on cancer subtype. The best AUC values were observed for analyses that combined data from multiple biomarkers, with values ranging from 0.70 to 0.99, depending on the cancer subtype. Although the results for RANTES are consistent with previous publications, the multi-assay results need to be validated in independent sample sets. Conclusions: Different breast cancer subtypes produce distinct biomarker profiles, and circulating protein biomarkers have potential to differentiate between true and false positive screens for breast cancer. Impact: Subtype-specific biomarker panels may be useful for detecting breast cancer or as an adjunct assay to improve the accuracy of current screening methods.
Consistency check for trends in surface temperature and upper-level circulation: 1950-1992
Van Den Dool, H.M.; O'Lenic, E.A. ); Klein, W.H. )
1993-12-01
A time series of 43 years of observed monthly mean air temperature at 109 sites in the 48 contiguous US is compared to monthly mean air temperature specified from hemispheric gridded 700-mb heights. Because both upper-air and surface data have problems that may limit their use in climate change studies, this comparison could be considered a mutual consistency check. Cooling (by about 0.5[degrees]C) from 1951 to about 1970 and subsequent warming (also by 0.5[degrees]C) that continues through the present are found in both datasets, indicating that these interdecadal changes are probably real. In the last several years the specified temperatures were often colder than those observed. This prompted an investigation of whether the [open quotes]residual[close quotes] (specified minus observed) has recently been large (and negative) compared to the earlier part of the record. It was found that for the same 700-mb height field, surface temperatures were almost a degree Celsius warmer in the last few years than they were in the early 1950s, but considering the variability of the residuals over the 1950-92 period, the recent cold residuals may not yet be strikingly unusual. By comparing the full set of 109 stations to a [open quotes]clean[close quotes] subset of 24, the impact of common problems in surface data (station relocation, urbanization, etc.) was found to be quite small. The rather favorable comparison of observed surface temperatures and specified temperatures (which suffer from upper-air analysis/observation changes over the years) indicates that their respective data problems do not appear to validate their use in studies of interdecadal temperature change. 16 refs., 6 figs.
Self-consistent modeling of electrochemical strain microscopy of solid electrolytes
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Tselev, Alexander; Morozovska, Anna N.; Udod, Alexei; Eliseev, Eugene A.; Kalinin, Sergei V.
2014-10-10
Electrochemical strain microscopy (ESM) employs a strong electromechanical coupling in solid ionic conductors to map ionic transport and electrochemical processes with nanometer-scale spatial resolution. To elucidate the mechanisms of the ESM image formation, we performed self-consistent numerical modeling of the electromechanical response in solid electrolytes under the probe tip in a linear, small-signal regime using the Boltzmannâ€“Planckâ€“Nernstâ€“Einstein theory and Vegard's law while taking account of the electromigration and diffusion. We identified the characteristic time scales involved in the formation of the ESM response and found that the dynamics of the charge carriers in the tip-electrolyte system with blocking interfaces canmoreÂ Â» be described as charging of the diffuse layer at the tip-electrolyte interface through the tip contact spreading resistance. At the high frequencies used in the detection regime, the distribution of the charge carriers under the tip is governed by evanescent concentration waves generated at the tip-electrolyte interface. The ion drift length in the electric field produced by the tip determines the ESM response at high frequencies, which follows a 1/f asymptotic law. The electronic conductivity, as well as the electron transport through the electrode-electrolyte interface, do not have a significant effect on the ESM signal in the detection regime. The results indicate, however, that for typical solid electrolytes at room temperature, the ESM response originates at and contains information about the very surface layer of a sample, and the properties of the one-unit-cell-thick surface layer may significantly contribute to the ESM response, implying a high surface sensitivity and a high lateral resolution of the technique. On the other hand, it follows that a rigorous analysis of the ESM signals requires techniques that account for the discrete nature of a solid.Â«Â less
Self-consistent modeling of radio-frequency plasma generation in stellarators
Moiseenko, V. E. Stadnik, Yu. S.; Lysoivan, A. I.; Korovin, V. B.
2013-11-15
A self-consistent model of radio-frequency (RF) plasma generation in stellarators in the ion cyclotron frequency range is described. The model includes equations for the particle and energy balance and boundary conditions for Maxwell’s equations. The equation of charged particle balance takes into account the influx of particles due to ionization and their loss via diffusion and convection. The equation of electron energy balance takes into account the RF heating power source, as well as energy losses due to the excitation and electron-impact ionization of gas atoms, energy exchange via Coulomb collisions, and plasma heat conduction. The deposited RF power is calculated by solving the boundary problem for Maxwell’s equations. When describing the dissipation of the energy of the RF field, collisional absorption and Landau damping are taken into account. At each time step, Maxwell’s equations are solved for the current profiles of the plasma density and plasma temperature. The calculations are performed for a cylindrical plasma. The plasma is assumed to be axisymmetric and homogeneous along the plasma column. The system of balance equations is solved using the Crank-Nicholson scheme. Maxwell’s equations are solved in a one-dimensional approximation by using the Fourier transformation along the azimuthal and longitudinal coordinates. Results of simulations of RF plasma generation in the Uragan-2M stellarator by using a frame antenna operating at frequencies lower than the ion cyclotron frequency are presented. The calculations show that the slow wave generated by the antenna is efficiently absorbed at the periphery of the plasma column, due to which only a small fraction of the input power reaches the confinement region. As a result, the temperature on the axis of the plasma column remains low, whereas at the periphery it is substantially higher. This leads to strong absorption of the RF field at the periphery via the Landau mechanism.
Correlation consistent basis sets for actinides. I. The Th and U atoms
Peterson, Kirk A.
2015-02-21
New correlation consistent basis sets based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double- to quadruple-zeta quality for the actinide atoms thorium and uranium. Sets for valence electron correlation (5f6s6p6d), cc âˆ’ pV nZ âˆ’ PP and cc âˆ’ pV nZ âˆ’ DK3, as well as outer-core correlation (valence + 5s5p5d), cc âˆ’ pwCV nZ âˆ’ PP and cc âˆ’ pwCV nZ âˆ’ DK3, are reported (n = D, T, Q). The -PP sets are constructed in conjunction with small-core, 60-electron PPs, while the -DK3 sets utilized the 3rd-order Douglas-Kroll-Hess scalar relativistic Hamiltonian. Both series of basis sets show systematic convergence towards the complete basis set limit, both at the Hartree-Fock and correlated levels of theory, making them amenable to standard basis set extrapolation techniques. To assess the utility of the new basis sets, extensive coupled cluster composite thermochemistry calculations of ThF{sub n} (n = 2 âˆ’ 4), ThO{sub 2}, and UF{sub n} (n = 4 âˆ’ 6) have been carried out. After accurately accounting for valence and outer-core correlation, spin-orbit coupling, and even Lamb shift effects, the final 298 K atomization enthalpies of ThF{sub 4}, ThF{sub 3}, ThF{sub 2}, and ThO{sub 2} are all within their experimental uncertainties. Bond dissociation energies of ThF{sub 4} and ThF{sub 3}, as well as UF{sub 6} and UF{sub 5}, were similarly accurate. The derived enthalpies of formation for these species also showed a very satisfactory agreement with experiment, demonstrating that the new basis sets allow for the use of accurate composite schemes just as in molecular systems composed only of lighter atoms. The differences between the PP and DK3 approaches were found to increase with the change in formal oxidation state on the actinide atom, approaching 5-6 kcal/mol for the atomization enthalpies of ThF{sub 4} and ThO{sub 2}. The DKH3 atomization energy of ThO{sub 2} was calculated to be smaller than the DKH2
Cain, F.M. Jr.; Eck, J.E.
1963-05-01
A nuclear fuel element consisting of metal coated UO/sub 2/ particles dispersed in a matrix of Zircalloy and having a cladding of Zircalloy is presented. (AEC)
Consistent evaluation of GOSAT, SCIAMACHY, carbontracker, and MACC through comparisons to TCCON
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Kulawik, S. S.; Wunch, D.; O'Dell, C.; Frankenberg, C.; Reuter, M.; Oda, T.; Chevallier, F.; Sherlock, V.; Buchwitz, M.; Osterman, G.; et al
2015-06-22
Consistent validation of satellite CO2 estimates is a prerequisite for using multiple satellite CO2 measurements for joint flux inversion, and for establishing an accurate long-term atmospheric CO2 data record. We focus on validating model and satellite observation attributes that impact flux estimates and CO2 assimilation, including accurate error estimates, correlated and random errors, overall biases, biases by season and latitude, the impact of coincidence criteria, validation of seasonal cycle phase and amplitude, yearly growth, and daily variability. We evaluate dry air mole fraction (XCO2) for GOSAT (ACOS b3.5) and SCIAMACHY (BESD v2.00.08) as well as the CarbonTracker (CT2013b) simulated CO2moreÂ Â» mole fraction fields and the MACC CO2 inversion system (v13.1) and compare these to TCCON observations (GGG2014). We find standard deviations of 0.9 ppm, 0.9, 1.7, and 2.1 ppm versus TCCON for CT2013b, MACC, GOSAT, and SCIAMACHY, respectively, with the single target errors 1.9 and 0.9 times the predicted errors for GOSAT and SCIAMACHY, respectively. When satellite data are averaged and interpreted according to error2 = a2+ b2 /n (where n are the number of observations averaged, a are the systematic (correlated) errors, and b are the random (uncorrelated) errors), we find that the correlated error term a = 0.6 ppm and the uncorrelated error term b = 1.7 ppm for GOSAT and a = 1.0 ppm, b = 1.4 ppm for SCIAMACHY regional averages. Biases at individual stations have year-to-year variability of ~ 0.3 ppm, with biases larger than the TCCON predicted bias uncertainty of 0.4 ppm at many stations. Using fitting software, we find that GOSAT underpredicts the seasonal cycle amplitude in the Northern Hemisphere (NH) between 46â€“53Â° N. In the Southern Hemisphere (SH), CT2013b underestimates the seasonal cycle amplitude. Biases are calculated for 3-month intervals and indicate the months that contribute to the observed amplitude differences. The seasonal cycle phase
Consistent evaluation of GOSAT, SCIAMACHY, carbontracker, and MACC through comparisons to TCCON
Kulawik, S. S.; Wunch, D.; O'Dell, C.; Frankenberg, C.; Reuter, M.; Oda, T.; Chevallier, F.; Sherlock, V.; Buchwitz, M.; Osterman, G.; Miller, C.; Wennberg, P.; Griffith, D. W. T.; Morino, I.; Dubey, M.; Deutscher, N. M.; Notholt, J.; Hase, F.; Warneke, T.; Sussmann, R.; Robinson, J.; Strong, K.; Schneider, M.; Wolf, J.
2015-06-22
Consistent validation of satellite CO_{2} estimates is a prerequisite for using multiple satellite CO_{2} measurements for joint flux inversion, and for establishing an accurate long-term atmospheric CO_{2} data record. We focus on validating model and satellite observation attributes that impact flux estimates and CO_{2} assimilation, including accurate error estimates, correlated and random errors, overall biases, biases by season and latitude, the impact of coincidence criteria, validation of seasonal cycle phase and amplitude, yearly growth, and daily variability. We evaluate dry air mole fraction (X_{CO}_{2}) for GOSAT (ACOS b3.5) and SCIAMACHY (BESD v2.00.08) as well as the CarbonTracker (CT2013b) simulated CO_{2} mole fraction fields and the MACC CO_{2} inversion system (v13.1) and compare these to TCCON observations (GGG2014). We find standard deviations of 0.9 ppm, 0.9, 1.7, and 2.1 ppm versus TCCON for CT2013b, MACC, GOSAT, and SCIAMACHY, respectively, with the single target errors 1.9 and 0.9 times the predicted errors for GOSAT and SCIAMACHY, respectively. When satellite data are averaged and interpreted according to error^{2} = a^{2}+ b^{2} /n (where n are the number of observations averaged, a are the systematic (correlated) errors, and b are the random (uncorrelated) errors), we find that the correlated error term a = 0.6 ppm and the uncorrelated error term b = 1.7 ppm for GOSAT and a = 1.0 ppm, b = 1.4 ppm for SCIAMACHY regional averages. Biases at individual stations have year-to-year variability of ~ 0.3 ppm, with biases larger than the TCCON predicted bias uncertainty of 0.4 ppm at many stations. Using fitting software, we find that GOSAT underpredicts the seasonal cycle amplitude in the Northern Hemisphere (NH) between 46â€“53Â° N. In the Southern Hemisphere (SH), CT2013b underestimates the
Energetically consistent collisional gyrokinetics
Burby, J. W.; Brizard, A. J.; Qin, H.
2015-10-01
We present a formulation of collisional gyrokinetic theory with exact conservation laws for energy and canonical toroidal momentum. Collisions are accounted for by a nonlinear gyrokinetic Landau operator. Gyroaveraging and linearization do not destroy the operator's conservation properties. Just as in ordinary kinetic theory, the conservation laws for collisional gyrokinetic theory are selected by the limiting collisionless gyrokinetic theory. (C) 2015 AIP Publishing LLC.
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
Dams | Department of Energy Self-charging Tracking Device Monitors Fish Migration through Hydroelectric Dams Self-charging Tracking Device Monitors Fish Migration through Hydroelectric Dams August 18, 2016 - 9:45am Addthis A rainbow trout, one of several species of fish being tracked using PNNL's new injectable, self-charging acoustic fish tags. These devices allow scientists to research how fish migrate through waterways when encountering hydrokinetic dams. | Photo courtesy of PNNL A
Jaeger, E.F.; Berry, L.A.; Batchelor, D.B.; Carter, M.D.; D'Azevedo, E.; Harvey, R.W.; Myra, J.R.; D'Ippolito, D.A.; Dumont, R.J.; Smithe, D.N.; Bonoli, P.T.; Wright, J.C.
2005-09-26
Self-consistent solutions for the wave electric field and particle distribution function are calculated for ion cyclotron heating in non-Maxwellian plasmas. The all-orders wave solver AORSA is generalized to treat non-thermal velocity distributions arising from fusion reactions, neutral beam injection, and wave driven diffusion in velocity space. Quasi-linear diffusion coefficients are derived directly from the wave electric fields and used to calculate velocity distribution functions with the CQL3D Fokker-Planck code. Self-consistent results are obtained by iterating the full-wave and Fokker-Planck solutions.
Description of the yrast states in {sup 24}Mg by the self-consistent 3D-cranking model
Oi, Makito
2005-11-01
With the self-consistent 3D-cranking model, the ground-state rotational band in {sup 24}Mg is analyzed. The role of triaxial deformation is discussed, in particular in a description of the observed two I{sup {pi}}=8{sup +} states.
Rodríguez, Yeinzon; Almeida, Juan P. Beltrán; Valenzuela-Toledo, César A. E-mail: juanpbeltran@uan.edu.co
2013-04-01
We present the different consistency relations that can be seen as variations of the well known Suyama-Yamaguchi (SY) consistency relation ?{sub NL}?((6/5)f{sub NL}){sup 2}, the latter involving the levels of non-gaussianity f{sub NL} and ?{sub NL} in the primordial curvature perturbation ?. It has been (implicitly) claimed that the following variation: ?{sub NL}(k{sub 1},k{sub 3})?((6/5)){sup 2}f{sub NL}(k{sub 1})f{sub NL}(k{sub 3}), which we call ''the fourth variety'', in the collapsed (for ?{sub NL}) and squeezed (for f{sub NL}) limits is always satisfied independently of any physics; however, the proof depends sensitively on the assumption of scale-invariance (expressing this way the fourth variety of the SY consistency relation as ?{sub NL}?((6/5)f{sub NL}){sup 2}) which only applies for cosmological models involving Lorentz-invariant scalar fields (at least at tree level), leaving room for a strong violation of this variety of the consistency relation when non-trivial degrees of freedom, for instance vector fields, are in charge of the generation of the primordial curvature perturbation. With this in mind as a motivation, we explicitly state, in the first part of this work, under which conditions the SY consistency relation has been claimed to hold in its different varieties (implicitly) presented in the literature since its inception back in 2008; as a result, we show for the first time that the variety ?{sub NL}(k{sub 1},k{sub 1})?((6/5)f{sub NL}(k{sub 1})){sup 2}, which we call ''the fifth variety'', is always satisfied even when there is strong scale-dependence and high levels of statistical anisotropy as long as statistical homogeneity holds: thus, an observed violation of this specific variety would prevent the comparison between theory and observation, shaking this way the foundations of cosmology as a science. In the second part, we concern about the existence of non-trivial degrees of freedom, concretely vector fields for which the levels of non
Benes, Petr [IEAP, Czech Technical University (Czech Republic); Simkovic, Fedor [Department of Nuclear Physics and Biophysics, Comenius University, Mlynska dolina, SK-84248 Bratislava (Slovakia); Bogolyubov Laboratory of Theoretical Physics, JINR, Dubna (Russian Federation)
2009-11-09
The nuclear matrix elements M{sup 0v} of the neutrinoless double beta decay (0v{beta}{beta}-decay) are systematically evaluated using the self-consistent renormalized quasiparticle random phase approximation (SRQRPA). The residual interaction and the two-nucleon short-range correlations are derived from the charge-dependent Bonn (CD-Bonn) potential. The importance of further progress in the calculation of the 0v{beta}{beta}-decay nuclear matrix elements is stressed.
