TRIQS: A toolbox for research on interacting quantum systems

NASA Astrophysics Data System (ADS)

Parcollet, Olivier; Ferrero, Michel; Ayral, Thomas; Hafermann, Hartmut; Krivenko, Igor; Messio, Laura; Seth, Priyanka

2015-11-01

We present the TRIQS library, a Toolbox for Research on Interacting Quantum Systems. It is an open-source, computational physics library providing a framework for the quick development of applications in the field of many-body quantum physics, and in particular, strongly-correlated electronic systems. It supplies components to develop codes in a modern, concise and efficient way: e.g. Green's function containers, a generic Monte Carlo class, and simple interfaces to HDF5. TRIQS is a C++/Python library that can be used from either language. It is distributed under the GNU General Public License (GPLv3). State-of-the-art applications based on the library, such as modern quantum many-body solvers and interfaces between density-functional-theory codes and dynamical mean-field theory (DMFT) codes are distributed along with it.

Progress on a high current density low cost Niobium3Tin conductor scaleable to modern niobium titanium production

NASA Astrophysics Data System (ADS)

Zeitlin, Bruce A.; Pyon, Taeyoung; Gregory, Eric; Scanlan, R. M.

2002-05-01

A number of configurations of a mono element internal tin conductor (MEIT) were fabricated designed to explore the effect of local ratio, niobium content, and tin content on the overall current density. Critical current densities on four configurations were measured, two to 17T. Current density as a function of filament size was also measured with filaments sizes ranging from 1.8 to 7.1 microns. A Nb60wt%Ta barrier was also explored as a means to reduce the high cost of the Tantalum barrier. The effectiveness of radial copper channels in high Nb conductors is also evaluated. Results are used to suggest designs for more optimized conductors.

Ab-initio investigation of Rb substitution in KTP single crystal

NASA Astrophysics Data System (ADS)

Ghoohestani, Marzieh; Arab, Ali; Hashemifar, S. Javad; Sadeghi, Hossein

2018-01-01

The effects of rubidium doping on the structural, electronic, and optical properties of KTiOPO4 (KTP) are investigated in the framework of density functional theory. The equilibrium structural parameters of KTP and RbTiOPO4 (RTP) are calculated within the local density and Perdew-Burke-Ernzerhof (PBE), Wu-Cohen, and PBEsol formulation of generalized gradient approximations. We discuss that PBEsol predicts better equilibrium parameters for the KTP alloy. In addition, the variation of lattice constants and Ti-O-Ti bond angles are evaluated as a function of rubidium concentration. The modern modified Becke-Johnson functional is applied for more accurate band gap determination in the pure and alloyed KTP/RTP compounds. The phenomenological pseudoinversion parameter is calculated for a qualitative understanding of the effect of impurity on a non-linear optical response of KTP. We also analyze the behavior of the dielectric function, dispersive refractive indices, and birefringence of KTP/RTP alloys.

Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation

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

Mao, Yuezhi; Horn, Paul R.; Mardirossian, Narbe

2016-07-28

Recently developed density functionals have good accuracy for both thermochemistry (TC) and non-covalent interactions (NC) if very large atomic orbital basis sets are used. To approach the basis set limit with potentially lower computational cost, a new self-consistent field (SCF) scheme is presented that employs minimal adaptive basis (MAB) functions. The MAB functions are optimized on each atomic site by minimizing a surrogate function. High accuracy is obtained by applying a perturbative correction (PC) to the MAB calculation, similar to dual basis approaches. Compared to exact SCF results, using this MAB-SCF (PC) approach with the same large target basis set producesmore » <0.15 kcal/mol root-mean-square deviations for most of the tested TC datasets, and <0.1 kcal/mol for most of the NC datasets. The performance of density functionals near the basis set limit can be even better reproduced. With further improvement to its implementation, MAB-SCF (PC) is a promising lower-cost substitute for conventional large-basis calculations as a method to approach the basis set limit of modern density functionals.« less

The journey from forensic to predictive materials science using density functional theory

DOE PAGES

Schultz, Peter A.

2017-09-12

Approximate methods for electronic structure, implemented in sophisticated computer codes and married to ever-more powerful computing platforms, have become invaluable in chemistry and materials science. The maturing and consolidation of quantum chemistry codes since the 1980s, based upon explicitly correlated electronic wave functions, has made them a staple of modern molecular chemistry. Here, the impact of first principles electronic structure in physics and materials science had lagged owing to the extra formal and computational demands of bulk calculations.

The journey from forensic to predictive materials science using density functional theory

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

Schultz, Peter A.

Approximate methods for electronic structure, implemented in sophisticated computer codes and married to ever-more powerful computing platforms, have become invaluable in chemistry and materials science. The maturing and consolidation of quantum chemistry codes since the 1980s, based upon explicitly correlated electronic wave functions, has made them a staple of modern molecular chemistry. Here, the impact of first principles electronic structure in physics and materials science had lagged owing to the extra formal and computational demands of bulk calculations.

An inventory of multipurpose avenue trees of urban Chandigarh, India

Treesearch

R. K. Kohli; H. P. Singh; Daizy R. Batish

2000-01-01

Trees in urban ecosystems play a very significant role in environmental protection by checking air and noise pollutants, abating wind, and handling many other functions, in India, Chandigarh is the most modern and environmentally safe city and qualifies to be called a GREEN CITY because of its rich tree component. This is so in spite of its high population density,...

Time-dependent density-functional theory in massively parallel computer architectures: the octopus project

NASA Astrophysics Data System (ADS)

Andrade, Xavier; Alberdi-Rodriguez, Joseba; Strubbe, David A.; Oliveira, Micael J. T.; Nogueira, Fernando; Castro, Alberto; Muguerza, Javier; Arruabarrena, Agustin; Louie, Steven G.; Aspuru-Guzik, Alán; Rubio, Angel; Marques, Miguel A. L.

2012-06-01

Octopus is a general-purpose density-functional theory (DFT) code, with a particular emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the ongoing efforts to achieve the parallelization of octopus. We focus on the real-time variant of TDDFT, where the time-dependent Kohn-Sham equations are directly propagated in time. This approach has great potential for execution in massively parallel systems such as modern supercomputers with thousands of processors and graphics processing units (GPUs). For harvesting the potential of conventional supercomputers, the main strategy is a multi-level parallelization scheme that combines the inherent scalability of real-time TDDFT with a real-space grid domain-partitioning approach. A scalable Poisson solver is critical for the efficiency of this scheme. For GPUs, we show how using blocks of Kohn-Sham states provides the required level of data parallelism and that this strategy is also applicable for code optimization on standard processors. Our results show that real-time TDDFT, as implemented in octopus, can be the method of choice for studying the excited states of large molecular systems in modern parallel architectures.

Time-dependent density-functional theory in massively parallel computer architectures: the OCTOPUS project.

PubMed

Andrade, Xavier; Alberdi-Rodriguez, Joseba; Strubbe, David A; Oliveira, Micael J T; Nogueira, Fernando; Castro, Alberto; Muguerza, Javier; Arruabarrena, Agustin; Louie, Steven G; Aspuru-Guzik, Alán; Rubio, Angel; Marques, Miguel A L

2012-06-13

Octopus is a general-purpose density-functional theory (DFT) code, with a particular emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the ongoing efforts to achieve the parallelization of octopus. We focus on the real-time variant of TDDFT, where the time-dependent Kohn-Sham equations are directly propagated in time. This approach has great potential for execution in massively parallel systems such as modern supercomputers with thousands of processors and graphics processing units (GPUs). For harvesting the potential of conventional supercomputers, the main strategy is a multi-level parallelization scheme that combines the inherent scalability of real-time TDDFT with a real-space grid domain-partitioning approach. A scalable Poisson solver is critical for the efficiency of this scheme. For GPUs, we show how using blocks of Kohn-Sham states provides the required level of data parallelism and that this strategy is also applicable for code optimization on standard processors. Our results show that real-time TDDFT, as implemented in octopus, can be the method of choice for studying the excited states of large molecular systems in modern parallel architectures.

Evaluation of modern DFT functionals and G3n-RAD composite methods in the modelization of organic singlet diradicals.

PubMed

López-Carballeira, Diego; Ruipérez, Fernando

2016-04-01

The evaluation of four high-level composite methods based on the modification of Gaussian-3 (G3) theory for radicals and 18 exchange-correlation density functionals, including modern long-range and dispersion-corrected functionals, in the modelization of singlet diradicals has been performed in this work. Structural parameters and properties such as singlet-triplet gaps, electron affinities, ionization potentials, dipole moments, enthalpies of formation, and bond dissociation energies have been calculated in a set of six well-characterized singlet diradicals, and benchmarked against experimental data and wavefunction-based CASSCF/CASPT2 calculations. The complexity of the open-shell singlet ground state is revealed in the difficulties to properly represent the diradical character reported by some DFT functionals, specially those that do not comprise a certain amount of Hartree-Fock exchange in their formulation. We find that STGs, EAs, dipole moments, and thermochemical properties are, in general, satisfactorily calculated, while for IPs larger deviations with respect to the experiments are found in all cases. The best overall performance is accounted for by hybrid functionals, including some of the long-range corrected functionals, but also pure functionals, comprising the kinetic energy density in their formulation, are found to be competent. Composite methods perform satisfactorily, especially G3(MP2)-RAD and G3X(MP2)-RAD, which calculate singlet-triplet gaps and electron affinities more accurately. On the other hand, G3-RAD and G3X-RAD provide better ionization potentials. This study emphasizes that the use of recently developed functionals, within the broken symmetry approximation, is an appropriate tool for the simulation of organic singlet diradicals, with similar accuracy compared to more expensive composite methods. Nevertheless, suitable selection of the methodology is still crucial for the accomplishment of accurate results.

Empirical temperature-dependent intermolecular potentials determined by data mining from crystal data

NASA Astrophysics Data System (ADS)

Hofmann, D. W. M.; Kuleshova, L. N.

2018-05-01

Modern force fields are accurate enough to describe thermal effects in molecular crystals. Here, we have extended our earlier approach to discrete force fields for various temperatures to a force field with a continuous function. For the parametrisation of the force field, we used data mining on experimental structures with the temperature as an additional descriptor. The obtained force field can be used to minimise energy at a finite temperature and for molecular dynamics with zero-K potentials. The applicability of the method has been demonstrated for the prediction of crystal density, temperature density gradients and transition temperature.

Linear Calibration of Radiographic Mineral Density Using Video-Digitizing Methods

NASA Technical Reports Server (NTRS)

Martin, R. Bruce; Papamichos, Thomas; Dannucci, Greg A.

1990-01-01

Radiographic images can provide quantitative as well as qualitative information if they are subjected to densitometric analysis. Using modern video-digitizing techniques, such densitometry can be readily accomplished using relatively inexpensive computer systems. However, such analyses are made more difficult by the fact that the density values read from the radiograph have a complex, nonlinear relationship to bone mineral content. This article derives the relationship between these variables from the nature of the intermediate physical processes, and presents a simple mathematical method for obtaining a linear calibration function using a step wedge or other standard.

Density-tunable lightweight polymer composites with dual-functional ability of efficient EMI shielding and heat dissipation.

PubMed

Lee, Seung Hwan; Yu, Seunggun; Shahzad, Faisal; Kim, Woo Nyon; Park, Cheolmin; Hong, Soon Man; Koo, Chong Min

2017-09-21

Lightweight dual-functional materials with high EMI shielding performance and thermal conductivity are of great importance in modern cutting-edge applications, such as mobile electronics, automotive, aerospace, and military. Unfortunately, a clear material solution has not emerged yet. Herein, we demonstrate a simple and effective way to fabricate lightweight metal-based polymer composites with dual-functional ability of excellent EMI shielding effectiveness and thermal conductivity using expandable polymer bead-templated Cu hollow beads. The low-density Cu hollow beads (ρ ∼ 0.44 g cm -3 ) were fabricated through electroless plating of Cu on the expanded polymer beads with ultralow density (ρ ∼ 0.02 g cm -3 ). The resulting composites that formed a continuous 3D Cu network with a very small Cu content (∼9.8 vol%) exhibited excellent EMI shielding (110.7 dB at 7 GHz) and thermal conductivity (7.0 W m -1 K -1 ) with isotropic features. Moreover, the densities of the composites are tunable from 1.28 to 0.59 g cm -3 in accordance with the purpose of their applications. To the best of our knowledge, the resulting composites are the best lightweight dual-functional materials with exceptionally high EMI SE and thermal conductivity performance among synthetic polymer composites.

Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag{sub 2}/graphene

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

Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es; Mitrushchenkov, Alexander O.; Stoll, Hermann

2015-09-14

A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag{sub 2}/graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] by including periodic boundary conditions while the dispersion is parametrized via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. Starting with the elementary cluster unit of the target surface (benzene), continuing through the realistic cluster model (coronene), andmore » ending with the periodic model of the extended system, modern ab initio methodologies for intermolecular interactions as well as state-of-the-art van der Waals-corrected density functional-based approaches are put together both to assess the accuracy of the composite scheme and to better characterize the Ag{sub 2}/graphene interaction. The present work illustrates how the combination of DFT and post-HF perspectives may be efficient to design simple and reliable ab initio-based schemes in extended systems for surface science applications.« less

What Is the Use of Elephant Hair?

PubMed Central

Myhrvold, Conor L.; Stone, Howard A.; Bou-Zeid, Elie

2012-01-01

The idea that low surface densities of hairs could be a heat loss mechanism is understood in engineering and has been postulated in some thermal studies of animals. However, its biological implications, both for thermoregulation as well as for the evolution of epidermal structures, have not yet been noted. Since early epidermal structures are poorly preserved in the fossil record, we study modern elephants to infer not only the heat transfer effect of present-day sparse hair, but also its potential evolutionary origins. Here we use a combination of theoretical and empirical approaches, and a range of hair densities determined from photographs, to test whether sparse hairs increase convective heat loss from elephant skin, thus serving an intentional evolutionary purpose. Our conclusion is that elephants are covered with hair that significantly enhances their thermoregulation ability by over 5% under all scenarios considered, and by up to 23% at low wind speeds where their thermoregulation needs are greatest. The broader biological significance of this finding suggests that maintaining a low-density hair cover can be evolutionary purposeful and beneficial, which is consistent with the fact that elephants have the greatest need for heat loss of any modern terrestrial animal because of their high body-volume to skin-surface ratio. Elephant hair is the first documented example in nature where increasing heat transfer due to a low hair density covering may be a desirable effect, and therefore raises the possibility of such a covering for similarly sized animals in the past. This elephant example dispels the widely-held assumption that in modern endotherms body hair functions exclusively as an insulator and could therefore be a first step to resolving the prior paradox of why hair was able to evolve in a world much warmer than our own. PMID:23071700

Rationally designed polyimides for high-energy density capacitor applications.

PubMed

Ma, Rui; Baldwin, Aaron F; Wang, Chenchen; Offenbach, Ido; Cakmak, Mukerrem; Ramprasad, Rampi; Sotzing, Gregory A

2014-07-09

Development of new dielectric materials is of great importance for a wide range of applications for modern electronics and electrical power systems. The state-of-the-art polymer dielectric is a biaxially oriented polypropylene (BOPP) film having a maximal energy density of 5 J/cm(3) and a high breakdown field of 700 MV/m, but with a limited dielectric constant (∼2.2) and a reduced breakdown strength above 85 °C. Great effort has been put into exploring other materials to fulfill the demand of continuous miniaturization and improved functionality. In this work, a series of polyimides were investigated as potential polymer materials for this application. Polyimide with high dielectric constants of up to 7.8 that exhibits low dissipation factors (<1%) and high energy density around 15 J/cm(3), which is 3 times that of BOPP, was prepared. Our syntheses were guided by high-throughput density functional theory calculations for rational design in terms of a high dielectric constant and band gap. Correlations of experimental and theoretical results through judicious variations of polyimide structures allowed for a clear demonstration of the relationship between chemical functionalities and dielectric properties.

Modern Possibilities for Calculating Some Properties of Molecules and Crystals from the Experimental Electron Density

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

Stash, A.I.; Tsirelson, V.G.

2005-03-01

Methods for calculating some properties of molecules and crystals from the electron density reconstructed from a precise X-ray diffraction experiment using the multipole model are considered. These properties include, on the one hand, the characteristics of the electron density and the inner-crystal electrostatic field and, on the other hand, the local electronic energies (kinetic, potential, total), the exchange energy density, the electron-pair localization function, the localized-orbital locator, the effective crystal potential, and others. It is shown that the integration of these characteristics over pseudoatomic volumes bounded by the surfaces of the zero flux of the electron density gradient makes itmore » possible to characterize directly from an experiment the properties of molecules and crystals in terms of the atomic contributions. The computer program WinXPRO2004, realizing these possibilities, is briefly described.« less

Application of double-hybrid density functionals to charge transfer in N-substituted pentacenequinones.

PubMed

Sancho-García, J C

2012-05-07

A set of N-heteroquinones, deriving from oligoacenes, have been recently proposed as n-type organic semiconductors with high electron mobilities in thin-film transistors. Generally speaking, this class of compounds self-assembles in neighboring π-stacks linked by weak hydrogen bonds. We aim at theoretically characterizing here the sequential charge transport (hopping) process expected to take place across these arrays of molecules. To do so, we need to accurately address the preferred packing of these materials simultaneously to single-molecule properties related to charge-transfer events, carefully employing dispersion-corrected density functional theory methods to accurately extract the key molecular parameters governing this phenomenon at the nanoscale. This study confirms the great deal of interest around these compounds, since controlled functionalization of model molecules (i.e., pentacene) allows to efficiently tune the corresponding charge mobilities, and the capacity of modern quantum-chemical methods to predict it after rationalizing the underlying structure-property relationships.

Microscopically based energy density functionals for nuclei using the density matrix expansion. II. Full optimization and validation

NASA Astrophysics Data System (ADS)

Navarro Pérez, R.; Schunck, N.; Dyhdalo, A.; Furnstahl, R. J.; Bogner, S. K.

2018-05-01

Background: Energy density functional methods provide a generic framework to compute properties of atomic nuclei starting from models of nuclear potentials and the rules of quantum mechanics. Until now, the overwhelming majority of functionals have been constructed either from empirical nuclear potentials such as the Skyrme or Gogny forces, or from systematic gradient-like expansions in the spirit of the density functional theory for atoms. Purpose: We seek to obtain a usable form of the nuclear energy density functional that is rooted in the modern theory of nuclear forces. We thus consider a functional obtained from the density matrix expansion of local nuclear potentials from chiral effective field theory. We propose a parametrization of this functional carefully calibrated and validated on selected ground-state properties that is suitable for large-scale calculations of nuclear properties. Methods: Our energy functional comprises two main components. The first component is a non-local functional of the density and corresponds to the direct part (Hartree term) of the expectation value of local chiral potentials on a Slater determinant. Contributions to the mean field and the energy of this term are computed by expanding the spatial, finite-range components of the chiral potential onto Gaussian functions. The second component is a local functional of the density and is obtained by applying the density matrix expansion to the exchange part (Fock term) of the expectation value of the local chiral potential. We apply the UNEDF2 optimization protocol to determine the coupling constants of this energy functional. Results: We obtain a set of microscopically constrained functionals for local chiral potentials from leading order up to next-to-next-to-leading order with and without three-body forces and contributions from Δ excitations. These functionals are validated on the calculation of nuclear and neutron matter, nuclear mass tables, single-particle shell structure in closed-shell nuclei, and the fission barrier of 240Pu. Quantitatively, they perform noticeably better than the more phenomenological Skyrme functionals. Conclusions: The inclusion of higher-order terms in the chiral perturbation expansion seems to produce a systematic improvement in predicting nuclear binding energies while the impact on other observables is not really significant. This result is especially promising since all the fits have been performed at the single-reference level of the energy density functional approach, where important collective correlations such as center-of-mass correction, rotational correction, or zero-point vibrational energies have not been taken into account yet.

A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding.

PubMed

Scemama, Anthony; Renon, Nicolas; Rapacioli, Mathias

2014-06-10

We present an algorithm and its parallel implementation for solving a self-consistent problem as encountered in Hartree-Fock or density functional theory. The algorithm takes advantage of the sparsity of matrices through the use of local molecular orbitals. The implementation allows one to exploit efficiently modern symmetric multiprocessing (SMP) computer architectures. As a first application, the algorithm is used within the density-functional-based tight binding method, for which most of the computational time is spent in the linear algebra routines (diagonalization of the Fock/Kohn-Sham matrix). We show that with this algorithm (i) single point calculations on very large systems (millions of atoms) can be performed on large SMP machines, (ii) calculations involving intermediate size systems (1000-100 000 atoms) are also strongly accelerated and can run efficiently on standard servers, and (iii) the error on the total energy due to the use of a cutoff in the molecular orbital coefficients can be controlled such that it remains smaller than the SCF convergence criterion.

Ecocultural range-expansion scenarios for the replacement or assimilation of Neanderthals by modern humans.

PubMed

Wakano, Joe Yuichiro; Gilpin, William; Kadowaki, Seiji; Feldman, Marcus W; Aoki, Kenichi

2018-02-01

Recent archaeological records no longer support a simple dichotomous characterization of the cultures/behaviors of Neanderthals and modern humans, but indicate much cultural/behavioral variability over time and space. Thus, in modeling the replacement or assimilation of Neanderthals by modern humans, it is of interest to consider cultural dynamics and their relation to demographic change. The ecocultural framework for the competition between hominid species allows their carrying capacities to depend on some measure of the levels of culture they possess. In the present study both population densities and the densities of skilled individuals in Neanderthals and modern humans are spatially distributed and subject to change by spatial diffusion, ecological competition, and cultural transmission within each species. We analyze the resulting range expansions in terms of the demographic, ecological and cultural parameters that determine how the carrying capacities relate to the local densities of skilled individuals in each species. Of special interest is the case of cognitive and intrinsic-demographic equivalence of the two species. The range expansion dynamics may consist of multiple wave fronts of different speeds, each of which originates from a traveling wave solution. Properties of these traveling wave solutions are mathematically derived. Depending on the parameters, these traveling waves can result in replacement of Neanderthals by modern humans, or assimilation of the former by the latter. In both the replacement and assimilation scenarios, the first wave of intrusive modern humans is characterized by a low population density and a low density of skilled individuals, with implications for archaeological visibility. The first invasion is due to weak interspecific competition. A second wave of invasion may be induced by cultural differences between moderns and Neanderthals. Spatially and temporally extended coexistence of the two species, which would have facilitated the transfer of genes from Neanderthal into modern humans and vice versa, is observed in the traveling waves, except when niche overlap between the two species is extremely high. Archaeological findings on the spatial and temporal distributions of the Initial Upper Palaeolithic and the Early Upper Palaeolithic and of the coexistence of Neanderthals and modern humans are discussed. Copyright © 2017 Elsevier Inc. All rights reserved.

Physical access to health facilities and contraceptive use in Kenya: evidence from the 2008-2009 Kenya Demographic and Health Survey.

PubMed

Ettarh, Remare R; Kyobutungi, Catherine

2012-09-01

The objective of the study was to determine the spatial variation in modern contraceptive use and unmet need for family planning across the counties of Kenya and to examine whether the spatial patterns were associated with inequalities in physical access to health facilities. Data were obtained from the 2008-2009 Kenya Demographic and Health Survey and linked to the location of health facilities in the country. Multivariate logistic regression was used to examine the influence of distance to the nearest health facility and health facility density, in addition to other covariates, on modern contraceptive use and unmet need. Overall, the prevalence of modern contraceptive use and unmet need among women aged 15-49 in Kenya was 42.1% and 19.7% respectively. Among the respondents who lived more than 5 km from the nearest health facility modern contraceptive use was significantly less likely compared to women resident 5 km or less from the nearest health facility. Women from counties with higher health facility density were 53% more likely to use modern contraceptives compared to women in counties with low health facility density. Distance and health facility density in the county were not significantly associated with unmet need. Physical access to health facilities is an important determinant of modern contraceptive use and unmet need in Kenya. Strategies should be developed in underserved counties to mitigate the challenge of distance to health facilities, such as delivering services by outreach and mobile facilities.

Study of Deformation Phenomena in TRIP/TWIP Steels by Acoustic Emission and Scanning Electron Microscopy

NASA Astrophysics Data System (ADS)

Linderov, M. L.; Segel, C.; Weidner, A.; Biermann, H.; Vinogradov, A. Yu.

2018-04-01

Modern metastable steels with TRIP/TWIP effects have a unique set of physical-mechanical properties. They combine both high-strength and high-plasticity characteristics, which is governed by processes activated during deformation, namely, twinning, the formation of stacking faults, and martensitic transformations. To study the behavior of these phenomena in CrMnNi TRIP/TWIP steels and stainless CrNiMo steel, which does not have these effects in the temperature range under study, we used the method of acoustic emission and modern methods of signal processing, including the cluster analysis of spectral-density functions. The results of this study have been compared with a detailed microstructural analysis performed with a scanning electron microscope using electron backscatter diffraction (EBSD).

The role of disappeared disturbances in driving the North American prairie-forest boundary

NASA Astrophysics Data System (ADS)

Heilman, K.; McLachlan, J. S.; Staver, A. C.

2016-12-01

Globally, transitions from savanna to forest are often characterized by abrupt changes in tree density that cannot be fully explained by climate and edaphic factors. In the tropics, fire-vegetation feedbacks drive a bimodal distribution in tree cover that leads to alternative forest and savanna stable states within the same climate space. In temperate North America, the pre-European settlement prairie-forest transition has also been hypothesized to be influenced by widespread fires (anthropogenic or natural). However, large scale evidence for fire disturbance feedbacks on tree density in the temperate zone is currently lacking. We investigate both the pre-European and modern tree density along the North American prairie-forest boundary. We hypothesized that the pre-European distribution of tree density was distinctly bimodal due to intact vegetation-disturbance feedbacks along the prairie-forest boundary before settlement, but that fragmentation and fire suppression has produced a modern prairie-forest boundary that is less abrupt and less bimodal. We estimated tree density from aggregated Public Land Survey (PLS) data collected before the time of European agricultural settlement in Minnesota, Wisconsin, Michigan, Indiana, and Illinois and compared PLS density distributions to tree density estimated from modern USFS Forest Inventory Analysis (FIA) data. PLS tree density follows a bimodal distribution that abruptly shifts from savanna to forest at the boundary. Only 15% of the variance in pre-settlement tree density is explained by historical Mean Annual Precipitation (MAP), suggesting that the bimodality may be due to internal feedbacks in the vegetation-disturbance system, rather than to the past underlying environmental gradient. On the modern landscape, MAP explains 6% of FIA tree density variance, and tree density is not bimodal. Regions that had low tree density savannas in the PLS era have significantly increased in tree density, suggesting that the disappearance of disturbances that accompanied agricultural settlement resulted in closed forests where savannas were once an alternative stable state (p < 0.01). Additionally, the once high tree density forests in the PLS have significantly declined in density, suggesting that logging has contributed to land cover change in North America.

Symmetry properties of the electron density and following from it limits on the KS-DFT applications

NASA Astrophysics Data System (ADS)

Kaplan, Ilya G.

2018-03-01

At present, the Density Functional Theory (DFT) approach elaborated by Kohn with co-authors more than 50 years ago became the most widely used method for study molecules and solids. Using modern computation facilities, it can be applied to systems with million atoms. In the atmosphere of such great popularity, it is particularly important to know the limits of the applicability of DFT methods. In this report, I will discuss two cases when the conventional DFT approaches, using only electron density ρ and its gradients, cannot be applied (I will not consider the Ψ-versions of DFT). The first case is quite evident. In the degenerated states, the electron density may not be defined, since electronic and nuclear motions cannot be separated, the vibronic interaction mixed them. The second case is related to the spin of the state. As it was rigorously proved by group theoretical methods at the theorem level, the electron density does not depend on the total spin S of the arbitrary N-electron state. It means that the Kohn-Sham equations have the same form for states with different S. The critical survey of elaborated DFT procedures, taking into account spin, shows that they modified only exchange functionals, the correlation functionals do not correspond to the spin of the state. The point is that the conception of spin cannot be defined in the framework of the electron density formalism, which corresponds to the one-particle reduced density matrix. This is the main reason of the problems arising in the study by DFT of magnetic properties of the transition metals. The possible way of resolving these problems can be found in the two-particle reduced density matrix formulation of DFT.

Probing Sizes and Shapes of Nobelium Isotopes by Laser Spectroscopy

NASA Astrophysics Data System (ADS)

Raeder, S.; Ackermann, D.; Backe, H.; Beerwerth, R.; Berengut, J. C.; Block, M.; Borschevsky, A.; Cheal, B.; Chhetri, P.; Düllmann, Ch. E.; Dzuba, V. A.; Eliav, E.; Even, J.; Ferrer, R.; Flambaum, V. V.; Fritzsche, S.; Giacoppo, F.; Götz, S.; Heßberger, F. P.; Huyse, M.; Kaldor, U.; Kaleja, O.; Khuyagbaatar, J.; Kunz, P.; Laatiaoui, M.; Lautenschläger, F.; Lauth, W.; Mistry, A. K.; Minaya Ramirez, E.; Nazarewicz, W.; Porsev, S. G.; Safronova, M. S.; Safronova, U. I.; Schuetrumpf, B.; Van Duppen, P.; Walther, T.; Wraith, C.; Yakushev, A.

2018-06-01

Until recently, ground-state nuclear moments of the heaviest nuclei could only be inferred from nuclear spectroscopy, where model assumptions are required. Laser spectroscopy in combination with modern atomic structure calculations is now able to probe these moments directly, in a comprehensive and nuclear-model-independent way. Here we report on unique access to the differential mean-square charge radii of No 252 ,253 ,254 , and therefore to changes in nuclear size and shape. State-of-the-art nuclear density functional calculations describe well the changes in nuclear charge radii in the region of the heavy actinides, indicating an appreciable central depression in the deformed proton density distribution in No,254252 isotopes. Finally, the hyperfine splitting of No 253 was evaluated, enabling a complementary measure of its (quadrupole) deformation, as well as an insight into the neutron single-particle wave function via the nuclear spin and magnetic moment.

F4TCNQ on Cu, Ag, and Au as prototypical example for a strong organic acceptor on coinage metals

NASA Astrophysics Data System (ADS)

Rangger, Gerold M.; Hofmann, Oliver T.; Romaner, Lorenz; Heimel, Georg; Bröker, Benjamin; Blum, Ralf-Peter; Johnson, Robert L.; Koch, Norbert; Zojer, Egbert

2009-04-01

Metal work-function modification with the help of organic acceptors is an efficient tool to significantly enhance the performance of modern state-of-the-art organic molecular electronic devices. Here, the prototypical organic acceptor 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane, F4TCNQ, is characterized on Ag(111), Au(111), and Cu(111) metal surfaces by means of density-functional theory calculations. Particular attention is paid to charge-transfer processes at the metal-organic interface; a subtle balance between charge forward and backward donations in combination with a strong adsorption-induced geometry change are found to be responsible for the observed increase in the system work function. A larger effect is obtained for the metals with larger initial work function. Interestingly, this results in similar charge-injection barriers from the substrate metal into an organic semiconductor deposited on top of the F4TCNQ layer. The impact of the F4TCNQ packing density of the electronic properties of the interface is also addressed. Comparing the calculated energy-level alignments and work-function modifications to experimental data from ultraviolet photoelectron spectroscopy yields good agreement between experiments and simulations.

A Density Functional Theory Study of New Boron Nanotubes

NASA Astrophysics Data System (ADS)

Chen, Zhao-Hua; Xie, Zun

2017-11-01

Using first-principles calculations, a series of new boron nanotubes (BNTs), which show various electronic properties, were theoretically predicted. Stable nanotubes with various chiral vectors and diameters can be formed by rolling up the boron sheet with relative stability [H. Tang and S. I. Beigi, Phys. Rev. B 82, 115412 (2010).]. By increasing the diameter for BNT, the stability is enhanced. The calculated density of states and band structures demonstrate that all the predicted BNTs are metallic, regardless of their diameter and chirality. The multicentre chemical bonds of the relatively stable boron sheet and BNTs are analysed using the deformation electron density. Within our study, the BNTs all have metallic conductive characteristics, in addition to having a low effective quality and high carrier concentration, which are very good nanoconductive material properties and could be combined to form high-power electrodes for lithium-ion batteries such as those used in many modern electronics.

Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods

DOE PAGES

Kolb, Brian; Lentz, Levi C.; Kolpak, Alexie M.

2017-04-26

Modern ab initio methods have rapidly increased our understanding of solid state materials properties, chemical reactions, and the quantum interactions between atoms. However, poor scaling often renders direct ab initio calculations intractable for large or complex systems. There are two obvious avenues through which to remedy this problem: (i) develop new, less expensive methods to calculate system properties, or (ii) make existing methods faster. This paper describes an open source framework designed to pursue both of these avenues. PROPhet (short for PROPerty Prophet) utilizes machine learning techniques to find complex, non-linear mappings between sets of material or system properties. Themore » result is a single code capable of learning analytical potentials, non-linear density functionals, and other structure-property or property-property relationships. These capabilities enable highly accurate mesoscopic simulations, facilitate computation of expensive properties, and enable the development of predictive models for systematic materials design and optimization. Here, this work explores the coupling of machine learning to ab initio methods through means both familiar (e.g., the creation of various potentials and energy functionals) and less familiar (e.g., the creation of density functionals for arbitrary properties), serving both to demonstrate PROPhet’s ability to create exciting post-processing analysis tools and to open the door to improving ab initio methods themselves with these powerful machine learning techniques.« less

Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods

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

Kolb, Brian; Lentz, Levi C.; Kolpak, Alexie M.

Modern ab initio methods have rapidly increased our understanding of solid state materials properties, chemical reactions, and the quantum interactions between atoms. However, poor scaling often renders direct ab initio calculations intractable for large or complex systems. There are two obvious avenues through which to remedy this problem: (i) develop new, less expensive methods to calculate system properties, or (ii) make existing methods faster. This paper describes an open source framework designed to pursue both of these avenues. PROPhet (short for PROPerty Prophet) utilizes machine learning techniques to find complex, non-linear mappings between sets of material or system properties. Themore » result is a single code capable of learning analytical potentials, non-linear density functionals, and other structure-property or property-property relationships. These capabilities enable highly accurate mesoscopic simulations, facilitate computation of expensive properties, and enable the development of predictive models for systematic materials design and optimization. Here, this work explores the coupling of machine learning to ab initio methods through means both familiar (e.g., the creation of various potentials and energy functionals) and less familiar (e.g., the creation of density functionals for arbitrary properties), serving both to demonstrate PROPhet’s ability to create exciting post-processing analysis tools and to open the door to improving ab initio methods themselves with these powerful machine learning techniques.« less

Reproductive sink of sweet corn in response to plant density and hybrid

USDA-ARS?s Scientific Manuscript database

Improvements in plant density tolerance have played an essential role in grain corn yield gains for ~80 years; however, plant density effects on sweet corn biomass allocation to the ear (the reproductive ‘sink’) is poorly quantified. Moreover, optimal plant densities for modern white-kernel shrunke...

Obtaining the lattice energy of the anthracene crystal by modern yet affordable first-principles methods

NASA Astrophysics Data System (ADS)

Sancho-García, J. C.; Aragó, J.; Ortí, E.; Olivier, Y.

2013-05-01

The non-covalent interactions in organic molecules are known to drive their self-assembly to form molecular crystals. We compare, in the case of anthracene and against experimental (electronic-only) sublimation energy, how modern quantum-chemical methods are able to calculate this cohesive energy taking into account all the interactions between occurring dimers in both first-and second-shells. These include both O(N6)- and O(N5)-scaling methods, Local Pair Natural Orbital-parameterized Coupled-Cluster Single and Double, and Spin-Component-Scaled-Møller-Plesset perturbation theory at second-order, respectively, as well as the most modern family of conceived density functionals: double-hybrid expressions in several variants (B2-PLYP, mPW2-PLYP, PWPB95) with customized dispersion corrections (-D3 and -NL). All-in-all, it is shown that these methods behave very accurately producing errors in the 1-2 kJ/mol range with respect to the experimental value taken into account the experimental uncertainty. These methods are thus confirmed as excellent tools for studying all kinds of interactions in chemical systems.

The structure, energetics, and nature of the chemical bonding of phenylthiol adsorbed on the Au(111) surface: implications for density-functional calculations of molecular-electronic conduction.

PubMed

Bilić, Ante; Reimers, Jeffrey R; Hush, Noel S

2005-03-01

The adsorption of phenylthiol on the Au(111) surface is modeled using Perdew and Wang density-functional calculations. Both direct molecular physisorption and dissociative chemisorption via S-H bond cleavage are considered as well as dimerization to form disulfides. For the major observed product, the chemisorbed thiol, an extensive potential-energy surface is produced as a function of both the azimuthal orientation of the adsorbate and the linear translation of the adsorbate through the key fcc, hcp, bridge, and top binding sites. Key structures are characterized, the lowest-energy one being a broad minimum of tilted orientation ranging from the bridge structure halfway towards the fcc one. The vertically oriented threefold binding sites, often assumed to dominate molecular electronics measurements, are identified as transition states at low coverage but become favored in dense monolayers. A similar surface is also produced for chemisorption of phenylthiol on Ag(111); this displays significant qualitative differences, consistent with the qualitatively different observed structures for thiol chemisorption on Ag and Au. Full contours of the minimum potential energy as a function of sulfur translation over the crystal face are described, from which the barrier to diffusion is deduced to be 5.8 kcal mol(-1), indicating that the potential-energy surface has low corrugation. The calculated bond lengths, adsorbate charge and spin density, and the density of electronic states all indicate that, at all sulfur locations, the adsorbate can be regarded as a thiyl species that forms a net single covalent bond to the surface of strength 31 kcal mol(-1). No detectable thiolate character is predicted, however, contrary to experimental results for alkyl thiols that indicate up to 20%-30% thiolate involvement. This effect is attributed to the asymptotic-potential error of all modern density functionals that becomes manifest through a 3-4 eV error in the lineup of the adsorbate and substrate bands. Significant implications are described for density-functional calculations of through-molecule electron transport in molecular electronics.

Nuclear moisture-density evaluation : part II : final report.

DOT National Transportation Integrated Search

1966-06-01

The determination of in-place density by the use of nuclear moisture-density devices has proven to be an exceptionally useful tool to the modern Highway Engineer. In order to adequately adapt this new testing equipment to efficient field use, evaluat...

Comparisons of a standard galaxy model with stellar observations in five fields

NASA Technical Reports Server (NTRS)

Bahcall, J. N.; Soneira, R. M.

1984-01-01

Modern data on the distribution of stellar colors and on the number of stars as a function of apparent magnitude in five directions in the Galaxy are analyzed. It is found that the standard model is consistent with all the available data. Detailed comparisons with the data for five separate fields are presented. The bright end of the spheroid luminosity function and the blue tip of the spheroid horizontal branch are analyzed. The allowed range of the disk scale heights and of fluctuations in the volume density is determined, and a lower limit is set on the disk scale length. Calculations based on the thick disk model of Gilmore and Reid (1983) are presented.

Analysis of Required Supporting Systems for the Supercritical CO(2) Power Conversion System

DTIC Science & Technology

2007-09-01

been drawn to the viability of using S-C02 as a working fluid in modern reactor designs. Near the critical point, C02 has a rapid rise in density...viability of using S-CO2 as a working fluid in modern reactor designs. Near the critical point, CO2 has a rapid rise in density allowing a significant...32 Figure 2.2.3 Effect on Mass Transferred of Changing ICV Initial Temperature for emptying PCS ...................32 Figure 2.2.4 Effect

REVIEWS OF TOPICAL PROBLEMS: The modern view of the nature of the spiral structure of galaxies

NASA Astrophysics Data System (ADS)

Efremov, Yurii N.; Korchagin, V. I.; Marochnik, L. S.; Suchkov, A. A.

1989-04-01

The current state of the Lin-Shu density wave theory is discussed in the light of modern observational data. Much attention is paid to the problem of wave excitation and to the response of the interstellar gas to the wave gravitational potential. It is noted that the major predictions of the density wave theory—the galactic shock waves, the spiral velocity field of stars, and the age gradient across the spiral arms—have become fundamental observational facts at present, so that the density wave theory now has no competition from alternative theories. The nature of flocculent spirals is also discussed since, unlike regular spirals, they are probably not connected with density waves but with the effects of induced star formation in differentially rotating galactic disks.

Laser eye protection bleaching with femtosecond exposure

NASA Astrophysics Data System (ADS)

Stolarski, Jacob; Hayes, Kristy L.; Thomas, Robert J.; Noojin, Gary D.; Stolarski, David J.; Rockwell, Benjamin A.

2003-06-01

The measured optical density of various laser eye protection samples is presented as a function of irradiance using femtosecond laser pulses. We show that the protective quality of some eyewear degrades as irradiance increases. In previous studies this problem has been demonstrated for samples irradiated by nanosecond pulses, but the current study shows that some modern laser eye protection seems to be robust except for the irradiance level possible with ultrashort laser pulse exposure. We discuss the most likely saturation mechanisms in this pulse duration regime and its relevance to laser safety.

Reduction of protection from laser eyewear with ultrashort exposure

NASA Astrophysics Data System (ADS)

Stolarski, David J.; Stolarski, Jacob; Noojin, Gary D.; Rockwell, Benjamin A.; Thomas, Robert J.

2001-07-01

We have measured the optical density of various laser eye protection samples as a function of increasing irradiance. We show that the protective quality of some eyewear degrades as irradiance increases. In previous studies this problem has been demonstrated in samples irradiated by nanosecond pulses, but the current study shows that the modern laser eye protection seems to be robust except for the irradiance possible with ultrashort laser pulse exposure. We discuss the most likely saturation mechanisms in this pulse duration regime and discuss relevance to laser safety.

Modern quantitative schlieren techniques

NASA Astrophysics Data System (ADS)

Hargather, Michael; Settles, Gary

2010-11-01

Schlieren optical techniques have traditionally been used to qualitatively visualize refractive flowfields in transparent media. Modern schlieren optics, however, are increasingly focused on obtaining quantitative information such as temperature and density fields in a flow -- once the sole purview of interferometry -- without the need for coherent illumination. Quantitative data are obtained from schlieren images by integrating the measured refractive index gradient to obtain the refractive index field in an image. Ultimately this is converted to a density or temperature field using the Gladstone-Dale relationship, an equation of state, and geometry assumptions for the flowfield of interest. Several quantitative schlieren methods are reviewed here, including background-oriented schlieren (BOS), schlieren using a weak lens as a "standard," and "rainbow schlieren." Results are presented for the application of these techniques to measure density and temperature fields across a supersonic turbulent boundary layer and a low-speed free-convection boundary layer in air. Modern equipment, including digital cameras, LED light sources, and computer software that make this possible are also discussed.

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

Chauhan, Aditya; Patel, Satyanarayan; Vaish, Rahul, E-mail: rahul@iitmandi.ac.in

With the advent of modern power electronics, embedded circuits and non-conventional energy harvesting, the need for high performance capacitors is bound to become indispensible. The current state-of-art employs ferroelectric ceramics and linear dielectrics for solid state capacitance. However, lead-free ferroelectric ceramics propose to offer significant improvement in the field of electrical energy storage owing to their high discharge efficiency and energy storage density. In this regards, the authors have investigated the effects of compressive stress as a means of improving the energy storage density of lead-free ferroelectric ceramics. The energy storage density of 0.91(Bi{sub 0.5}Na{sub 0.5})TiO{sub 3}-0.07BaTiO{sub 3}-0.02(K{sub 0.5}Na{sub 0.5})NbO{submore » 3} ferroelectric bulk ceramic was analyzed as a function of varying levels of compressive stress and operational temperature .It was observed that a peak energy density of 387 mJ.cm{sup -3} was obtained at 100 MPa applied stress (25{sup o}C). While a maximum energy density of 568 mJ.cm{sup -3} was obtained for the same stress at 80{sup o}C. These values are indicative of a significant, 25% and 84%, improvement in the value of stored energy compared to an unloaded material. Additionally, material's discharge efficiency has also been discussed as a function of operational parameters. The observed phenomenon has been explained on the basis of field induced structural transition and competitive domain switching theory.« less

Trends of the gully erosion development in the territory of the Republic of Tatarstan

NASA Astrophysics Data System (ADS)

Medvedeva, R. A.

2018-01-01

Gully erosion is one of the most active geomorphic processes and one of the major cause of land degradation worldwide. The aim of the study was identifying the dynamics of gully erosion development in the Republic of Tatarstan. The interpretation of satellite images were used for evaluation of the modern dynamics of gullies. Two key indicators of gully erosion (length density and gully head density) were determined. Maps of modern gully erosion for a part of the Republic of Tatarstan were constructed.

Hunter-Schreger Band patterns in human tooth enamel

PubMed Central

Lynch, Christopher D; O’Sullivan, Victor R; Dockery, Peter; McGillycuddy, Catherine T; Sloan, Alastair J

2010-01-01

Using light microscopy, we examined Hunter-Schreger Band (HSB) patterns on the axial and occlusal/incisal surfaces of 160 human teeth, sectioned in both the buccolingual and mesiodistal planes. We found regional variations in HSB packing densities (number of HSBs per mm of amelodentinal junction length) and patterns throughout the crown of each class of tooth (maxillary and mandibular: incisor, canine, premolar, and molar) examined. HSB packing densities were greatest in areas where functional and occlusal loads are greatest, such as the occlusal surfaces of posterior teeth and the incisal regions of incisors and canines. From this it is possible to infer that the behaviour of ameloblasts forming enamel prisms during amelogenesis is guided by genetic/evolutionary controls that act to increase the fracture and wear resistance of human tooth enamel. It is suggested that HSB packing densities and patterns are important in modern clinical dental treatments, such as the bonding of adhesive restorations to enamel, and in the development of conditions, such as abfraction and cracked tooth syndrome. PMID:20579171

Accurate Ionization Energies for Mononuclear Copper Complexes Remain a Challenge for Density Functional Theory.

PubMed

Dereli, Büsra; Ortuño, Manuel A; Cramer, Christopher J

2018-04-17

Copper is ubiquitous and its one-electron redox chemistry is central to many catalytic processes. Modeling such chemistry requires electronic structure methods capable of the accurate prediction of ionization energies (IEs) for compounds including copper in different oxidation states and supported by various ligands. Herein, we estimate IEs for 12 mononuclear Cu species previously reported in the literature by using 21 modern density functionals and the DLPNO-CCSD(T) wave function theory model; we consider extrapolated values of the latter to provide reference values of acceptable accuracy. Our results reveal a considerable diversity in functional performance. Although there is nearly always at least one functional that performs well for any given species, there are none that do so for every member of the test set, and certain cases are particularly pathological. Over the entire test set, the SOGGA11-X functional performs best with a mean unsigned error (MUE) of 0.22 eV. PBE0, ωB97X-D, CAM-B3LYP, M11-L, B3LYP, and M11 exhibit MUEs ranging between 0.23 and 0.34 eV. When including relativistic effects with the zero-order regular approximation, ωB97X-D, CAM-B3LYP, and PBE0 are found to provide the best accuracy. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 5-chloro-10-oxa-3-thia-tricyclo[5.2.1.0 1,5]dec-8-ene-3,3-dioxide

NASA Astrophysics Data System (ADS)

Arslan, Hakan; Demircan, Aydın; Göktürk, Ersen

2008-01-01

The IR spectra of 5-chloro-10-oxa-3-thia-tricyclo[5.2.1.0 1,5]dec-8-ene-3,3-dioxide (COTDO) has been recorded in the region 4000-525 cm -1. The optimized molecular geometry, frequency and intensity of the vibrational bands of COTDO in the ground state has been calculated using the Hartree-Fock and density functional using Becke's three-parameter hybrid method with the Lee, Yang, and Parr correlation functional methods with 6-31G(d,p) and 6-311G(d,p) basis sets. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental IR spectra. The calculated geometrical parameters and harmonic vibrations are predicted in a very good agreement with the experimental data. The theoretical vibrational spectra of the title compound were interpreted by means of potential energy distributions (PEDs) using VEDA 4 program. With the help of this modern technique we were able to complete the assignment of the vibrational spectra of the title compound.

Wood densitometry in 17th and 18th century Dutch, German, Austrian and French violins, compared to classical Cremonese and modern violins.

PubMed

Stoel, Berend C; Borman, Terry M; de Jongh, Ronald

2012-01-01

Classical violins produced by makers such as Antonio Stradivari and Guarneri del Gesu have long been considered the epitome of the luthier's art and the expressive tool of choice for the most celebrated violinists. It has been speculated these makers had access to wood that was unique in some way and that this was responsible for their acclaimed tonal characteristics. In an attempt to discern whether the above conjecture is true, we analyzed 17 modern and classical Dutch, German, Austrian and French violins by wood densitometry using computed tomography and correlated these results with our previous study of modern and Cremonese violins; in all studying 30 instruments of the violin family. In order to make this comparison possible we developed methods to cross calibrate results from different CT manufacturers using calibration wood pieces. We found no significant differences in median densities between modern and classical violins, or between classical violins from different origins. These results suggest that it is unlikely classical Cremonese makers had access to wood with significantly different wood density characteristics than that available to contemporaneous or modern makers.

Extra-metabolic energy use and the rise in human hyper-density

NASA Astrophysics Data System (ADS)

Burger, Joseph R.; Weinberger, Vanessa P.; Marquet, Pablo A.

2017-03-01

Humans, like all organisms, are subject to fundamental biophysical laws. Van Valen predicted that, because of zero-sum dynamics, all populations of all species in a given environment flux the same amount of energy on average. Damuth’s ’energetic equivalence rule’ supported Van Valen´s conjecture by showing a tradeoff between few big animals per area with high individual metabolic rates compared to abundant small species with low energy requirements. We use metabolic scaling theory to compare variation in densities and individual energy use in human societies to other land mammals. We show that hunter-gatherers occurred at densities lower than the average for a mammal of our size. Most modern humans, in contrast, concentrate in large cities at densities up to four orders of magnitude greater than hunter-gatherers, yet consume up to two orders of magnitude more energy per capita. Today, cities across the globe flux greater energy than net primary productivity on a per area basis. This is possible by importing enormous amounts of energy and materials required to sustain hyper-dense, modern humans. The metabolic rift with nature created by modern cities fueled largely by fossil energy poses formidable challenges for establishing a sustainable relationship on a rapidly urbanizing, yet finite planet.

Extra-metabolic energy use and the rise in human hyper-density.

PubMed

Burger, Joseph R; Weinberger, Vanessa P; Marquet, Pablo A

2017-03-02

Humans, like all organisms, are subject to fundamental biophysical laws. Van Valen predicted that, because of zero-sum dynamics, all populations of all species in a given environment flux the same amount of energy on average. Damuth's 'energetic equivalence rule' supported Van Valen´s conjecture by showing a tradeoff between few big animals per area with high individual metabolic rates compared to abundant small species with low energy requirements. We use metabolic scaling theory to compare variation in densities and individual energy use in human societies to other land mammals. We show that hunter-gatherers occurred at densities lower than the average for a mammal of our size. Most modern humans, in contrast, concentrate in large cities at densities up to four orders of magnitude greater than hunter-gatherers, yet consume up to two orders of magnitude more energy per capita. Today, cities across the globe flux greater energy than net primary productivity on a per area basis. This is possible by importing enormous amounts of energy and materials required to sustain hyper-dense, modern humans. The metabolic rift with nature created by modern cities fueled largely by fossil energy poses formidable challenges for establishing a sustainable relationship on a rapidly urbanizing, yet finite planet.

Adsorption of halogens on metal surfaces

NASA Astrophysics Data System (ADS)

Andryushechkin, B. V.; Pavlova, T. V.; Eltsov, K. N.

2018-06-01

This paper presents a review of the experimental and theoretical investigations of halogen interaction with metal surfaces. The emphasis was placed on the recent measurements performed with a scanning tunneling microscope in combination with density functional theory calculations. The surface structures formed on metal surface after halogen interaction are classified into three groups: chemisorbed monolayer, surface halide, bulk-like halide. Formation of monolayer structures is described in terms of surface phase transitions. Surface halide phases are considered to be intermediates between chemisorbed halogen and bulk halide. The modern theoretical approaches in studying the dynamics of metal halogenation reactions are also presented.

How Well Can Modern Density Functionals Predict Internuclear Distances at Transition States?