Self-Consistant Numerical Modeling of E-Cloud Driven Instability of a Bunch Train in the CERN SPS
Vay, J-L.; Furman, M.A.; Secondo, R.; Venturini, M.; Fox, J.D.; Rivetta, C.H,
2010-09-01
The simulation package WARP-POSINST was recently upgraded for handling multiple bunches and modeling concurrently the electron cloud buildup and its effect on the beam, allowing for direct self-consistent simulation of bunch trains generating, and interacting with, electron clouds. We have used the WARP-POSINST package on massively parallel supercomputers to study the growth rate and frequency patterns in space-time of the electron cloud driven transverse instability for a proton bunch train in the CERN SPS accelerator. Results suggest that a positive feedback mechanism exists between the electron buildup and the e-cloud driven transverse instability, leading to a net increase in predicted electron density. Comparisons to selected experimental data are also given. Electron clouds have been shown to trigger fast growing instabilities on proton beams circulating in the SPS and other accelerators. So far, simulations of electron cloud buildup and their effects on beam dynamics have been performed separately. This is a consequence of the large computational cost of the combined calculation due to large space and time scale disparities between the two processes. We have presented the latest improvements of the simulation package WARP-POSINST for the simulation of self-consistent ecloud effects, including mesh refinement, and generation of electrons from gas ionization and impact at the pipe walls. We also presented simulations of two consecutive bunches interacting with electrons clouds in the SPS, which included generation of secondary electrons. The distribution of electrons in front of the first beam was initialized from a dump taken from a preceding buildup calculation using the POSINST code. In this paper, we present an extension of this work where one full batch of 72 bunches is simulated in the SPS, including the entire buildup calculation and the self-consistent interaction between the bunches and the electrons. Comparisons to experimental data are also given.
Laugeman, E; Weiss, E; Chen, S; Hugo, G; Rosu, M
2014-06-01
Purpose: Evaluate and compare the cycle-to-cycle consistency of breathing patterns and their reproducibility over the course of treatment, for supine and prone positioning. Methods: Respiratory traces from 25 patients were recorded for sequential supine/prone 4DCT scans acquired prior to treatment, and during the course of the treatment (weekly or bi-weekly). For each breathing cycle, the average(AVE), end-of-exhale(EoE) and end-of-inhale( EoI) locations were identified using in-house developed software. In addition, the mean values and variations for the above quantities were computed for each breathing trace. F-tests were used to compare the cycle-to-cycle consistency of all pairs of sequential supine and prone scans. Analysis of variances was also performed using population means for AVE, EoE and EoI to quantify differences between the reproducibility of prone and supine respiration traces over the treatment course. Results: Consistency: Cycle-to-cycle variations are less in prone than supine in the pre-treatment and during-treatment scans for AVE, EoE and EoI points, for the majority of patients (differences significant at p<0.05). The few cases where the respiratory pattern had more variability in prone appeared to be random events. Reproducibility: The reproducibility of breathing patterns (supine and prone) improved as treatment progressed, perhaps due to patients becoming more comfortable with the procedure. However, variability in supine position continued to remain significantly larger than in prone (p<0.05), as indicated by the variance analysis of population means for the pretreatment and subsequent during-treatment scans. Conclusions: Prone positioning stabilizes breathing patterns in most subjects investigated in this study. Importantly, a parallel analysis of the same group of patients revealed a tendency towards increasing motion amplitude of tumor targets in prone position regardless of their size or location; thus, the choice for body positioning
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
Ion Cooling and Ejection from Two Stage Linear Quadrupole Ion Trap consisted of RFQ ion guides Kozlovskiy V.I., Filatov V. V., Shchepunov (UNIRIB, O.R.A.U. Oak Ridge, TN, USA) V. A., Brusov V. S., Pikhtelev A. R., Zelenov V. V. Introduction The primary objective of this work concerns linear quadrupole ion traps, which are commonly used to interface a continuous ion beam from an external source with a mass analyzer, requiring bunched or pulsed beams. We assume that the ions prepared for mass
Peng Peng; Liu Xiaodi; Sun, Chuansheng; Ma Jianmin; Zheng Wenjun
2009-05-15
In this study, rutile films consisting of rectangular nanorods were facilely deposited on glass substrates from strongly acid solution of TiCl{sub 4}. The highly ordered array of nanorods was realized in presence of ionic liquid (IL) of [Bmim]Br by following a hydrothermal process. In this process, Degussa P25 nanoparticles served as seeds that were pre-deposited on the substrates to facilitate the array of rutile nanorods. X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and Raman spectrum were used to characterize the obtained nanorod films. The measurements showed that the nanorods were rectangular with width of 100-200 nm and length of more than 1 {mu}m, and grew up typically along c-axis to form the arrays against the substrate. The presence of IL was found vital for the formation of rutile nanorods, and the suitable molar ratio of [Bmim]Br to TiCl{sub 4} ranged from 500:1 to 1500:1. The excessive [Bmim]Br may hinder the precipitation of rutile particles. - Graphical abstract: The rutile film consisting of rectangular nanorods is successfully deposited on glass substrate in presence of ionic liquid (IL) of [Bmim]Br. The nanorods were rectangular with width of 100-200 nm and length of more than 1 {mu}m, which grew up typically along c-axis to form the arrays against the substrate.
Toward fully self-consistent simulation of the interaction of E-Clouds and beams with WARP-POSINST
LLNL; Furman, M.A.; Furman, M.A.; Celata, C.M.; Sonnad, K.; Venturini, M.; Cohen, R.H.; Friedman, A.; Grote, D.P.; Vay, J.-L.
2012-04-09
To predict the evolution of electron clouds and their effect on the beam, the high energy physics community has relied so far on the complementary use of 'buildup' and 'single/multi-bunch instability' reduced descriptions. The former describes the evolution of electron clouds at a given location in the ring, or 'station', under the influence of prescribed beams and external fields [1], while the latter (sometimes also referred as the 'quasi-static' approximation [2]) follows the interaction between the beams and the electron clouds around the accelerator with prescribed initial distributions of electrons, assumed to be concentrated at a number of discrete 'stations' around the ring. Examples of single bunch instability codes include HEADTAIL [3], QuickPIC [4, 5], and PEHTS [6]. By contrast, a fully self-consistent approach, in which both the electron cloud and beam distributions evolve simultaneously under their mutual influence without any restriction on their relative motion, is required for modeling the interaction of high-intensity beams with electron clouds for heavy-ion beam-driven fusion and warm-dense matter science. This community has relied on the use of Particle-In-Cell (PIC) methods through the development and use of the WARP-POSINST code suite [1, 7, 8]. The development of novel numerical techniques (including adaptive mesh refinement, and a new 'drift-Lorentz' particle mover for tracking charged particles in magnetic fields using large time steps) has enabled the first application of WARP-POSINST to the fully self-consistent modeling of beams and electron clouds in high energy accelerators [9], albeit for only a few betatron oscillations. It was recently observed [10] that there exists a preferred frame of reference which minimizes the number of computer operations needed to simulate the interaction of relativistic objects. This opens the possibility of reducing the cost of fully self-consistent simulations for the interaction of ultrarelativistic
Delcey, MickaÃ«l G.; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland
2015-07-28
An efficient implementation of the state-averaged complete active space self-consistent field (SA-CASSCF) gradients employing density fitting (DF) is presented. The DF allows a reduction both in scaling and prefactors of the different steps involved. The performance of the algorithm is demonstrated on a set of molecules ranging up to an iron-Heme b complex which with its 79 atoms and 811 basis functions is to our knowledge the largest SA-CASSCF gradient computed. For smaller systems where the conventional code could still be used as a reference, both the linear response calculation and the gradient formation showed a clear timing reduction and the overall cost of a geometry optimization is typically reduced by more than one order of magnitude while the accuracy loss is negligible.
Kozlowski, Tomasz; Miller, R. Matthew; Downar, Thomas J.; Barber, Douglas A.; Joo, Han Gyu
2004-04-15
A generalized interface module was developed for coupling any thermal-hydraulic code to any spatial kinetic code. In the design used here the thermal-hydraulic and spatial kinetic codes function as independent processes and communicate using the Parallel Virtual Machine software. This approach helps maximize flexibility while minimizing modifications to the respective codes. Using this interface, the U.S. Nuclear Regulatory Commission (NRC) three-dimensional neutron kinetic code, Purdue Advanced Reactor Core Simulator (PARCS), has been coupled to the NRC system analysis codes RELAP5 and Modernized Transient Reactor Analysis Code (TRAC-M). Consistent comparison of code results for the Organization for Economic Cooperation and Development/Nuclear Energy Agency main steam line break benchmark problem using RELAP5/PARCS and TRAC-M/PARCS was made to assess code performance.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Bjorgaard, J. A.; Velizhanin, K. A.; Tretiak, S.
2015-08-06
This study describes variational energy expressions and analytical excited state energy gradients for time-dependent self-consistent field methods with polarizable solvent effects. Linear response, vertical excitation, and state-specific solventmodels are examined. Enforcing a variational ground stateenergy expression in the state-specific model is found to reduce it to the vertical excitation model. Variational excited state energy expressions are then provided for the linear response and vertical excitation models and analytical gradients are formulated. Using semiempiricalmodel chemistry, the variational expressions are verified by numerical and analytical differentiation with respect to a static external electric field. Lastly, analytical gradients are further tested by performingmoreÂ Â» microcanonical excited state molecular dynamics with p-nitroaniline.Â«Â less
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Grohs, E.; Fuller, George M.; Kishimoto, Chad T.; Paris, Mark W.
2015-05-11
In this study, we show that a self-consistent and coupled treatment of the weak decoupling, big bang nucleosynthesis, and photon decoupling epochs can be used to provide new insights and constraints on neutrino sector physics from high-precision measurements of light element abundances and Cosmic Microwave Background observables. Implications of beyond-standard-model physics in cosmology, especially within the neutrino sector, are assessed by comparing predictions against five observables: the baryon energy density, helium abundance, deuterium abundance, effective number of neutrinos, and sum of the light neutrino mass eigenstates. We give examples for constraints on dark radiation, neutrino rest mass, lepton numbers, andmoreÂ Â» scenarios for light and heavy sterile neutrinos.Â«Â less
Orlando, Roberto Erba, Alessandro; Dovesi, Roberto; De La Pierre, Marco; Zicovich-Wilson, Claudio M.
2014-09-14
Use of symmetry can dramatically reduce the computational cost (running time and memory allocation) of self-consistent-field ab initio calculations for molecular and crystalline systems. Crucial for running time is symmetry exploitation in the evaluation of one- and two-electron integrals, diagonalization of the Fock matrix at selected points in reciprocal space, reconstruction of the density matrix. As regards memory allocation, full square matrices (overlap, Fock, and density) in the Atomic Orbital (AO) basis are avoided and a direct transformation from the packed AO to the symmetry adapted crystalline orbital basis is performed, so that the largest matrix to be handled has the size of the largest sub-block in the latter basis. Quantitative examples, referring to the implementation in the CRYSTAL code, are given for high symmetry families of compounds such as carbon fullerenes and nanotubes.
Banker, J.G.; Anderson, R.C.
1975-10-21
A method and apparatus are provided for preparing a composite structure consisting of filamentary material within a metal matrix. The method is practiced by the steps of confining the metal for forming the matrix in a first chamber, heating the confined metal to a temperature adequate to effect melting thereof, introducing a stream of inert gas into the chamber for pressurizing the atmosphere in the chamber to a pressure greater than atmospheric pressure, confining the filamentary material in a second chamber, heating the confined filamentary material to a temperature less than the melting temperature of the metal, evacuating the second chamber to provide an atmosphere therein at a pressure, placing the second chamber in registry with the first chamber to provide for the forced flow of the molten metal into the second chamber to effect infiltration of the filamentary material with the molten metal, and thereafter cooling the metal infiltrated-filamentary material to form said composite structure.
Grohs, E.; Fuller, George M.; Kishimoto, Chad T.; Paris, Mark W.
2015-05-11
In this study, we show that a self-consistent and coupled treatment of the weak decoupling, big bang nucleosynthesis, and photon decoupling epochs can be used to provide new insights and constraints on neutrino sector physics from high-precision measurements of light element abundances and Cosmic Microwave Background observables. Implications of beyond-standard-model physics in cosmology, especially within the neutrino sector, are assessed by comparing predictions against five observables: the baryon energy density, helium abundance, deuterium abundance, effective number of neutrinos, and sum of the light neutrino mass eigenstates. We give examples for constraints on dark radiation, neutrino rest mass, lepton numbers, and scenarios for light and heavy sterile neutrinos.
Bjorgaard, J. A.; Velizhanin, K. A.; Tretiak, S.
2015-08-06
This study describes variational energy expressions and analytical excited state energy gradients for time-dependent self-consistent field methods with polarizable solvent effects. Linear response, vertical excitation, and state-specific solventmodels are examined. Enforcing a variational ground stateenergy expression in the state-specific model is found to reduce it to the vertical excitation model. Variational excited state energy expressions are then provided for the linear response and vertical excitation models and analytical gradients are formulated. Using semiempiricalmodel chemistry, the variational expressions are verified by numerical and analytical differentiation with respect to a static external electric field. Lastly, analytical gradients are further tested by performing microcanonical excited state molecular dynamics with p-nitroaniline.
Gazit, D; Quaglioni, S; Navratil, P
2008-12-18
The chiral low-energy constants cD and cE are constrained by means of accurate ab initio calculations of the A = 3 binding energies and, for the first time, of the triton {beta} decay. We demonstrate that these low-energy observables allow a robust determination of the two undetermined constants. The consistency of the interactions and currents in chiral effective field theory is key to this remarkable result. The two- plus three-nucleon interactions from chiral effective field theory defined by properties of the A = 2 system and the present determination of c{sub D} and c{sub E} are successful in predicting properties of the A = 3, and 4 systems.
Glover, W. J.
2014-11-07
State averaged complete active space self-consistent field (SA-CASSCF) is a workhorse for determining the excited-state electronic structure of molecules, particularly for states with multireference character; however, the method suffers from known issues that have prevented its wider adoption. One issue is the presence of discontinuities in potential energy surfaces when a state that is not included in the state averaging crosses with one that is. In this communication I introduce a new dynamical weight with spline (DWS) scheme that mimics SA-CASSCF while removing energy discontinuities due to unweighted state crossings. In addition, analytical gradients for DWS-CASSCF (and other dynamically weighted schemes) are derived for the first time, enabling energy-conserving excited-state ab initio molecular dynamics in instances where SA-CASSCF fails.
Byrnes, M.E.
1996-12-31
In an effort to reduce the cost and improve the accuracy and consistency between technical reports being written by large companies or large Federal installations, SAIC has recently developed the Centralized Document Production Network (CDPN) Software. The CDPN Software is loaded with standardized electronic document templates along with standardized site-specific background text, tables, and figures. While users across the network are able to retrieve electronic templates and site-specific background text to support their report writing activities, modifications to the network text can only be made by designated experts which are assigned individual passwords. At this time, the CDPN software is being Beta Tested by Kaiser-Hill and Rocky Mountain Remediation Services at the US Department of Energy`s Rocky Flats Plant, in addition to multiple private sector corporations.
Ma, L; Larson, D A
2015-06-15
Purpose: Target contouring for high-dose treatments such as radiosurgery of brain metastases is highly critical in eliminating marginal failure and reducing complications as shown by recent clinical studies. In order to improve contouring accuracy and practice consistency for the procedure, we introduced a self-assessed physics lab practice for the physicians-in-training. Methods: A set of commercially acquired high-precision PMMA plastic spheres were randomly embedded in a Styrofoam block and then scanned with the CT/MR via the clinical procedural imaging protocol. A group of first-year physicians-in-training (n=6) from either neurosurgery or radiation oncology department were asked to contour the scanned objects (diameter ranged from 0.4 cm to 3.8 cm). These user-defined contours were then compared with the ideal contour sets of object shape for self assessments to determine the maximum areas of the observed discrepancies and method of improvements. Results: The largest discrepancies from initial practice were consistently found to be located near the extreme longitudinal portions of the target for all the residents. Discrepancy was especially prominent when contouring small objects < 1.0 cm in diameters. For example, the mean volumes rendered from the initial contour data set differed from the ideal data set by 7.7%Â±6.6% for the participants (p> 0.23 suggesting agreement cannot be established). However, when incorporating a secondary imaging scan such as reconstructed coronal or sagittal images in a repeat practice, the agreement was dramatically improved yielding p<0.02 in agreement with the reference data set for all the participants. Conclusion: A simple physics lab revealed a common pitfall in contouring small metastatic brain tumors for radiosurgical procedures and provided a systematic tool for physicians-in-training in improving their clinical contouring skills. Dr Ma is current a board member of international stereotactic radiosurgical society.
Young, Amy V.; Wortham, Angela; Wernick, Iddo; Evans, Andrew; Ennis, Ronald D.