PubMed

Xu, Xuefei; Alecu, I M; Truhlar, Donald G

2011-06-14

We introduce a new database called TSG48 containing 48 transition state geometrical data (in particular, internuclear distances in transition state structures) for 16 main group reactions. The 16 reactions are the 12 reactions in the previously published DBH24 database (which includes hydrogen transfer reactions, heavy-atom transfer reactions, nucleophilic substitution reactions, and association reactions plus one unimolecular isomerization) plus four H-transfer reactions in which a hydrogen atom is abstracted by the methyl or hydroperoxyl radical from the two different positions in methanol. The data in TSG48 include data for four reactions that have previously been treated at a very high level in the literature. These data are used to test and validate methods that are affordable for the entire test suite, and the most accurate of these methods is found to be the multilevel BMC-CCSD method. The data that constitute the TSG48 database are therefore taken to consist of these very high level calculations for the four reactions where they are available and BMC-CCSD calculations for the other 12 reactions. The TSG48 database is used to assess the performance of the eight Minnesota density functionals from the M05-M08 families and 26 other high-performance and popular density functionals for locating transition state geometries. For comparison, the MP2 and QCISD wave function methods have also been tested for transition state geometries. The MC3BB and MC3MPW doubly hybrid functionals and the M08-HX and M06-2X hybrid meta-GGAs are found to have the best performance of all of the density functionals tested. M08-HX is the most highly recommended functional due to the excellent performance for all five subsets of TSG48, as well as having a lower cost when compared to doubly hybrid functionals. The mean absolute errors in transition state internuclear distances associated with breaking and forming bonds as calculated by the B2PLYP, MP2, and B3LYP methods are respectively about 2, 3, and 5 times larger than those calculated by MC3BB and M08-HX.

Possible Applications of Hardening Slurries with Fly Ash from Thermal Treatment of Municipal Sewage Sludge in Environmental Protection Structures

NASA Astrophysics Data System (ADS)

Falacinski, Paweł; Szarek, Łukasz

2016-06-01

In Poland, in recent years, there has been a rapid accumulation of sewage sludge - a by-product in the treatment of urban wastewater. This has come about as a result of infrastructure renewal, specifically, the construction of modern sewage treatment plants. The more stringent regulations and strategic goals adopted for modern sewage management have necessitated the application of modern engineering methodology for the disposal of sewage sludge. One approach is incineration. As a consequence, the amount of fly ash resulting from the thermal treatment of municipal sewage sludge has grown significantly. Hence, intensive work is in progress for environmentally safe management of this type of waste. The aim of the experiment was to evaluate the possibility of using the fly ash that results from municipal sewage sludge thermal treatment (SSTT) as an additive to hardening slurries. This type of hardening slurry with various types of additives, e.g. coal combustion products, is used in the construction of cut-off walls in hydraulic structures. The article presents the technological and functional parameters of hardening slurries with an addition of fly ash obtained by SSTT. Moreover, the usefulness of these slurries is analysed on the basis of their basic properties, i.e. density, contractual viscosity, water separation, structural strength, volumetric density, hydraulic conductivity, compressive and tensile strength. The mandated requirements for slurries employed in the construction of cut-off walls in flood embankments are listed as a usefulness criteria. The article presents the potential uses of fly ash from SSTT in hardening slurry technology. It also suggests directions for further research to fully identify other potential uses of this by-product in this field.

Accessing protein conformational ensembles using room-temperature X-ray crystallography

PubMed Central

Fraser, James S.; van den Bedem, Henry; Samelson, Avi J.; Lang, P. Therese; Holton, James M.; Echols, Nathaniel; Alber, Tom

2011-01-01

Modern protein crystal structures are based nearly exclusively on X-ray data collected at cryogenic temperatures (generally 100 K). The cooling process is thought to introduce little bias in the functional interpretation of structural results, because cryogenic temperatures minimally perturb the overall protein backbone fold. In contrast, here we show that flash cooling biases previously hidden structural ensembles in protein crystals. By analyzing available data for 30 different proteins using new computational tools for electron-density sampling, model refinement, and molecular packing analysis, we found that crystal cryocooling remodels the conformational distributions of more than 35% of side chains and eliminates packing defects necessary for functional motions. In the signaling switch protein, H-Ras, an allosteric network consistent with fluctuations detected in solution by NMR was uncovered in the room-temperature, but not the cryogenic, electron-density maps. These results expose a bias in structural databases toward smaller, overpacked, and unrealistically unique models. Monitoring room-temperature conformational ensembles by X-ray crystallography can reveal motions crucial for catalysis, ligand binding, and allosteric regulation. PMID:21918110

Relationship between masticatory function and internal structure of the mandible based on computed tomography findings.

PubMed

Sato, Hidemasa; Kawamura, Akira; Yamaguchi, Masaru; Kasai, Kazutaka

2005-12-01

The purposes of this study were to investigate bone mineral density as a part of bone construction in human skulls and to examine the relationship between dentofacial morphology and masticatory function by using computed tomography (CT) findings. Changes in bone mineral density in the mandible because of loss of masticatory function were tested in rats by experimentally producing an environment that inhibited mastication by the molars. Data for the human study were obtained from 27 modern male Japanese skulls (mean age, 28 years) from the University of Tokyo. Cortical bone thickness (CBT) and CT value (CV) were measured by each CT scan of the first and molars. For the animal study, a metal cap was inserted between the maxillary and mandibular incisors to prevent the molars from biting in 6-week-old male Wistar rats. The rats were killed after 2, 4, or 6 weeks, and bone mineral density was measured in cancellous and cortical bone equivalent to the first molar region by using peripheral quantitative computed tomography. In the human skull study, significant negative correlations were observed between CV in the regions of the buccal side of the second molar and the angle between the Frankfort horizontal and mandibular planes. Significant negative correlations were also observed between the gonial angle and CV in the buccal and basal sides. In the animal study, cancellous bone mineral density began to decline 4 weeks after the start of the experiment in the masticatory hypofunction group compared with the control group. By week 6, cancellous bone density had declined by 11.6% on the buccal side, 16.7% on the lingual side, 12.3% at the bifurcation of the root, and 38.1% at the root apex. Cortical bone density declined by 8% to 12% on the lingual side. The results support our hypothesis that a functional adaptive response by the mandible to mechanical stress resulting from mastication occurs not only in the muscle insertion area, but also in mandibular alveolar bone in the molar region.

Generalized theoretical method for the interaction between arbitrary nonuniform electric field and molecular vibrations: Toward near-field infrared spectroscopy and microscopy

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

Iwasa, Takeshi, E-mail: tiwasa@mail.sci.hokudai.ac.jp; Takenaka, Masato; Taketsugu, Tetsuya

A theoretical method to compute infrared absorption spectra when a molecule is interacting with an arbitrary nonuniform electric field such as near-fields is developed and numerically applied to simple model systems. The method is based on the multipolar Hamiltonian where the light-matter interaction is described by a spatial integral of the inner product of the molecular polarization and applied electric field. The computation scheme is developed under the harmonic approximation for the molecular vibrations and the framework of modern electronic structure calculations such as the density functional theory. Infrared reflection absorption and near-field infrared absorption are considered as model systems.more » The obtained IR spectra successfully reflect the spatial structure of the applied electric field and corresponding vibrational modes, demonstrating applicability of the present method to analyze modern nanovibrational spectroscopy using near-fields. The present method can use arbitral electric fields and thus can integrate two fields such as computational chemistry and electromagnetics.« less

Generalized theoretical method for the interaction between arbitrary nonuniform electric field and molecular vibrations: Toward near-field infrared spectroscopy and microscopy.

PubMed

Iwasa, Takeshi; Takenaka, Masato; Taketsugu, Tetsuya

2016-03-28

A theoretical method to compute infrared absorption spectra when a molecule is interacting with an arbitrary nonuniform electric field such as near-fields is developed and numerically applied to simple model systems. The method is based on the multipolar Hamiltonian where the light-matter interaction is described by a spatial integral of the inner product of the molecular polarization and applied electric field. The computation scheme is developed under the harmonic approximation for the molecular vibrations and the framework of modern electronic structure calculations such as the density functional theory. Infrared reflection absorption and near-field infrared absorption are considered as model systems. The obtained IR spectra successfully reflect the spatial structure of the applied electric field and corresponding vibrational modes, demonstrating applicability of the present method to analyze modern nanovibrational spectroscopy using near-fields. The present method can use arbitral electric fields and thus can integrate two fields such as computational chemistry and electromagnetics.

Diamond Thin-Film Thermionic Generator

NASA Astrophysics Data System (ADS)

Clewell, J. M.; Ordonez, C. A.; Perez, J. M.

1997-03-01

Since the eighteen-hundreds scientists have sought to develop the highest thermal efficiency in heat engines such as thermionic generators. Modern research in the emerging diamond film industry has indicated the work functions of diamond thin-films can be much less than one electron volt, compelling fresh investigation into their capacity as thermionic generators and inviting new methodology for determining that efficiency. Our objective is to predict the efficiency of a low-work-function, degenerate semiconductor (diamond film) thermionic generator operated as a heat engine between two constant-temperature thermal reservoirs. Our presentation will focus on a theoretical model which predicts the efficiency of the system by employing a Monte Carlo computational technique from which we report results for the thermal efficiency and the thermionic current densities of diamond thin-films.

An Advanced simulation Code for Modeling Inductive Output Tubes

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

Thuc Bui; R. Lawrence Ives

2012-04-27

During the Phase I program, CCR completed several major building blocks for a 3D large signal, inductive output tube (IOT) code using modern computer language and programming techniques. These included a 3D, Helmholtz, time-harmonic, field solver with a fully functional graphical user interface (GUI), automeshing and adaptivity. Other building blocks included the improved electrostatic Poisson solver with temporal boundary conditions to provide temporal fields for the time-stepping particle pusher as well as the self electric field caused by time-varying space charge. The magnetostatic field solver was also updated to solve for the self magnetic field caused by time changing currentmore » density in the output cavity gap. The goal function to optimize an IOT cavity was also formulated, and the optimization methodologies were investigated.« less

Country roads, take me home… to my friends: How intelligence, population density, and friendship affect modern happiness.

PubMed

Li, Norman P; Kanazawa, Satoshi

2016-11-01

We propose the savanna theory of happiness, which suggests that it is not only the current consequences of a given situation but also its ancestral consequences that affect individuals' life satisfaction and explains why such influences of ancestral consequences might interact with intelligence. We choose two varied factors that characterize basic differences between ancestral and modern life - population density and frequency of socialization with friends - as empirical test cases. As predicted by the theory, population density is negatively, and frequency of socialization with friends is positively, associated with life satisfaction. More importantly, the main associations of life satisfaction with population density and socialization with friends significantly interact with intelligence, and, in the latter case, the main association is reversed among the extremely intelligent. More intelligent individuals experience lower life satisfaction with more frequent socialization with friends. This study highlights the utility of incorporating evolutionary perspectives in the study of subjective well-being. © 2016 The British Psychological Society.

High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory.

PubMed

Lima, Frederico A; Bjornsson, Ragnar; Weyhermüller, Thomas; Chandrasekaran, Perumalreddy; Glatzel, Pieter; Neese, Frank; DeBeer, Serena

2013-12-28

X-ray absorption spectroscopy (XAS) is a widely used experimental technique capable of selectively probing the local structure around an absorbing atomic species in molecules and materials. When applied to heavy elements, however, the quantitative interpretation can be challenging due to the intrinsic spectral broadening arising from the decrease in the core-hole lifetime. In this work we have used high-energy resolution fluorescence detected XAS (HERFD-XAS) to investigate a series of molybdenum complexes. The sharper spectral features obtained by HERFD-XAS measurements enable a clear assignment of the features present in the pre-edge region. Time-dependent density functional theory (TDDFT) has been previously shown to predict K-pre-edge XAS spectra of first row transition metal compounds with a reasonable degree of accuracy. Here we extend this approach to molybdenum K-edge HERFD-XAS and present the necessary calibration. Modern pure and hybrid functionals are utilized and relativistic effects are accounted for using either the Zeroth Order Regular Approximation (ZORA) or the second order Douglas-Kroll-Hess (DKH2) scalar relativistic approximations. We have found that both the predicted energies and intensities are in excellent agreement with experiment, independent of the functional used. The model chosen to account for relativistic effects also has little impact on the calculated spectra. This study provides an important calibration set for future applications of molybdenum HERFD-XAS to complex catalytic systems.

Modern pollen data from North America and Greenland for multi-scale paleoenvironmental applications

USGS Publications Warehouse

Whitmore, J.; Gajewski, K.; Sawada, M.; Williams, J.W.; Shuman, B.; Bartlein, P.J.; Minckley, T.; Viau, A.E.; Webb, T.; Shafer, S.; Anderson, P.; Brubaker, L.

2005-01-01

The modern pollen network in North America and Greenland is presented as a database for use in quantitative calibration studies and paleoenvironmental reconstructions. The georeferenced database includes 4634 samples from all regions of the continent and 134 pollen taxa that range from ubiquitous to regionally diagnostic taxa. Climate data and vegetation characteristics were assigned to every site. Automated and manual procedures were used to verify the accuracy of geographic coordinates and identify duplicate records among datasets, incomplete pollen sums, and other potential errors. Data are currently available for almost all of North America, with variable density. Pollen taxonomic diversity, as measured by the Shannon-Weiner coefficient, varies as a function of location, as some vegetation regions are dominated by one or two major pollen producers, while other regions have a more even composition of pollen taxa. Squared-chord distances computed between samples show that most modern pollen samples find analogues within their own vegetation zone. Both temperature and precipitation inferred from best analogues are highly correlated with observed values but temperature exhibits the strongest relation. Maps of the contemporary distribution of several pollen types in relation to the range of the plant taxon illustrate the correspondence between plant and pollen ranges. ?? 2005 Elsevier Ltd. All rights reserved.

Trend analysis of modern high-rise construction

NASA Astrophysics Data System (ADS)

Radushinsky, Dmitry; Gubankov, Andrey; Mottaeva, Asiiat

2018-03-01

The article reviews the main trends of modern high-rise construction considered a number of architectural, engineering and technological, economic and image factors that have influenced the intensification of construction of high-rise buildings in the 21st century. The key factors of modern high-rise construction are identified, which are associated with an attractive image component for businessmen and politicians, with the ability to translate current views on architecture and innovations in construction technologies and the lobbying of relevant structures, as well as the opportunity to serve as an effective driver in the development of a complex of national economy sectors with the achievement of a multiplicative effect. The estimation of the priority nature of participation of foreign architectural bureaus in the design of super-high buildings in Russia at the present stage is given. The issue of economic expediency of construction of high-rise buildings, including those with only a residential function, has been investigated. The connection between the construction of skyscrapers as an important component of the image of cities in the marketing of places and territories, the connection of the availability of a high-rise center, the City, with the possibilities of attracting a "creative class" and the features of creating a large working space for specialists on the basis of territorial proximity and density of high-rise buildings.

The Maximum Density of Water.

ERIC Educational Resources Information Center

Greenslade, Thomas B., Jr.

1985-01-01

Discusses a series of experiments performed by Thomas Hope in 1805 which show the temperature at which water has its maximum density. Early data cast into a modern form as well as guidelines and recent data collected from the author provide background for duplicating Hope's experiments in the classroom. (JN)

The AGORA High-resolution Galaxy Simulations Comparison Project II: Isolated disk test

DOE PAGES

Kim, Ji-hoon; Agertz, Oscar; Teyssier, Romain; ...

2016-12-20

Using an isolated Milky Way-mass galaxy simulation, we compare results from 9 state-of-the-art gravito-hydrodynamics codes widely used in the numerical community. We utilize the infrastructure we have built for the AGORA High-resolution Galaxy Simulations Comparison Project. This includes the common disk initial conditions, common physics models (e.g., radiative cooling and UV background by the standardized package Grackle) and common analysis toolkit yt, all of which are publicly available. Subgrid physics models such as Jeans pressure floor, star formation, supernova feedback energy, and metal production are carefully constrained across code platforms. With numerical accuracy that resolves the disk scale height, wemore » find that the codes overall agree well with one another in many dimensions including: gas and stellar surface densities, rotation curves, velocity dispersions, density and temperature distribution functions, disk vertical heights, stellar clumps, star formation rates, and Kennicutt-Schmidt relations. Quantities such as velocity dispersions are very robust (agreement within a few tens of percent at all radii) while measures like newly-formed stellar clump mass functions show more significant variation (difference by up to a factor of ~3). Systematic differences exist, for example, between mesh-based and particle-based codes in the low density region, and between more diffusive and less diffusive schemes in the high density tail of the density distribution. Yet intrinsic code differences are generally small compared to the variations in numerical implementations of the common subgrid physics such as supernova feedback. Lastly, our experiment reassures that, if adequately designed in accordance with our proposed common parameters, results of a modern high-resolution galaxy formation simulation are more sensitive to input physics than to intrinsic differences in numerical schemes.« less

The AGORA High-resolution Galaxy Simulations Comparison Project II: Isolated disk test

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

Kim, Ji-hoon; Agertz, Oscar; Teyssier, Romain

Using an isolated Milky Way-mass galaxy simulation, we compare results from 9 state-of-the-art gravito-hydrodynamics codes widely used in the numerical community. We utilize the infrastructure we have built for the AGORA High-resolution Galaxy Simulations Comparison Project. This includes the common disk initial conditions, common physics models (e.g., radiative cooling and UV background by the standardized package Grackle) and common analysis toolkit yt, all of which are publicly available. Subgrid physics models such as Jeans pressure floor, star formation, supernova feedback energy, and metal production are carefully constrained across code platforms. With numerical accuracy that resolves the disk scale height, wemore » find that the codes overall agree well with one another in many dimensions including: gas and stellar surface densities, rotation curves, velocity dispersions, density and temperature distribution functions, disk vertical heights, stellar clumps, star formation rates, and Kennicutt-Schmidt relations. Quantities such as velocity dispersions are very robust (agreement within a few tens of percent at all radii) while measures like newly-formed stellar clump mass functions show more significant variation (difference by up to a factor of ~3). Systematic differences exist, for example, between mesh-based and particle-based codes in the low density region, and between more diffusive and less diffusive schemes in the high density tail of the density distribution. Yet intrinsic code differences are generally small compared to the variations in numerical implementations of the common subgrid physics such as supernova feedback. Lastly, our experiment reassures that, if adequately designed in accordance with our proposed common parameters, results of a modern high-resolution galaxy formation simulation are more sensitive to input physics than to intrinsic differences in numerical schemes.« less

THE AGORA HIGH-RESOLUTION GALAXY SIMULATIONS COMPARISON PROJECT. II. ISOLATED DISK TEST

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

Kim, Ji-hoon; Agertz, Oscar; Teyssier, Romain

Using an isolated Milky Way-mass galaxy simulation, we compare results from nine state-of-the-art gravito-hydrodynamics codes widely used in the numerical community. We utilize the infrastructure we have built for the AGORA High-resolution Galaxy Simulations Comparison Project. This includes the common disk initial conditions, common physics models (e.g., radiative cooling and UV background by the standardized package Grackle) and common analysis toolkit yt, all of which are publicly available. Subgrid physics models such as Jeans pressure floor, star formation, supernova feedback energy, and metal production are carefully constrained across code platforms. With numerical accuracy that resolves the disk scale height, wemore » find that the codes overall agree well with one another in many dimensions including: gas and stellar surface densities, rotation curves, velocity dispersions, density and temperature distribution functions, disk vertical heights, stellar clumps, star formation rates, and Kennicutt–Schmidt relations. Quantities such as velocity dispersions are very robust (agreement within a few tens of percent at all radii) while measures like newly formed stellar clump mass functions show more significant variation (difference by up to a factor of ∼3). Systematic differences exist, for example, between mesh-based and particle-based codes in the low-density region, and between more diffusive and less diffusive schemes in the high-density tail of the density distribution. Yet intrinsic code differences are generally small compared to the variations in numerical implementations of the common subgrid physics such as supernova feedback. Our experiment reassures that, if adequately designed in accordance with our proposed common parameters, results of a modern high-resolution galaxy formation simulation are more sensitive to input physics than to intrinsic differences in numerical schemes.« less

Code Mixing and Modernization across Cultures.

ERIC Educational Resources Information Center

Kamwangamalu, Nkonko M.

A review of recent studies addressed the functional uses of code mixing across cultures. Expressions of code mixing (CM) are not random; in fact, a number of functions of code mixing can easily be delineated, for example, the concept of "modernization.""Modernization" is viewed with respect to how bilingual code mixers perceive…

nMoldyn: a program package for a neutron scattering oriented analysis of molecular dynamics simulations.

PubMed

Róg, T; Murzyn, K; Hinsen, K; Kneller, G R

2003-04-15

We present a new implementation of the program nMoldyn, which has been developed for the computation and decomposition of neutron scattering intensities from Molecular Dynamics trajectories (Comp. Phys. Commun 1995, 91, 191-214). The new implementation extends the functionality of the original version, provides a much more convenient user interface (both graphical/interactive and batch), and can be used as a tool set for implementing new analysis modules. This was made possible by the use of a high-level language, Python, and of modern object-oriented programming techniques. The quantities that can be calculated by nMoldyn are the mean-square displacement, the velocity autocorrelation function as well as its Fourier transform (the density of states) and its memory function, the angular velocity autocorrelation function and its Fourier transform, the reorientational correlation function, and several functions specific to neutron scattering: the coherent and incoherent intermediate scattering functions with their Fourier transforms, the memory function of the coherent scattering function, and the elastic incoherent structure factor. The possibility to compute memory function is a new and powerful feature that allows to relate simulation results to theoretical studies. Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 657-667, 2003

Density functional theory in the solid state

PubMed Central

Hasnip, Philip J.; Refson, Keith; Probert, Matt I. J.; Yates, Jonathan R.; Clark, Stewart J.; Pickard, Chris J.

2014-01-01

Density functional theory (DFT) has been used in many fields of the physical sciences, but none so successfully as in the solid state. From its origins in condensed matter physics, it has expanded into materials science, high-pressure physics and mineralogy, solid-state chemistry and more, powering entire computational subdisciplines. Modern DFT simulation codes can calculate a vast range of structural, chemical, optical, spectroscopic, elastic, vibrational and thermodynamic phenomena. The ability to predict structure–property relationships has revolutionized experimental fields, such as vibrational and solid-state NMR spectroscopy, where it is the primary method to analyse and interpret experimental spectra. In semiconductor physics, great progress has been made in the electronic structure of bulk and defect states despite the severe challenges presented by the description of excited states. Studies are no longer restricted to known crystallographic structures. DFT is increasingly used as an exploratory tool for materials discovery and computational experiments, culminating in ex nihilo crystal structure prediction, which addresses the long-standing difficult problem of how to predict crystal structure polymorphs from nothing but a specified chemical composition. We present an overview of the capabilities of solid-state DFT simulations in all of these topics, illustrated with recent examples using the CASTEP computer program. PMID:24516184

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

NASA Astrophysics Data System (ADS)

Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny; Gilbert, Andrew T. B.; Wormit, Michael; Kussmann, Joerg; Lange, Adrian W.; Behn, Andrew; Deng, Jia; Feng, Xintian; Ghosh, Debashree; Goldey, Matthew; Horn, Paul R.; Jacobson, Leif D.; Kaliman, Ilya; Khaliullin, Rustam Z.; Kuś, Tomasz; Landau, Arie; Liu, Jie; Proynov, Emil I.; Rhee, Young Min; Richard, Ryan M.; Rohrdanz, Mary A.; Steele, Ryan P.; Sundstrom, Eric J.; Woodcock, H. Lee, III; Zimmerman, Paul M.; Zuev, Dmitry; Albrecht, Ben; Alguire, Ethan; Austin, Brian; Beran, Gregory J. O.; Bernard, Yves A.; Berquist, Eric; Brandhorst, Kai; Bravaya, Ksenia B.; Brown, Shawn T.; Casanova, David; Chang, Chun-Min; Chen, Yunqing; Chien, Siu Hung; Closser, Kristina D.; Crittenden, Deborah L.; Diedenhofen, Michael; DiStasio, Robert A., Jr.; Do, Hainam; Dutoi, Anthony D.; Edgar, Richard G.; Fatehi, Shervin; Fusti-Molnar, Laszlo; Ghysels, An; Golubeva-Zadorozhnaya, Anna; Gomes, Joseph; Hanson-Heine, Magnus W. D.; Harbach, Philipp H. P.; Hauser, Andreas W.; Hohenstein, Edward G.; Holden, Zachary C.; Jagau, Thomas-C.; Ji, Hyunjun; Kaduk, Benjamin; Khistyaev, Kirill; Kim, Jaehoon; Kim, Jihan; King, Rollin A.; Klunzinger, Phil; Kosenkov, Dmytro; Kowalczyk, Tim; Krauter, Caroline M.; Lao, Ka Un; Laurent, Adèle D.; Lawler, Keith V.; Levchenko, Sergey V.; Lin, Ching Yeh; Liu, Fenglai; Livshits, Ester; Lochan, Rohini C.; Luenser, Arne; Manohar, Prashant; Manzer, Samuel F.; Mao, Shan-Ping; Mardirossian, Narbe; Marenich, Aleksandr V.; Maurer, Simon A.; Mayhall, Nicholas J.; Neuscamman, Eric; Oana, C. Melania; Olivares-Amaya, Roberto; O'Neill, Darragh P.; Parkhill, John A.; Perrine, Trilisa M.; Peverati, Roberto; Prociuk, Alexander; Rehn, Dirk R.; Rosta, Edina; Russ, Nicholas J.; Sharada, Shaama M.; Sharma, Sandeep; Small, David W.; Sodt, Alexander; Stein, Tamar; Stück, David; Su, Yu-Chuan; Thom, Alex J. W.; Tsuchimochi, Takashi; Vanovschi, Vitalii; Vogt, Leslie; Vydrov, Oleg; Wang, Tao; Watson, Mark A.; Wenzel, Jan; White, Alec; Williams, Christopher F.; Yang, Jun; Yeganeh, Sina; Yost, Shane R.; You, Zhi-Qiang; Zhang, Igor Ying; Zhang, Xing; Zhao, Yan; Brooks, Bernard R.; Chan, Garnet K. L.; Chipman, Daniel M.; Cramer, Christopher J.; Goddard, William A., III; Gordon, Mark S.; Hehre, Warren J.; Klamt, Andreas; Schaefer, Henry F., III; Schmidt, Michael W.; Sherrill, C. David; Truhlar, Donald G.; Warshel, Arieh; Xu, Xin; Aspuru-Guzik, Alán; Baer, Roi; Bell, Alexis T.; Besley, Nicholas A.; Chai, Jeng-Da; Dreuw, Andreas; Dunietz, Barry D.; Furlani, Thomas R.; Gwaltney, Steven R.; Hsu, Chao-Ping; Jung, Yousung; Kong, Jing; Lambrecht, Daniel S.; Liang, WanZhen; Ochsenfeld, Christian; Rassolov, Vitaly A.; Slipchenko, Lyudmila V.; Subotnik, Joseph E.; Van Voorhis, Troy; Herbert, John M.; Krylov, Anna I.; Gill, Peter M. W.; Head-Gordon, Martin

2015-01-01

A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.