2011-03-01
Purpose: Accurate target delineation of the nodal volumes is essential for three-dimensional conformal and intensity-modulated radiotherapy planning for endometrial cancer adjuvant therapy. We hypothesized that atlas-based segmentation ('autocontouring') would lead to time savings and more consistent contours among physicians. Methods and Materials: A reference anatomy atlas was constructed using the data from 15 postoperative endometrial cancer patients by contouring the pelvic nodal clinical target volume on the simulation computed tomography scan according to the Radiation Therapy Oncology Group 0418 trial using commercially available software. On the simulation computed tomography scans from 10 additional endometrial cancer patients, the nodal clinical target volume autocontours were generated. Three radiation oncologists corrected the autocontours and delineated the manual nodal contours under timed conditions while unaware of the other contours. The time difference was determined, and the overlap of the contours was calculated using Dice's coefficient. Results: For all physicians, manual contouring of the pelvic nodal target volumes and editing the autocontours required a mean {+-} standard deviation of 32 {+-} 9 vs. 23 {+-} 7 minutes, respectively (p = .000001), a 26% time savings. For each physician, the time required to delineate the manual contours vs. correcting the autocontours was 30 {+-} 3 vs. 21 {+-} 5 min (p = .003), 39 {+-} 12 vs. 30 {+-} 5 min (p = .055), and 29 {+-} 5 vs. 20 {+-} 5 min (p = .0002). The mean overlap increased from manual contouring (0.77) to correcting the autocontours (0.79; p = .038). Conclusion: The results of our study have shown that autocontouring leads to increased consistency and time savings when contouring the nodal target volumes for adjuvant treatment of endometrial cancer, although the autocontours still required careful editing to ensure that the lymph nodes at risk of recurrence are properly included in the target
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
El-Atwani, O.; Norris, S. A.; Ludwig, K.; Gonderman, S.; Allain, J. P.
2015-12-16
In this study, several proposed mechanisms and theoretical models exist concerning nanostructure evolution on III-V semiconductors (particularly GaSb) via ion beam irradiation. However, making quantitative contact between experiment on the one hand and model-parameter dependent predictions from different theories on the other is usually difficult. In this study, we take a different approach and provide an experimental investigation with a range of targets (GaSb, GaAs, GaP) and ion species (Ne, Ar, Kr, Xe) to determine new parametric trends regarding nanostructure evolution. Concurrently, atomistic simulations using binary collision approximation over the same ion/target combinations were performed to determine parametric trends onmoreÂ Â» several quantities related to existing model. A comparison of experimental and numerical trends reveals that the two are broadly consistent under the assumption that instabilities are driven by chemical instability based on phase separation. Furthermore, the atomistic simulations and a survey of material thermodynamic properties suggest that a plausible microscopic mechanism for this process is an ion-enhanced mobility associated with energy deposition by collision cascades.Â«Â less
Chen, Zhaoquan; Yin, Zhixiang Chen, Minggong; Hong, Lingli; Hu, Yelin; Huang, Yourui; Xia, Guangqing; Liu, Minghai; Kudryavtsev, A. A.
2014-10-21
In present study, a pulsed lower-power microwave-driven atmospheric-pressure argon plasma jet has been introduced with the type of coaxial transmission line resonator. The plasma jet plume is with room air temperature, even can be directly touched by human body without any hot harm. In order to study ionization process of the proposed plasma jet, a self-consistent hybrid fluid model is constructed in which Maxwell's equations are solved numerically by finite-difference time-domain method and a fluid model is used to study the characteristics of argon plasma evolution. With a Guass type input power function, the spatio-temporal distributions of the electron density, the electron temperature, the electric field, and the absorbed power density have been simulated, respectively. The simulation results suggest that the peak values of the electron temperature and the electric field are synchronous with the input pulsed microwave power but the maximum quantities of the electron density and the absorbed power density are lagged to the microwave power excitation. In addition, the pulsed plasma jet excited by the local enhanced electric field of surface plasmon polaritons should be the discharge mechanism of the proposed plasma jet.
Albaugh, Alex; Demerdash, Omar; Head-Gordon, Teresa
2015-11-07
We have adapted a hybrid extended Lagrangian self-consistent field (EL/SCF) approach, developed for time reversible Born Oppenheimer molecular dynamics for quantum electronic degrees of freedom, to the problem of classical polarization. In this context, the initial guess for the mutual induction calculation is treated by auxiliary induced dipole variables evolved via a time-reversible velocity Verlet scheme. However, we find numerical instability, which is manifested as an accumulation in the auxiliary velocity variables, that in turn results in an unacceptable increase in the number of SCF cycles to meet even loose convergence tolerances for the real induced dipoles over the course of a 1 ns trajectory of the AMOEBA14 water model. By diagnosing the numerical instability as a problem of resonances that corrupt the dynamics, we introduce a simple thermostating scheme, illustrated using Berendsen weak coupling and Nose-Hoover chain thermostats, applied to the auxiliary dipole velocities. We find that the inertial EL/SCF (iEL/SCF) method provides superior energy conservation with less stringent convergence thresholds and a correspondingly small number of SCF cycles, to reproduce all properties of the polarization model in the NVT and NVE ensembles accurately. Our iEL/SCF approach is a clear improvement over standard SCF approaches to classical mutual induction calculations and would be worth investigating for application to ab initio molecular dynamics as well.
Study of self-consistent particle flows in a plasma blob with particle-in-cell simulations
Hasegawa, Hiroki Ishiguro, Seiji
2015-10-15
The self-consistent particle flows in a filamentary coherent structure along the magnetic field line in scrape-off layer (SOL) plasma (plasma blob) have been investigated by means of a three-dimensional electrostatic particle-in-cell simulation code. The presence of the spiral current system composed of the diamagnetic and parallel currents in a blob is confirmed by the particle simulation without any assumed sheath boundary models. Furthermore, the observation of the electron and ion parallel velocity distributions in a blob shows that those distributions are far from Maxwellian due to modification with the sheath formation and that the electron temperature on the higher potential side in a blob is higher than that on the lower potential side. Also, it is found that the ions on the higher potential side are accelerated more intensively along the magnetic field line than those on the lower potential side near the edge. This study indicates that particle simulations are able to provide an exact current closure to analysis of blob dynamics and will bring more accurate prediction of plasma transport in the SOL without any empirical assumptions.
Feng, Ranran; Guo, Yuan; Lu, Rong; Velarde Ruiz Esparza, Luis A.; Wang, Hongfei
2011-06-16
Tremendous progresses have been made in quantitative understanding and interpretation of the hydrogen bonding and ordering structure at the air/water interface since the first sum-frequency generation vibrational spectroscopy (SFG-VS) measurement on the neat air/water interface by Q. Du et al. in 1993 (PRL, 70, 2312-2316, 1993.). However, there are still disagreements and controversies on the consistency between the different experiment measurements and the theoretical computational results. One critical problem lies in the inconsistency between the SFG-VS intensity measurements and the recently developed SFG-VS phase spectra measurements of the neat air/water interface, which has inspired various theoretical efforts trying to understand them. In this report, the reliability of the SFG-VS intensity spectra of the neat air/water interface is to be quantitatively examined, and the sources of possible inaccuracies in the SFG-VS phase spectral measurement is to be discussed based on the non-resonant SHG phase measurement results. The conclusion is that the SFG-VS intensity spectra data from different laboratories are now quantitatively converging and in agreement with each other, and the possible inaccuracies and inconsistencies in the SFG-VS phase spectra measurements need to be carefully examined against the properly corrected phase standard.
El-Atwani, O.; Norris, S. A.; Ludwig, K.; Gonderman, S.; Allain, J. P.
2015-12-16
In this study, several proposed mechanisms and theoretical models exist concerning nanostructure evolution on III-V semiconductors (particularly GaSb) via ion beam irradiation. However, making quantitative contact between experiment on the one hand and model-parameter dependent predictions from different theories on the other is usually difficult. In this study, we take a different approach and provide an experimental investigation with a range of targets (GaSb, GaAs, GaP) and ion species (Ne, Ar, Kr, Xe) to determine new parametric trends regarding nanostructure evolution. Concurrently, atomistic simulations using binary collision approximation over the same ion/target combinations were performed to determine parametric trends on several quantities related to existing model. A comparison of experimental and numerical trends reveals that the two are broadly consistent under the assumption that instabilities are driven by chemical instability based on phase separation. Furthermore, the atomistic simulations and a survey of material thermodynamic properties suggest that a plausible microscopic mechanism for this process is an ion-enhanced mobility associated with energy deposition by collision cascades.
Bryan, Alexander M.; Cheng, Susan J.; Ashworth, Kirsti; Guenther, Alex B.; Hardiman, Brady; Bohrer, Gil; Steiner, A. L.
2015-11-01
Foliar emissions of biogenic volatile organic compounds (BVOC)dimportant precursors of tropospheric ozone and secondary organic aerosolsdvary widely by vegetation type. Modeling studies to date typi-cally represent the canopy as a single dominant tree type or a blend of tree types, yet many forests are diverse with trees of varying height. To assess the sensitivity of biogenic emissions to tree height vari-ation, we compare two 1-D canopy model simulations in which BVOC emission potentials are homo-geneous or heterogeneous with canopy depth. The heterogeneous canopy emulates the mid-successional forest at the University of Michigan Biological Station (UMBS). In this case, high-isoprene-emitting fo-liage (e.g., aspen and oak) is constrained to the upper canopy, where higher sunlight availability increases the light-dependent isoprene emission, leading to 34% more isoprene and its oxidation products as compared to the homogeneous simulation. Isoprene declines from aspen mortality are 10% larger when heterogeneity is considered. Overall, our results highlight the importance of adequately representing complexities of forest canopy structure when simulating light-dependent BVOC emissions and chemistry.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Meehan, Timothy D.; Gratton, Claudio
2015-10-27
During 2007, counties across the Midwestern US with relatively high levels of landscape simplification (i.e., widespread replacement of seminatural habitats with cultivated crops) had relatively high crop-pest abundances which, in turn, were associated with relatively high insecticide application. These results suggested a positive relationship between landscape simplification and insecticide use, mediated by landscape effects on crop pests or their natural enemies. A follow-up study, in the same region but using different statistical methods, explored the relationship between landscape simplification and insecticide use between 1987 and 2007, and concluded that the relationship varied substantially in sign and strength across years. Here,moreÂ Â» we explore this relationship from 1997 through 2012, using a single dataset and two different analytical approaches. We demonstrate that, when using ordinary least squares (OLS) regression, the relationship between landscape simplification and insecticide use is, indeed, quite variable over time. However, the residuals from OLS models show strong spatial autocorrelation, indicating spatial structure in the data not accounted for by explanatory variables, and violating a standard assumption of OLS. When modeled using spatial regression techniques, relationships between landscape simplification and insecticide use were consistently positive between 1997 and 2012, and model fits were dramatically improved. We argue that spatial regression methods are more appropriate for these data, and conclude that there remains compelling correlative support for a link between landscape simplification and insecticide use in the Midwestern US. We discuss the limitations of inference from this and related studies, and suggest improved data collection campaigns for better understanding links between landscape structure, crop-pest pressure, and pest-management practices.Â«Â less
Meehan, Timothy D.; Gratton, Claudio
2015-10-27
During 2007, counties across the Midwestern US with relatively high levels of landscape simplification (i.e., widespread replacement of seminatural habitats with cultivated crops) had relatively high crop-pest abundances which, in turn, were associated with relatively high insecticide application. These results suggested a positive relationship between landscape simplification and insecticide use, mediated by landscape effects on crop pests or their natural enemies. A follow-up study, in the same region but using different statistical methods, explored the relationship between landscape simplification and insecticide use between 1987 and 2007, and concluded that the relationship varied substantially in sign and strength across years. Here, we explore this relationship from 1997 through 2012, using a single dataset and two different analytical approaches. We demonstrate that, when using ordinary least squares (OLS) regression, the relationship between landscape simplification and insecticide use is, indeed, quite variable over time. However, the residuals from OLS models show strong spatial autocorrelation, indicating spatial structure in the data not accounted for by explanatory variables, and violating a standard assumption of OLS. When modeled using spatial regression techniques, relationships between landscape simplification and insecticide use were consistently positive between 1997 and 2012, and model fits were dramatically improved. We argue that spatial regression methods are more appropriate for these data, and conclude that there remains compelling correlative support for a link between landscape simplification and insecticide use in the Midwestern US. We discuss the limitations of inference from this and related studies, and suggest improved data collection campaigns for better understanding links between landscape structure, crop-pest pressure, and pest-management practices.
Patton, T; Du, K; Bayouth, J; Christensen, G; Reinhardt, J
2014-06-15
Purpose: Four-dimensional computed tomography (4DCT) can be used to evaluate longitudinal changes in pulmonary function. The sensitivity of such measurements to identify function change may be improved with reproducible breathing patterns. The purpose of this study was to determine if inhale was more consistent than exhale, i.e., lung expansion during inhalation compared to lung contraction during exhalation. Methods: Repeat 4DCT image data acquired within a short time interval from 8 patients. Using a tissue volume preserving deformable image registration algorithm, Jacobian ventilation maps in two scanning sessions were computed and compared on the same coordinate for reproducibility analysis. Equivalent lung volumes (ELV) were used for 5 subjects and equivalent title volumes (ETV) for the 3 subjects who experienced a baseline shift between scans. In addition, gamma pass rate was calculated from a modified gamma index evaluation between two ventilation maps, using acceptance criterions of 2mm distance-to-agreement and 5% ventilation difference. The gamma pass rates were then compared using paired t-test to determine if there was a significant difference. Results: Inhalation was more reproducible than exhalation. In the 5 ELV subjects 78.5% of the lung voxels met the gamma criteria for expansion during inhalation when comparing the two scans, while significantly fewer (70.9% of the lung voxels) met the gamma criteria for contraction during exhalation (p = .027). In the 8 total subjects analyzed the average gamma pass rate for expansion during inhalation was 75.2% while for contraction during exhalation it was 70.3%; which trended towards significant (p = .064). Conclusion: This work implies inhalation is more reproducible than exhalation, when equivalent respiratory volumes are considered. The reason for this difference is unknown. Longitudinal investigation of pulmonary function change based on inhalation images appears appropriate for Jacobian-based measure of
Gamayunov, Konstantin V.; Zhang Ming; Rassoul, Hamid K.; Pogorelov, Nikolai V.; Heerikhuisen, Jacob
2012-09-20
A self-consistent model of the interstellar pickup protons, the slab component of the Alfvenic turbulence, and core solar wind (SW) protons is presented for r {>=} 1 along with the initial results of and comparison with the Voyager 2 (V2) observations. Two kinetic equations are used for the pickup proton distribution and Alfvenic power spectral density, and a third equation governs SW temperature including source due to the Alfven wave energy dissipation. A fraction of the pickup proton free energy, f{sub D} , which is actually released in the waveform during isotropization, is taken from the quasi-linear consideration without preexisting turbulence, whereas we use observations to specify the strength of the large-scale driving, C{sub sh}, for turbulence. The main conclusions of our study can be summarized as follows. (1) For C{sub sh} Almost-Equal-To 1-1.5 and f{sub D} Almost-Equal-To 0.7-1, the model slab component agrees well with the V2 observations of the total transverse magnetic fluctuations starting from {approx}8 AU. This indicates that the slab component at low-latitudes makes up a majority of the transverse magnetic fluctuations beyond 8-10 AU. (2) The model core SW temperature agrees well with the V2 observations for r {approx}> 20 AU if f{sub D} Almost-Equal-To 0.7-1. (3) A combined effect of the Wentzel-Kramers-Brillouin attenuation, large-scale driving, and pickup proton generated waves results in the energy sink in the region r {approx}< 10 AU, while wave energy is pumped in the turbulence beyond 10 AU. Without energy pumping, the nonlinear energy cascade is suppressed for r {approx}< 10 AU, supplying only a small energy fraction into the k-region of dissipation by the core SW protons. A similar situation takes place for the two-dimensional turbulence. (4) The energy source due to the resonant Alfven wave damping by the core SW protons is small at heliocentric distances r {approx}< 10 AU for both the slab and the two-dimensional turbulent components
Guest, Geoffrey Bright, Ryan M. Cherubini, Francesco Strømman, Anders H.
2013-11-15
resource and carbon storage options considered indicates that more accurate accounting will require case-specific factors derived following the methodological guidelines provided in this and recent manuscripts. -- Highlights: • Climate impacts of stored biogenic carbon (bio-C) are consistently quantified. • Temporary storage of bio-C does not always equate to a climate cooling impact. • 1 unit of bio-C stored over a time horizon does not always equate to ? 1 unit CO{sub 2}eq. • Discrepancies of climate change impact quantification in literature are clarified.
EOS Interpolation and Thermodynamic Consistency
Gammel, J. Tinka
2015-11-16
As discussed in LA-UR-08-05451, the current interpolator used by Grizzly, OpenSesame, EOSPAC, and similar routines is the rational function interpolator from Kerley. While the rational function interpolator is well-suited for interpolation on sparse grids with logarithmic spacing and it preserves monotonicity in 1-d, it has some known problems.
Inakura, Tsunenori; Nakatsukasa, Takashi; Yabana, Kazuhiro
2009-05-04
We undertake a systematic calculation on electric dipole responses of even-even nuclei for a wide mass region employing a fully self-consistent Hartree-Fock plus RPA approach. For an easy implementation of the fully self-consistent calculation, the finite amplitude method which we have proposed recently is employed. We calculated dipole responses in Cartesian mesh representation, which can deal with deformed nuclei but does not include pairing correlation. The calculated results show reasonable agreement for heavy nuclei while the average excitation energy are underestimated for light nuclei. The systematic calculation have reached Nickel isotopes. We show a compilation of calculated peak energies of giant dipole resonances.
Dahms, Rainer N.
2014-12-31
The fidelity of Gradient Theory simulations depends on the accuracy of saturation properties and influence parameters, and require equations of state (EoS) which exhibit a fundamentally consistent behavior in the two-phase regime. Widely applied multi-parameter EoS, however, are generally invalid inside this region. Hence, they may not be fully suitable for application in concert with Gradient Theory despite their ability to accurately predict saturation properties. The commonly assumed temperature-dependence of pure component influence parameters usually restricts their validity to subcritical temperature regimes. This may distort predictions for general multi-component interfaces where temperatures often exceed the critical temperature of vapor phase components. Then, the calculation of influence parameters is not well defined. In this paper, one of the first studies is presented in which Gradient Theory is combined with a next-generation Helmholtz energy EoS which facilitates fundamentally consistent calculations over the entire two-phase regime. Illustrated on pentafluoroethane as an example, reference simulations using this method are performed. They demonstrate the significance of such high-accuracy and fundamentally consistent calculations for the computation of interfacial properties. These reference simulations are compared to corresponding results from cubic PR EoS, widely-applied in combination with Gradient Theory, and mBWR EoS. The analysis reveals that neither of those two methods succeeds to consistently capture the qualitative distribution of obtained key thermodynamic properties in Gradient Theory. Furthermore, a generalized expression of the pure component influence parameter is presented. This development is informed by its fundamental definition based on the direct correlation function of the homogeneous fluid and by presented high-fidelity simulations of interfacial density profiles. As a result, the new model preserves the accuracy of previous
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Dahms, Rainer N.
2014-12-31
The fidelity of Gradient Theory simulations depends on the accuracy of saturation properties and influence parameters, and require equations of state (EoS) which exhibit a fundamentally consistent behavior in the two-phase regime. Widely applied multi-parameter EoS, however, are generally invalid inside this region. Hence, they may not be fully suitable for application in concert with Gradient Theory despite their ability to accurately predict saturation properties. The commonly assumed temperature-dependence of pure component influence parameters usually restricts their validity to subcritical temperature regimes. This may distort predictions for general multi-component interfaces where temperatures often exceed the critical temperature of vapor phasemoreÂ Â» components. Then, the calculation of influence parameters is not well defined. In this paper, one of the first studies is presented in which Gradient Theory is combined with a next-generation Helmholtz energy EoS which facilitates fundamentally consistent calculations over the entire two-phase regime. Illustrated on pentafluoroethane as an example, reference simulations using this method are performed. They demonstrate the significance of such high-accuracy and fundamentally consistent calculations for the computation of interfacial properties. These reference simulations are compared to corresponding results from cubic PR EoS, widely-applied in combination with Gradient Theory, and mBWR EoS. The analysis reveals that neither of those two methods succeeds to consistently capture the qualitative distribution of obtained key thermodynamic properties in Gradient Theory. Furthermore, a generalized expression of the pure component influence parameter is presented. This development is informed by its fundamental definition based on the direct correlation function of the homogeneous fluid and by presented high-fidelity simulations of interfacial density profiles. As a result, the new model preserves the accuracy of
Fox, K. M.; Edwards, T. B.; Riley, W. T.; Best, D. R.
2015-09-03
In this report, the Savannah River National Laboratory provides chemical analyses and Product Consistency Test (PCT) results for several simulated low activity waste (LAW) glasses (designated as the January, March, and April 2015 LAW glasses) fabricated by the Pacific Northwest National Laboratory. The results of these analyses will be used as part of efforts to revise or extend the validation regions of the current Hanford Waste Treatment and Immobilization Plant glass property models to cover a broader span of waste compositions.
Fox, K. M.; Edwards, T. B.; Best, D. R.
2015-07-07
In this report, the Savannah River National Laboratory provides chemical analyses and Product Consistency Test (PCT) results for several simulated low activity waste (LAW) glasses (designated as the August and October 2014 LAW glasses) fabricated by the Pacific Northwest National Laboratory. The results of these analyses will be used as part of efforts to revise or extend the validation regions of the current Hanford Waste Treatment and Immobilization Plant glass property models to cover a broader span of waste compositions.
Neradilek, Moni Blazej; Polissar, Nayak; Einstein, Daniel R.; Glenny, Robb W.; Minard, Kevin R.; Carson, James P.; Jiao, Xiangmin; Jacob, Rick E.; Cox, Timothy C.; Postlewait, Ed; Corley, Richard A.
2012-06-01
We examine a previously published branch-based approach to modeling airway diameters that is predicated on the assumption of self-consistency across all levels of the tree. We mathematically formulate this assumption, propose a method to test it and develop a more general model to be used when the assumption is violated. We discuss the effect of measurement error on the estimated models and propose methods that account for it. The methods are illustrated on data from MRI and CT images of silicone casts of two rats, two normal monkeys and one ozone-exposed monkey. Our results showed substantial departures from self-consistency in all five subjects. When departures from selfconsistency exist we do not recommend using the self-consistency model, even as an approximation, as we have shown that it may likely lead to an incorrect representation of the diameter geometry. Measurement error has an important impact on the estimated morphometry models and needs to be accounted for in the analysis.
Kocharovsky, V. V.; Kocharovsky, VI. V.; Tarasov, S. V.; Martyanov, V. Ju.
2015-08-15
Widespread use of a broken-power-law description of the spectra of synchrotron emission of various plasma objects requires an analysis of origin and a proper interpretation of spectral components. We show that, for a self-consistent magnetic configuration in a collisionless plasma, these components may be angle-dependent according to an anisotropic particle momentum distribution and may have no counterparts in a particle energy distribution. That has never been studied analytically and is in contrast to a usual model of synchrotron radiation, assuming an external magnetic field and a particle ensemble with isotropic momentum distribution. We demonstrate that for the wide intervals of observation angle the power-law spectra and, in particular, the positions and number of spectral breaks may be essentially different for the cases of the self-consistent and not-self-consistent magnetic fields in current structures responsible for the synchrotron radiation of the ensembles of relativistic particles with the multi-power-law energy distributions.
Waldhoff, Stephanie T.; Martinich, Jeremy; Sarofim, Marcus; DeAngelo, B. J.; McFarland, Jim; Jantarasami, Lesley; Shouse, Kate C.; Crimmins, Allison; Ohrel, Sara; Li, Jia
2015-07-01
The Climate Change Impacts and Risk Analysis (CIRA) modeling exercise is a unique contribution to the scientific literature on climate change impacts, economic damages, and risk analysis that brings together multiple, national-scale models of impacts and damages in an integrated and consistent fashion to estimate climate change impacts, damages, and the benefits of greenhouse gas (GHG) mitigation actions in the United States. The CIRA project uses three consistent socioeconomic, emissions, and climate scenarios across all models to estimate the benefits of GHG mitigation policies: a Business As Usual (BAU) and two policy scenarios with radiative forcing (RF) stabilization targets of 4.5 W/m2 and 3.7 W/m2 in 2100. CIRA was also designed to specifically examine the sensitivity of results to uncertainties around climate sensitivity and differences in model structure. The goals of CIRA project are to 1) build a multi-model framework to produce estimates of multiple risks and impacts in the U.S., 2) determine to what degree risks and damages across sectors may be lowered from a BAU to policy scenarios, 3) evaluate key sources of uncertainty along the causal chain, and 4) provide information for multiple audiences and clearly communicate the risks and damages of climate change and the potential benefits of mitigation. This paper describes the motivations, goals, and design of the CIRA modeling exercise and introduces the subsequent papers in this special issue.
Johnson, S. G.; Adamic, M. L.: DiSanto, T.; Warren, A. R.; Cummings, D. G.; Foulkrod, L.; Goff, K. M.
1999-11-11
The ceramic waste form produced from the electrometallurgical treatment of sodium bonded spent fuel from the Experimental Breeder Reactor-II was tested using two immersion tests with separate and distinct purposes. The product consistency test is used to assess the consistency of the waste forms produced and thus is an indicator of a well-controlled process. The toxicity characteristic leaching procedure is used to determine whether a substance is to be considered hazardous by the Environmental Protection Agency. The proposed high level waste repository will not be licensed to receive hazardous waste, thus any waste forms destined to be placed there cannot be of a hazardous nature as defined by the Resource Conservation and Recovery Act. Results are presented from the first four fully radioactive ceramic waste forms produced and from seven ceramic waste forms produced from cold surrogate materials. The fully radioactive waste forms are approximately 2 kg in weight and were produced wit h salt used to treat 100 driver subassemblies of spent fuel.
Hazra, Soumitra; Nandy, Dibyendu; Passos, DÃ¡rio E-mail: dariopassos@ist.utl.pt
2014-07-01
Fluctuations in the Sun's magnetic activity, including episodes of grand minima such as the Maunder minimum have important consequences for space and planetary environments. However, the underlying dynamics of such extreme fluctuations remain ill-understood. Here, we use a novel mathematical model based on stochastically forced, non-linear delay differential equations to study solar cycle fluctuations in which time delays capture the physics of magnetic flux transport between spatially segregated dynamo source regions in the solar interior. Using this model, we explicitly demonstrate that the Babcock-Leighton poloidal field source based on dispersal of tilted bipolar sunspot flux, alone, cannot recover the sunspot cycle from a grand minimum. We find that an additional poloidal field source effective on weak fieldsâ€”e.g., the mean-field Î± effect driven by helical turbulenceâ€”is necessary for self-consistent recovery of the sunspot cycle from grand minima episodes.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Chialvo, Ariel A.; Moucka, Filip; Vlcek, Lukas; Nezbeda, Ivo
2015-03-24
Here we implemented the Gaussian charge-on-spring (GCOS) version of the original self-consistent field implementation of the Gaussian Charge Polarizable water model and test its accuracy to represent the polarization behavior of the original model involving smeared charges and induced dipole moments. Moreover, for that purpose we adapted the recently developed multiple-particle-move (MPM) within the Gibbs and isochoric-isothermal ensembles Monte Carlo methods for the efficient simulation of polarizable fluids. We also assessed the accuracy of the GCOS representation by a direct comparison of the resulting vapor-liquid phase envelope, microstructure, and relevant microscopic descriptors of water polarization along the orthobaric curve againstmoreÂ Â» the corresponding quantities from the actual GCP water model.Â«Â less
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Chialvo, Ariel A; Moucka, Filip; Vlcek, Lukas; Nezbeda, Ivo
2015-01-01
We implemented the Gaussian charge-on-spring (GCOS) version of the original self-consistent field implementation of the Gaussian Charge Polarizable water model and test its accuracy to represent the polarization behavior of the original model involving smeared charges and induced dipole moments. For that purpose we adapted the recently developed multiple-particle-move (MPM) within the Gibbs and isochoric-isothermal ensembles Monte Carlo methods for the efficient simulation of polarizable fluids. We assessed the accuracy of the GCOS representation by a direct comparison of the resulting vapor-liquid phase envelope, microstructure, and relevant microscopic descriptors of water polarization along the orthobaric curve against the corresponding quantitiesmoreÂ Â» from the actual GCP water model.Â«Â less
Ledwig, Tim; Silva, Antonio; Vanderhaeghen, Marc
2009-05-01
We examine the electromagnetic properties of the {delta}(1232) resonance within the self-consistent chiral quark-soliton model. In particular, we present the {delta} form factors of the vector-current G{sub E0}(Q{sup 2}), G{sub E2}(Q{sup 2}), and G{sub M1}(Q{sup 2}) for a momentum-transfer range of 0{<=}Q{sup 2}{<=}1 GeV{sup 2}. We apply the symmetry-conserving quantization of the soliton and take 1/N{sub c} rotational corrections into account. Values for the magnetic moments of all decuplet baryons as well as for the N-{delta} transition are given. Special attention is also given to the electric quadrupole moment of the {delta}.
Miller, William; Liu, Jian; Miller, William H.
2008-03-15
The linearized approximation to the semiclassical initial value representation (LSC-IVR) is used to calculate time correlation functions relevant to the incoherent dynamic structure factor for inelastic neutron scattering from liquid para-hydrogen at 14 K. Various time correlations functions were used which, if evaluated exactly, would give identical results, but they do not because the LSC-IVR is approximate. Some of the correlation functions involve only linear operators, and others involve non-linear operators. The consistency of the results obtained with the various time correlation functions thus provides a useful test of the accuracy of the LSC-IVR approximation and its ability to treat correlation functions involving both linear and nonlinear operators in realistic anharmonic systems. The good agreement of the results obtained from different correlation functions, their excellent behavior in the spectral moment tests based on the exact moment constraints, and their semi-quantitative agreement with the inelastic neutron scattering experimental data all suggest that the LSC-IVR is indeed a good short-time approximation for quantum mechanical correlation functions.
Matsumoto, Takuma; Suzuki, Takeru Ken
2012-04-10
The solar wind emanates from the hot and tenuous solar corona. Earlier studies using 1.5-dimensional simulations show that Alfven waves generated in the photosphere play an important role in coronal heating through the process of nonlinear mode conversion. In order to understand the physics of coronal heating and solar wind acceleration together, it is important to consider the regions from photosphere to interplanetary space as a single system. We performed 2.5-dimensional, self-consistent magnetohydrodynamic simulations, covering from the photosphere to the interplanetary space for the first time. We carefully set up the grid points with spherical coordinates to treat the Alfven waves in the atmosphere with huge density contrast and successfully simulate the solar wind streaming out from the hot solar corona as a result of the surface convective motion. The footpoint motion excites Alfven waves along an open magnetic flux tube, and these waves traveling upward in the non-uniform medium undergo wave reflection, nonlinear mode conversion from Alfven mode to slow mode, and turbulent cascade. These processes lead to the dissipation of Alfven waves and acceleration of the solar wind. It is found that the shock heating by the dissipation of the slow-mode wave plays a fundamental role in the coronal heating process, whereas the turbulent cascade and shock heating drive the solar wind.
Firestone, Richard B; Revay, Zsolt
2009-12-01
Independent databases of nuclear constants for Neutron Activation Analysis (NAA) have been independently maintained by the physics and chemistry communities for many year. They contain thermal neturon cross sections s0, standardization values k0, and transition probabilities Pg. Chemistry databases tend to rely upon direct measurements of the nuclear constants k0 and Pg which are often published in chemistry journals while the physics databases typically include evaluated s0 and Pg data from a variety of experiments published mainly in physics journals. The IAEA/LBNL Evaluated Gamma-ray Activation File (EGAF) also contains prompt and delayed g-ray cross sections sg from Prompt Gamma-ray Activation Analysis (PGAA) measurements that can also be used to determine k0 and s0 values. As a result several independent databases of fundamental constants for NAA have evolved containing slightly different and sometimes discrepant results. An IAEA CRP for a Reference Database for Neutron Activation Analysis was established to compare these databases and investigate the possibilitiy of producing a self-consistent set of s0, k0, sg, and Pg values for NAA and other applications. Preliminary results of this IAEA CRP comparison are given in this paper.
Debayle, A.; ETSI AeronÃ¡uticos. Universidad PolitÃ©cnica de Madrid, Madrid 28040 ; Sanz, J.; Gremillet, L.; Mima, K.
2013-05-15
Following a recent work by Sanz et al. [Phys. Rev. E 85, 046411 (2012)], we elaborate upon a one-dimensional model describing the interaction between an ultra-intense, normally incident laser pulse and an overdense plasma. The analytical solutions of the reflected laser field, the electrostatic field, and the plasma surface oscillation are obtained within the cold-fluid approximation. The high-order harmonic spectrum is calculated from the exact solution of the plasma surface oscillations. In agreement with particle-in-cell simulations, two regimes of harmonic generation are predicted: for moderately relativistic laser intensities, or high plasma densities, the harmonic spectrum is determined by the discontinuity in the derivative of the reflected field when the electron plasma boundary oscillates across the fixed ion boundary. For higher intensities, the electron plasma boundary is confined inside the ion region and oscillates at relativistic velocities, giving rise to a train of reflected attosecond pulses. In both cases, the harmonic spectrum obeys an asymptotic Ï‰{sup âˆ’4} scaling. The acceleration of electrons and the related laser absorption efficiency are computed by a test particle method. The model self-consistently reproduces the transition between the â€œanomalous skin effectâ€ and the â€œJ Ã— Bâ€ heating predicted by particle-in-cell simulations. Analytical estimates of the different scalings are presented.
Fox, K. M.; Edwards, T. B.
2015-12-01
In this report, the Savannah River National Laboratory provides chemical analyses and Product Consistency Test (PCT) results for 14 simulated high level waste glasses fabricated by the Pacific Northwest National Laboratory. The results of these analyses will be used as part of efforts to revise or extend the validation regions of the current Hanford Waste Treatment and Immobilization Plant glass property models to cover a broader span of waste compositions. The measured chemical composition data are reported and compared with the targeted values for each component for each glass. All of the measured sums of oxides for the study glasses fell within the interval of 96.9 to 100.8 wt %, indicating recovery of all components. Comparisons of the targeted and measured chemical compositions showed that the measured values for the glasses met the targeted concentrations within 10% for those components present at more than 5 wt %. The PCT results were normalized to both the targeted and measured compositions of the study glasses. Several of the glasses exhibited increases in normalized concentrations (NCi) after the canister centerline cooled (CCC) heat treatment. Five of the glasses, after the CCC heat treatment, had NC_{B} values that exceeded that of the Environmental Assessment (EA) benchmark glass. These results can be combined with additional characterization, including X-ray diffraction, to determine the cause of the higher release rates.