Crosslink Density and Molecular Weight Effects on the Viscoelastic Response of a Glassy High-Performance Polyimide

NASA Technical Reports Server (NTRS)

Nicholson, Lee M.; Whitley, Karen S.; Gates, Thomas S.

2001-01-01

Durability and long-term performance are among the primary concerns for the use of advanced polymer matrix composites (PMCs) in modern aerospace structural applications. For a PMC subJected to long-term exposure at elevated temperatures. the viscoelastic nature of the polymer matrix will contribute to macroscopic changes in composite stiffness, strength and fatigue life. Over time. changes in the polymer due to physical aging will have profound effects on tile viscoelastic compliance of the material, hence affecting its long-term durability. Thus, the ability to predict material performance using intrinsic properties, such as crosslink density and molecular weight, would greatly enhance the efficiency of design and development of PMCs. The objective of this paper is to discuss and present the results of an experimental study that considers the effects of crosslink density, molecular weight and temperature on the viscoelastic behavior including physical aging of an advanced polymer. Five distinct variations in crosslink density were used to evaluate the differences in mechanical performance of an advanced polyimide. The physical aging behavior was isolated by conducting sequenced, short-term isothermal creep compliance tests in tension. These tests were performed over a range of sub-glass transition temperatures. The material constants, material master curves and physical aging-related parameters were evaluated as a function of temperature crosslink density and molecular weight using time-temperature and time-aging time superposition techniques.

Forest understory trees can be segmented accurately within sufficiently dense airborne laser scanning point clouds.

PubMed

Hamraz, Hamid; Contreras, Marco A; Zhang, Jun

2017-07-28

Airborne laser scanning (LiDAR) point clouds over large forested areas can be processed to segment individual trees and subsequently extract tree-level information. Existing segmentation procedures typically detect more than 90% of overstory trees, yet they barely detect 60% of understory trees because of the occlusion effect of higher canopy layers. Although understory trees provide limited financial value, they are an essential component of ecosystem functioning by offering habitat for numerous wildlife species and influencing stand development. Here we model the occlusion effect in terms of point density. We estimate the fractions of points representing different canopy layers (one overstory and multiple understory) and also pinpoint the required density for reasonable tree segmentation (where accuracy plateaus). We show that at a density of ~170 pt/m² understory trees can likely be segmented as accurately as overstory trees. Given the advancements of LiDAR sensor technology, point clouds will affordably reach this required density. Using modern computational approaches for big data, the denser point clouds can efficiently be processed to ultimately allow accurate remote quantification of forest resources. The methodology can also be adopted for other similar remote sensing or advanced imaging applications such as geological subsurface modelling or biomedical tissue analysis.

QCD for Postgraduates (3/5)

ScienceCinema

Zanderighi, Giulia

2018-04-27

Modern QCD - Lecture 3 We will introduce processes with initial-state hadrons and discuss parton distributions, sum rules, as well as the need for a factorization scale once radiative corrections are taken into account. We will then discuss the DGLAP equation, the evolution of parton densities, as well as ways in which parton densities are extracted from data.

Implications of Modern Non-Equilibrium Thermodynamics for Georgescu-Roegen's Macro-Economics: lessons from a comprehensive historical review

NASA Astrophysics Data System (ADS)

Poisson, Alexandre

2011-12-01

In the early 1970s, mathematician and economist Nicolas Georgescu-Roegen developed an alternative framework to macro-economics (his hourglass model) based on two principles of classical thermodynamics applied to the earth-system as a whole. The new model led him to the radical conclusion that "not only growth, but also a zero-growth state, nay, even a declining state which does not converge toward annihilation, cannot exist forever in a finite environment" (Georgescu-Roegen 1976, p.23). Georgescu-Roegen's novel approach long served as a devastating critique of standard neoclassical growth theories. It also helped establish the foundations for the new trans-disciplinary field of ecological economics. In recent decades however, it has remained unclear whether revolutionary developments in "modern non-equilibrium thermodynamics" (Kondepudi and Prigogine 1998) refute some of Georgescu-Roegen's initial conclusions and provide fundamentally new lessons for very long-term macro-economic analysis. Based on a broad historical review of literature from many fields (thermodynamics, cosmology, ecosystems ecology and economics), I argue that Georgescu-Roegen's hourglass model is largely based on old misconceptions and assumptions from 19th century thermodynamics (including an out-dated cosmology) which make it very misleading. Ironically, these assumptions (path independence and linearity of the entropy function in particular) replicate the non-evolutionary thinking he seemed to despise in his colleagues. In light of modern NET, I propose a different model. Contrary to Georgescu-Roegen's hourglass, I do not assume the path independence of the entropy function. In the new model, achieving critical free energy rate density thresholds can abruptly increase the level of complexity and maximum remaining lifespan of stock-based civilizations.

Genetic aspects of the transition from traditional to modern fish farming.

PubMed

Moav, R; Soller, M; Hulata, G

1976-11-01

A theoretical model describing the genetic aspect of the transition from traditional to modern animal husbandry is presented. Traditional races are characterized by high tolerance to harsh environments but a low rate of response to increased management inputs. Modern, artificially-selected breeds are efficient convertors of management inputs to higher production but have a low resistance to harsh environments. Thus, under lowinput traditional husbandry, the traditional races are best adapted, while under modern, high-input husbandry, modern breeds are most productive, and in the intermediate zone, hybrids between the two races are capable of closing the 'profit gap' in the shift from traditional to modern husbandry. The domesticated European, and the Chinese Big-belly races of the common carp were tested under many environmental 'treatments' involving variation in density, polyculture, aeration, feeding and fertilization. The Big-belly showed, as expected, high resistance to the poor 'treatments' but low response to environmental improvement. The European breeds performed best in the higher half of the environmental range and their response rates were highest. The F1 hybrids between the two races excelled in the lower third of the range, exhibiting, there, a high heterosis but only an intermediate rate of response. It was concluded that successful changes from one aquaculture system to another, and particularly the change from traditional to modern husbandry, require a simultaneous search for the most efficient genotype × environment combination and, for each level of modernization of traditional fish farming, the most effective genotype must be identified and utilized. The transition from traditional to modern animal husbandry, including fish farming, is best quantified by the levels of invested inputs, other than labour, that induce higher production of the individual animals. The major management inputs of modern fresh water fish farming are expensive feeding, veterinary care, control of predators, organic and chemical fertilizers that enrich the production of natural fish food, water circulation and aeration. Since all these inputs are rather expensive, the fish have to pay for them by increased production, i.e., faster growth rate. Thus, the sina qua non of such a transition is the availability of animal stocks capable of converting increased inputs into economically attractive increased yields. We are all aware of the very great physiological plasticity of farm animals. In the case of the European carp, for example, the same genetic stocks, raised under high stocking density and low feeding level may gain an average weight of 10 to 20 g per fish in a whole year, while under low density and abundant feeding, they may gain over 2 kg in the same period. Such physiological responsiveness may give the wrong impression that all that is needed for the transition to more modern husbandry are improved environmental circumstances. The object of this paper is to point out that the proper choice and changeover of genotypes is equally important for the succesfull implementation of the usually gradual process of fish farming modernization. This demonstration will be based on results of experiments with the European and Chinese races of the common carp, and their F1 hybrids.

[Flexible root posts].

PubMed

Vadachkoriia, N R; Mandzhavidze, N A; Gumberidze, N Sh

2009-02-01

The article discusses the current state of restoration techniques of root canal treatment. Nowadays, technical progress allows manufacturers to develop flexible fiberglass posts, aspiring not only to an excellent aesthetics and mechanical properties (first of all, in comparison with metal and cast posts), but also to maintenance of their radio density and a wide range of forms. Growth of fiberglass posts popularity testifies to their clinical efficiency that also is confirmed by results of long-term researches. Introduction of fiberglass posts in a dental practice has rendered huge influence on restoration techniques of root canal treatment. Convincing factors of fiberglass posts superiority provide restoration the appearance similar with the natural dentition; possess close to dentine elasticity; creation of monolithic structure with hard tooth tissues and composite cement, posts, in case of need, can be easily adjusted on length, adhesive linkage of posts gives them additional stability. Modern researches have confirmed that only elastic, namely carbon fiber and the fiberglass posts made of modern technologies possess similar physical properties, as tooth structure. They can create reliable biomimetic design; solve a complex of aesthetic and functional restoration problems.

Highly parallel implementation of non-adiabatic Ehrenfest molecular dynamics

NASA Astrophysics Data System (ADS)

Kanai, Yosuke; Schleife, Andre; Draeger, Erik; Anisimov, Victor; Correa, Alfredo

2014-03-01

While the adiabatic Born-Oppenheimer approximation tremendously lowers computational effort, many questions in modern physics, chemistry, and materials science require an explicit description of coupled non-adiabatic electron-ion dynamics. Electronic stopping, i.e. the energy transfer of a fast projectile atom to the electronic system of the target material, is a notorious example. We recently implemented real-time time-dependent density functional theory based on the plane-wave pseudopotential formalism in the Qbox/qb@ll codes. We demonstrate that explicit integration using a fourth-order Runge-Kutta scheme is very suitable for modern highly parallelized supercomputers. Applying the new implementation to systems with hundreds of atoms and thousands of electrons, we achieved excellent performance and scalability on a large number of nodes both on the BlueGene based ``Sequoia'' system at LLNL as well as the Cray architecture of ``Blue Waters'' at NCSA. As an example, we discuss our work on computing the electronic stopping power of aluminum and gold for hydrogen projectiles, showing an excellent agreement with experiment. These first-principles calculations allow us to gain important insight into the the fundamental physics of electronic stopping.

Traditional Tracking with Kalman Filter on Parallel Architectures

NASA Astrophysics Data System (ADS)

Cerati, Giuseppe; Elmer, Peter; Lantz, Steven; MacNeill, Ian; McDermott, Kevin; Riley, Dan; Tadel, Matevž; Wittich, Peter; Würthwein, Frank; Yagil, Avi

2015-05-01

Power density constraints are limiting the performance improvements of modern CPUs. To address this, we have seen the introduction of lower-power, multi-core processors, but the future will be even more exciting. In order to stay within the power density limits but still obtain Moore's Law performance/price gains, it will be necessary to parallelize algorithms to exploit larger numbers of lightweight cores and specialized functions like large vector units. Example technologies today include Intel's Xeon Phi and GPGPUs. Track finding and fitting is one of the most computationally challenging problems for event reconstruction in particle physics. At the High Luminosity LHC, for example, this will be by far the dominant problem. The most common track finding techniques in use today are however those based on the Kalman Filter. Significant experience has been accumulated with these techniques on real tracking detector systems, both in the trigger and offline. We report the results of our investigations into the potential and limitations of these algorithms on the new parallel hardware.

Kinetic description of large-scale low pressure glow discharges

NASA Astrophysics Data System (ADS)

Kortshagen, Uwe; Heil, Brian

1997-10-01

In recent years the so called ``nonlocal approximation'' to the solution of the electron Boltzmann equation has attracted considerable attention as an extremely efficient method for the kinetic modeling of low pressure discharges. However, it appears that modern discharges, which are optimized to provide large-scale plasma uniformity, are explicitly designed to work in a regime, in which the nonlocal approximation is no longer strictly valid. In the presentation we discuss results of a hybrid model, which is based on the natural division of the electron distribution function into a nonlocal body, which is determined by elastic collisions only, and a high energy part which requires a more complete treatment due to the action of inelastic collisions and wall losses of electrons. The method is applied to an inductively coupled low pressure discharge. We discuss the transition from plasma density profiles maximal on the discharge axis to plasma density profiles with off-center maxima, which has been observed in experiments. A positive feedback mechanism involved in this transition is pointed out.

A review of studies on ion thruster beam and charge-exchange plasmas

NASA Technical Reports Server (NTRS)

Carruth, M. R., Jr.

1982-01-01

Various experimental and analytical studies of the primary beam and charge-exchange plasmas of ion thrusters are reviewed. The history of plasma beam research is recounted, emphasizing experiments on beam neutralization, expansion of the beam, and determination of beam parameters such as electron temperature, plasma density, and plasma potential. The development of modern electron bombardment ion thrusters is treated, detailing experimental results. Studies on charge-exchange plasma are discussed, showing results such as the relationship between neutralizer emission current and plasma beam potential, ion energies as a function of neutralizer bias, charge-exchange ion current collected by an axially moving Faraday cup-RPA for 8-cm and 30-cm ion thrusters, beam density and potential data from a 15-cm ion thruster, and charge-exchange ion flow around a 30-cm thruster. A 20-cm thruster electrical configuration is depicted and facility effects are discussed. Finally, plasma modeling is covered in detail for plasma beam and charge-exchange plasma.

Feasibility of Tactical Air Delivery Resupply Using Gliders

DTIC Science & Technology

2016-12-01

using modern design and manufacturing techniques including AutoCAD, 3D printing , laser cutting and CorelDraw, and conducting field testing and...Sparrow,” using modern design and manufacturing techniques including AutoCAD, 3D printing , laser cutting and CorelDraw, and conducting field testing and...the desired point(s) of impact due to the atmospheric three-dimensional ( 3D ) wind and density field encountered by the descending load under canopy

Lipids: From Chemical Structures, Biosynthesis, and Analyses to Industrial Applications.

PubMed

Li-Beisson, Yonghua; Nakamura, Yuki; Harwood, John

2016-01-01

Lipids are one of the major subcellular components, and play numerous essential functions. As well as their physiological roles, oils stored in biomass are useful commodities for a variety of biotechnological applications including food, chemical feedstocks, and fuel. Due to their agronomic as well as economic and societal importance, lipids have historically been subjected to intensive studies. Major current efforts are to increase the energy density of cell biomass, and/or create designer oils suitable for specific applications. This chapter covers some basic aspects of what one needs to know about lipids: definition, structure, function, metabolism and focus is also given on the development of modern lipid analytical tools and major current engineering approaches for biotechnological applications. This introductory chapter is intended to serve as a primer for all subsequent chapters in this book outlining current development in specific areas of lipids and their metabolism.

[HYGIENIC REGULATION OF THE USE OF ELECTRONIC EDUCATIONAL RESOURCES IN THE MODERN SCHOOL].

PubMed

Stepanova, M I; Aleksandrova, I E; Sazanyuk, Z I; Voronova, B Z; Lashneva, L P; Shumkova, T V; Berezina, N O

2015-01-01

We studied the effect of academic studies with the use a notebook computer and interactive whiteboard on the functional state of an organism of schoolchildren. Using a complex of hygienic and physiological methods of the study we established that regulation of the computer activity of students must take into account not only duration but its intensity either. Design features of a notebook computer were shown both to impede keeping the optimal working posture in primary school children and increase the risk offormation of disorders of vision and musculoskeletal system. There were established the activating influence of the interactive whiteboard on performance activities and favorable dynamics of indices of the functional state of the organism of students under keeping optimal density of the academic study and the duration of its use. There are determined safety regulations of the work of schoolchildren with electronic resources in the educational process.

Epidemic spreading on dual-structure networks with mobile agents

NASA Astrophysics Data System (ADS)

Yao, Yiyang; Zhou, Yinzuo

2017-02-01

The rapid development of modern society continually transforms the social structure which leads to an increasingly distinct dual structure of higher population density in urban areas and lower density in rural areas. Such structure may induce distinctive spreading behavior of epidemics which does not happen in a single type structure. In this paper, we study the epidemic spreading of mobile agents on dual structure networks based on SIRS model. First, beyond the well known epidemic threshold for generic epidemic model that when the infection rate is below the threshold a pertinent infectious disease will die out, we find the other epidemic threshold which appears when the infection rate of a disease is relatively high. This feature of two thresholds for the SIRS model may lead to the elimination of infectious disease when social network has either high population density or low population density. Interestingly, however, we find that when a high density area is connected to a low density may cause persistent spreading of the infectious disease, even though the same disease will die out when it spreads in each single area. This phenomenon indicates the critical role of the connection between the two areas which could radically change the behavior of spreading dynamics. Our findings, therefore, provide new understanding of epidemiology pertinent to the characteristic modern social structure and have potential to develop controlling strategies accordingly.

Modern tree species composition reflects ancient Maya "forest gardens" in northwest Belize.

PubMed

Ross, Nanci J

2011-01-01

Ecology and ethnobotany were integrated to assess the impact of ancient Maya tree-dominated home gardens (i.e., "forest gardens"), which contained a diversity of tree species used for daily household needs, on the modern tree species composition of a Mesoamerican forest. Researchers have argued that the ubiquity of these ancient gardens throughout Mesoamerica led to the dominance of species useful to Maya in the contemporary forest, but this pattern may be localized depending on ancient land use. The tested hypothesis was that species composition would be significantly different between areas of dense ancient residential structures (high density) and areas of little or no ancient settlement (low density). Sixty-three 400-m2 plots (31 high density and 32 low density) were censused around the El Pilar Archaeological Reserve in northwestern Belize. Species composition was significantly different, with higher abundances of commonly utilized "forest garden" species still persisting in high-density forest areas despite centuries of abandonment. Subsequent edaphic analyses only explained 5% of the species composition differences. This research provides data on the long-term impacts of Maya forests gardens for use in development of future conservation models. For Mesoamerican conservation programs to work, we must understand the complex ecological and social interactions within an ecosystem that developed in intimate association with humans.

A general framework for updating belief distributions.

PubMed

Bissiri, P G; Holmes, C C; Walker, S G

2016-11-01

We propose a framework for general Bayesian inference. We argue that a valid update of a prior belief distribution to a posterior can be made for parameters which are connected to observations through a loss function rather than the traditional likelihood function, which is recovered as a special case. Modern application areas make it increasingly challenging for Bayesians to attempt to model the true data-generating mechanism. For instance, when the object of interest is low dimensional, such as a mean or median, it is cumbersome to have to achieve this via a complete model for the whole data distribution. More importantly, there are settings where the parameter of interest does not directly index a family of density functions and thus the Bayesian approach to learning about such parameters is currently regarded as problematic. Our framework uses loss functions to connect information in the data to functionals of interest. The updating of beliefs then follows from a decision theoretic approach involving cumulative loss functions. Importantly, the procedure coincides with Bayesian updating when a true likelihood is known yet provides coherent subjective inference in much more general settings. Connections to other inference frameworks are highlighted.

Are we fully utilizing the functionalities of modern operating room ventilators?

PubMed

Liu, Shujie; Kacmarek, Robert M; Oto, Jun

2017-12-01

The modern operating room ventilators have become very sophisticated and many of their features are comparable with those of an ICU ventilator. To fully utilize the functionality of modern operating room ventilators, it is important for clinicians to understand in depth the working principle of these ventilators and their functionalities. Piston ventilators have the advantages of delivering accurate tidal volume and certain flow compensation functions. Turbine ventilators have great ability of flow compensation. Ventilation modes are mainly volume-based or pressure-based. Pressure-based ventilation modes provide better leak compensation than volume-based. The integration of advanced flow generation systems and ventilation modes of the modern operating room ventilators enables clinicians to provide both invasive and noninvasive ventilation in perioperative settings. Ventilator waveforms can be used for intraoperative neuromonitoring during cervical spine surgery. The increase in number of new features of modern operating room ventilators clearly creates the opportunity for clinicians to optimize ventilatory care. However, improving the quality of ventilator care relies on a complete understanding and correct use of these new features. VIDEO ABSTRACT: http://links.lww.com/COAN/A47.

A method of estimating log weights.

Treesearch

Charles N. Mann; Hilton H. Lysons

1972-01-01

This paper presents a practical method of estimating the weights of logs before they are yarded. Knowledge of log weights is required to achieve optimum loading of modern yarding equipment. Truckloads of logs are weighed and measured to obtain a local density index (pounds per cubic foot) for a species of logs. The density index is then used to estimate the weights of...

Nonlinear Attitude Filtering Methods

NASA Technical Reports Server (NTRS)

Markley, F. Landis; Crassidis, John L.; Cheng, Yang

2005-01-01

This paper provides a survey of modern nonlinear filtering methods for attitude estimation. Early applications relied mostly on the extended Kalman filter for attitude estimation. Since these applications, several new approaches have been developed that have proven to be superior to the extended Kalman filter. Several of these approaches maintain the basic structure of the extended Kalman filter, but employ various modifications in order to provide better convergence or improve other performance characteristics. Examples of such approaches include: filter QUEST, extended QUEST, the super-iterated extended Kalman filter, the interlaced extended Kalman filter, and the second-order Kalman filter. Filters that propagate and update a discrete set of sigma points rather than using linearized equations for the mean and covariance are also reviewed. A two-step approach is discussed with a first-step state that linearizes the measurement model and an iterative second step to recover the desired attitude states. These approaches are all based on the Gaussian assumption that the probability density function is adequately specified by its mean and covariance. Other approaches that do not require this assumption are reviewed, including particle filters and a Bayesian filter based on a non-Gaussian, finite-parameter probability density function on SO(3). Finally, the predictive filter, nonlinear observers and adaptive approaches are shown. The strengths and weaknesses of the various approaches are discussed.

A 3D quantitative comparison of trapezium and trapezoid relative articular and nonarticular surface areas in modern humans and great apes.

PubMed

Tocheri, M W; Razdan, A; Williams, R C; Marzke, M W

2005-11-01

The structure and functions of the modern human hand are critical components of what distinguishes Homo sapiens from the great apes (Gorilla, Pan, and Pongo). In this study, attention is focused on the trapezium and trapezoid, the two most lateral bones of the distal carpal row, in the four extant hominid genera, representing the first time they have been quantified and analyzed together as a morphological-functional complex. Our objective is to quantify the relative articular and nonarticular surface areas of these two bones and to test whether modern humans exhibit significant shape differences from the great apes, as predicted by previous qualitative analyses and the functional demands of differing manipulative and locomotor strategies. Modern humans were predicted to show larger relative first metacarpal and scaphoid surfaces on the trapezium because of the regular recruitment of the thumb during manipulative behaviors; alternatively, great apes were predicted to show larger relative second metacarpal and scaphoid surfaces on the trapezoid because of the functional demands on the hands during locomotor behaviors. Modern humans were also expected to exhibit larger relative mutual joint surfaces between the trapezoid and adjacent carpals than do the great apes because of assumed transverse loads generated by the functional demands of the modern human power grip. Using 3D bone models acquired through laser digitizing, the relative articular and nonarticular areas on each bone are quantified and compared. Multivariate analyses of these data clearly distinguish modern humans from the great apes. In total, the observed differences between modern humans and the great apes support morphological predictions based on the fact that this region of the human wrist is no longer involved in weight-bearing during locomotor behavior and is instead recruited solely for manipulative behaviors. The results provide the beginnings of a 3D comparative standard against which further extant and fossil primate wrist bones can be compared within the contexts of manipulative and locomotor behaviors.

Intrinsic qualities of primate bones as predictors of skeletal element representation in modern and fossil carnivore feeding assemblages.

PubMed

Carlson, Kristian J; Pickering, Travis Rayne

2003-04-01

Plio-Pleistocene faunal assemblages from Swartkrans Cave (South Africa) preserve large numbers of primate remains. Brain, C.K., 1981. The Hunters or the Hunted? An Introduction to African Cave Taphonomy. University of Chicago Press, Chicago suggested that these primate subassemblages might have resulted from a focus by carnivores on primate predation and bone accumulation. Brain's hypothesis prompted us to investigate, in a previous study, this taphonomic issue as it relates to density-mediated destruction of primate bones (J. Archaeol. Sci. 29, 2002, 883). Here we extend our investigation of Brain's hypothesis by examining additional intrinsic qualities of baboon bones and their role as mediators of skeletal element representation in carnivore-created assemblages. Using three modern adult baboon skeletons, we collected data on four intrinsic bone qualities (bulk bone mineral density, maximum length, volume, and cross-sectional area) for approximately 81 bones per baboon skeleton. We investigated the relationship between these intrinsic bone qualities and a measure of skeletal part representation (the percentage minimum animal unit) for baboon bones in carnivore refuse and scat assemblages. Refuse assemblages consist of baboon bones not ingested during ten separate experimental feeding episodes in which individual baboon carcasses were fed to individual captive leopards and a spotted hyena. Scat assemblages consist of those baboon bones recovered in carnivore regurgitations and feces resulting from the feeding episodes. In refuse assemblages, volume (i.e., size) was consistently the best predictor of element representation, while cross-sectional area was the poorest predictor in the leopard refuse assemblage and bulk bone mineral density (i.e., a measure of the proportion of cortical to trabecular bone) was the poorest predictor in the hyena refuse assemblage. In light of previous documentation of carnivore-induced density-mediated destruction to bone assemblages, we interpret the current findings as suggestive of the secondary importance of bulk bone mineral density to other intrinsic qualities of skeletal elements (e.g., size, maximum dimension, and average cross-sectional area). It is only when skeletal elements are too large for consumption (e.g., many long bones) that they are fragmented following intra-element patterns of density-mediated carnivore destruction. There appears to be a size threshold beneath which bulk bone mineral density contributes little to mediating carnivore destruction of carcasses. Thus, depending on body size of the predator, body size of the prey, and specific size of the element, bulk bone mineral density may play little or no role of primary importance in mediating the destruction of skeletal elements. We compare patterns in modern comparative assemblages to patterns in primate fossil assemblages from Swartkrans. One of the fossil assemblages, Swartkrans Member 1, Hanging Remnant, most closely approximates a hyena (possibly refuse) assemblage pattern, while the Swartkrans Member 2 assemblage most closely approximates a leopard (possibly scat) assemblage pattern. The Swartkrans Member 1, Lower Bank, assemblage does not closely approximate any of our modern comparative assemblage patterns.