Ledwig, Tim; Kim, Hyun-Chul; Goeke, Klaus
2008-09-01
We investigate the axial-vector transition constants of the baryon antidecuplet to the octet and decuplet within the framework of the self-consistent SU(3) chiral quark-soliton model. Taking into account rotational 1/N{sub c} and linear m{sub s} corrections and using the symmetry-conserving quantization, we calculate the axial-vector transition constants. It is found that the leading-order contributions are generally almost canceled by the rotational 1/N{sub c} corrections. Thus, the m{sub s} corrections turn out to be essential contributions to the axial-vector constants. The decay width of the {theta}{sup +}{yields}NK transition is determined to be {gamma}({theta}{yields}NK)=0.71 MeV, based on the result of the axial-vector transition constant g{sub A}*({theta}{yields}NK)=0.05. In addition, other strong decays of the baryon antidecuplet are investigated. The forbidden decays from the baryon antidecuplet to the decuplet are also studied.
Pelanti, Marica; Shyue, Keh-Ming
2014-02-15
We model liquid–gas flows with cavitation by a variant of the six-equation single-velocity two-phase model with stiff mechanical relaxation of Saurel–Petitpas–Berry (Saurel et al., 2009) [9]. In our approach we employ phasic total energy equations instead of the phasic internal energy equations of the classical six-equation system. This alternative formulation allows us to easily design a simple numerical method that ensures consistency with mixture total energy conservation at the discrete level and agreement of the relaxed pressure at equilibrium with the correct mixture equation of state. Temperature and Gibbs free energy exchange terms are included in the equations as relaxation terms to model heat and mass transfer and hence liquid–vapor transition. The algorithm uses a high-resolution wave propagation method for the numerical approximation of the homogeneous hyperbolic portion of the model. In two dimensions a fully-discretized scheme based on a hybrid HLLC/Roe Riemann solver is employed. Thermo-chemical terms are handled numerically via a stiff relaxation solver that forces thermodynamic equilibrium at liquid–vapor interfaces under metastable conditions. We present numerical results of sample tests in one and two space dimensions that show the ability of the proposed model to describe cavitation mechanisms and evaporation wave dynamics.
Kim, Ji-hoon; Wise, John H.; Alvarez, Marcelo A.; Abel, Tom; /KIPAC, Menlo Park /Stanford U., Phys. Dept.
2011-11-04
There is mounting evidence for the coevolution of galaxies and their embedded massive black holes (MBHs) in a hierarchical structure formation paradigm. To tackle the nonlinear processes of galaxy-MBH interaction, we describe a self-consistent numerical framework which incorporates both galaxies and MBHs. The high-resolution adaptive mesh refinement (AMR) code Enzo is modified to model the formation and feedback of molecular clouds at their characteristic scale of 15.2 pc and the accretion of gas onto an MBH. Two major channels of MBH feedback, radiative feedback (X-ray photons followed through full three-dimensional adaptive ray tracing) and mechanical feedback (bipolar jets resolved in high-resolution AMR), are employed. We investigate the coevolution of a 9.2 x 10{sup 11} M {circle_dot} galactic halo and its 10{sup 5} {circle_dot} M embedded MBH at redshift 3 in a cosmological CDM simulation. The MBH feedback heats the surrounding interstellar medium (ISM) up to 10{sup 6} K through photoionization and Compton heating and locally suppresses star formation in the galactic inner core. The feedback considerably changes the stellar distribution there. This new channel of feedback from a slowly growing MBH is particularly interesting because it is only locally dominant and does not require the heating of gas globally on the disk. The MBH also self-regulates its growth by keeping the surrounding ISM hot for an extended period of time.
Georgescu, Ionu? Mandelshtam, Vladimir A.; Jitomirskaya, Svetlana
2013-11-28
Given a quantum many-body system, the Self-Consistent Phonons (SCP) method provides an optimal harmonic approximation by minimizing the free energy. In particular, the SCP estimate for the vibrational ground state (zero temperature) appears to be surprisingly accurate. We explore the possibility of going beyond the SCP approximation by considering the system Hamiltonian evaluated in the harmonic eigenbasis of the SCP Hamiltonian. It appears that the SCP ground state is already uncoupled to all singly- and doubly-excited basis functions. So, in order to improve the SCP result at least triply-excited states must be included, which then reduces the error in the ground state estimate substantially. For a multidimensional system two numerical challenges arise, namely, evaluation of the potential energy matrix elements in the harmonic basis, and handling and diagonalizing the resulting Hamiltonian matrix, whose size grows rapidly with the dimensionality of the system. Using the example of water hexamer we demonstrate that such calculation is feasible, i.e., constructing and diagonalizing the Hamiltonian matrix in a triply-excited SCP basis, without any additional assumptions or approximations. Our results indicate particularly that the ground state energy differences between different isomers (e.g., cage and prism) of water hexamer are already quite accurate within the SCP approximation.
Geerds, Christina; Wohlmann, Jens; Haas, Albert; Niemann, Hartmut H.
2014-06-18
The structure of VapB, a member of the Vap protein family that is involved in virulence of the bacterial pathogen R. equi, was determined by SAD phasing and reveals an eight-stranded antiparallel ?-barrel similar to avidin, suggestive of a binding function. Made up of two Greek-key motifs, the topology of VapB is unusual or even unique. Members of the virulence-associated protein (Vap) family from the pathogen Rhodococcus equi regulate virulence in an unknown manner. They do not share recognizable sequence homology with any protein of known structure. VapB and VapA are normally associated with isolates from pigs and horses, respectively. To contribute to a molecular understanding of Vap function, the crystal structure of a protease-resistant VapB fragment was determined at 1.4 Å resolution. The structure was solved by SAD phasing employing the anomalous signal of one endogenous S atom and two bound Co ions with low occupancy. VapB is an eight-stranded antiparallel ?-barrel with a single helix. Structural similarity to avidins suggests a potential binding function. Unlike other eight- or ten-stranded ?-barrels found in avidins, bacterial outer membrane proteins, fatty-acid-binding proteins and lysozyme inhibitors, Vaps do not have a next-neighbour arrangement but consist of two Greek-key motifs with strand order 41238567, suggesting an unusual or even unique topology.
Nakamura, Masanori
2014-04-20
We describe a new paradigm for understanding both relativistic motions and particle acceleration in the M87 jet: a magnetically dominated relativistic flow that naturally produces four relativistic magnetohydrodynamic (MHD) shocks (forward/reverse fast and slow modes). We apply this model to a set of optical super- and subluminal motions discovered by Biretta and coworkers with the Hubble Space Telescope during 1994-1998. The model concept consists of ejection of a single relativistic Poynting jet, which possesses a coherent helical (poloidal + toroidal) magnetic component, at the remarkably flaring point HST-1. We are able to reproduce quantitatively proper motions of components seen in the optical observations of HST-1 with the same model we used previously to describe similar features in radio very long baseline interferometry observations in 2005-2006. This indicates that the quad relativistic MHD shock model can be applied generally to recurring pairs of super/subluminal knots ejected from the upstream edge of the HST-1 complex as observed from radio to optical wavelengths, with forward/reverse fast-mode MHD shocks then responsible for observed moving features. Moreover, we identify such intrinsic properties as the shock compression ratio, degree of magnetization, and magnetic obliquity and show that they are suitable to mediate diffusive shock acceleration of relativistic particles via the first-order Fermi process. We suggest that relativistic MHD shocks in Poynting-flux-dominated helical jets may play a role in explaining observed emission and proper motions in many active galactic nuclei.
Delcey, MickaÃ«l G.; Freitag, Leon; GonzÃ¡lez, Leticia; Pedersen, Thomas Bondo; Aquilante, Francesco; Dipartimento di Chimica â€œG. Ciamician,â€ UniversitÃ di Bologna, V. F. Selmi 2, 40126 Bologna ; Lindh, Roland; Uppsala Center for Computational Chemistry - UC3, Uppsala University, Box 518, 751 20 Uppsala
2014-05-07
We present a formulation of analytical energy gradients at the complete active space self-consistent field (CASSCF) level of theory employing density fitting (DF) techniques to enable efficient geometry optimizations of large systems. As an example, the ground and lowest triplet state geometries of a ruthenium nitrosyl complex are computed at the DF-CASSCF level of theory and compared with structures obtained from density functional theory (DFT) using the B3LYP, BP86, and M06L functionals. The average deviation of all bond lengths compared to the crystal structure is 0.042Â Ã… at the DF-CASSCF level of theory, which is slightly larger but still comparable with the deviations obtained by the tested DFT functionals, e.g., 0.032Â Ã… with M06L. Specifically, the root-mean-square deviation between the DF-CASSCF and best DFT coordinates, delivered by BP86, is only 0.08Â Ã… for S{sub 0} and 0.11Â Ã… for T{sub 1}, indicating that the geometries are very similar. While keeping the mean energy gradient errors below 0.25%, the DF technique results in a 13-fold speedup compared to the conventional CASSCF geometry optimization algorithm. Additionally, we assess the singlet-triplet energy vertical and adiabatic differences with multiconfigurational second-order perturbation theory (CASPT2) using the DF-CASSCF and DFT optimized geometries. It is found that the vertical CASPT2 energies are relatively similar regardless of the geometry employed whereas the adiabatic singlet-triplet gaps are more sensitive to the chosen triplet geometry.
Ouyang, Bing Xue, Jia-Dan Zheng, Xuming E-mail: zxm@zstu.edu.cn; Fang, Wei-Hai E-mail: fangwh@dnu.edu.cn
2014-05-21
The excited state structural dynamics of phenyl isothiocyanate (PITC) after excitation to the light absorbing S{sub 2}(Aâ€²), S{sub 6}(Aâ€²), and S{sub 7}(Aâ€²) excited states were studied by using the resonance Raman spectroscopy and complete active space self-consistent field method calculations. The UV absorption bands of PITC were assigned. The vibrational assignments were done on the basis of the Fourier transform (FT)-Raman and FT-infrared measurements, the density-functional theory computations, and the normal mode analysis. The A-, B-, and C-bands resonance Raman spectra in cyclohexane, acetonitrile, and methanol solvents were, respectively, obtained at 299.1, 282.4, 266.0, 252.7, 228.7, 217.8, and 208.8 nm excitation wavelengths to probe the corresponding structural dynamics of PITC. The results indicated that the structural dynamics in the S{sub 2}(Aâ€²), S{sub 6}(Aâ€²), and S{sub 7}(Aâ€²) excited states were very different. The conical intersection point CI(S{sub 2}/S{sub 1}) were predicted to play important role in the low-lying excited state decay dynamics. Two major decay channels were predicted for PITC upon excitation to the S{sub 2}(Aâ€²) state: the radiative S{sub 2,min} â†’ S{sub 0} transition and the nonradiative S{sub 2} â†’ S{sub 1} internal conversion via CI(S{sub 2}/S{sub 1}). The differences in the decay dynamics between methyl isothiocyanate and PITC in the first light absorbing excited state were discussed. The role of the intersystem crossing point ISC(S{sub 1}/T{sub 1}) in the excited state decay dynamics of PITC is evaluated.
Van Eylen, V.; Lund, M. N.; Aguirre, V. Silva; Arentoft, T.; Kjeldsen, H.; Pedersen, M. G.; Jessen-Hansen, J.; Tingley, B.; Christensen-Dalsgaard, J.; Albrecht, S.; Chaplin, W. J.; Campante, T. L.; Isaacson, H.; Aerts, C.; Bryson, S. T.
2014-02-10
We confirm the Kepler planet candidate Kepler-410A b (KOI-42b) as a Neptune-sized exoplanet on a 17.8 day, eccentric orbit around the bright (K {sub p} = 9.4) star Kepler-410A (KOI-42A). This is the third brightest confirmed planet host star in the Kepler field and one of the brightest hosts of all currently known transiting exoplanets. Kepler-410 consists of a blend between the fast rotating planet host star (Kepler-410A) and a fainter star (Kepler-410B), which has complicated the confirmation of the planetary candidate. Employing asteroseismology, using constraints from the transit light curve, adaptive optics and speckle images, and Spitzer transit observations, we demonstrate that the candidate can only be an exoplanet orbiting Kepler-410A. We determine via asteroseismology the following stellar and planetary parameters with high precision; M {sub *} = 1.214 Â± 0.033 M {sub â˜‰}, R {sub *} = 1.352 Â± 0.010 R {sub â˜‰}, age =2.76 Â± 0.54 Gyr, planetary radius (2.838 Â± 0.054 R {sub âŠ•}), and orbital eccentricity (0.17{sub âˆ’0.06}{sup +0.07}). In addition, rotational splitting of the pulsation modes allows for a measurement of Kepler-410A's inclination and rotation rate. Our measurement of an inclination of 82.5{sub âˆ’2.5}{sup +7.5} [Â°] indicates a low obliquity in this system. Transit timing variations indicate the presence of at least one additional (non-transiting) planet (Kepler-410A c) in the system.
Reynolds, T; Gerbi, B; Higgins, P
2014-06-01
Purpose: To compare the surface dose (SD) measured using a PTW 30-360 extrapolation chamber with different commonly used dosimeters (Ds): parallel plate ion chambers (ICs): RMI-449 (Attix), Capintec PS-033, PTW 30-329 (Markus) and Memorial; TLD chips (cTLD), TLD powder (pTLD), optically stimulated (OSLs), radiochromic (EXR2) and radiographic (EDR2) films, and to provide an intercomparison correction to Ds for each of them. Methods: Investigations were performed for a 6 MV x-ray beam (Varian Clinac 2300, 10x10 cm{sup 2} open field, SSD = 100 cm). The Ds were placed at the surface of the solid water phantom and at the reference depth dref=1.7cm. The measurements for cTLD, OSLs, EDR2 and EXR2 were corrected to SD using an extrapolation method (EM) indexed to the baseline PTW 30-360 measurements. A consistent use of the EM involved: 1) irradiation of three Ds stacked on top of each other on the surface of the phantom; 2) measurement of the relative dose value for each layer; and, 3) extrapolation of these values to zero thickness. An additional measurement was performed with externally exposed OSLs (eOSLs), that were rotated out of their protective housing. Results: All single Ds measurements overestimated the SD compared with the extrapolation chamber, except for Attix IC. The closest match to the true SD was measured with the Attix IC (âˆ’ 0.1%), followed by pTLD (0.5%), Capintec (4.5%), Memorial (7.3%), Markus (10%), cTLD (11.8%), eOSL (12.8%), EXR2 (14%), EDR2 (14.8%) and OSL (26%). The EM method of correction for SD worked well for all Ds, except the unexposed OSLs. Conclusion: This EM cross calibration of solid state detectors with an extrapolation or Attix chamber can provide thickness corrections for cTLD, eOSLs, EXR2, and EDR2. Standard packaged OSLs were not found to be simply corrected.
Training Reciprocity Achieves Greater Consistency, Saves Time...
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
The reciprocity program allowed the engineers to bypass a three-day Radiological Worker Program at SNL nearly identical to training they recently completed at ICP. In addition, ...
Local, smooth, and consistent Jacobi set simplification
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Bhatia, Harsh; Wang, Bei; Norgard, Gregory; Pascucci, Valerio; Bremer, Peer -Timo
2014-10-31
The relation between two Morse functions defined on a smooth, compact, and orientable 2-manifold can be studied in terms of their Jacobi set. The Jacobi set contains points in the domain where the gradients of the two functions are aligned. Both the Jacobi set itself as well as the segmentation of the domain it induces, have shown to be useful in various applications. In practice, unfortunately, functions often contain noise and discretization artifacts, causing their Jacobi set to become unmanageably large and complex. Although there exist techniques to simplify Jacobi sets, they are unsuitable for most applications as they lackmoreÂ Â» fine-grained control over the process, and heavily restrict the type of simplifications possible. In this paper, we introduce a new framework that generalizes critical point cancellations in scalar functions to Jacobi set in two dimensions. We present a new interpretation of Jacobi set simplification based on the perspective of domain segmentation. Generalizing the cancellation of critical points from scalar functions to Jacobi sets, we focus on simplifications that can be realized by smooth approximations of the corresponding functions, and show how these cancellations imply simultaneous simplification of contiguous subsets of the Jacobi set. Using these extended cancellations as atomic operations, we introduce an algorithm to successively cancel subsets of the Jacobi set with minimal modifications to some user-defined metric. We show that for simply connected domains, our algorithm reduces a given Jacobi set to its minimal configuration, that is, one with no birthâ€“death points (a birthâ€“death point is a specific type of singularity within the Jacobi set where the level sets of the two functions and the Jacobi set have a common normal direction).Â«Â less
Local, smooth, and consistent Jacobi set simplification
Bhatia, Harsh; Wang, Bei; Norgard, Gregory; Pascucci, Valerio; Bremer, Peer -Timo
2014-10-31
The relation between two Morse functions defined on a smooth, compact, and orientable 2-manifold can be studied in terms of their Jacobi set. The Jacobi set contains points in the domain where the gradients of the two functions are aligned. Both the Jacobi set itself as well as the segmentation of the domain it induces, have shown to be useful in various applications. In practice, unfortunately, functions often contain noise and discretization artifacts, causing their Jacobi set to become unmanageably large and complex. Although there exist techniques to simplify Jacobi sets, they are unsuitable for most applications as they lack fine-grained control over the process, and heavily restrict the type of simplifications possible. In this paper, we introduce a new framework that generalizes critical point cancellations in scalar functions to Jacobi set in two dimensions. We present a new interpretation of Jacobi set simplification based on the perspective of domain segmentation. Generalizing the cancellation of critical points from scalar functions to Jacobi sets, we focus on simplifications that can be realized by smooth approximations of the corresponding functions, and show how these cancellations imply simultaneous simplification of contiguous subsets of the Jacobi set. Using these extended cancellations as atomic operations, we introduce an algorithm to successively cancel subsets of the Jacobi set with minimal modifications to some user-defined metric. We show that for simply connected domains, our algorithm reduces a given Jacobi set to its minimal configuration, that is, one with no birthâ€“death points (a birthâ€“death point is a specific type of singularity within the Jacobi set where the level sets of the two functions and the Jacobi set have a common normal direction).