LSPRAY-V: A Lagrangian Spray Module

NASA Technical Reports Server (NTRS)

Raju, M. S.

2015-01-01

LSPRAY-V is a Lagrangian spray solver developed for application with unstructured grids and massively parallel computers. It is mainly designed to predict the flow, thermal and transport properties of a rapidly vaporizing spray encountered over a wide range of operating conditions in modern aircraft engine development. It could easily be coupled with any existing gas-phase flow and/or Monte Carlo Probability Density Function (PDF) solvers. The manual provides the user with an understanding of various models involved in the spray formulation, its code structure and solution algorithm, and various other issues related to parallelization and its coupling with other solvers. With the development of LSPRAY-V, we have advanced the state-of-the-art in spray computations in several important ways.

[Possibilities of modern imaging technologies in early diagnosis of Alzheimer disease].

PubMed

Unschuld, Paul G

2015-04-01

Recent advances in neuroimaging technology and image analysis algorithms have significantly contributed to a better understanding of spatial and temporal aspects of brain change associated with Alzheimer Disease. The current review will demonstrate how functional (fMRI) and structural magnetic resonance imaging (MRI) techniques may be used to identify distinct patterns of brain change associated with disease progression and also increased risk for Alzheimer Disease. Moreover, Positron Emission Tomography (PET) based measures of glucosemetabolism (Fluorodeoxyglucose, FDG) and Amyloid-beta plaque density (11-C-Pittsburgh Compound B, PiB and 18-F) will be reviewed regarding their diagnostic value for assessing the individual degree of Alzheimer -pathology and thus complement the information provided by MRI and other clinical measures.

Visual degradation in Leonardo da Vinci's iconic self-portrait: A nanoscale study

NASA Astrophysics Data System (ADS)

Conte, A. Mosca; Pulci, O.; Misiti, M. C.; Lojewska, J.; Teodonio, L.; Violante, C.; Missori, M.

2014-06-01

The discoloration of ancient paper, due to the development of oxidized groups acting as chromophores in its chief component, cellulose, is responsible for severe visual degradation in ancient artifacts. By adopting a non-destructive approach based on the combination of optical reflectance measurements and time-dependent density functional theory ab-initio calculations, we describe and quantify the chromophores affecting Leonardo da Vinci's iconic self-portrait. Their relative concentrations are very similar to those measured in modern and ancient samples aged in humid environments. This analysis quantifies the present level of optical degradation of the Leonardo da Vinci's self-portrait which, compared with future measurements, will assess its degradation rate. This is a fundamental information in order to plan appropriate conservation strategies.

Treatment of peripheral vestibular dysfunction using photobiomodulation

NASA Astrophysics Data System (ADS)

Lee, Min Young; Hyun, Jai-Hwan; Suh, Myung-Whan; Ahn, Jin-Chul; Chung, Phil-Sang; Jung, Jae Yun; Rhee, Chung Ku

2017-08-01

Gentamicin, which is still used in modern medicine, is a known vestibular toxic agent, and various degrees of balance problems have been observed after exposure to this pharmacologic agent. Photobiomodulation is a candidate therapy for vertigo due to its ability to reach deep inner ear organs such as the cochlea. Previous reports have suggested that photobiomodulation can improve hearing and cochlea function. However, few studies have examined the effect of photobiomodulation on balance dysfunction. We used a rat model to mimic human vestibulopathy resulting from gentamicin treatment and evaluated the effect of photobiomodulation on vestibular toxicity. Slow harmonic acceleration (SHA) rotating platform testing was used for functional evaluation and both qualitative and quantitative epifluorescence analyses of cupula histopathology were performed. Animals were divided into gentamicin only and gentamicin plus laser treatment groups. Laser treatment was applied to one ear, and function and histopathology were evaluated in both ears. Decreased function was observed in both ears after gentamicin treatment, demonstrated by low gain and no SHA asymmetry. Laser treatment minimized the damage resulting from gentamicin treatment as shown by SHA asymmetry and recovered gain in the treated ear. Histology results reflected the functional results, showing increased hair cell density and epifluorescence intensity in laser-treated cupulae.

The Modernity of Sociocultural Context: Its Influence on the Functioning of the Public Schools.

ERIC Educational Resources Information Center

Stephenson, Robert S.

This paper reviews a number of studies which indicated that the sociocultural context wherein the schools function influences a great many school characteristics. The study was based on the general hypothesis that the structure and functioning of the public schools is influenced by the modernity of the sociocultural context which they serve.…

BinTree Seeking: A Novel Approach to Mine Both Bi-Sparse and Cohesive Modules in Protein Interaction Networks

PubMed Central

Shen, Hong-Bin

2011-01-01

Modern science of networks has brought significant advances to our understanding of complex systems biology. As a representative model of systems biology, Protein Interaction Networks (PINs) are characterized by a remarkable modular structures, reflecting functional associations between their components. Many methods were proposed to capture cohesive modules so that there is a higher density of edges within modules than those across them. Recent studies reveal that cohesively interacting modules of proteins is not a universal organizing principle in PINs, which has opened up new avenues for revisiting functional modules in PINs. In this paper, functional clusters in PINs are found to be able to form unorthodox structures defined as bi-sparse module. In contrast to the traditional cohesive module, the nodes in the bi-sparse module are sparsely connected internally and densely connected with other bi-sparse or cohesive modules. We present a novel protocol called the BinTree Seeking (BTS) for mining both bi-sparse and cohesive modules in PINs based on Edge Density of Module (EDM) and matrix theory. BTS detects modules by depicting links and nodes rather than nodes alone and its derivation procedure is totally performed on adjacency matrix of networks. The number of modules in a PIN can be automatically determined in the proposed BTS approach. BTS is tested on three real PINs and the results demonstrate that functional modules in PINs are not dominantly cohesive but can be sparse. BTS software and the supporting information are available at: www.csbio.sjtu.edu.cn/bioinf/BTS/. PMID:22140454

Hybrid braided 3-D scaffold for bioartificial liver assist devices.

PubMed

Hoque, M E; Mao, H Q; Ramakrishna, S

2007-01-01

Three-dimensional ex vivo hepatocyte culture is a tissue-engineering approach to improve the treatment of liver disease. The extracorporeal bioartificial liver (BAL) assists devices that are used in patients until they either recover or receive a liver transplant. The 3-D scaffold plays a key role in the design of bioreactor that is the most important component of the BAL. Presently available 3-D scaffolds used in BAL have shown good performance. However, existing scaffolds are considered to be less than ideal in terms of high-density cultures of hepatocytes maintaining long-term metabolic functions. This study aims to develop a 3-D hybrid scaffold for a BAL support system that would facilitate high-density hepatocyte anchorage with long-term metabolic functions. The scaffolds were fabricated by interlacing polyethylene terephthalate (PET) fibers onto the polysulfone hollow fibers utilizing a modern microbraiding technique. Scaffolds with various pore sizes and porosities were developed by varying braiding angle which was controlled by the gear ratio of the microbraiding machine. The morphological characteristics (pore size and porosity) of the scaffolds were found to be regulated by the gear ratio. Smaller braiding angle yields larger pore and higher porosity. On the other hand, a larger braiding angle causes smaller pore and lower porosity. In hepatocyte culture it was investigated how the morphological characteristics (pore size and porosity) of scaffolds influenced the cell anchorage and metabolic functions. Scaffolds with larger pores and higher porosity resulted in more cell anchorage and higher cellular functions, like albumin and urea secretion, compared to that of smaller pores and lower porosity.

Evaluation of exchange-correlation functionals for time-dependent density functional theory calculations on metal complexes.

PubMed

Holland, Jason P; Green, Jennifer C

2010-04-15

The electronic absorption spectra of a range of copper and zinc complexes have been simulated by using time-dependent density functional theory (TD-DFT) calculations implemented in Gaussian03. In total, 41 exchange-correlation (XC) functionals including first-, second-, and third-generation (meta-generalized gradient approximation) DFT methods were compared in their ability to predict the experimental electronic absorption spectra. Both pure and hybrid DFT methods were tested and differences between restricted and unrestricted calculations were also investigated by comparison of analogous neutral zinc(II) and copper(II) complexes. TD-DFT calculated spectra were optimized with respect to the experimental electronic absorption spectra by use of a Matlab script. Direct comparison of the performance of each XC functional was achieved both qualitatively and quantitatively by comparison of optimized half-band widths, root-mean-squared errors (RMSE), energy scaling factors (epsilon(SF)), and overall quality-of-fit (Q(F)) parameters. Hybrid DFT methods were found to outperform all pure DFT functionals with B1LYP, B97-2, B97-1, X3LYP, and B98 functionals providing the highest quantitative and qualitative accuracy in both restricted and unrestricted systems. Of the functionals tested, B1LYP gave the most accurate results with both average RMSE and overall Q(F) < 3.5% and epsilon(SF) values close to unity (>0.990) for the copper complexes. The XC functional performance in spin-restricted TD-DFT calculations on the zinc complexes was found to be slightly worse. PBE1PBE, mPW1PW91 and B1LYP gave the most accurate results with typical RMSE and Q(F) values between 5.3 and 7.3%, and epsilon(SF) around 0.930. These studies illustrate the power of modern TD-DFT calculations for exploring excited state transitions of metal complexes. 2009 Wiley Periodicals, Inc.

Unlocking Australia's Language Potential. Profiles of 9 Key Languages in Australia. Volume 8: Modern Greek.

ERIC Educational Resources Information Center

Tamis, A. M.; And Others

The status of modern Greek in Australian society and education are detailed in this report. Chapters include discussion of these issues: the history of modern Greek in Australia (Greek immigration and settlement, public and private domains of use, language maintenance and shift, and language quality); the functions of modern Greek in Australia…

Code-Switching Functions in Modern Hebrew Teaching and Learning

ERIC Educational Resources Information Center

Gilead, Yona

2016-01-01

The teaching and learning of Modern Hebrew outside of Israel is essential to Jewish education and identity. One of the most contested issues in Modern Hebrew pedagogy is the use of code-switching between Modern Hebrew and learners' first language. Moreover, this is one of the longest running disputes in the broader field of second language…

The Driving Forces of Cultural Complexity : Neanderthals, Modern Humans, and the Question of Population Size.

PubMed

Fogarty, Laurel; Wakano, Joe Yuichiro; Feldman, Marcus W; Aoki, Kenichi

2017-03-01

The forces driving cultural accumulation in human populations, both modern and ancient, are hotly debated. Did genetic, demographic, or cognitive features of behaviorally modern humans (as opposed to, say, early modern humans or Neanderthals) allow culture to accumulate to its current, unprecedented levels of complexity? Theoretical explanations for patterns of accumulation often invoke demographic factors such as population size or density, whereas statistical analyses of variation in cultural complexity often point to the importance of environmental factors such as food stability, in determining cultural complexity. Here we use both an analytical model and an agent-based simulation model to show that a full understanding of the emergence of behavioral modernity, and the cultural evolution that has followed, depends on understanding and untangling the complex relationships among culture, genetically determined cognitive ability, and demographic history. For example, we show that a small but growing population could have a different number of cultural traits from a shrinking population with the same absolute number of individuals in some circumstances.

Thouless-Valatin rotational moment of inertia from linear response theory

NASA Astrophysics Data System (ADS)

Petrík, Kristian; Kortelainen, Markus

2018-03-01

Spontaneous breaking of continuous symmetries of a nuclear many-body system results in the appearance of zero-energy restoration modes. These so-called spurious Nambu-Goldstone modes represent a special case of collective motion and are sources of important information about the Thouless-Valatin inertia. The main purpose of this work is to study the Thouless-Valatin rotational moment of inertia as extracted from the Nambu-Goldstone restoration mode that results from the zero-frequency response to the total-angular-momentum operator. We examine the role and effects of the pairing correlations on the rotational characteristics of heavy deformed nuclei in order to extend our understanding of superfluidity in general. We use the finite-amplitude method of the quasiparticle random-phase approximation on top of the Skyrme energy density functional framework with the Hartree-Fock-Bogoliubov theory. We have successfully extended this formalism and established a practical method for extracting the Thouless-Valatin rotational moment of inertia from the strength function calculated in the symmetry-restoration regime. Our results reveal the relation between the pairing correlations and the moment of inertia of axially deformed nuclei of rare-earth and actinide regions of the nuclear chart. We have also demonstrated the feasibility of the method for obtaining the moment of inertia for collective Hamiltonian models. We conclude that from the numerical and theoretical perspective, the finite-amplitude method can be widely used to effectively study rotational properties of deformed nuclei within modern density functional approaches.

The thermochemistry of london dispersion-driven transition metal reactions: getting the 'right answer for the right reason'.

PubMed

Hansen, Andreas; Bannwarth, Christoph; Grimme, Stefan; Petrović, Predrag; Werlé, Christophe; Djukic, Jean-Pierre

2014-10-01

Reliable thermochemical measurements and theoretical predictions for reactions involving large transition metal complexes in which long-range intramolecular London dispersion interactions contribute significantly to their stabilization are still a challenge, particularly for reactions in solution. As an illustrative and chemically important example, two reactions are investigated where a large dipalladium complex is quenched by bulky phosphane ligands (triphenylphosphane and tricyclohexylphosphane). Reaction enthalpies and Gibbs free energies were measured by isotherm titration calorimetry (ITC) and theoretically 'back-corrected' to yield 0 K gas-phase reaction energies (ΔE). It is shown that the Gibbs free solvation energy calculated with continuum models represents the largest source of error in theoretical thermochemistry protocols. The ('back-corrected') experimental reaction energies were used to benchmark (dispersion-corrected) density functional and wave function theory methods. Particularly, we investigated whether the atom-pairwise D3 dispersion correction is also accurate for transition metal chemistry, and how accurately recently developed local coupled-cluster methods describe the important long-range electron correlation contributions. Both, modern dispersion-corrected density functions (e.g., PW6B95-D3(BJ) or B3LYP-NL), as well as the now possible DLPNO-CCSD(T) calculations, are within the 'experimental' gas phase reference value. The remaining uncertainties of 2-3 kcal mol(-1) can be essentially attributed to the solvation models. Hence, the future for accurate theoretical thermochemistry of large transition metal reactions in solution is very promising.

Mixed-use development in a high-rise context

NASA Astrophysics Data System (ADS)

Generalova, Elena M.; Generalov, Viktor P.; Kuznetsova, Anna A.; Bobkova, Oksana N.

2018-03-01

The article deals with an actual problem of finding techniques and methods to create a comfortable urban environment. The authors emphasize that in the existing conditions of intensive urban development greater attention should be given to spatial concentration based on and more compact distribution of population in urban space. It is stressed that including mixed-use facilities into urban realm results in a significant improvement of living environment qualitative characteristics. The paper also examines modern approaches to constructing a «compact city» for comfortable and convenient living with a mixed-use tall building development. The authors explore the world's experience of designing tall mixed-use buildings and reveal modern trends in their construction. The statistics given is based on the data analysis of a group of tall mixed-use buildings consisting of more than 400 objects, constructed in 2007-2016. The research shows functional and architectural peculiarities of this typology of tall buildings and investigates a mechanism of creating zones of mixed-use tall building development in the urban structure. In conclusion, the authors consider prospects of development and major directions of improvement of mixed-use tall building parameters for a reasonable territorial urban growth and creation of high-density and comfortable building development.

13C NMR and isotopic (δ13C) investigations on modern vegetation samples: a tool to understand the soil organic matter degradation dynamics and preferences

NASA Astrophysics Data System (ADS)

Rakshit, Subhadeep; Sanyal, Prasanta; Vardhan Gaur, Harsh

2015-04-01

Soil organic carbon, one of the largest reservoirs of carbon, is a heterogeneous mixture of organic compounds with dominant contribution derived from decomposition of plants in various stages. Although general ideas about the processes and mechanisms of soil organic matter (SOM) degradation have been developed, a very few study has linked the SOM with its parent material. In this study we aim to generate reference data set of functional groups from modern vegetation samples (C3 and C4plants) to better understand the degradation dynamics and preferences. The carbon functional groups from modern vegetation samples (eight C3 and nine C4 plants collected from Mohanpur, Nadia, West Bengal, India) were examined by solid state 13C CPMAS NMR spectroscopy. Additionally, isotopic investigations (δ13C) has also been carried out on the modern vegetation samples to understand the relationship of bulk isotopic values to the concentration of functional groups. The major functional groups (alkyl C, O-alkyl C, aromatic C, carbonyl C and aldehyde/ketone) of modern vegetation samples form 16%, 65%, 5%, 14% and 1% respectively in C3 plants. Considerable differences has been observed for C4 plants with average values of alkyl C, O-alkyl C, aromatic C, carbonyl C and aldehyde/ketone are 8%, 83%, 3%, 5% and 1% respectively. The concentration of functional groups from the modern vegetational samples can be considered as reference scale to compare with the 13C NMR data derived from the different soil horizons to understand the SOM degradation dynamics. The δ13CV PDB values of modern vegetation samples plotted against the individual concentration of functional groups shows significant correlation in C4 plants, whereas a lack in correlation has been observed for C3 plants. We assume this difference in relationship of δ13CV PDB values with functional groups of C3 and C4plants can be due to the differences in photosynthesis pathways, the fractionation of CO2 and accumulation of the products during various stages of photosynthesis. A more detailed investigation is warranted to understand the governing mechanism behind this observation.

Double Density Dual Tree Discrete Wavelet Transform implementation for Degraded Image Enhancement

NASA Astrophysics Data System (ADS)

Vimala, C.; Aruna Priya, P.

2018-04-01

Wavelet transform is a main tool for image processing applications in modern existence. A Double Density Dual Tree Discrete Wavelet Transform is used and investigated for image denoising. Images are considered for the analysis and the performance is compared with discrete wavelet transform and the Double Density DWT. Peak Signal to Noise Ratio values and Root Means Square error are calculated in all the three wavelet techniques for denoised images and the performance has evaluated. The proposed techniques give the better performance when comparing other two wavelet techniques.

Giant Ferroelectric Polarization in Ultrathin Ferroelectrics via Boundary-Condition Engineering.

PubMed

Xie, Lin; Li, Linze; Heikes, Colin A; Zhang, Yi; Hong, Zijian; Gao, Peng; Nelson, Christopher T; Xue, Fei; Kioupakis, Emmanouil; Chen, Longqing; Schlom, Darrel G; Wang, Peng; Pan, Xiaoqing

2017-08-01

Tailoring and enhancing the functional properties of materials at reduced dimension is critical for continuous advancement of modern electronic devices. Here, the discovery of local surface induced giant spontaneous polarization in ultrathin BiFeO 3 ferroelectric films is reported. Using aberration-corrected scanning transmission electron microscopy, it is found that the spontaneous polarization in a 2 nm-thick ultrathin BiFeO 3 film is abnormally increased up to ≈90-100 µC cm -2 in the out-of-plane direction and a peculiar rumpled nanodomain structure with very large variation in c/a ratios, which is analogous to morphotropic phase boundaries (MPBs), is formed. By a combination of density functional theory and phase-field calculations, it is shown that it is the unique single atomic Bi 2 O 3 - x layer at the surface that leads to the enhanced polarization and appearance of the MPB-like nanodomain structure. This finding clearly demonstrates a novel route to the enhanced functional properties in the material system with reduced dimension via engineering the surface boundary conditions. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Genetic Diversity and Linkage Disequilibrium in Chinese Bread Wheat (Triticum aestivum L.) Revealed by SSR Markers

PubMed Central

Hao, Chenyang; Wang, Lanfen; Ge, Hongmei; Dong, Yuchen; Zhang, Xueyong

2011-01-01

Two hundred and fifty bread wheat lines, mainly Chinese mini core accessions, were assayed for polymorphism and linkage disequilibrium (LD) based on 512 whole-genome microsatellite loci representing a mean marker density of 5.1 cM. A total of 6,724 alleles ranging from 1 to 49 per locus were identified in all collections. The mean PIC value was 0.650, ranging from 0 to 0.965. Population structure and principal coordinate analysis revealed that landraces and modern varieties were two relatively independent genetic sub-groups. Landraces had a higher allelic diversity than modern varieties with respect to both genomes and chromosomes in terms of total number of alleles and allelic richness. 3,833 (57.0%) and 2,788 (41.5%) rare alleles with frequencies of <5% were found in the landrace and modern variety gene pools, respectively, indicating greater numbers of rare variants, or likely new alleles, in landraces. Analysis of molecular variance (AMOVA) showed that A genome had the largest genetic differentiation and D genome the lowest. In contrast to genetic diversity, modern varieties displayed a wider average LD decay across the whole genome for locus pairs with r2>0.05 (P<0.001) than the landraces. Mean LD decay distance for the landraces at the whole genome level was <5 cM, while a higher LD decay distance of 5–10 cM in modern varieties. LD decay distances were also somewhat different for each of the 21 chromosomes, being higher for most of the chromosomes in modern varieties (<5∼25 cM) compared to landraces (<5∼15 cM), presumably indicating the influences of domestication and breeding. This study facilitates predicting the marker density required to effectively associate genotypes with traits in Chinese wheat genetic resources. PMID:21365016

The Consequences of Modern Military Deployment on Calcium Status and Bone Health

DTIC Science & Technology

2010-01-01

Army Medical Center (MAMC) in Tacoma, Washington. At MAMC, data on diet , exercise, and bone mineral density were collected before and after...Studies of basketball players and firefighters, for example, found that athletes experienced a significant decrease in bone mass density (BMD) during the...evidence supporting the link between calcium intake and bone health. We conducted a study to help better define the links between diet , environment

Response functions for neutron skyshine analysis

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

Gui, A.A.; Shultis, J.K.; Faw, R.E.

1997-02-01

Neutron and associated secondary photon line-beam response functions (LBRFs) for point monodirectional neutron sources are generated using the MCNP Monte Carlo code for use in neutron skyshine analysis employing the integral line-beam method. The LBRFs are evaluated at 14 neutron source energies ranging from 0.01 to 14 MeV and at 18 emission angles from 1 to 170 deg, as measured from the source-to-detector axis. The neutron and associated secondary photon conical-beam response functions (CBRFs) for azimuthally symmetric neutron sources are also evaluated at 13 neutron source energies in the same energy range and at 13 polar angles of source collimationmore » from 1 to 89 deg. The response functions are approximated by an empirical three-parameter function of the source-to-detector distance. These response function approximations are available for a source-to-detector distance up to 2,500 m and, for the first time, give dose equivalent responses that are required for modern radiological assessments. For the CBRFs, ground correction factors for neutrons and secondary photons are calculated and also approximated by empirical formulas for use in air-over-ground neutron skyshine problems with azimuthal symmetry. In addition, simple procedures are proposed for humidity and atmospheric density corrections.« less

What Does Sport Do for People? A Sociological Approach to the Functions of Sport in Modern Society.

ERIC Educational Resources Information Center

Wilkerson, Martha; Dodder, Richard A.

1979-01-01

A sociological framework is presented for analyzing the role of sport in modern society in terms of the social functions sport may be providing. These include emotional release, affirmation of identity, social control, socialization, social change, collective conscience, and success. (JMF)

BOOK REVIEW: Practical Density Measurement and Hydrometry

NASA Astrophysics Data System (ADS)

Gupta, S. V.

2003-01-01

Density determinations are very important not only for science and production but also in everyday life, since very often a product is sold by mass but the content of the package is measured by volume (or vice versa) so that the density is needed to convert the values. In production processes the density serves as a measure of mixing ratios and other properties. In science, the determination of Avogadro's constant using silicon single crystals and the potential replacement of the kilogram prototype boost density determination to an extremely low relative uncertainty of 10-7 or less. The book by S V Gupta explains in detail the foundations of any density measurement, namely the volume determination of solid artefacts in terms of the SI base unit of length and the density of water and mercury. Both the history and the actual state of science are reported. For practical density measurements, these chapters contain very useful formulae and tables. Water is treated in detail since it is most widely used as a standard not only for density determination but also to gravimetrically calibrate the capacity of volumetric glassware. Two thirds of the book are devoted to the practical density measurement of solids and liquids, mainly using classical instruments like pycnometers and hydrometers. Methods using free flotation of samples in a liquid without suspension are especially useful for small samples. Also, density determinations of powders and granular or porous samples are explained. Unfortunately, modern density meters of the oscillation type are dealt with in only a few pages. The book is clearly written and easy to understand. It contains a lot of evaluations of formulae that for practical measurements are represented in detailed tables. Methods and measurement procedures are described in detail, including also the calculation of uncertainty. Listings of the advantages and disadvantages of the different methods are very helpful. S V Gupta has written a book that will be a great help for scientists, students and practitioners. The book fills a gap since there is no modern book that describes density measurements and hydrometry in such detail. Horst Bettin

Barb geometry of asymmetrical feathers reveals a transitional morphology in the evolution of avian flight

PubMed Central

Feo, Teresa J.; Field, Daniel J.; Prum, Richard O.