BILIWG: Consistent "Figures of Merit" (Presentation)
Broader source: Energy.gov [DOE]
Presented at the 2007 Bio-Derived Liquids to Hydrogen Distributed Reforming Working Group held November 6, 2007 in Laurel, Maryland.
Olsen, Seth
2015-01-28
This paper reviews basic results from a theory of the a priori classical probabilities (weights) in state-averaged complete active space self-consistent field (SA-CASSCF) models. It addresses how the classical probabilities limit the invariance of the self-consistency condition to transformations of the complete active space configuration interaction (CAS-CI) problem. Such transformations are of interest for choosing representations of the SA-CASSCF solution that are diabatic with respect to some interaction. I achieve the known result that a SA-CASSCF can be self-consistently transformed only within degenerate subspaces of the CAS-CI ensemble density matrix. For uniformly distributed (â€œmicrocanonicalâ€) SA-CASSCF ensembles, self-consistency is invariant to any unitary CAS-CI transformation that acts locally on the ensemble support. Most SA-CASSCF applications in current literature are microcanonical. A problem with microcanonical SA-CASSCF models for problems with â€œmore diabatic than adiabaticâ€ states is described. The problem is that not all diabatic energies and couplings are self-consistently resolvable. A canonical-ensemble SA-CASSCF strategy is proposed to solve the problem. For canonical-ensemble SA-CASSCF, the equilibrated ensemble is a Boltzmann density matrix parametrized by its own CAS-CI Hamiltonian and a Lagrange multiplier acting as an inverse â€œtemperature,â€ unrelated to the physical temperature. Like the convergence criterion for microcanonical-ensemble SA-CASSCF, the equilibration condition for canonical-ensemble SA-CASSCF is invariant to transformations that act locally on the ensemble CAS-CI density matrix. The advantage of a canonical-ensemble description is that more adiabatic states can be included in the support of the ensemble without running into convergence problems. The constraint on the dimensionality of the problem is relieved by the introduction of an energy constraint. The method is illustrated with a complete active space
Snyder, James W.; Hohenstein, Edward G.; Luehr, Nathan; MartÃnez, Todd J.
2015-10-21
We recently presented an algorithm for state-averaged complete active space self-consistent field (SA-CASSCF) orbital optimization that capitalizes on sparsity in the atomic orbital basis set to reduce the scaling of computational effort with respect to molecular size. Here, we extend those algorithms to calculate the analytic gradient and nonadiabatic coupling vectors for SA-CASSCF. Combining the low computational scaling with acceleration from graphical processing units allows us to perform SA-CASSCF geometry optimizations for molecules with more than 1000 atoms. The new approach will make minimal energy conical intersection searches and nonadiabatic dynamics routine for molecular systems with O(10{sup 2}) atoms.
Kim, Inkoo; Lee, Yoon Sup
2014-10-28
We report the formulation and implementation of KRCASPT2, a two-component multi-configurational second-order perturbation theory based on Kramers restricted complete active space self-consistent field (KRCASSCF) reference function, in the framework of the spin-orbit relativistic effective core potential. The zeroth-order Hamiltonian is defined as the sum of nondiagonal one-electron operators with generalized two-component Fock matrix elements as scalar factors. The Kramers symmetry within the zeroth-order Hamiltonian is maintained via the use of a state-averaged density, allowing a consistent treatment of degenerate states. The explicit expressions are derived for the matrix elements of the zeroth-order Hamiltonian as well as for the perturbation vector. The use of a fully variational reference function and nondiagonal operators in relativistic multi-configurational perturbation theory is reported for the first time. A series of initial calculations are performed on the ionization potential and excitation energies of the atoms of the 6p-block; the results display a significant improvement over those from KRCASSCF, showing a closer agreement with experimental results. Accurate atomic properties of the superheavy elements of the 7p-block are also presented, and the electronic structures of the low-lying excited states are compared with those of their lighter homologues.
Krykunov, Mykhaylo; Seth, Mike; Ziegler, Tom
2014-05-14
We have applied the relaxed and self-consistent extension of constricted variational density functional theory (RSCF-CV-DFT) for the calculation of the lowest charge transfer transitions in the molecular complex X-TCNE between X = benzene and TCNE = tetracyanoethylene. Use was made of functionals with a fixed fraction (Î±) of Hartree-Fock exchange ranging from Î± = 0 to Î± = 0.5 as well as functionals with a long range correction (LC) that introduces Hartree-Fock exchange for longer inter-electronic distances. A detailed comparison and analysis is given for each functional between the performance of RSCF-CV-DFT and adiabatic time-dependent density functional theory (TDDFT) within the Tamm-Dancoff approximation. It is shown that in this particular case, all functionals afford the same reasonable agreement with experiment for RSCF-CV-DFT whereas only the LC-functionals afford a fair agreement with experiment using TDDFT. We have in addition calculated the CT transition energy for X-TCNE with X = toluene, o-xylene, and naphthalene employing the same functionals as for X = benzene. It is shown that the calculated charge transfer excitation energies are in as good agreement with experiment as those obtained from highly optimized LC-functionals using adiabatic TDDFT. We finally discuss the relation between the optimization of length separation parameters and orbital relaxation in the RSCF-CV-DFT scheme.
Nishimura, Yoshifumi; Lee, Yuan-Pern; Irle, Stephan; Witek, Henryk A.
2014-09-07
Vibrational infrared (IR) spectra of gas-phase O–H???O methanol clusters up to pentamer are simulated using self-consistent-charge density functional tight-binding method using two distinct methodologies: standard normal mode analysis and Fourier transform of the dipole time-correlation function. The twofold simulations aim at the direct critical assignment of the C–H stretching region of the recently recorded experimental spectra [H.-L. Han, C. Camacho, H. A. Witek, and Y.-P. Lee, J. Chem. Phys. 134, 144309 (2011)]. Both approaches confirm the previous assignment (ibid.) of the C–H stretching bands based on the B3LYP/ANO1 harmonic frequencies, showing that ?{sub 3}, ?{sub 9}, and ?{sub 2} C–H stretching modes of the proton-accepting (PA) and proton-donating (PD) methanol monomers experience only small splittings upon the cluster formation. This finding is in sharp discord with the assignment based on anharmonic B3LYP/VPT2/ANO1 vibrational frequencies (ibid.), suggesting that some procedural faults, likely related to the breakdown of the perturbational vibrational treatment, led the anharmonic calculations astray. The IR spectra based on the Fourier transform of the dipole time-correlation function include new, previously unaccounted for physical factors such as non-zero temperature of the system and large amplitude motions of the clusters. The elevation of temperature results in a considerable non-homogeneous broadening of the observed IR signals, while the presence of large-amplitude motions (methyl group rotations and PA-PD flipping), somewhat surprisingly, does not introduce any new features in the spectrum.
Nanohybrid Solar Cells Consisting of Self-Assembled Semiconducting...
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
Single-Wall Carbon Nanotube and Covalent Organic Polyhedrom (COP)-Fullerene Core-Shell University of Colorado Contact CU About This Technology Technology Marketing SummaryA...
Non-trivial checks of novel consistency relations (Journal Article...
Office of Scientific and Technical Information (OSTI)
These can be understood as Ward identities for an infinite set of residual global symmetries, or equivalently as Slavnov-Taylor identities for spatial diffeomorphisms. In this ...
On the initial state and consistency relations (Journal Article...
Office of Scientific and Technical Information (OSTI)
As a result, we show that initial wavefunctionaldensity matrix has to satisfy a Slavnov-Taylor identity similar to that of the action. We then investigate the precise ways in ...
Towards consistent nuclear models and comprehensive nuclear data...
Office of Scientific and Technical Information (OSTI)
A paper copy of this document is also available for sale to the public from the National Technical Information Service, Springfield, VA at www.ntis.gov. The essence of this paper ...
A Probabilistic Approach to Site-Specific, Hazard-Consistent...
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
of High Coulombic Efficiency Si Electrodes Suggested Approaches for Probabilistic Flooding Hazard Assessment State of Practice Approaches in Geomorphology, Geochronology and ...
Consistent scenario for B{yields}PS decays
Delepine, D.; Lucio M, J. L.; Mendoza S, J. A.; Ramirez, Carlos A.
2008-12-01
We consider B{yields}PS decays where P stands for pseudoscalar and S for a heavy (1500 MeV) scalar meson. We achieve agreement with available experimental data, which includes two orders of magnitude hierarchy, assuming the scalars mesons are two quark states. The contribution of the dipolar penguin operator O{sub 11} is quantified.
Certification of Consistency with Washington's Coastal Zone Management...
Zone Management Program for Federally Licensed or Permitted ActivitiesLegal Published NA Year Signed or Took Effect The date "NA" was not understood.The date "NA" was not...
Certification of Consistency with Washington's Coastal Zone Management...
Coastal Zone Management Program for Federally Funded ActivitiesLegal Published NA Year Signed or Took Effect The date "NA" was not understood.The date "NA" was not...
Self-consistent Models of Strong Interaction with Chiral Symmetry
DOE R&D Accomplishments [OSTI]
Nambu, Y.; Pascual, P.
1963-04-01
Some simple models of (renormalizable) meson-nucleon interaction are examined in which the nucleon mass is entirely due to interaction and the chiral ( gamma {sub 5}) symmetry is "broken'' to become a hidden symmetry. It is found that such a scheme is possible provided that a vector meson is introduced as an elementary field. (auth)
On the internal consistency of holographic dark energy models
Horvat, R
2008-10-15
Holographic dark energy (HDE) models, underpinned by an effective quantum field theory (QFT) with a manifest UV/IR connection, have become convincing candidates for providing an explanation of the dark energy in the universe. On the other hand, the maximum number of quantum states that a conventional QFT for a box of size L is capable of describing relates to those boxes which are on the brink of experiencing a sudden collapse to a black hole. Another restriction on the underlying QFT is that the UV cut-off, which cannot be chosen independently of the IR cut-off and therefore becomes a function of time in a cosmological setting, should stay the largest energy scale even in the standard cosmological epochs preceding a dark energy dominated one. We show that, irrespective of whether one deals with the saturated form of HDE or takes a certain degree of non-saturation in the past, the above restrictions cannot be met in a radiation dominated universe, an epoch in the history of the universe which is expected to be perfectly describable within conventional QFT.
Consistent analysis of one-nucleon spectroscopic factors involving...
Office of Scientific and Technical Information (OSTI)
Additional Journal Information: Journal Volume: 757; Journal Issue: C; Related Information: CHORUS Timestamp: 2016-06-01 05:34:59; Journal ID: ISSN 0370-2693 Publisher: Elsevier ...
A Self-Consistent Approach for Calculating the Effective Hydraulic...
Office of Scientific and Technical Information (OSTI)
Pek's (1995) results for a 2D case. less Authors: Pozdniakov, Sergey ; Tsang, Chin-Fu Publication Date: 2004-01-02 OSTI Identifier: 835818 Report Number(s): LBNL--55620 R&D ...
Asymptotic, multigroup flux reconstruction and consistent discontinuity factors
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Trahan, Travis J.; Larsen, Edward W.
2015-05-12
Recent theoretical work has led to an asymptotically derived expression for reconstructing the neutron flux from lattice functions and multigroup diffusion solutions. The leading-order asymptotic term is the standard expression for flux reconstruction, i.e., it is the product of a shape function, obtained through a lattice calculation, and the multigroup diffusion solution. The first-order asymptotic correction term is significant only where the gradient of the diffusion solution is not small. Inclusion of this first-order correction term can significantly improve the accuracy of the reconstructed flux. One may define discontinuity factors (DFs) to make certain angular moments of the reconstructed fluxmoreÂ Â» continuous across interfaces between assemblies in 1-D. Indeed, the standard assembly discontinuity factors make the zeroth moment (scalar flux) of the reconstructed flux continuous. The inclusion of the correction term in the flux reconstruction provides an additional degree of freedom that can be used to make two angular moments of the reconstructed flux continuous across interfaces by using current DFs in addition to flux DFs. Thus, numerical results demonstrate that using flux and current DFs together can be more accurate than using only flux DFs, and that making the second angular moment continuous can be more accurate than making the zeroth moment continuous.Â«Â less
A Self-Consistent Approach for Calculating the Effective Hydraulic...
Office of Scientific and Technical Information (OSTI)
conductivity of a 3D medium with a binary distribution of local hydraulic conductivities. ... The method was applied to estimating the effective hydraulic conductivity of a 2D and 3D ...
Self-consistent theory of nanodomain formation on nonpolar surfaces...
Office of Scientific and Technical Information (OSTI)
Type: Publisher's Accepted Manuscript Journal Name: Physical Review B Additional Journal ... Export Metadata Endnote Excel CSV XML Save to My Library Send to Email Send to Email ...
An event consists of a set of charge, tim
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
the Hanford Site and Cleanup Progress An Update on the Hanford Site and Cleanup Progress September 24, 2013 - 6:45pm Addthis An Update on the Hanford Site and Cleanup Progress Dr. Ernest Moniz Dr. Ernest Moniz Secretary of Energy What are the key facts? For 40 years, the Hanford Site in Washington state was involved in the production of plutonium as part of our national defense efforts. Legacy cleanup progress at the Hanford site has been significant, including 100 percent of the site's spent
Self-Consistent Modeling of Electrochemical Strain Microscopy...
Office of Scientific and Technical Information (OSTI)
Close Cite: Bibtex Format Close 0 pages in this document matching the terms "" Search For Terms: Enter terms in the toolbar above to search the full text of this document for ...
A consistent orbital stability analysis for the GJ 581 system
Joiner, David A.; Sul, Cesar; Kress, Monika E.; Dragomir, Diana; Kane, Stephen R.
2014-06-20
We apply a combination of N-body modeling techniques and automated data fitting with Monte Carlo Markov Chain uncertainty analysis of Keplerian orbital models to RV data to determine long-term stability of the planetary system GJ 581. We find that while there are stability concerns with the four-planet model as published by Forveille et al., when uncertainties in the system are accounted for, particularly stellar jitter, the hypothesis that the four-planet model is gravitationally unstable is not statistically significant. Additionally, the system including proposed planet g by Vogt et al. also shows some stability concerns when eccentricities are allowed to float in the orbital fit, yet when uncertainties are included in the analysis, the system including planet g also cannot be proven to be unstable. We present revised reduced ?{sup 2} values for Keplerian astrocentric orbital fits assuming four-planet and five-planet models for GJ 581 under the condition that best fits must be stable, and we find no distinguishable difference by including planet g in the model. Additionally, we present revised orbital element estimates for each, assuming uncertainties due to stellar jitter under the constraint of the system being gravitationally stable.
APPENDIX A: ENSURING CONSISTENCY WITH THE STANDARDS OF THE NATIONAL...
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
... for 245 basin communities studied under the NFIP ... units of government (counties, cities, etc.) in developing ... the Unified National Program for Floodplain ...
A thermodynamically consistent discontinuous Galerkin formulation for interface separation
Versino, Daniele; Mourad, Hashem M.; DÃ¡vila, Carlos G.; Addessio, Francis L.
2015-07-31
Our paper describes the formulation of an interface damage model, based on the discontinuous Galerkin (DG) method, for the simulation of failure and crack propagation in laminated structures. The DG formulation avoids common difficulties associated with cohesive elements. Specifically, it does not introduce any artificial interfacial compliance and, in explicit dynamic analysis, it leads to a stable time increment size which is unaffected by the presence of stiff massless interfaces. This proposed method is implemented in a finite element setting. Convergence and accuracy are demonstrated in Mode I and mixed-mode delamination in both static and dynamic analyses. Significantly, numerical results obtained using the proposed interface model are found to be independent of the value of the penalty factor that characterizes the DG formulation. By contrast, numerical results obtained using a classical cohesive method are found to be dependent on the cohesive penalty stiffnesses. The proposed approach is shown to yield more accurate predictions pertaining to crack propagation under mixed-mode fracture because of the advantage. Furthermore, in explicit dynamic analysis, the stable time increment size calculated with the proposed method is found to be an order of magnitude larger than the maximum allowable value for classical cohesive elements.
A thermodynamically consistent discontinuous Galerkin formulation for interface separation
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Versino, Daniele; Mourad, Hashem M.; DÃ¡vila, Carlos G.; Addessio, Francis L.
2015-07-31
Our paper describes the formulation of an interface damage model, based on the discontinuous Galerkin (DG) method, for the simulation of failure and crack propagation in laminated structures. The DG formulation avoids common difficulties associated with cohesive elements. Specifically, it does not introduce any artificial interfacial compliance and, in explicit dynamic analysis, it leads to a stable time increment size which is unaffected by the presence of stiff massless interfaces. This proposed method is implemented in a finite element setting. Convergence and accuracy are demonstrated in Mode I and mixed-mode delamination in both static and dynamic analyses. Significantly, numerical resultsmoreÂ Â» obtained using the proposed interface model are found to be independent of the value of the penalty factor that characterizes the DG formulation. By contrast, numerical results obtained using a classical cohesive method are found to be dependent on the cohesive penalty stiffnesses. The proposed approach is shown to yield more accurate predictions pertaining to crack propagation under mixed-mode fracture because of the advantage. Furthermore, in explicit dynamic analysis, the stable time increment size calculated with the proposed method is found to be an order of magnitude larger than the maximum allowable value for classical cohesive elements.Â«Â less
Self-Consistent Cosmological Simulations of DGP Braneworld Gravity
Schmidt, Fabian; /Chicago U., Astron. Astrophys. Ctr. /KICP, Chicago
2009-09-01
We perform cosmological N-body simulations of the Dvali-Gabadadze-Porrati braneworld model, by solving the full non-linear equations of motion for the scalar degree of freedom in this model, the brane bending mode. While coupling universally to matter, the brane-bending mode has self-interactions that become important as soon as the density field becomes non-linear. These self-interactions lead to a suppression of the field in high-density environments, and restore gravity to General Relativity. The code uses a multi-grid relaxation scheme to solve the non-linear field equation in the quasi-static approximation. We perform simulations of a flat self-accelerating DGP model without cosmological constant. However, the type of non-linear interactions of the brane-bending mode, which are the focus of this study, are generic to a wide class of braneworld cosmologies. The results of the DGP simulations are compared with standard gravity simulations assuming the same expansion history, and with DGP simulations using the linearized equation for the brane bending mode. This allows us to isolate the effects of the non-linear self-couplings of the field which are noticeable already on quasi-linear scales. We present results on the matter power spectrum and the halo mass function, and discuss the behavior of the brane bending mode within cosmological structure formation. We find that, independently of CMB constraints, the self-accelerating DGP model is strongly constrained by current weak lensing and cluster abundance measurements.
Self-Consistent Criteria for Evaluation of Neutron Interaction
Henry H.F,Newlon C.E.,Knight J.R.
2007-08-02
New safe interaction criteria for containers of fissionable materials handled at the Oak Ridge Gaseous Diffusion Plant have been developed on the basis of an interaction theory using the basic concepts of a safe solid angle subtended by interacting containers, and the multiplication factor as determined by two-group theory for an individually safe containers The calculated results agree satisfactorily with experimental data obtained with identical interacting units involving both cylinders and slabs containing highly enriched uranium, the core compositions of which were varied between H/U-235 atomic ratios of 44.3 and 337. The application of the derived interaction criteria to items containing material with low moderation or low U-235 assay, and to containers for which nuclear safety is dependent upon control of the U-235 mass or U-235 concentration is discussed.
Towards consistent nuclear models and comprehensive nuclear data...
Office of Scientific and Technical Information (OSTI)
in terms of compound nucleus reaction theory from neutron separation energy to continuum. ... Subject: 73; CROSS SECTIONS; ENERGY RANGE; FISSION; NEUTRON SEPARATION ENERGY; NUCLEAR ...
Ward identities and consistency relations for the large scale...
Office of Scientific and Technical Information (OSTI)
distribution of dark matter halos relative to that of the underlying dark matter field. ... Country of input: International Atomic Energy Agency (IAEA) Country of Publication: ...
GWI plan ensures focused, consistent approach to improvements...
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
GWI Program Manager Jim Reilly said, "GWI investments provide basic human needs and help ... in facility common areas by performing walk downs together and updating the 2012 ratings. ...
Other Participants 1998 | U.S. DOE Office of Science (SC)
Office of Science (SC) Website
School , Lincoln , NE Louisiana School for Math & Science, Natchitoches , LA McCallie ... , Freemont , CA Mississippi School for Math & Science, Columbus , MS Montgomery Blair ...
Ohmacht, Martin
2014-09-09
In a multiprocessor system, a central memory synchronization module coordinates memory synchronization requests responsive to memory access requests in flight, a generation counter, and a reclaim pointer. The central module communicates via point-to-point communication. The module includes a global OR reduce tree for each memory access requesting device, for detecting memory access requests in flight. An interface unit is implemented associated with each processor requesting synchronization. The interface unit includes multiple generation completion detectors. The generation count and reclaim pointer do not pass one another.
Microstructural Contol of the Porous Si3N4 Ceramics Consisted...
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
More Documents & Publications CX-011282: Categorical Exclusion Determination ORNL: Low-Cost Direct Bonded Aluminum (DBA) Substrates (Agreement ID:23278) Mechanical Characterization ...
On-shell consistency of the Rarita-Schwinger field formulation
Krebs, H.; Epelbaum, E.; Meissner, Ulf-G.
2009-08-15
We prove that any bilinear coupling of a massive spin-3/2 field can be brought into a gauge-invariant form suggested by Pascalutsa by means of a nonlinear field redefinition. The corresponding field transformation is given explicitly in a closed form and the implications for chiral effective field theory with explicit {delta}(1232) isobar degrees of freedom are discussed.
A scalable consistent second-order SPH solver for unsteady low...
Office of Scientific and Technical Information (OSTI)
Additional Journal Information: Journal Volume: 289; Journal Issue: C; Journal ID: ISSN 0045-7825 Publisher: Elsevier Sponsoring Org: USDOE Country of Publication: Netherlands ...
Fully self-consistent solution of the Dyson equation using a...
Office of Scientific and Technical Information (OSTI)
Additional Journal Information: Journal Volume: 91; Journal Issue: 12; Journal ID: ISSN 1098-0121 Publisher: American Physical Society Sponsoring Org: USDOE Office of Science (SC), ...
Schneemeyer, L.F.; Siegrist, T.; Besara, T.; Lundberg, M.; Sun, J.; Singh, D.J.
2015-07-15
The family of rare earth molybdenum bronzes, reduced ternary molybdates of composition LnMo{sub 16}O{sub 44,} was synthesized and a detailed structural study carried out. Bond valence sum (BVS) calculations clearly show that the molybdenum ions in tetrahedral coordination are hexavalent while the electron count in the primitive unit cell is odd. Yet, measurements show that the phases are semiconductors. The temperature dependence of the magnetic susceptibility of samples containing several different rare earth elements was measured. These measurements verified the presence of a 6.5 K magnetic phase transition not arising from the rare earth constituent, but likely associated with the unique isolated ReO{sub 3}-type Mo{sub 8}O{sub 36} structural subunits in this phase. To better understand the behavior of these materials, electronic structure calculations were performed within density functional theory. Results suggest a magnetic state in which these structural moieties have an internal ferromagnetic arrangement, with small ~1/8 Î¼{sub B} moments on each Mo. We suggest that the Mo{sub 8}O{sub 36} units behave like pseudoatoms with spin 1/2 derived from a single hole distributed over the eight Mo atoms that are strongly hybridized with the O atoms of the subunit. Interestingly, while the compound is antiferromagnetic, our calculations suggest that a field-stabilized ferromagnetic state, if achievable, will be a narrow band half-metal. - Graphical abstract: LnMo{sub 16}O{sub 44} phases comprise corner sharing tetrahedral and octahedral molybdenum ions. The MoO{sub 6} octahedra form Mo{sub 8}O{sub 36} units that are well separated and act like pseudo-atoms, accommodating 11 electrons each. - Highlights: â€¢ Single crystal X-ray diffraction refinements of LnMo{sub 16}O{sub 44} single crystals for Ln=Ce, Pr, Nd, Tb, Dy and Ho. â€¢ DFT calculations based on LaMo{sub 16}O{sub 44}. â€¢ [Mo{sub 8}O{sub 36}] units behaving as superatoms with a net magnetic moment of 1 Âµ{sub B}. â€¢ Bronze structure containing equal number of molybdenum tetrahedra and octahedral.
Method for computing self-consistent solution in a gun code
Nelson, Eric M
2014-09-23
Complex gun code computations can be made to converge more quickly based on a selection of one or more relaxation parameters. An eigenvalue analysis is applied to error residuals to identify two error eigenvalues that are associated with respective error residuals. Relaxation values can be selected based on these eigenvalues so that error residuals associated with each can be alternately reduced in successive iterations. In some examples, relaxation values that would be unstable if used alone can be used.
Retrofit Audits and Cost Estimates. A Look at Quality and Consistency
Eisenberg, L.; Shapiro, C.; Fleischer, W.
2012-10-01
Retrofit NYC Block by Block is an outreach program targeting owners of one- to four-family homes, the most common building type in New York City, with more than 600,000 structures citywide. Administered by the Pratt Center for Community Development and implemented by four nonprofit, community-based organizations, Block by Block connects residents, businesses, and religious and civic organizations in predominantly low-and moderate-income neighborhoods with one or more of a half-dozen public and private financial incentive programs that facilitate energy-efficiency retrofits. This research project sought to evaluate the approach, effectiveness, and the energy use reductions accomplished by the Retrofit NYC: Block by Block program.
Retrofit Audits and Cost Estimates: A Look at Quality and Consistency
Eisenberg, L.; Shapiro, C.; Fleischer, W.
2012-10-01
Retrofit NYC Block by Block is an outreach program targeting owners of one- to four-family homes, the most common building type in New York City, with more than 600,000 structures citywide. Administered by the Pratt Center for Community Development and implemented by four nonprofit, community based organizations, Block by Block connects residents, businesses, and religious and civic organizations in predominantly low- and moderate-income neighborhoods with one or more of a half-dozen public and private financial incentive programs that facilitate energy-efficiency retrofits. This research project sought to evaluate the approach, effectiveness, and the energy use reductions accomplished by the Retrofit NYC: Block by Block program.
Engineering Evaluation of X/Q Values Consistent with Regulatory Guide 1.145
Ross, Steven B.; Rishel, Jeremy P.; Lowry, Peter P.
2010-02-01
A goal for the Next Generation Nuclear Power (NGNP) is to demonstrate compliance with regulatory dose limits bases on an exclusion area boundary and emergency planning zones boundaries set nominally to 400 meters. This paper presents the development of the atmospheric dispersion (X/Q) estimates for use in calculating doses at this distance and evaluating the resultant X/Q for an 800 meter receptor against X/Q values submitted to the NRC for review as part of Design Control Documentation (DCD) in support of future combined licensing (COL) Applications.
Electrolyte Concentration Effect of a Photoelectrochemical Cell Consisting of TiO 2 Nanotube Anode
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Ren, Kai; Gan, Yong X.; Nikolaidis, Efstratios; Sofyani, Sharaf Al; Zhang, Lihua
2013-01-01
The photoelectrochemical responses of a TiO 2 nanotube anode in ethylene glycol (EG), glycerol, ammonia, ethanol, urea, and Na 2 S electrolytes with different concentrations were investigated. The TiO 2 nanotube anode was highly efficient in photoelectrocatalysis in these solutions under UV light illumination. The photocurrent density is obviously affected by the concentration change. Na 2 S generated the highest photocurrent density at 0, 1, and 2â€‰V bias voltages, but its concentration does not significantly affect the photocurrent density. Urea shows high open circuit voltage at proper concentration and low photocurrent at different concentrations. Externally applied bias voltage ismoreÂ Â» also an important factor that changes the photoelectrochemical reaction process. In view of the open circuit voltage, EG, ammonia, and ethanol fuel cells show the trend that the open circuit voltage (OCV) increases with the increase of the concentration of the solutions. Glycerol has the highest OCV compared with others, and it deceases with the increase in the concentration because of the high viscosity. The OCV of the urea and Na 2 S solutions did not show obvious concentration effect.Â«Â less
Significantly Shorter Fe-S Bond in Cytochrome P450-I is Consistent...
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
analyzed at Beam Line 7-3 at SSRL. Extended x-ray absorption fine structure (EXAFS) studies on multiple sets of samples revealed that the Fe-S bond in P450-I was in fact 0.09 ...
July 4, 2012: Discovery of a particle "consistent" with Higgs Boson
Broader source: Energy.gov [DOE]
Researchers announce in a seminar at the European Organization for Nuclear Research (CERN) in Geneva, Switzerland, that experiments by a global team of scientists using the Large Hadron Collider's...
Kong, Xiang-kun; Liu, Shao-Bin Bian, Bo-rui; Chen, Chen; Zhang, Hai-feng
2014-12-15
A novel, compact, and multichannel nonreciprocal absorber through a wave tunneling mechanism in epsilon-negative and matching metamaterials is theoretically proposed. Nonreciprocal absorption properties are acquired via the coupling together of evanescent and propagating waves in an asymmetric configuration, constituted of nonlinear plasma alternated with matching metamaterial. The absorption channel number can be adjusted by changing the periodic number. Due to the positive feedback between nonlinear permittivity of plasma and the inner electric field, bistable absorption and reflection are achieved. Moreover, compared with some truncated photonic crystal or multilayered designs proposed before, our design is more compact and independent of incident angle or polarization. This kind of multilayer structure offers additional opportunities to design novel omnidirectional electromagnetic wave absorbers.
Photon-number statistics of twin beams: Self-consistent measurement, reconstruction, and properties
Pe?ina, Jan Jr.; Haderka, Ond?ej; Michálek, Václav
2014-12-04
A method for the determination of photon-number statistics of twin beams using the joint signal-idler photocount statistics obtained by an iCCD camera is described. It also provides absolute quantum detection efficiency of the camera. Using the measured photocount statistics, quasi-distributions of integrated intensities are obtained. They attain negative values occurring in characteristic strips an a consequence of pairing of photons in twin beams.
A thermodynamically consistent, damage-dependent, interface debonding model for composites
Johnson, J.N.; Clements, B.E.; Addessio, F.L.; Williams, T.O.
1998-12-31
This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The ability to design composite materials and analyze processing procedures relies on the availability of constitutive models that describe their dynamic response accurately. The strength, damage evolution, and failure of interfaces within composites often dominate their macroscopic performance but are not well characterized. The design of such composites for particular applications requires adequate knowledge of interfacial characteristics. Given the large number of potential loading scenarios that an engineering composite can be subjected to, it is obviously beneficial to have reliable and accurate theoretical methods for their quantitative treatment in numerical calculation. This project addresses the fundamental aspects of interfacial debonding in composites, and examines the basic behavior in practical situations.
Shlapakovski, A. S.; Beilin, L.; Krasik, Ya. E.; Hadas, Y.; Schamiloglu, E.
2015-07-15
Nanosecond-scale evolution of plasma and RF electromagnetic fields during the release of energy from a microwave pulse compressor with a plasma interference switch was investigated numerically using the code MAGIC. The plasma was simulated in the scope of the gas conductivity model in MAGIC. The compressor embodied an S-band cavity and H-plane waveguide tee with a shorted side arm filled with pressurized gas. In a simplified approach, the gas discharge was initiated by setting an external ionization rate in a layer crossing the side arm waveguide in the location of the electric field antinode. It was found that with increasing ionization rate, the microwave energy absorbed by the plasma in the first few nanoseconds increases, but the absorption for the whole duration of energy release, on the contrary, decreases. In a hybrid approach modeling laser ignition of the discharge, seed electrons were set around the electric field antinode. In this case, the plasma extends along the field forming a filament and the plasma density increases up to the level at which the electric field within the plasma decreases due to the skin effect. Then, the avalanche rate decreases but the density still rises until the microwave energy release begins and the electric field becomes insufficient to support the avalanche process. The extraction of the microwave pulse limits its own power by terminating the rise of the plasma density and filament length. For efficient extraction, a sufficiently long filament of dense plasma must have sufficient time to be formed.
NEW BV(RI){sub C} PHOTOMETRY FOR PRAESEPE: FURTHER TESTS OF BROADBAND PHOTOMETRIC CONSISTENCY
Joner, Michael D.; Taylor, Benjamin J.; Laney, C. David; Van Wyk, Francois
2011-11-15
New BV(RI){sub C} measurements of Praesepe made at the South African Astronomical Observatory (SAAO) are presented. When those measurements are combined with those reported in previous papers in this series, it is found that they support previously determined V zero points for Praesepe, M67, and the Hyades. Support is also found for joint (V - R){sub C} and (R - I){sub C} zero points established previously for Praesepe and NGC 752. For the SAAO system of standard stars, a B - V correction to the Johnson system of about -9 mmag appears to be reasonably well established. The preferred (though not definitive) V correction is about +7 mmag. For the Landolt V system, zero-point identity with the Johnson system at a 2{sigma} level of 4.8 mmag is found, and no color term as large as 4 mmag (mag){sup -1} is detected. Updated CDS data files for Praesepe are briefly described.
Self-consistent field calculations on diatomic hydrogen in a potential well
Bunch, K.J.; Grow, R.W. )
1991-07-01
The equilibrium behavior of diatomic hydrogen in a potential well is explored. The amount of squeezing experienced by hydrogen in the well is compared to that expected for hydrogen within palladium. Results show insufficient squeezing to account for the cold fusion phenomenon.
Final Scientific/Technical Report "Arc Tube Coating System for Color Consistency"
Buelow, Roger; Jenson, Chris; Kazenski, Keith
2013-03-21
DOE has enabled the use of coating materials using low cost application methods on light sources to positively affect the output of those sources. The coatings and light source combinations have shown increased lumen output of LED fixtures (1.5%-2.0%), LED arrays (1.4%) and LED powered remote phosphor systems Ã¢Â€Â“ Philips L-Prize lamp (0.9%). We have also demonstrated lifetime enhancements (3000 hrs vs 8000 hrs) and shifting to higher CRI (51 to 65) in metal halide high intensity discharge lamps with metal oxide coatings. The coatings on LEDs and LED products are significant as the market is moving increasingly more towards LED technology. Enhancements in LED performance are demonstrated in this work through the use of available materials and low cost application processes. EFOI used low refractive index fluoropolymers and low cost dipping processes for application of the material to surfaces related to light transmission of LEDs and LED products. Materials included Teflon AF, an amorphous fluorinated polymer and fluorinated acrylic monomers. The DOE SSL Roadmap sets goals for LED performance moving into the future. EFOIÃ¢Â€Â™s coating technology is a means to shift the performance curve for LEDs. This is not limited to one type of LED, but is relevant across LED technologies. The metal halide work included the use of sol-gel solutions resulting in silicon dioxide and titanium dioxide coatings on the quartz substrates of the metal halide arc tubes. The coatings were applied using low cost dipping processes.