2015-01-01

The geometry of feather barbs (barb length and barb angle) determines feather vane asymmetry and vane rigidity, which are both critical to a feather's aerodynamic performance. Here, we describe the relationship between barb geometry and aerodynamic function across the evolutionary history of asymmetrical flight feathers, from Mesozoic taxa outside of modern avian diversity (Microraptor, Archaeopteryx, Sapeornis, Confuciusornis and the enantiornithine Eopengornis) to an extensive sample of modern birds. Contrary to previous assumptions, we find that barb angle is not related to vane-width asymmetry; instead barb angle varies with vane function, whereas barb length variation determines vane asymmetry. We demonstrate that barb geometry significantly differs among functionally distinct portions of flight feather vanes, and that cutting-edge leading vanes occupy a distinct region of morphospace characterized by small barb angles. This cutting-edge vane morphology is ubiquitous across a phylogenetically and functionally diverse sample of modern birds and Mesozoic stem birds, revealing a fundamental aerodynamic adaptation that has persisted from the Late Jurassic. However, in Mesozoic taxa stemward of Ornithurae and Enantiornithes, trailing vane barb geometry is distinctly different from that of modern birds. In both modern birds and enantiornithines, trailing vanes have larger barb angles than in comparatively stemward taxa like Archaeopteryx, which exhibit small trailing vane barb angles. This discovery reveals a previously unrecognized evolutionary transition in flight feather morphology, which has important implications for the flight capacity of early feathered theropods such as Archaeopteryx and Microraptor. Our findings suggest that the fully modern avian flight feather, and possibly a modern capacity for powered flight, evolved crownward of Confuciusornis, long after the origin of asymmetrical flight feathers, and much later than previously recognized. PMID:25673687

Modernized active spectroscopic diagnostics (CXRS) of the T-10 tokamak

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

Krupin, V. A., E-mail: Krupin-VA@nrcki.ru; Klyuchnikov, L. A., E-mail: Lklyuchnikov@list.ru; Korobov, K. V., E-mail: Korobov-KV@nrcki.ru

2015-12-15

This work presents the results of modernization of the CXRS (charge exchange recombination spectroscopy) diagnostics [1] at the T-10 tokamak. The relevance of this work is due to the importance of measurements of the ion temperature and nuclei density of the working gas and impurities for analysis of transport processes in the plasma ion component. Measurements of radial profiles of the ion temperature are extremely important for investigating the geodesic acoustic mode behavior which is conducted at the T-10 [2]. The modernized scheme of CXRS measurements, as well as the design and operational features of the spectrometer created for themore » new diagnostics, is described. Principles of data recording and further processing are considered in detail; attention is given to the problem of calibration of the whole complex of equipment. The performed changes in diagnostics allow the measurements to be taken simultaneously in three spectral intervals: in the region of the beam line H{sub α}, the CXRS line of carbon ion C{sup 5+}, and the CXRS line of one of the hydrogen-like ions: He{sup 1+}, Li{sup 2+}, N{sup 6+}, O{sup 7+} or Ne{sup 9+}. This makes it possible to measure the density profiles of two plasma impurities simultaneously, as well as the ion temperature from CXRS lines of different elements. The modernized diagnostics significantly broadens the possibilities of studying the physics of transport processes and quasi-coherent modes of plasma oscillations at the T-10.« less

Warm Dark Matter and Cosmic Reionization

DOE PAGES

Villanueva-Domingo, Pablo; Gnedin, Nickolay Y.; Mena, Olga

2018-01-10

In models with dark matter made of particles with keV masses, such as a sterile neutrino, small-scale density perturbations are suppressed, delaying the period at which the lowest mass galaxies are formed and therefore shifting the reionization processes to later epochs. In this study, focusing on Warm Dark Matter (WDM) with masses close to its present lower bound, i.e., around the 3 keV region, we derive constraints from galaxy luminosity functions, the ionization history and the Gunn–Peterson effect. We show that even if star formation efficiency in the simulations is adjusted to match the observed UV galaxy luminosity functions in bothmore » CDM and WDM models, the full distribution of Gunn–Peterson optical depth retains the strong signature of delayed reionization in the WDM model. Furthermore, until the star formation and stellar feedback model used in modern galaxy formation simulations is constrained better, any conclusions on the nature of dark matter derived from reionization observables remain model-dependent.« less

Warm Dark Matter and Cosmic Reionization

NASA Astrophysics Data System (ADS)

Villanueva-Domingo, Pablo; Gnedin, Nickolay Y.; Mena, Olga

2018-01-01

In models with dark matter made of particles with keV masses, such as a sterile neutrino, small-scale density perturbations are suppressed, delaying the period at which the lowest mass galaxies are formed and therefore shifting the reionization processes to later epochs. In this study, focusing on Warm Dark Matter (WDM) with masses close to its present lower bound, i.e., around the 3 keV region, we derive constraints from galaxy luminosity functions, the ionization history and the Gunn–Peterson effect. We show that even if star formation efficiency in the simulations is adjusted to match the observed UV galaxy luminosity functions in both CDM and WDM models, the full distribution of Gunn–Peterson optical depth retains the strong signature of delayed reionization in the WDM model. However, until the star formation and stellar feedback model used in modern galaxy formation simulations is constrained better, any conclusions on the nature of dark matter derived from reionization observables remain model-dependent.

A resource for assessing information processing in the developing brain using EEG and eye tracking

PubMed Central

Langer, Nicolas; Ho, Erica J.; Alexander, Lindsay M.; Xu, Helen Y.; Jozanovic, Renee K.; Henin, Simon; Petroni, Agustin; Cohen, Samantha; Marcelle, Enitan T.; Parra, Lucas C.; Milham, Michael P.; Kelly, Simon P.

2017-01-01

We present a dataset combining electrophysiology and eye tracking intended as a resource for the investigation of information processing in the developing brain. The dataset includes high-density task-based and task-free EEG, eye tracking, and cognitive and behavioral data collected from 126 individuals (ages: 6–44). The task battery spans both the simple/complex and passive/active dimensions to cover a range of approaches prevalent in modern cognitive neuroscience. The active task paradigms facilitate principled deconstruction of core components of task performance in the developing brain, whereas the passive paradigms permit the examination of intrinsic functional network activity during varying amounts of external stimulation. Alongside these neurophysiological data, we include an abbreviated cognitive test battery and questionnaire-based measures of psychiatric functioning. We hope that this dataset will lead to the development of novel assays of neural processes fundamental to information processing, which can be used to index healthy brain development as well as detect pathologic processes. PMID:28398357

Warm Dark Matter and Cosmic Reionization

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

Villanueva-Domingo, Pablo; Gnedin, Nickolay Y.; Mena, Olga

In models with dark matter made of particles with keV masses, such as a sterile neutrino, small-scale density perturbations are suppressed, delaying the period at which the lowest mass galaxies are formed and therefore shifting the reionization processes to later epochs. In this study, focusing on Warm Dark Matter (WDM) with masses close to its present lower bound, i.e., around the 3 keV region, we derive constraints from galaxy luminosity functions, the ionization history and the Gunn–Peterson effect. We show that even if star formation efficiency in the simulations is adjusted to match the observed UV galaxy luminosity functions in bothmore » CDM and WDM models, the full distribution of Gunn–Peterson optical depth retains the strong signature of delayed reionization in the WDM model. Furthermore, until the star formation and stellar feedback model used in modern galaxy formation simulations is constrained better, any conclusions on the nature of dark matter derived from reionization observables remain model-dependent.« less

A resource for assessing information processing in the developing brain using EEG and eye tracking.

PubMed

Langer, Nicolas; Ho, Erica J; Alexander, Lindsay M; Xu, Helen Y; Jozanovic, Renee K; Henin, Simon; Petroni, Agustin; Cohen, Samantha; Marcelle, Enitan T; Parra, Lucas C; Milham, Michael P; Kelly, Simon P

2017-04-11

We present a dataset combining electrophysiology and eye tracking intended as a resource for the investigation of information processing in the developing brain. The dataset includes high-density task-based and task-free EEG, eye tracking, and cognitive and behavioral data collected from 126 individuals (ages: 6-44). The task battery spans both the simple/complex and passive/active dimensions to cover a range of approaches prevalent in modern cognitive neuroscience. The active task paradigms facilitate principled deconstruction of core components of task performance in the developing brain, whereas the passive paradigms permit the examination of intrinsic functional network activity during varying amounts of external stimulation. Alongside these neurophysiological data, we include an abbreviated cognitive test battery and questionnaire-based measures of psychiatric functioning. We hope that this dataset will lead to the development of novel assays of neural processes fundamental to information processing, which can be used to index healthy brain development as well as detect pathologic processes.

How to compute isomerization energies of organic molecules with quantum chemical methods.

PubMed

Grimme, Stefan; Steinmetz, Marc; Korth, Martin

2007-03-16

The reaction energies for 34 typical organic isomerizations including oxygen and nitrogen heteroatoms are investigated with modern quantum chemical methods that have the perspective of also being applicable to large systems. The experimental reaction enthalpies are corrected for vibrational and thermal effects, and the thus derived "experimental" reaction energies are compared to corresponding theoretical data. A series of standard AO basis sets in combination with second-order perturbation theory (MP2, SCS-MP2), conventional density functionals (e.g., PBE, TPSS, B3-LYP, MPW1K, BMK), and new perturbative functionals (B2-PLYP, mPW2-PLYP) are tested. In three cases, obvious errors of the experimental values could be detected, and accurate coupled-cluster [CCSD(T)] reference values have been used instead. It is found that only triple-zeta quality AO basis sets provide results close enough to the basis set limit and that sets like the popular 6-31G(d) should be avoided in accurate work. Augmentation of small basis sets with diffuse functions has a notable effect in B3-LYP calculations that is attributed to intramolecular basis set superposition error and covers basic deficiencies of the functional. The new methods based on perturbation theory (SCS-MP2, X2-PLYP) are found to be clearly superior to many other approaches; that is, they provide mean absolute deviations of less than 1.2 kcal mol-1 and only a few (<10%) outliers. The best performance in the group of conventional functionals is found for the highly parametrized BMK hybrid meta-GGA. Contrary to accepted opinion, hybrid density functionals offer no real advantage over simple GGAs. For reasonably large AO basis sets, results of poor quality are obtained with the popular B3-LYP functional that cannot be recommended for thermochemical applications in organic chemistry. The results of this study are complementary to often used benchmarks based on atomization energies and should guide chemists in their search for accurate and efficient computational thermochemistry methods.

The probability density function (PDF) of Lagrangian Turbulence

NASA Astrophysics Data System (ADS)

Birnir, B.

2012-12-01

The statistical theory of Lagrangian turbulence is derived from the stochastic Navier-Stokes equation. Assuming that the noise in fully-developed turbulence is a generic noise determined by the general theorems in probability, the central limit theorem and the large deviation principle, we are able to formulate and solve the Kolmogorov-Hopf equation for the invariant measure of the stochastic Navier-Stokes equations. The intermittency corrections to the scaling exponents of the structure functions require a multiplicative (multipling the fluid velocity) noise in the stochastic Navier-Stokes equation. We let this multiplicative noise, in the equation, consists of a simple (Poisson) jump process and then show how the Feynmann-Kac formula produces the log-Poissonian processes, found by She and Leveque, Waymire and Dubrulle. These log-Poissonian processes give the intermittency corrections that agree with modern direct Navier-Stokes simulations (DNS) and experiments. The probability density function (PDF) plays a key role when direct Navier-Stokes simulations or experimental results are compared to theory. The statistical theory of turbulence is determined, including the scaling of the structure functions of turbulence, by the invariant measure of the Navier-Stokes equation and the PDFs for the various statistics (one-point, two-point, N-point) can be obtained by taking the trace of the corresponding invariant measures. Hopf derived in 1952 a functional equation for the characteristic function (Fourier transform) of the invariant measure. In distinction to the nonlinear Navier-Stokes equation, this is a linear functional differential equation. The PDFs obtained from the invariant measures for the velocity differences (two-point statistics) are shown to be the four parameter generalized hyperbolic distributions, found by Barndorff-Nilsen. These PDF have heavy tails and a convex peak at the origin. A suitable projection of the Kolmogorov-Hopf equations is the differential equation determining the generalized hyperbolic distributions. Then we compare these PDFs with DNS results and experimental data.

Modified TOV in gravity’s rainbow: properties of neutron stars and dynamical stability conditions

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

Hendi, S.H.; Research Institute for Astronomy and Astrophysics of Maragha; Bordbar, G.H.

In this paper, we consider a spherical symmetric metric to extract the hydrostatic equilibrium equation of stars in (3+1)-dimensional gravity’s rainbow in the presence of cosmological constant. Then, we generalize the hydrostatic equilibrium equation to d-dimensions and obtain the hydrostatic equilibrium equation for this gravity. Also, we obtain the maximum mass of neutron star using the modern equations of state of neutron star matter derived from the microscopic calculations. It is notable that, in this paper, we consider the effects of rainbow functions on the diagrams related to the mass-central mass density (M-ρ{sub c}) relation and also the mass-radius (M-R)more » relation of neutron star. We also study the effects of rainbow functions on the other properties of neutron star such as the Schwarzschild radius, average density, strength of gravity and gravitational redshift. Then, we apply the cosmological constant to this theory to obtain the diagrams of M-ρ{sub c} (or M-R) and other properties of these stars. Next, we investigate the dynamical stability condition for these stars in gravity’s rainbow and show that these stars have dynamical stability. We also obtain a relation between mass of neutron stars and Planck mass. In addition, we compare obtained results of this theory with the observational data.« less

Ancient Urban Ecology Reconstructed from Archaeozoological Remains of Small Mammals in the Near East

PubMed Central

Weissbrod, Lior; Malkinson, Dan; Cucchi, Thomas; Gadot, Yuval; Finkelstein, Israel; Bar-Oz, Guy

2014-01-01

Modern rapidly expanding cities generate intricate patterns of species diversity owing to immense complexity in urban spatial structure and current growth trajectories. We propose to identify and uncouple the drivers that give rise to these patterns by looking at the effect of urbanism on species diversity over a previously unexplored long temporal frame that covers early developments in urbanism. To provide this historical perspective we analyzed archaeozoological remains of small mammals from ancient urban and rural sites in the Near East from the 2nd to the 1st millennium BCE, and compared them to observations from modern urban areas. Our data show that ancient urban assemblages consistently comprised two main taxa (Mus musculus domesticus and Crocidura sp.), whereas assemblages of contemporaneous rural sites were significantly richer. Low species diversity also characterizes high-density core areas of modern cities, suggesting that similar ecological drivers have continued to operate in urban areas despite the vast growth in their size and population densities, as well as in the complexity of their technologies and social organization. Research in urban ecology has tended to emphasize the relatively high species diversity observed in low-density areas located on the outskirts of cities, where open and vegetated patches are abundant. The fact that over several millennia urban evolution did not significantly alter species diversity suggests that low diversity is an attribute of densely-populated settlements. The possibility that high diversity in peripheral urban areas arose only recently as a short-term phenomenon in urban ecology merits further research based on long-term data. PMID:24622726

Ancient urban ecology reconstructed from archaeozoological remains of small mammals in the Near East.

PubMed

Weissbrod, Lior; Malkinson, Dan; Cucchi, Thomas; Gadot, Yuval; Finkelstein, Israel; Bar-Oz, Guy

2014-01-01

Modern rapidly expanding cities generate intricate patterns of species diversity owing to immense complexity in urban spatial structure and current growth trajectories. We propose to identify and uncouple the drivers that give rise to these patterns by looking at the effect of urbanism on species diversity over a previously unexplored long temporal frame that covers early developments in urbanism. To provide this historical perspective we analyzed archaeozoological remains of small mammals from ancient urban and rural sites in the Near East from the 2nd to the 1st millennium BCE, and compared them to observations from modern urban areas. Our data show that ancient urban assemblages consistently comprised two main taxa (Mus musculus domesticus and Crocidura sp.), whereas assemblages of contemporaneous rural sites were significantly richer. Low species diversity also characterizes high-density core areas of modern cities, suggesting that similar ecological drivers have continued to operate in urban areas despite the vast growth in their size and population densities, as well as in the complexity of their technologies and social organization. Research in urban ecology has tended to emphasize the relatively high species diversity observed in low-density areas located on the outskirts of cities, where open and vegetated patches are abundant. The fact that over several millennia urban evolution did not significantly alter species diversity suggests that low diversity is an attribute of densely-populated settlements. The possibility that high diversity in peripheral urban areas arose only recently as a short-term phenomenon in urban ecology merits further research based on long-term data.

Becoming angular momentum density flow through nonlinear mass transfer into a gravitating spheroidal body

NASA Astrophysics Data System (ADS)

Krot, A. M.

2009-04-01

A statistical theory for a cosmological body forming based on the spheroidal body model has been proposed in the works [1]-[4]. This work studies a slowly evolving process of gravitational condensation of a spheroidal body from an infinitely distributed gas-dust substance in space. The equation for an initial evolution of mass density function of a gas-dust cloud is considered here. It is found this equation coincides completely with the analogous equation for a slowly gravitational compressed spheroidal body [5]. A conductive flow in dissipative systems was investigated by I. Prigogine in his works (see, for example, [6], [7]). As it has been found in [2], [5], there exists a conductive antidiffusion flow in a slowly compressible gravitating spheroidal body. Applying the equation of continuity to this conductive flow density we obtain a linear antidiffusion equation [5]. However, if an intensity of conductive flow density increases sharply then the linear antidiffusion equation becomes a nonlinear one. Really, it was pointed to [6] analogous linear equations of diffusion or thermal conductivity transform in nonlinear equations respectively. In this case, the equation of continuity describes a nonlinear mass flow being a source of instabilities into a gravitating spheroidal body because the gravitational compression factor G is a function of not only time but a mass density. Using integral substitution we can reduce a nonlinear antidiffusion equation to the linear antidiffusion equation relative to a new function. If the factor G can be considered as a specific angular momentum then the new function is an angular momentum density. Thus, a nonlinear momentum density flow induces a flow of angular momentum density because streamlines of moving continuous substance come close into a gravitating spheroidal body. Really, the streamline approach leads to more tight interactions of "liquid particles" that implies a superposition of their specific angular momentums. This superposition forms an antidiffusion flow of an angular momentum density into a gravitating spheroidal body. References: [1] Krot, A.M. The statistical model of gravitational interaction of particles. Achievement in Modern Radioelectronics (spec.issue"Cosmic Radiophysics", Moscow), 1996, no.8, pp. 66-81 (in Russian). [2] Krot, A.M. Statistical description of gravitational field: a new approach. Proc. SPIE's 14th Annual Intern.Symp. "AeroSense", Orlando, Florida, USA, 2000, vol.4038, pp.1318-1329. [3] Krot, A.M. The statistical model of rotating and gravitating spheroidal body with the point of view of general relativity. Proc.35th COSPAR Scientific Assembly, Paris, France, 2004, Abstract A-00162. [4] Krot, A. The statistical approach to exploring formation of Solar system. Proc.EGU General Assembly, Vienna, Austria, 2006, Geophys.Res.Abstracts, vol.8, A-00216; SRef-ID: 1607-7962/gra/. [5] Krot, A.M. A statistical approach to investigate the formation of the solar system. Chaos, Solitons and Fractals, 2008, doi:10.1016/j.chaos.2008.06.014. [6] Glansdorff, P. and Prigogine, I. Thermodynamic Theory of Structure, Stability and Fluctuations. London, 1971. [7] Nicolis, G. and Prigogine, I. Self-organization in Nonequilibrium Systems:From Dissipative Structures to Order through Fluctuation. John Willey and Sons, New York etc., 1977.

Historical Uses of Meteoritic Metals as Precedent for Modern In-Situ Asteroid Mining

NASA Astrophysics Data System (ADS)

Krispin, D.; Mardon, A. A.; Fawcett, B. G.

2016-08-01

The strain on earth's resources of metal and the metallic density of meteorites mean that in situ asteroid mining is advisable. This has precedent: Use of meteoritic metal dates back to ancient times.

COMBINATION OF DENSITY AND ENERGY MODULATION IN MICROBUNCHING ANALYSIS

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

Tsai, Cheng Ying; Li, Rui

2016-05-01

Microbunching instability (MBI) has been one of the most challenging issues in the transport of high-brightness electron beams for modern recirculating or energy recovery linac machines. Recently we have developed and implemented a Vlasov solver [1] to calculate the microbunching gain for an arbitrary beamline lattice, based on the extension of existing theoretical formulation [2-4] for the microbunching amplification from an initial density perturbation to the final density modulation. For more thorough analyses, in addition to the case of (initial) density to (final) density amplification, we extend in this paper the previous formulation to more general cases, including energy tomore » density, density to energy and energy to energy amplifications for a recirculation machine. Such semi-analytical formulae are then incorporated into our Vlasov solver, and qualitative agreement is obtained when the semi-analytical Vlasov results are compared with particle tracking simulation using ELEGANT [5].« less

Cluster formation in precompound nuclei in the time-dependent framework

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

Schuetrumpf, B.; Nazarewicz, W.

Background: Modern applications of nuclear time-dependent density functional theory (TDDFT) are often capable of providing quantitative description of heavy ion reactions. However, the structures of precompound (preequilibrium, prefission) states produced in heavy ion reactions are difficult to assess theoretically in TDDFT as the single-particle density alone is a weak indicator of shell structure and cluster states. Purpose: We employ the time-dependent nucleon localization function (NLF) to reveal the structure of precompound states in nuclear reactions involving light and medium-mass ions. We primarily focus on spin saturated systems with N = Z . Furthermore, we study reactions with oxygen and carbonmore » ions, for which some experimental evidence for α clustering in precompound states exists. Method: We utilize the symmetry-free TDDFT approach with the Skyrme energy density functional UNEDF1 and compute the time-dependent NLFs to describe 16O + 16O, 40Ca + 16O, 40Ca + 40Ca , and 16,18O + 12C collisions at energies above the Coulomb barrier. Results: We show that NLFs reveal a variety of time-dependent modes involving cluster structures. For instance, the 16O + 16O collision results in a vibrational mode of a quasimolecular α - 12 C - 12 C- α state. For heavier ions, a variety of cluster configurations are predicted. For the collision of 16,18O + 12C, we showed that the precompound system has a tendency to form α clusters. This result supports the experimental findings that the presence of cluster structures in the projectile and target nuclei gives rise to strong entrance channel effects and enhanced α emission. Conclusion: The time-dependent nucleon localization measure is a very good indicator of cluster structures in complex precompound states formed in heavy-ion fusion reactions. Finally, the localization reveals the presence of collective vibrations involving cluster structures, which dominate the initial dynamics of the fusing system.« less

Cluster formation in precompound nuclei in the time-dependent framework

DOE PAGES

Schuetrumpf, B.; Nazarewicz, W.

2017-12-15

Background: Modern applications of nuclear time-dependent density functional theory (TDDFT) are often capable of providing quantitative description of heavy ion reactions. However, the structures of precompound (preequilibrium, prefission) states produced in heavy ion reactions are difficult to assess theoretically in TDDFT as the single-particle density alone is a weak indicator of shell structure and cluster states. Purpose: We employ the time-dependent nucleon localization function (NLF) to reveal the structure of precompound states in nuclear reactions involving light and medium-mass ions. We primarily focus on spin saturated systems with N = Z . Furthermore, we study reactions with oxygen and carbonmore » ions, for which some experimental evidence for α clustering in precompound states exists. Method: We utilize the symmetry-free TDDFT approach with the Skyrme energy density functional UNEDF1 and compute the time-dependent NLFs to describe 16O + 16O, 40Ca + 16O, 40Ca + 40Ca , and 16,18O + 12C collisions at energies above the Coulomb barrier. Results: We show that NLFs reveal a variety of time-dependent modes involving cluster structures. For instance, the 16O + 16O collision results in a vibrational mode of a quasimolecular α - 12 C - 12 C- α state. For heavier ions, a variety of cluster configurations are predicted. For the collision of 16,18O + 12C, we showed that the precompound system has a tendency to form α clusters. This result supports the experimental findings that the presence of cluster structures in the projectile and target nuclei gives rise to strong entrance channel effects and enhanced α emission. Conclusion: The time-dependent nucleon localization measure is a very good indicator of cluster structures in complex precompound states formed in heavy-ion fusion reactions. Finally, the localization reveals the presence of collective vibrations involving cluster structures, which dominate the initial dynamics of the fusing system.« less

Cluster formation in precompound nuclei in the time-dependent framework

NASA Astrophysics Data System (ADS)

Schuetrumpf, B.; Nazarewicz, W.

2017-12-01

Background: Modern applications of nuclear time-dependent density functional theory (TDDFT) are often capable of providing quantitative description of heavy ion reactions. However, the structures of precompound (preequilibrium, prefission) states produced in heavy ion reactions are difficult to assess theoretically in TDDFT as the single-particle density alone is a weak indicator of shell structure and cluster states. Purpose: We employ the time-dependent nucleon localization function (NLF) to reveal the structure of precompound states in nuclear reactions involving light and medium-mass ions. We primarily focus on spin saturated systems with N =Z . Furthermore, we study reactions with oxygen and carbon ions, for which some experimental evidence for α clustering in precompound states exists. Method: We utilize the symmetry-free TDDFT approach with the Skyrme energy density functional UNEDF1 and compute the time-dependent NLFs to describe 16O + 16O,40Ca + 16O, 40Ca + 40Ca, and O,1816 + 12C collisions at energies above the Coulomb barrier. Results: We show that NLFs reveal a variety of time-dependent modes involving cluster structures. For instance, the 16O + 16O collision results in a vibrational mode of a quasimolecular α - 12C - 12C-α state. For heavier ions, a variety of cluster configurations are predicted. For the collision of O,1816 + 12C, we showed that the precompound system has a tendency to form α clusters. This result supports the experimental findings that the presence of cluster structures in the projectile and target nuclei gives rise to strong entrance channel effects and enhanced α emission. Conclusion: The time-dependent nucleon localization measure is a very good indicator of cluster structures in complex precompound states formed in heavy-ion fusion reactions. The localization reveals the presence of collective vibrations involving cluster structures, which dominate the initial dynamics of the fusing system.

To eat or not to eat: Effects of food availability on reward system activity during food picture viewing.

PubMed

Blechert, Jens; Klackl, Johannes; Miedl, Stephan F; Wilhelm, Frank H

2016-04-01

Neuroimaging studies have started to explore the role of food characteristics (e.g., calorie-content) and psychological factors (e.g., restrained eating, craving) for the human appetitive system, motivated by the significant health implications of food-choice, overeating and overweight/obesity. However, one key aspect of modern food environments, food availability, especially of high energy foods, has not been adequately modeled in experimental research. Food that is immediately available for consumption could elicit stronger reward system activity and associated cognitive control than food that is not currently available for consumption and this could vary as a function of energy density. To examine this question, 32 healthy participants (16 women) underwent functional magnetic resonance imaging while passively viewing available foods - i.e. foods that could be eaten during and after the experiment - and unavailable foods of either high or low-caloric density in a 2 × 2 design. Available compared to unavailable foods elicited higher palatability ratings as well as stronger neural activation in the orbitofrontal cortex (OFC), amygdala, and left caudate nucleus as well as in the anterior cingulate cortex (ACC) - and thus structures implicated in reward and appetitive motivation as well as cognitive control, respectively. Availability effects in the caudate were mainly attributable to the high calorie condition (availability × calorie density interaction). These neuroimaging results support the contention that foods are particularly rewarding when immediately available and particularly so when high in caloric density. Thus, our results are consistent with health promoting interventions utilizing a nudging approach, i.e. aiming at decreasing accessibility of high calorie and increasing accessibility of low calorie foods in daily life. Results also imply that controlling/manipulating food availability may be an important methodological aspect in neuroscientific eating research. Copyright © 2016 Elsevier Ltd. All rights reserved.

Unified equation of state for neutron stars on a microscopic basis

NASA Astrophysics Data System (ADS)

Sharma, B. K.; Centelles, M.; Viñas, X.; Baldo, M.; Burgio, G. F.

2015-12-01

We derive a new equation of state (EoS) for neutron stars (NS) from the outer crust to the core based on modern microscopic calculations using the Argonne v18 potential plus three-body forces computed with the Urbana model. To deal with the inhomogeneous structures of matter in the NS crust, we use a recent nuclear energy density functional that is directly based on the same microscopic calculations, and which is able to reproduce the ground-state properties of nuclei along the periodic table. The EoS of the outer crust requires the masses of neutron-rich nuclei, which are obtained through Hartree-Fock-Bogoliubov calculations with the new functional when they are unknown experimentally. To compute the inner crust, Thomas-Fermi calculations in Wigner-Seitz cells are performed with the same functional. Existence of nuclear pasta is predicted in a range of average baryon densities between ≃0.067 fm-3 and ≃0.0825 fm-3, where the transition to the core takes place. The NS core is computed from the new nuclear EoS assuming non-exotic constituents (core of npeμ matter). In each region of the star, we discuss the comparison of the new EoS with previous EoSs for the complete NS structure, widely used in astrophysical calculations. The new microscopically derived EoS fulfills at the same time a NS maximum mass of 2 M⊙ with a radius of 10 km, and a 1.5 M⊙ NS with a radius of 11.6 km.

Combining various space geodetic techniques for regional modeling of ionospheric electron density over Iran

NASA Astrophysics Data System (ADS)

Zare, Saeed; Alizadeh, M. Mahdi; Schuh, Harald

2017-04-01

Ionosphere is a layer of the upper atmosphere, between the thermosphere and the exosphere, distinguished because it is ionized by solar radiation. As an important part of human living environment, ionosphere affects our modern society in many ways. International broadcasters use this medium to reflect radio signals back toward the Earth. Ionosphere provides long range capabilities for commercial ship-to-shore communications, for trans-oceanic aircraft links, and for military communication and surveillance systems. Space geodetic techniques have turned into a capable tool for studying the ionosphere in the last decades. Up to now, two dimensional (2-D) models of vertical TEC (VTEC) have been widely developed and used by different communities; however, due to the fact that these models provide information about the integral of the whole electron content along the vertical or slant ray path, these maps are not useful when information about the ionosphere at different altitude is required. The aim of this study is to develop three dimensional (3-D) regional model of electron density by using combination of various space geodetic techniques. B-Spline basis functions are used for longitude and latitude variations of the electron density and Chapman profile function for altitude variations. The National Cartographic Center of Iran (NCC) has established a network of one hundred GPS stations: The Iranian Permanent GPS Network for Geodynamics (IPGN). The main task of the GPS stations is to collect and store raw GPS data and send it to Tehran processing center on a daily basis for final processing. The required data for our investigation are ground based measurements of permanent GPS stations over Iran and radio occultation data from Formosat-3/Cosmic for region of interest. We expect to increase accuracy and reliability of final model by integrating different observation techniques.

Combination of Wavefunction and Density Functional Approximations for Describing Electronic Correlation

NASA Astrophysics Data System (ADS)

Garza, Alejandro J.

Perhaps the most important approximations to the electronic structure problem in quantum chemistry are those based on coupled cluster and density functional theories. Coupled cluster theory has been called the ``gold standard'' of quantum chemistry due to the high accuracy that it achieves for weakly correlated systems. Kohn-Sham density functionals based on semilocal approximations are, without a doubt, the most widely used methods in chemistry and material science because of their high accuracy/cost ratio. The root of the success of coupled cluster and density functionals is their ability to efficiently describe the dynamic part of the electron correlation. However, both traditional coupled cluster and density functional approximations may fail catastrophically when substantial static correlation is present. This severely limits the applicability of these methods to a plethora of important chemical and physical problems such as, e.g., the description of bond breaking, transition states, transition metal-, lanthanide- and actinide-containing compounds, and superconductivity. In an attempt to tackle this problem, nonstandard (single-reference) coupled cluster-based techniques that aim to describe static correlation have been recently developed: pair coupled cluster doubles (pCCD) and singlet-paired coupled cluster doubles (CCD0). The ability to describe static correlation in pCCD and CCD0 comes, however, at the expense of important amounts of dynamic correlation so that the high accuracy of standard coupled cluster becomes unattainable. Thus, the reliable and efficient description of static and dynamic correlation in a simultaneous manner remains an open problem for quantum chemistry and many-body theory in general. In this thesis, different ways to combine pCCD and CCD0 with density functionals in order to describe static and dynamic correlation simultaneously (and efficiently) are explored. The combination of wavefunction and density functional methods has a long history in quantum chemistry (practical implementations have appeared in the literature since the 1970s). However, this kind of techniques have not achieved widespread use due to problems such as double counting of correlation and the symmetry dilemma--the fact that wavefunction methods respect the symmetries of Hamiltonian, while modern functionals are designed to work with broken symmetry densities. Here, particular mathematical features of pCCD and CCD0 are exploited to avoid these problems in an efficient manner. The two resulting families of approximations, denoted as pCCD+DFT and CCD0+DFT, are shown to be able to describe static and dynamic correlation in standard benchmark calculations. Furthermore, it is also shown that CCD0+DFT lends itself to combination with correlation from the direct random phase approximation (dRPA). Inclusion of dRPA in the long-range via the technique of range-separation allows for the description of dispersion correlation, the remaining part of the correlation. Thus, when combined with the dRPA, CCD0+DFT can account for all three-types of electron correlation that are necessary to accurately describe molecular systems. Lastly, applications of CCD0+DFT to actinide chemistry are considered in this work. The accuracy of CCD0+DFT for predicting equilibrium geometries and vibrational frequencies of actinide molecules and ions is assessed and compared to that of well-established quantum chemical methods. For this purpose, the f0 actinyl series (UO2 2+, NpO 23+, PuO24+, the isoelectronic NUN, and Thorium (ThO, ThO2+) and Nobelium (NoO, NoO2) oxides are studied. It is shown that the CCD0+DFT description of these species agrees with available experimental data and is comparable with the results given by the highest-level calculations that are possible for such heavy compounds while being, at least, an order of magnitude lower in computational cost.

Development of advanced polymer nanocomposite capacitors

NASA Astrophysics Data System (ADS)

Mendoza, Miguel

The current development of modern electronics has driven the need for new series of energy storage devices with higher energy density and faster charge/discharge rate. Batteries and capacitors are two of the most widely used energy storage devices. Compared with batteries, capacitors have higher power density and significant higher charge/discharge rate. Therefore, high energy density capacitors play a significant role in modern electronic devices, power applications, space flight technologies, hybrid electric vehicles, portable defibrillators, and pulse power applications. Dielectric film capacitors represent an exceptional alternative for developing high energy density capacitors due to their high dielectric constants, outstanding breakdown voltages, and flexibility. The implementation of high aspect ratio dielectric inclusions such as nanowires into polymer capacitors could lead to further enhancement of its energy density. Therefore, this research effort is focused on the development of a new series of dielectric capacitors composed of nanowire reinforced polymer matrix composites. This concept of nanocomposite capacitors combines the extraordinary physical and chemical properties of the one-dimension (1D) nanoceramics and high dielectric strength of polymer matrices, leading to a capacitor with improved dielectric properties and energy density. Lead-free sodium niobate (NaNbO3) and lead-containing lead magnesium niobate-lead titanate (0.65PMN-0.35PT) nanowires were synthesized following hydrothermal and sol-gel approaches, respectively. The as-prepared nanowires were mixed with a polyvinylidene fluoride (PVDF) matrix using solution-casting method for nanocomposites fabrication. The dielectric constants and breakdown voltages of the NaNbO3/PVDF and 0.65PMN-0.35PT/PVDF nanocomposites were measured under different frequency ranges and temperatures in order to determine their maximum energy (J/cm3) and specific (J/g) densities. The electrical properties of the synthesized nanoceramics were compared with commercially available barium titanate (BaTiO3) and lead zirconate titanate Pb(ZrxTi1-x)O3 powders embedded into a PVDF matrix. The resulting dielectric film capacitors represent an excellent alternative energy storage device for future high energy density applications.

Sex estimation standards for medieval and contemporary Croats

PubMed Central

Bašić, Željana; Kružić, Ivana; Jerković, Ivan; Anđelinović, Deny; Anđelinović, Šimun

2017-01-01

Aim To develop discriminant functions for sex estimation on medieval Croatian population and test their application on contemporary Croatian population. Methods From a total of 519 skeletons, we chose 84 adult excellently preserved skeletons free of antemortem and postmortem changes and took all standard measurements. Sex was estimated/determined using standard anthropological procedures and ancient DNA (amelogenin analysis) where pelvis was insufficiently preserved or where sex morphological indicators were not consistent. We explored which measurements showed sexual dimorphism and used them for developing univariate and multivariate discriminant functions for sex estimation. We included only those functions that reached accuracy rate ≥80%. We tested the applicability of developed functions on modern Croatian sample (n = 37). Results From 69 standard skeletal measurements used in this study, 56 of them showed statistically significant sexual dimorphism (74.7%). We developed five univariate discriminant functions with classification rate 80.6%-85.2% and seven multivariate discriminant functions with an accuracy rate of 81.8%-93.0%. When tested on the modern population functions showed classification rates 74.1%-100%, and ten of them reached aimed accuracy rate. Females showed higher classification rates in the medieval populations, whereas males were better classified in the modern populations. Conclusion Developed discriminant functions are sufficiently accurate for reliable sex estimation in both medieval Croatian population and modern Croatian samples and may be used in forensic settings. The methodological issues that emerged regarding the importance of considering external factors in development and application of discriminant functions for sex estimation should be further explored. PMID:28613039

From instinct to intellect: the challenge of maintaining healthy weight in the modern world.

PubMed

Peters, J C; Wyatt, H R; Donahoo, W T; Hill, J O

2002-05-01

The global obesity epidemic is being driven in large part by a mismatch between our environment and our metabolism. Human physiology developed to function within an environment where high levels of physical activity were needed in daily life and food was inconsistently available. For most of mankind's history, physical activity has 'pulled' appetite so that the primary challenge to the physiological system for body weight control was to obtain sufficient energy intake to prevent negative energy balance and body energy loss. The current environment is characterized by a situation whereby minimal physical activity is required for daily life and food is abundant, inexpensive, high in energy density and widely available. Within this environment, food intake 'pushes' the system, and the challenge to the control system becomes to increase physical activity sufficiently to prevent positive energy balance. There does not appear to be a strong drive to increase physical activity in response to excess energy intake and there appears to be only a weak adaptive increase in resting energy expenditure in response to excess energy intake. In the modern world, the prevailing environment constitutes a constant background pressure that promotes weight gain. We propose that the modern environment has taken body weight control from an instinctual (unconscious) process to one that requires substantial cognitive effort. In the current environment, people who are not devoting substantial conscious effort to managing body weight are probably gaining weight. It is unlikely that we would be able to build the political will to undo our modern lifestyle, to change the environment back to one in which body weight control again becomes instinctual. In order to combat the growing epidemic we should focus our efforts on providing the knowledge, cognitive skills and incentives for controlling body weight and at the same time begin creating a supportive environment to allow better management of body weight.

Refining Raindrop Paleobarometry: A Satus Report

NASA Astrophysics Data System (ADS)

Zimmerman, J. K.; Som, S. M.

2016-12-01

In the late Archaean eon, a sun that was approximately 20% dimmer than today's was still able to warm the Earth to the point where there was liquid water. This is known as the `Faint Young Sun' paradox. Explanations of this paradox include a denser atmosphere rich in nitrogen1 or higher greenhouse gas concentrations. Recent work has suggested that the partial pressure of nitrogen in the late Archean was less than modern values, up to a maximum of 0.5 bar 2.7 billion years ago2. In the current work, we have compiled several global datasets on modern raindrop size and rainfall rate. Together with existing scaling on how raindrop size affects the size of resultant craters3, we use the full distribution of fossilized raindrop craters found in the Ventersdorp Supergroup, South Africa to draw conclusions about the difference in terminal velocity through the Archaean atmosphere as compared to today, in addition to inferences on rainfall rate that formed the Ventersdorp imprints. The calculated value of the terminal velocity places bounds on the range of possible densities of the Archaean atmosphere during Ventersdorp deposition. 1 Goldblatt, C., et al. "Nitrogen-enhanced greenhouse warming on early Earth." Nature Geoscience 2 (2009): 891-896. 2 Som, S., et al. "Earth's air pressure 2.7 billion years ago constrained to less than half of modern levels." Nature Geoscience (2016). 3 Som, S., et al. "Air density 2.7 billion years ago limited to less than twice modern levels by fossil raindrop imprints." Nature 484.7394 (2012): 359-362.

A fast and objective multidimensional kernel density estimation method: fastKDE

DOE PAGES

O'Brien, Travis A.; Kashinath, Karthik; Cavanaugh, Nicholas R.; ...

2016-03-07

Numerous facets of scientific research implicitly or explicitly call for the estimation of probability densities. Histograms and kernel density estimates (KDEs) are two commonly used techniques for estimating such information, with the KDE generally providing a higher fidelity representation of the probability density function (PDF). Both methods require specification of either a bin width or a kernel bandwidth. While techniques exist for choosing the kernel bandwidth optimally and objectively, they are computationally intensive, since they require repeated calculation of the KDE. A solution for objectively and optimally choosing both the kernel shape and width has recently been developed by Bernacchiamore » and Pigolotti (2011). While this solution theoretically applies to multidimensional KDEs, it has not been clear how to practically do so. A method for practically extending the Bernacchia-Pigolotti KDE to multidimensions is introduced. This multidimensional extension is combined with a recently-developed computational improvement to their method that makes it computationally efficient: a 2D KDE on 10 5 samples only takes 1 s on a modern workstation. This fast and objective KDE method, called the fastKDE method, retains the excellent statistical convergence properties that have been demonstrated for univariate samples. The fastKDE method exhibits statistical accuracy that is comparable to state-of-the-science KDE methods publicly available in R, and it produces kernel density estimates several orders of magnitude faster. The fastKDE method does an excellent job of encoding covariance information for bivariate samples. This property allows for direct calculation of conditional PDFs with fastKDE. It is demonstrated how this capability might be leveraged for detecting non-trivial relationships between quantities in physical systems, such as transitional behavior.« less

The paradox of the modern mass media: probably the major source of social cohesion in liberal democracies, even though its content is often socially divisive.

PubMed

Charlton, Bruce G

2006-01-01

The modern mass media (MM) is often regarded a mixture between a trivial waste of time and resources, and a dangerously subversive system tending to promote social division and community breakdown. But these negative evaluations are difficult to square with the fact that those countries with the largest mass media include the most modernized and powerful nations. It seems more plausible that the MM is serving some useful - perhaps vital - function. I suggest that modern mass media function as the main source of social cohesion in liberal democracies. The paradox is that this cohesive function is sustained in a context of frequently divisive media content. This media function evolved because modern MM produce an excess of media communications in a context of consumer choice which generates competition for public attention both within- and between-media. Competition has led the media to become increasingly specialized at gaining and retaining public attention. Social cohesion is the consequence of the mass media continually drawing public attention to itself, and to the extremely large, internally complex and interconnected nature of the MM system. The means by which attention is attracted are almost arbitrary, encompassing both novelty and familiarity and evoking a wide range of emotions both positive and negative. Driven to seek competitive advantage, modern mass media produce a wide range of material to cater to a vast range of interests; thereby engaging a great variety of individuals and social groupings. The consequence is that media content is typically self-contradictory and includes content which is offensive and potentially divisive; since what grabs the interest of some may offend or repel others. For instance, young men must be socially engaged, since they are potentially the most violent social group, yet the interests of young men include material that the majority of the population would find excessively aggressive, disrespectful, subversive or sexual. If the mass media is effectively to perform its crucial function of enabling social cohesion among a diverse and differentiated population, then modern liberal democracies need a broad margin of toleration and a widespread psychological capacity to endure dissent and disagreement.

Transcriptomic Analysis Using Olive Varieties and Breeding Progenies Identifies Candidate Genes Involved in Plant Architecture.

PubMed

González-Plaza, Juan J; Ortiz-Martín, Inmaculada; Muñoz-Mérida, Antonio; García-López, Carmen; Sánchez-Sevilla, José F; Luque, Francisco; Trelles, Oswaldo; Bejarano, Eduardo R; De La Rosa, Raúl; Valpuesta, Victoriano; Beuzón, Carmen R

2016-01-01

Plant architecture is a critical trait in fruit crops that can significantly influence yield, pruning, planting density and harvesting. Little is known about how plant architecture is genetically determined in olive, were most of the existing varieties are traditional with an architecture poorly suited for modern growing and harvesting systems. In the present study, we have carried out microarray analysis of meristematic tissue to compare expression profiles of olive varieties displaying differences in architecture, as well as seedlings from their cross pooled on the basis of their sharing architecture-related phenotypes. The microarray used, previously developed by our group has already been applied to identify candidates genes involved in regulating juvenile to adult transition in the shoot apex of seedlings. Varieties with distinct architecture phenotypes and individuals from segregating progenies displaying opposite architecture features were used to link phenotype to expression. Here, we identify 2252 differentially expressed genes (DEGs) associated to differences in plant architecture. Microarray results were validated by quantitative RT-PCR carried out on genes with functional annotation likely related to plant architecture. Twelve of these genes were further analyzed in individual seedlings of the corresponding pool. We also examined Arabidopsis mutants in putative orthologs of these targeted candidate genes, finding altered architecture for most of them. This supports a functional conservation between species and potential biological relevance of the candidate genes identified. This study is the first to identify genes associated to plant architecture in olive, and the results obtained could be of great help in future programs aimed at selecting phenotypes adapted to modern cultivation practices in this species.

Relationships between self-diffusivity, packing fraction, and excess entropy in simple bulk and confined fluids.

PubMed

Mittal, Jeetain; Errington, Jeffrey R; Truskett, Thomas M

2007-08-30

Static measures such as density and entropy, which are intimately connected to structure, have featured prominently in modern thinking about the dynamics of the liquid state. Here, we explore the connections between self-diffusivity, density, and excess entropy for two of the most widely used model "simple" liquids, the equilibrium Lennard-Jones and square-well fluids, in both bulk and confined environments. We find that the self-diffusivity data of the Lennard-Jones fluid can be approximately collapsed onto a single curve (i) versus effective packing fraction and (ii) in appropriately reduced form versus excess entropy, as suggested by two well-known scaling laws. Similar data collapse does not occur for the square-well fluid, a fact that can be understood on the basis of the nontrivial effects that temperature has on its static structure. Nonetheless, we show that the implications of confinement for the self-diffusivity of both of these model fluids, over a broad range of equilibrium conditions, can be predicted on the basis of knowledge of the bulk fluid behavior and either the effective packing fraction or the excess entropy of the confined fluid. Excess entropy is perhaps the most preferable route due to its superior predictive ability and because it is a standard, unambiguous thermodynamic quantity that can be readily predicted via classical density functional theories of inhomogeneous fluids.

The Problems of Contemporary Education Socio-Cultural Dimension of Military Education in Modern Russia

ERIC Educational Resources Information Center

Abramov, Alexsandr P.; Chuikov, Oleg E.; Gavrikov, Fedor A.; Ludwig, Sergey D.

2017-01-01

The article reveals the essence of the sociocultural approach as a universal tool which allows considering the process of modernization of cadet education in modern Russia in the complex determining its conditions and factors. The basic mechanisms of functioning of cadet education system are the processes that form the equilibrium diad…

Computed Tomography Studies of Lung Mechanics

PubMed Central

Simon, Brett A.; Christensen, Gary E.; Low, Daniel A.; Reinhardt, Joseph M.

2005-01-01

The study of lung mechanics has progressed from global descriptions of lung pressure and volume relationships to the high-resolution, three-dimensional, quantitative measurement of dynamic regional mechanical properties and displacements. X-ray computed tomography (CT) imaging is ideally suited to the study of regional lung mechanics in intact subjects because of its high spatial and temporal resolution, correlation of functional data with anatomic detail, increasing volumetric data acquisition, and the unique relationship between CT density and lung air content. This review presents an overview of CT measurement principles and limitations for the study of regional mechanics, reviews some of the early work that set the stage for modern imaging approaches and impacted the understanding and management of patients with acute lung injury, and presents evolving novel approaches for the analysis and application of dynamic volumetric lung image data. PMID:16352757

Lineage plasticity and cell biology of fibrocartilage and hyaline cartilage: its significance in cartilage repair and replacement.

PubMed

Freemont, Anthony J; Hoyland, Judith

2006-01-01

Cartilage repair is a major goal of modern tissue engineering. To produce novel engineered implants requires a knowledge of the basic biology of the tissues that are to be replaced or reproduced. Hyaline articular cartilage and meniscal fibrocartilage are two tissues that have excited attention because of the frequency with which they are damaged. A basic strategy is to re-engineer these tissues ex vivo by stimulating stem cells to differentiate into the cells of the mature tissue capable of producing an intact functional matrix. In this brief review, the sources of cells for tissue engineering cartilage and the culture conditions that have promoted differentiation are discussed within the context of natural cartilage repair. In particular, the role of cell density, cytokines, load, matrices and oxygen tension are discussed.

Ground-state densities from the Rayleigh-Ritz variation principle and from density-functional theory.

PubMed

Kvaal, Simen; Helgaker, Trygve

2015-11-14

The relationship between the densities of ground-state wave functions (i.e., the minimizers of the Rayleigh-Ritz variation principle) and the ground-state densities in density-functional theory (i.e., the minimizers of the Hohenberg-Kohn variation principle) is studied within the framework of convex conjugation, in a generic setting covering molecular systems, solid-state systems, and more. Having introduced admissible density functionals as functionals that produce the exact ground-state energy for a given external potential by minimizing over densities in the Hohenberg-Kohn variation principle, necessary and sufficient conditions on such functionals are established to ensure that the Rayleigh-Ritz ground-state densities and the Hohenberg-Kohn ground-state densities are identical. We apply the results to molecular systems in the Born-Oppenheimer approximation. For any given potential v ∈ L(3/2)(ℝ(3)) + L(∞)(ℝ(3)), we establish a one-to-one correspondence between the mixed ground-state densities of the Rayleigh-Ritz variation principle and the mixed ground-state densities of the Hohenberg-Kohn variation principle when the Lieb density-matrix constrained-search universal density functional is taken as the admissible functional. A similar one-to-one correspondence is established between the pure ground-state densities of the Rayleigh-Ritz variation principle and the pure ground-state densities obtained using the Hohenberg-Kohn variation principle with the Levy-Lieb pure-state constrained-search functional. In other words, all physical ground-state densities (pure or mixed) are recovered with these functionals and no false densities (i.e., minimizing densities that are not physical) exist. The importance of topology (i.e., choice of Banach space of densities and potentials) is emphasized and illustrated. The relevance of these results for current-density-functional theory is examined.

Advanced Packaging Materials and Techniques for High Power TR Module: Standard Flight vs. Advanced Packaging

NASA Technical Reports Server (NTRS)

Hoffman, James Patrick; Del Castillo, Linda; Miller, Jennifer; Jenabi, Masud; Hunter, Donald; Birur, Gajanana

2011-01-01

The higher output power densities required of modern radar architectures, such as the proposed DESDynI [Deformation, Ecosystem Structure, and Dynamics of Ice] SAR [Synthetic Aperture Radar] Instrument (or DSI) require increasingly dense high power electronics. To enable these higher power densities, while maintaining or even improving hardware reliability, requires advances in integrating advanced thermal packaging technologies into radar transmit/receive (TR) modules. New materials and techniques have been studied and compared to standard technologies.

Novel and Lost Forests in the Upper Midwestern United States, from New Estimates of Settlement-Era Composition, Stem Density, and Biomass.

PubMed

Goring, Simon J; Mladenoff, David J; Cogbill, Charles V; Record, Sydne; Paciorek, Christopher J; Jackson, Stephen T; Dietze, Michael C; Dawson, Andria; Matthes, Jaclyn Hatala; McLachlan, Jason S; Williams, John W

2016-01-01

EuroAmerican land-use and its legacies have transformed forest structure and composition across the United States (US). More accurate reconstructions of historical states are critical to understanding the processes governing past, current, and future forest dynamics. Here we present new gridded (8x8km) reconstructions of pre-settlement (1800s) forest composition and structure from the upper Midwestern US (Minnesota, Wisconsin, and most of Michigan), using 19th Century Public Land Survey System (PLSS), with estimates of relative composition, above-ground biomass, stem density, and basal area for 28 tree types. This mapping is more robust than past efforts, using spatially varying correction factors to accommodate sampling design, azimuthal censoring, and biases in tree selection. We compare pre-settlement to modern forests using US Forest Service Forest Inventory and Analysis (FIA) data to show the prevalence of lost forests (pre-settlement forests with no current analog), and novel forests (modern forests with no past analogs). Differences between pre-settlement and modern forests are spatially structured owing to differences in land-use impacts and accompanying ecological responses. Modern forests are more homogeneous, and ecotonal gradients are more diffuse today than in the past. Novel forest assemblages represent 28% of all FIA cells, and 28% of pre-settlement forests no longer exist in a modern context. Lost forests include tamarack forests in northeastern Minnesota, hemlock and cedar dominated forests in north-central Wisconsin and along the Upper Peninsula of Michigan, and elm, oak, basswood and ironwood forests along the forest-prairie boundary in south central Minnesota and eastern Wisconsin. Novel FIA forest assemblages are distributed evenly across the region, but novelty shows a strong relationship to spatial distance from remnant forests in the upper Midwest, with novelty predicted at between 20 to 60km from remnants, depending on historical forest type. The spatial relationships between remnant and novel forests, shifts in ecotone structure and the loss of historic forest types point to significant challenges for land managers if landscape restoration is a priority. The spatial signals of novelty and ecological change also point to potential challenges in using modern spatial distributions of species and communities and their relationship to underlying geophysical and climatic attributes in understanding potential responses to changing climate. The signal of human settlement on modern forests is broad, spatially varying and acts to homogenize modern forests relative to their historic counterparts, with significant implications for future management.