"Title","Creator/Author","Publication Date","OSTI Identifier...
Office of Scientific and Technical Information (OSTI)
Fusion materials science and technology research opportunities now and during the ITER era","S.J. Zinkle; J.P. Planchard; R.W. Callis; C.E. Kessel; P.J. Lee; K.A. McCarty; Various...
TITLE AUTHORS SUBJECT SUBJECT RELATED DESCRIPTION PUBLISHER AVAILABILI...
Office of Scientific and Technical Information (OSTI)
Fusion materials science and technology research opportunities now and during the ITER era S J Zinkle J P Planchard R W Callis C E Kessel P J Lee K A McCarty Various Others PLASMA...
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Wright, Aaron T.; Magnaldo, Thierry; Sontag, Ryan L.; Anderson, Lindsey N.; Sadler, Natalie C.; Piehowski, Paul D.; Gache, Yannick; Weber, Thomas J.
2013-11-27
Human phenotypes that are highly susceptible to radiation carcinogenesis have been identified. Sensitive phenotypes often display robust regulation of molecular features that modify biological response, which can facilitate identification of relevant pathways/networks. Here we interrogate primary dermal fibroblasts isolated from Gorlin syndrome patients (GDFs), who display a pronounced tumorigenic response to radiation, in comparison to normal human dermal fibroblasts (NHDFs). Our approach exploits newly developed thiol-reactive probes with a flexible click chemistry functional group to define changes in protein thiol profiles in live cell studies, which minimizes artifacts associated with cell lysis. We observe qualitative differences in protein thiol profilesmoreÂ Â» by SDS-PAGE analysis when detection by iodoacetamide vs maleimide probe chemistries are compared, and pretreatment of cells with hydrogen peroxide eliminates detection of the majority of SDS-PAGE bands. Redox probes revealed deficient expression of an apparent 55 kDa protein thiol in GDFs from independent donors, compared with NHDFs. Proteomics tentatively identified this protein as aldehyde dehydrogenase 1A1 (ALDH1A1), a key enzyme regulating retinoic acid synthesis, and this deficiency was confirmed by Western blot. Redox probes revealed additional protein thiol differences between GDFs and NHDFs, including radiation responsive annexin family members. Our results indicate a multifactorial basis for the unusual sensitivity of Gorlin syndrome to radiation carcinogenesis, and the pathways identified have plausible implications for radiation health effects.Â«Â less
Williams, Paul T.
2006-01-06
Background: Body weight increases with aging. Short-term,longitudinal exercise training studies suggest that increasing exerciseproduces acute weight loss, but it is not clear if the maintenance oflong-term, vigorous exercise attenuates age-related weight gain inproportion to the exercise dose. Methods: Prospective study of 6,119 maleand 2,221 female runners whose running distance changed less than 5 km/wkbetween their baseline and follow-up survey 7 years later. Results: Onaverage, men who ran modest (0-24 km/wk), intermediate (24-48 km/wk) orprolonged distances (>_48 km/wk) all gained weight throughage 64,however, those who ran ?48 km/wk had one-half the average annual weightgain of those who ran<24 km/wk. Age-related weight gain, and itsreduction by running, were both greater in younger than older men. Incontrast, men s gain in waist circumference with age, and its reductionby running, were the same in older and younger men. Women increased theirbody weight and waist and hip circumferences over time, regardless ofage, which was also reduced in proportion to running distance. In bothsexes, running did not attenuate weight gain uniformly, but ratherdisproportionately prevented more extreme increases. Conclusion: Men andwomen who remain vigorously active gain less weight as they age and thereduction is in proportion to the exercise dose.
Benedict, Lorin X.; Aberg, Daniel; Soderlind, Per; Sadigh, Babak; Daene, Markus
2015-10-26
We explore the use of particular variants of DFT + U and DFT + orbital polarization (OP) to calculate the electronic structure and magnetic properties of YCo5 under hydrostatic pressures up to 600 kbar. While the speci c DFT + U (with U= 0.75 eV) and DFT + OP schemes we employ produce magneto-crystalline anisotropy energies for YCo5 in good agreement with experiments performed in ambient conditions, our DFT + U results are shown to greatly overestimate the pressure at which a high-spin to low-spin (HS-LS) transition is known to occur. In contrast, our DFT + OP results predict the HS-LS transition to occur at the same stress as DFT, and in better agreement with experiment. This sensitivity suggests that care should be taken when attempting to model magnetic properties with self-interaction and/or correlation corrections to DFT for this and related materials, and highlights the usefulness of moderate pressure as an additional parameter to vary when discriminating between candidate theoretical schemes.
Stavrakou, T.; Muller, J. F.; Bauwens, M.; De Smedt, I.; Van Roozendael, M.; De Maziere, M.; Vigouroux, C.; Hendrick, F.; George, M.; Clerbaux, C.; Coheur, P-F; Guenther, Alex B.
2015-10-26
The vertical columns of formaldehyde (HCHO) retrieved from two satellite instruments, the Global Ozone Monitoring Instrument-2 (GOME-2) on Metop-A and the Ozone Monitoring Instrument (OMI) on Aura, are used to constrain global emissions of HCHO precursors from open fires, vegetation and human activities in the year 2010. To this end, the emissions are varied and optimized using the ad-joint model technique in the IMAGESv2 global CTM (chem-ical transport model) on a monthly basis and at the model res-olution. Given the different local overpass times of GOME- 2 (09:30 LT) and OMI (13:30 LT), the simulated diurnal cy-cle of HCHO columns is investigated and evaluated against ground-based optical measurements at seven sites in Europe, China and Africa. The modeled diurnal cycle exhibits large variability, reflecting competition between photochemistry and emission variations, with noon or early afternoon max-ima at remote locations (oceans) and in regions dominated by anthropogenic emissions, late afternoon or evening max-ima over fire scenes, and midday minima in isoprene-rich re-gions. The agreement between simulated and ground-based columns is generally better in summer (with a clear after-noon maximum at mid-latitude sites) than in winter, and the annually averaged ratio of afternoon to morning columns is slightly higher in the model (1.126) than in the ground-based measurements (1.043).The anthropogenic VOC (volatile organic compound) sources are found to be weakly constrained by the inversions on the global scale, mainly owing to their generally minor contribution to the HCHO columns, except over strongly pol-luted regions, like China. The OMI-based inversion yields total flux estimates over China close to the bottom-up inven-tory (24.6 vs. 25.5 TgVOC yr^{-1} in the a priori) with, how-ever, pronounced increases in the northeast of China and re-ductions in the south. Lower fluxes are estimated based on GOME-2 HCHO columns (20.6 TgVOC yr^{-1}), in particular over the northeast, likely reflecting mismatches between the observed and the modeled diurnal cycle in this region.
Wang, Hanyu; Wang, Xu; Yu, Junsheng E-mail: jsyu@uestc.edu.cn; Zhou, Jie; Lu, Zhiyun E-mail: jsyu@uestc.edu.cn
2014-08-11
A high performance organic integrated device (OID) with ultraviolet photodetective and electroluminescent (EL) properties was fabricated by using a charge-transfer-featured naphthalimide derivative of 6-(3,5-bis-[9-(4-t-butylphenyl)-9H-carbazol-3-yl]-phenoxy)-2- (4-t-butylphenyl)-benzo[de]isoquinoline-1,3-dione (CzPhONI) as the active layer. The results showed that the OID had a high detectivity of 1.5â€‰Ã—â€‰10{sup 11} Jones at âˆ’3â€‰V under the UV-350â€‰nm illumination with an intensity of 0.6 mW/cm{sup 2}, and yielded an exciplex EL light emission with a maximum brightness of 1437â€‰cd/m{sup 2}. Based on the energy band diagram, both the charge transfer feature of CzPhONI and matched energy level alignment were responsible for the dual ultraviolet photodetective and EL functions of OID.
Beren Glyum, A.S.; Goranskaya, T.P.; Karel'skii, V.V.; Lakhman, L.I.; Mund, S.L.; Zolotukhin, V.E.
1986-08-01
A study was carried out on the possibility of preparation of heterogeneous palladium catalysts for the selective hydrogenation of unsaturated compounds with different distributions of the active component on ..gamma..-Al/sub 2/O/sub 3/ granules. A regression equation was obtained relating the parameters of the preparation of these catalysts (palladium concentration in solution, temperature, impregnation time and pH) with the extent of the penetration of palladium into the support granule (l). A relationship was established between the parameters (l), palladium concentration in the catalyst, activity and selectivity in the hydrogenation of dienes in liquid pyrolysis products. The extremal curves for activity and selectivity are explained with the framework of a model taking account of the effect on the concentration of the active component, its dispersion, and the reaction conditions on the hydrogenation parameters.
Sato, Yuichi; Naya, Shin-ichi; Tada, Hiroaki
2015-10-01
Ultrathin Cu layers (âˆ¼2 atomic layers) have been selectively formed on the Au surfaces of Au nanoparticle-loaded rutile TiO{sub 2} (Au@Cu/TiO{sub 2}) by a deposition precipitation-photodeposition technique. Cyclic voltammetry and photochronopotentiometry measurements indicate that the reaction proceeds via the underpotential deposition. The ultrathin Cu shell drastically increases the activity of Au/TiO{sub 2} for the selective oxidation of amines to the corresponding aldehydes under visible-light irradiation (Î» > 430 nm). Photochronoamperometry measurements strongly suggest that the striking Cu shell effect stems from the enhancement of the charge separation in the localized surface plasmon resonance-excited Au/TiO{sub 2}.
The O VII X-Ray Forest Toward Markarian 421: Consistency between XMM-Newton and Chandra
Kaastra, J.S.; Werner, N.; Herder, J.W.A.den; Paerels, F.B.S.; de Plaa, J.; Rasmussen, A.P.; de Vries, C.P.; /SRON, Utrecht
2006-04-28
Recently the first detections of highly ionized gas associated with two Warm-Hot Intergalactic Medium (WHIM) filaments have been reported. The evidence is based on X-ray absorption lines due to O VII and other ions observed by Chandra towards the bright blazar Mrk 421. We investigate the robustness of this detection by a re-analysis of the original Chandra LETGS spectra, the analysis of a large set of XMM-Newton RGS spectra of Mrk 421, and additional Chandra observations. We address the reliability of individual spectral features belonging to the absorption components, and assess the significance of the detection of these components. We also use Monte Carlo simulations of spectra. We confirm the apparent strength of several features in the Chandra spectra, but demonstrate that they are statistically not significant. This decreased significance is due to the number of redshift trials that are made and that are not taken into account in the original discovery paper. Therefore these features must be attributed to statistical fluctuations. This is confirmed by the RGS spectra, which have a higher signal to noise ratio than the Chandra spectra, but do not show features at the same wavelengths. Finally, we show that the possible association with a Ly{alpha} absorption system also lacks sufficient statistical evidence. We conclude that there is insufficient observational proof for the existence of the two proposed WHIM filaments towards Mrk 421, the brightest X-ray blazar on the sky. Therefore, the highly ionized component of the WHIM still remains to be discovered.
Ledwig, Tim; Silva, Antonio
2010-09-01
We investigate the form factors of the chiral-odd nucleon matrix element of the tensor current. In particular, we aim at the anomalous tensor magnetic form factors of the nucleon within the framework of the SU(3) and SU(2) chiral quark-soliton model. We consider 1/N{sub c} rotational corrections and linear effects of SU(3) symmetry breaking with the symmetry-conserving quantization employed. We first obtain the results of the anomalous tensor magnetic moments for the up and down quarks: {kappa}{sub T}{sup u}=3.56 and {kappa}{sub T}{sup d}=1.83, respectively. The strange anomalous tensor magnetic moment is yielded to be {kappa}{sub T}{sup s}=0.2{approx}-0.2, that is compatible with zero. We also calculate the corresponding form factors {kappa}{sub T}{sup q}(Q{sup 2}) up to a momentum transfer Q{sup 2{<=}}1 GeV{sup 2} at a renormalization scale of 0.36 GeV{sup 2}.
Kaplan, D.A.
1981-01-01
As the nation moves into the 1980s, development of our domestic energy resources must surely be the number one priority of energy policy. Important natural resources are owned by the Federal government and must be dedicated to development in the public interest. This includes a government leasing program which fosters competitive and efficient development of these resources by private companies. Through its antitrust review of individual leases and its general advocacy of competition in the leasing program, the Department of Justice seeks to bring the prospect of a sound national energy policy closer to reality. Examples of how this review functions are drawn from the Outer Continental Shelf Land Acts Amendments of 1978 and the Federal Coal Leasing Amendments Act of 1975. 32 references.
Broader source: Energy.gov [DOE]
Poster presentation at the 2007 Diesel Engine-Efficiency & Emissions Research Conference (DEER 2007). 13-16 August, 2007, Detroit, Michigan. Sponsored by the U.S. Department of Energy's (DOE) Office of FreedomCAR and Vehicle Technologies (OFCVT).
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
Ca rlsbad , New Mexico 88221 May 20,2011 Mr. John Kieling, Acting Bureau Chief Hazardous Waste Bureau New Mexico Environment Department 2905 Rodeo Park Drive East, Building 1 Santa Fe , New Mexico 87505-6303 Subject: Request for Permit Modification Determination for Hazardous Waste Facility Permit, Permit Number: NM4890139088-TSDF Dear Mr. Kieling: In accordance with 20.4.1.900 NMAC (incorporating 40 CFR Â§270.42(d)) , the Permittees are requesting a determination that the enclosed permit
Joseph, S.D.; Errey, S.; Thomas, M.; Kruger, P.
1996-12-31
Biomass energy is widely used in many processing industries in the ASEAN region. The residue produced by agricultural and wood processing plant is either inefficiently combusted in simple furnaces or in the open, or disposed of in land fill sites or in rivers. Many of these industries are paying high prices for electricity in rural areas and/or supply is unreliable. An ASEAN/Australian cooperation program has been under way for the last ten years to introduce clean burning biomass fired heat and/or combined heat and power equipment. It aims to transfer Australian know how in the design and manufacture of fluidised bed CHP technology to the ASEAN region. The main participants involved in the program include SIRIM and UKM in Malaysia, PCIERD, FPRI and Asia Ratan in the Philippines, King Monkutt Institute of Technology (KMITT) in Thailand, LIPI and ITB in Indonesia, and the University of Singapore. In this paper an outline of the program will be given including results of market research and development undertaken into fluidised bed combustion, the proposed plant design and costings, and research and development undertaken into modem steam engine technology. It will be shown that all of the projects to be undertaken are financially viable. In particular the use of simple low cost high efficient steam engines ensures that the smaller CHP plant (50-100 kWe) can be viable.
Observational consistency and future predictions for a 3.5 keV ALP to photon line
Alvarez, Pedro D.; Conlon, Joseph P.; Day, Francesca V.; Marsh, M.C. David; Rummel, Markus
2015-04-09
Motivated by the possibility of explaining the 3.5 keV line through dark matter decaying to axion-like particles that subsequently convert to photons, we study ALP-photon conversion for sightlines passing within 50 pc of the galactic centre. Conversion depends on the galactic centre magnetic field which is highly uncertain. For fields at low or mid-range of observational estimates (10â€“100 Î¼G), no observable signal is possible. For fields at the high range of observational estimates (a pervasive poloidal mG field over the central 150 pc) it is possible to generate sufficient signal to explain recent observations of a 3.5 keV line in the galactic centre. In this scenario, the galactic centre line signal comes predominantly from the region with z>20pc, reconciling the results from the Chandra and XMM-Newton X-ray telescopes. The dark matter to ALP to photon scenario also naturally predicts the non-observation of the 3.5 keV line in stacked galaxy spectra. We further explore predictions for the line flux in galaxies and suggest a set of galaxies that is optimised for observing the 3.5 keV line in this model.
Consistent analysis of the [70,1{sup -}] baryon properties in the 1/N{sub c} expansion
Gonzalez de Urreta, E. J.; Scoccola, Norberto N.
2011-05-23
We report on the application of the 1/N{sub c} expansion of QCD to the description of the properties of non-strange excited baryons belonging to the [70,1{sup -}]-plet. In particular, we present the results of an improved determination of the corresponding mixing angles obtained by performing a simultaneous fit of masses, strong decay widths and e.m. helicity amplitudes. We find {theta}{sub 1} = 0.40(8) and {theta}{sub 3} = 2.81(10). These values are compatible with those determined in previous non-global analyses but have smaller uncertainties.
Starling, K.E.; Lee, L.L.; Kumar, K.H.
1981-01-01
During the first half year of this research program the following elements of research have been performed: (1) the development of an improved pure component data bank, including collection and processing of data which is 70% complete as to substance, (2) calculation of distillable coal fluid thermodynamic properties using a multiparameter corresponding states correlation, (3) application of the most general density-cubic equation of pure fluids and (4) initiation of research to extend the corresponding states correlation framework to polar fluids. Primary conclusions of the first phase of this research program are that the three parameter corresponding states correlation predicts lighter coal fluid properties to a reasonable level of accuracy, and that a cubic equation can predict pure fluid thermodynamic properties on par with non-cubic equations of state.