Novel and Lost Forests in the Upper Midwestern United States, from New Estimates of Settlement-Era Composition, Stem Density, and Biomass

PubMed Central

Mladenoff, David J.; Cogbill, Charles V.; Record, Sydne; Paciorek, Christopher J.; Jackson, Stephen T.; Dietze, Michael C.; Dawson, Andria; Matthes, Jaclyn Hatala; McLachlan, Jason S.; Williams, John W.

2016-01-01

Background EuroAmerican land-use and its legacies have transformed forest structure and composition across the United States (US). More accurate reconstructions of historical states are critical to understanding the processes governing past, current, and future forest dynamics. Here we present new gridded (8x8km) reconstructions of pre-settlement (1800s) forest composition and structure from the upper Midwestern US (Minnesota, Wisconsin, and most of Michigan), using 19th Century Public Land Survey System (PLSS), with estimates of relative composition, above-ground biomass, stem density, and basal area for 28 tree types. This mapping is more robust than past efforts, using spatially varying correction factors to accommodate sampling design, azimuthal censoring, and biases in tree selection. Changes in Forest Structure We compare pre-settlement to modern forests using US Forest Service Forest Inventory and Analysis (FIA) data to show the prevalence of lost forests (pre-settlement forests with no current analog), and novel forests (modern forests with no past analogs). Differences between pre-settlement and modern forests are spatially structured owing to differences in land-use impacts and accompanying ecological responses. Modern forests are more homogeneous, and ecotonal gradients are more diffuse today than in the past. Novel forest assemblages represent 28% of all FIA cells, and 28% of pre-settlement forests no longer exist in a modern context. Lost forests include tamarack forests in northeastern Minnesota, hemlock and cedar dominated forests in north-central Wisconsin and along the Upper Peninsula of Michigan, and elm, oak, basswood and ironwood forests along the forest-prairie boundary in south central Minnesota and eastern Wisconsin. Novel FIA forest assemblages are distributed evenly across the region, but novelty shows a strong relationship to spatial distance from remnant forests in the upper Midwest, with novelty predicted at between 20 to 60km from remnants, depending on historical forest type. The spatial relationships between remnant and novel forests, shifts in ecotone structure and the loss of historic forest types point to significant challenges for land managers if landscape restoration is a priority. The spatial signals of novelty and ecological change also point to potential challenges in using modern spatial distributions of species and communities and their relationship to underlying geophysical and climatic attributes in understanding potential responses to changing climate. The signal of human settlement on modern forests is broad, spatially varying and acts to homogenize modern forests relative to their historic counterparts, with significant implications for future management. PMID:27935944

Infectious Disease Stigmas: Maladaptive in Modern Society

PubMed Central

Smith, Rachel A.; Hughes, David

2014-01-01

At multiple times in human history people have asked if there are good stigmas. Is there some useful function stigmas serve in the context of our evolutionary history; is stigma adaptive? This essay discusses stigmas as a group-selection strategy and the human context in which stigmas likely appeared. The next section explores how human patterns have changed in modern society and the consequences for infectious disease (ID) stigmas in the modern age. The concluding section suggests that while social-living species may be particularly apt to create and communicate ID stigmas and enact ID-related stigmatization, such stigma-related processes no longer function to protect human communities. Stigmas do not increase the ability of modern societies to survive infectious diseases, but in fact may be important drivers of problematic disease dynamics and act as catalysts for failures in protecting public health. PMID:25477728

Integration of magnetic bearings in the design of advanced gas turbine engines

NASA Technical Reports Server (NTRS)

Storace, Albert F.; Sood, Devendra K.; Lyons, James P.; Preston, Mark A.

1994-01-01

Active magnetic bearings provide revolutionary advantages for gas turbine engine rotor support. These advantages include tremendously improved vibration and stability characteristics, reduced power loss, improved reliability, fault-tolerance, and greatly extended bearing service life. The marriage of these advantages with innovative structural network design and advanced materials utilization will permit major increases in thrust to weight performance and structural efficiency for future gas turbine engines. However, obtaining the maximum payoff requires two key ingredients. The first key ingredient is the use of modern magnetic bearing technologies such as innovative digital control techniques, high-density power electronics, high-density magnetic actuators, fault-tolerant system architecture, and electronic (sensorless) position estimation. This paper describes these technologies. The second key ingredient is to go beyond the simple replacement of rolling element bearings with magnetic bearings by incorporating magnetic bearings as an integral part of the overall engine design. This is analogous to the proper approach to designing with composites, whereby the designer tailors the geometry and load carrying function of the structural system or component for the composite instead of simply substituting composites in a design originally intended for metal material. This paper describes methodologies for the design integration of magnetic bearings in gas turbine engines.

Importance of Nutrients and Nutrient Metabolism on Human Health

PubMed Central

Chen, Yiheng; Michalak, Marek; Agellon, Luis B.

2018-01-01

Nutrition transition, which includes a change from consumption of traditional to modern diets that feature high-energy density and low nutrient diversity, is associated with acquired metabolic syndromes. The human diet is comprised of diverse components which include both nutrients, supplying the raw materials that drive multiple metabolic processes in every cell of the body, and non-nutrients. These components and their metabolites can also regulate gene expression and cellular function via a variety of mechanisms. Some of these components are beneficial while others have toxic effects. Studies have found that persistent disturbance of nutrient metabolism and/or energy homeostasis, caused by either nutrient deficiency or excess, induces cellular stress leading to metabolic dysregulation and tissue damage, and eventually to development of acquired metabolic syndromes. It is now evident that metabolism is influenced by extrinsic factors (e.g., food, xenobiotics, environment), intrinsic factors (e.g., sex, age, gene variations) as well as host/microbiota interaction, that together modify the risk for developing various acquired metabolic diseases. It is also becoming apparent that intake of diets with low-energy density but high in nutrient diversity may be the key to promoting and maintaining optimal health.

Ocimum gratissmum aqueous extract reduces plasma lipid in hypercholesterol-fed hamsters

PubMed Central

Chao, Pei-Yu; Lin, James A.; Ting, Wei-Jen; Lee, Hsueh-Hui; Hsieh, Kuanghui; Chiu, Yung-Wei; Lai, Te-Jen; Hwang, Jin-Ming; Liu, Je-rYuh; Huang, Chih-Yang

2016-01-01

Objectives: Hyperlipidemia is a significant risk factor in the development of atherosclerosis and related diseases which are major health problem in many developed and developing countries that can lead to fatality due to the changes in lifestyle and dietary habits in this modern age. Methods: In the present study, the Ocimum gratissimum aqueous extract (OGE) was tested for the lowering effect on the serum lipid level of male hamsters on a high-fat (12%) and high-cholesterol (0.2%) diet (HFCD). Results: The results showed that the levels of serum high-density-lipoprotein-cholesterol (HDL-C) low-density-lipoprotein-cholesterol (LDL-C), total cholesterol (TC), and triglycerols (TG) were increased in the HFCD group (113±11, 259±87, 629±175 and 625±262, respectively), as compared to the control normal diet group (51±8, 19±5, 77±16 and 101±44, respectively). When co-treated with various doses (10 and 20 mg/kg) of the OGE or rosuvastatin, the rats exhibited the restoration of normal serum LDL-C, TC, and TG levels. Conclusion: Therefore, we suggest that the Ocimum gratissimum aqueous extract may have the potential function of lowering serum lipid in rats. PMID:27877073

Investigation of High Pressure, Multi-Hole Diesel Fuel Injection Using High Speed Imaging

NASA Astrophysics Data System (ADS)

Morris, Steven; Eagle, Ethan; Wooldridge, Margaret

2012-10-01

Research to experimentally capture and understand transient fuel spray behavior of modern fuel injection systems remains underdeveloped. To this end, a high-pressure diesel common-rail fuel injector was instrumented in a spherical, constant volume combustion chamber to image the early time history of injection of diesel fuel. The research-geometry fuel injector has four holes aligned on a radial plane of the nozzle with hole sizes of 90, 110, 130 and 150 μm in diameter. Fuel was injected into a non-reacting environment with ambient densities of 17.4, 24.0, and 31.8 kg/m3 at fuel rail pressures of 1000, 1500, and 2000 bar. High speed images of fuel injection were taken using backlighting at 100,000 frames per second (100 kfps) and an image processing algorithm. The experimental results are compared with a one-dimensional fuel-spray model that was historically developed and applied to fuel sprays from single-hole fuel injectors. Fuel spray penetration distance was evaluated as a function of time for the different injector hole diameters, fuel injection pressures and ambient densities. The results show the differences in model predictions and experimental data at early times in the spray development.

Vacancy-mediated dehydrogenation of sodium alanate

PubMed Central

Gunaydin, Hakan; Houk, Kendall N.; Ozoliņš, Vidvuds

2008-01-01

Clarification of the mechanisms of hydrogen release and uptake in transition-metal-doped sodium alanate, NaAlH4, a prototypical high-density complex hydride, has fundamental importance for the development of improved hydrogen-storage materials. In this and most other modern hydrogen-storage materials, H2 release and uptake are accompanied by long-range diffusion of metal species. Using first-principles density-functional theory calculations, we have determined that the activation energy for Al mass transport via AlH3 vacancies is Q = 85 kJ/mol·H2, which is in excellent agreement with experimentally measured activation energies in Ti-catalyzed NaAlH4. The activation energy for an alternate decomposition mechanism via NaH vacancies is found to be significantly higher: Q = 112 kJ/mol·H2. Our results suggest that bulk diffusion of Al species is the rate-limiting step in the dehydrogenation of Ti-doped samples of NaAlH4 and that the much higher activation energies measured for uncatalyzed samples are controlled by other processes, such as breaking up of AlH4− complexes, formation/dissociation of H2 molecules, and/or nucleation of the product phases. PMID:18299582

Modern Functions of a Textbook on Social Sciences and Humanities as an Informational Management Tool of University Education

ERIC Educational Resources Information Center

Nikonova, Elina I.; Sharonov, Ivan A.; Sorokoumova, Svetlana N.; Suvorova, Olga V.; Sorokoumova, Elena A.

2016-01-01

The relevance of the study is conditioned by the changes in the content of socio-humanitarian education, aimed at the acquisition of knowledge, the development of tolerance, civic and moral education. The purpose of the paper is to identify the modern functions of a textbook on social sciences and humanities as an informational management tool of…

[Pathophysiology of prolonged hypokinesia].

PubMed

Kovalenko, E A

1976-01-01

Hypokinesia is an important problem in modern medicine. In the pathogenetic effect of prolonged hypokinesia the main etiological factor is diminished motor activity; of major importance are disorders in the energy and plastic metabolism which affect the muscle system; the contributing factors are cardiovascular deconditioning and orthostatic intolerance. This is attributed to a decreased oxygen supply and eliminated hydrostatic influences during a prolonged recumbency. Blood redistribution in the vascular bed is related to the Gauer-Henry reflex and subsequent changes in the fluid-electrolyte balance. Decreased load on the bone system induces changes in the protein-phosphate-calcium metabolism, diminished bone density and increased calcium content in the blood and urine. Changes in the calcium metabolism are systemic. The activity of the higher nervous system and reflex functions is lowered. Changes in the function of the autonomic nervous system which include a noticeable decline of its adaptive-trophic role as a result of the decrease of afferent and efferent impulsation are of great importance. Changes in the hormonal function involve a peculiar stress-reaction which develops at an early stage of hypokinesia as a response to an unusual situation. Prolonged hypokinesia may result in a disturbed function of the pituitary-adrenal system. It is assumed that prolonged hypokinesia may induce a specific disease of hypokinesia during which man cannot lead a normal mode of life and work.

Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory.

PubMed

Grofe, Adam; Chen, Xin; Liu, Wenjian; Gao, Jiali

2017-10-05

Kohn-Sham density functional theory has been tremendously successful in chemistry and physics. Yet, it is unable to describe the energy degeneracy of spin-multiplet components with any approximate functional. This work features two contributions. (1) We present a multistate density functional theory (MSDFT) to represent spin-multiplet components and to determine multiplet energies. MSDFT is a hybrid approach, taking advantage of both wave function theory and density functional theory. Thus, the wave functions, electron densities and energy density-functionals for ground and excited states and for different components are treated on the same footing. The method is illustrated on valence excitations of atoms and molecules. (2) Importantly, a key result is that for cases in which the high-spin components can be determined separately by Kohn-Sham density functional theory, the transition density functional in MSDFT (which describes electronic coupling) can be defined rigorously. The numerical results may be explored to design and optimize transition density functionals for configuration coupling in multiconfigurational DFT.

Performance comparison of plastic shopping bags in modern and traditional retail

NASA Astrophysics Data System (ADS)

Radini, F. A.; Wulandari, R.; Nasiri, S. J. A.; Winarto, D. A.

2017-07-01

Followed by implementation of paid plastic bag policy in Indonesia’s modern and traditional retail, community question related to plastic shopping bag performance arise. But, there is limited information about it. Therefore, the assessment of the performance to compare between plastic shopping bags in modern retail and traditional retail should be interesting. The observation performance of plastic shopping bag were weight holding capacity, tear resistant and elongation. This performance were tested using Universal Testing Machine. Physical and physico-chemical properties also identified to determine factor affecting the performance of plastic shopping bag. The physical properties were analysed using visual and thickness gauge to see the colour and measure the thickness. The analysis of physico-chemical properties were carried out using DSC (Differential Scanning Calorimetry), TGA (Thermal Gravimetry Analysis), Furnace and FTIR (Fourier Transform Infra Red Spectroscopy) to identify the materials, also its melting and decomposition temperature. The result showed that the performance difference between modern retail plastic bag with traditional retail plastic bag appears only in the performance of elongation. The elongation of modern retail plastic bag is 121 - 413%, while traditional has 170 - 609%. According to physico-chemical test result, modern retail and traditional retail plastic bag contain polyethylene as main material and has melting temperature in the range of High Density Polyethylene (HDPE) melting temperature. However, modern retail plastic bag has 18.31 - 33.87% of inorganic filler percentage, whereas the traditional retail plastic bag has 0.35 - 9.85%. This inorganic filler percentage probably a contributing factor in the elongation performance difference between modern retail plastic bag with traditional retail plastic bag.

Twentieth-century decline of large-diameter trees in Yosemite National Park, California, USA

USGS Publications Warehouse

Lutz, J.A.; van Wagtendonk, J.W.; Franklin, J.F.

2009-01-01

Studies of forest change in western North America often focus on increased densities of small-diameter trees rather than on changes in the large tree component. Large trees generally have lower rates of mortality than small trees and are more resilient to climate change, but these assumptions have rarely been examined in long-term studies. We combined data from 655 historical (1932-1936) and 210 modern (1988-1999) vegetation plots to examine changes in density of large-diameter trees in Yosemite National Park (3027 km2). We tested the assumption of stability for large-diameter trees, as both individual species and communities of large-diameter trees. Between the 1930s and 1990s, large-diameter tree density in Yosemite declined 24%. Although the decrease was apparent in all forest types, declines were greatest in subalpine and upper montane forests (57.0% of park area), and least in lower montane forests (15.3% of park area). Large-diameter tree densities of 11 species declined while only 3 species increased. Four general patterns emerged: (1) Pinus albicaulis, Quercus chrysolepis, and Quercus kelloggii had increases in density of large-diameter trees occur throughout their ranges; (2) Pinus jeffreyi, Pinus lambertiana, and Pinus ponderosa, had disproportionately larger decreases in large-diameter tree densities in lower-elevation portions of their ranges; (3) Abies concolor and Pinus contorta, had approximately uniform decreases in large-diameter trees throughout their elevational ranges; and (4) Abies magnifica, Calocedrus decurrens, Juniperus occidentalis, Pinus monticola, Pseudotsuga menziesii, and Tsuga mertensiana displayed little or no change in large-diameter tree densities. In Pinus ponderosa-Calocedrus decurrens forests, modern large-diameter tree densities were equivalent whether or not plots had burned since 1936. However, in unburned plots, the large-diameter trees were predominantly A. concolor, C. decurrens, and Q. chrysolepis, whereas P. ponderosa dominated the large-diameter component of burned plots. Densities of large-diameter P. ponderosa were 8.1 trees ha-1 in plots that had experienced fire, but only 0.5 trees ha-1 in plots that remained unburned. ?? 2009 Elsevier B.V. All rights reserved.

Geometrically Necessary Dislocation Density Evolution in Interstitial Free Steel at Small Plastic Strains

NASA Astrophysics Data System (ADS)

Kundu, Amrita; Field, David P.

2018-06-01

Measurement of geometrically necessary dislocation (GND) density using electron backscatter diffraction (EBSD) has become rather common place in modern metallurgical research. The utility of this measure as an indicator of the expected flow behavior of the material is not obvious. Incorporation of total dislocation density into the Taylor equation relating flow stress to dislocation density is generally accepted, but this does not automatically extend to a similar relationship for the GND density. This is discussed in the present work using classical equations for isotropic metal plasticity in a rather straight-forward theoretical framework. This investigation examines the development of GND structure in a commercially produced interstitial free steel subject to tensile deformation. Quantification of GND density was carried out using conventional EBSD at various strain levels on the surface of a standard dog-bone-shaped tensile specimen. There is linear increase of the average GND density with imposed macroscopic strain. This is in agreement with the established framework.

Developing a bubble number-density paleoclimatic indicator for glacier ice

USGS Publications Warehouse

Spencer, M.K.; Alley, R.B.; Fitzpatrick, J.J.

2006-01-01

Past accumulation rate can be estimated from the measured number-density of bubbles in an ice core and the reconstructed paleotemperature, using a new technique. Density increase and grain growth in polar firn are both controlled by temperature and accumulation rate, and the integrated effects are recorded in the number-density of bubbles as the firn changes to ice. An empirical model of these processes, optimized to fit published data on recently formed bubbles, reconstructs accumulation rates using recent temperatures with an uncertainty of 41% (P < 0.05). For modern sites considered here, no statistically significant trend exists between mean annual temperature and the ratio of bubble number-density to grain number-density at the time of pore close-off; optimum modeled accumulation-rate estimates require an eventual ???2.02 ?? 0.08 (P < 0.05) bubbles per close-off grain. Bubble number-density in the GRIP (Greenland) ice core is qualitatively consistent with independent estimates for a combined temperature decrease and accumulation-rate increase there during the last 5 kyr.

Low-doses of cisplatin injure hippocampal synapses: a mechanism for 'chemo' brain?

PubMed

Andres, Adrienne L; Gong, Xing; Di, Kaijun; Bota, Daniela A

2014-05-01

Chemotherapy-related cognitive deficits are a major neurological problem, but the underlying mechanisms are unclear. The death of neural stem/precursor cell (NSC) by cisplatin has been reported as a potential cause, but this requires high doses of chemotherapeutic agents. Cisplatin is frequently used in modern oncology, and it achieves high concentrations in the patient's brain. Here we report that exposure to low concentrations of cisplatin (0.1μM) causes the loss of dendritic spines and synapses within 30min. Longer exposures injured dendritic branches and reduced dendritic complexity. At this low concentration, cisplatin did not affect NSC viability nor provoke apoptosis. However, higher cisplatin levels (1μM) led to the rapid loss of synapses and dendritic disintegration, and neuronal-but not NSC-apoptosis. In-vivo treatment with cisplatin at clinically relevant doses also caused a reduction of dendritic branches and decreased spine density in CA1 and CA3 hippocampal neurons. An acute increase in cell death was measured in the CA1 and CA3 neurons, as well as in the NSC population located in the subgranular zone of the dentate gyrus in the cisplatin treated animals. The density of dendritic spines is related to the degree of neuronal connectivity and function, and pathological changes in spine number or structure have significant consequences for brain function. Therefore, this synapse and dendritic damage might contribute to the cognitive impairment observed after cisplatin treatment. Copyright © 2014 Elsevier Inc. All rights reserved.

Density functional theory: Foundations reviewed

NASA Astrophysics Data System (ADS)

Kryachko, Eugene S.; Ludeña, Eduardo V.

2014-11-01

Guided by the above motto (quotation), we review a broad range of issues lying at the foundations of Density Functional Theory, DFT, a theory which is currently omnipresent in our everyday computational study of atoms and molecules, solids and nano-materials, and which lies at the heart of modern many-body computational technologies. The key goal is to demonstrate that there are definitely the ways to improve DFT. We start by considering DFT in the larger context provided by reduced density matrix theory (RDMT) and natural orbital functional theory (NOFT), and examine the implications that N-representability conditions on the second-order reduced density matrix (2-RDM) have not only on RDMT and NOFT but, also, by extension, on the functionals of DFT. This examination is timely in view of the fact that necessary and sufficient N-representability conditions on the 2-RDM have recently been attained. In the second place, we review some problems appearing in the original formulation of the first Hohenberg-Kohn theorem which is still a subject of some controversy. In this vein we recall Lieb's comment on this proof and the extension to this proof given by Pino et al. (2009), and in this context examine the conditions that must be met in order that the one-to-one correspondence between ground-state densities and external potentials remains valid for finite subspaces (namely, the subspaces where all Kohn-Sham solutions are obtained in practical applications). We also consider the issue of whether the Kohn-Sham equations can be derived from basic principles or whether they are postulated. We examine this problem in relation to ab initio DFT. The possibility of postulating arbitrary Kohn-Sham-type equations, where the effective potential is by definition some arbitrary mixture of local and non-local terms, is discussed. We also deal with the issue of whether there exists a universal functional, or whether one should advocate instead the construction of problem-geared functionals. These problems are discussed by making reference to ab initio DFT as well as to the local-scaling-transformation version of DFT, LS-DFT. In addition, we examine the question of the accuracy of approximate exchange-correlation functionals in the light of their non-observance of the variational principle. Why do approximate functionals yield reasonable (and accurate) descriptions of many molecular and condensed matter properties? Are the conditions imposed on exchange and correlation functionals sufficiently adequate to produce accurate semi-empirical functionals? In this respect, we consider the question of whether the results reflect a true approach to chemical accuracy or are just the outcome of a virtuoso-like performance which cannot be systematically improved. We discuss the issue of the accuracy of the contemporary DFT results by contrasting them to those obtained by the alternative RDMT and NOFT. We discuss the possibility of improving DFT functionals by applying in a systematic way the N-representability conditions on the 2-RDM. In this respect, we emphasize the possibility of constructing 2-matrices in the context of the local scaling transformation version of DFT to which the N-representability condition of RDM theory may be applied. We end up our revision of HKS-DFT by considering some of the problems related to spin symmetry and discuss some current issues dealing with a proper treatment of open-shell systems. We are particularly concerned, as in the rest of this paper, mostly with foundational issues arising in the construction of functionals. We dedicate the whole Section 4 to the local-scaling transformation version of density functional theory, LS-DFT. The reason is that in this theory some of the fundamental problems that appear in HKS-DFT, have been solved. For example, in LS-DFT the functionals are, in principle, designed to fulfill v- and N-representability conditions from the outset. This is possible because LS-DFT is based on density transformation (local-scaling of coordinates proceeds through density transformation) and so, because these functionals are constructed from prototype N-particle wavefunctions, the ensuing density functionals already have built-in N-representability conditions. This theory is presented in great detail with the purpose of illustrating an alternative way to HKS-DFT which could be used to improve the construction of HKS-DFT functionals. Let us clearly indicate, however, that although appealing from a theoretical point of view, the actual application of LS-DFT to large systems has not taken place mostly because of technical difficulties. Thus, our aim in introducing this theory is to foster a better understanding of its foundations with the hope that it may promote a cross-hybridization with the already existing approaches. Also, to complete our previous discussion on symmetry, in particular, spin-symmetry, we discuss this issue from the perspective of LS-DFT. Finally, in Section 6, we discuss dispersion molecular forces emphasizing their relevance to DFT approaches.

The Functions of Onomatopoeia in Modern English and Arabic Poetry: A Study in Selected Poems by Lawrence and al-Sayyab

ERIC Educational Resources Information Center

Al-Zubbaidi, Haitham K.

2014-01-01

Onomatopoeia has always been a functional poetic device which enjoys a high sound significance in the poetry of many languages. In modern English and Arabic poetry alike, it proves to be vital and useful at different levels: musical, thematic and at the level of meaning. Still, the cultural difference looms large over the ways it is employed by…

Medical subject heading (MeSH) annotations illuminate maize genetics and evolution

USDA-ARS?s Scientific Manuscript database

In the modern era, high-density marker panels and/or whole-genome sequencing,coupled with advanced phenotyping pipelines and sophisticated statistical methods, have dramatically increased our ability to generate lists of candidate genes or regions that are putatively associated with phenotypes or pr...

Enhancement of DFT-calculations at petascale: Nuclear Magnetic Resonance, Hybrid Density Functional Theory and Car-Parrinello calculations

NASA Astrophysics Data System (ADS)

Varini, Nicola; Ceresoli, Davide; Martin-Samos, Layla; Girotto, Ivan; Cavazzoni, Carlo

2013-08-01

One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems where periodicity and symmetry play a crucial role in reducing the computational workload. With growing compute power capability and the development of improved DFT methods, the range of potential applications is now including other scientific areas such as Chemistry and Biology. However, cross disciplinary combinations of traditional Solid-State Physics, Chemistry and Biology drastically improve the system complexity while reducing the degree of periodicity and symmetry. Large simulation cells containing of hundreds or even thousands of atoms are needed to model these kind of physical systems. The treatment of those systems still remains a computational challenge even with modern supercomputers. In this paper we describe our work to improve the scalability of Quantum ESPRESSO (Giannozzi et al., 2009 [3]) for treating very large cells and huge numbers of electrons. To this end we have introduced an extra level of parallelism, over electronic bands, in three kernels for solving computationally expensive problems: the Sternheimer equation solver (Nuclear Magnetic Resonance, package QE-GIPAW), the Fock operator builder (electronic ground-state, package PWscf) and most of the Car-Parrinello routines (Car-Parrinello dynamics, package CP). Final benchmarks show our success in computing the Nuclear Magnetic Response (NMR) chemical shift of a large biological assembly, the electronic structure of defected amorphous silica with hybrid exchange-correlation functionals and the equilibrium atomic structure of height Porphyrins anchored to a Carbon Nanotube, on many thousands of CPU cores.

Multiconfiguration Pair-Density Functional Theory.

PubMed

Li Manni, Giovanni; Carlson, Rebecca K; Luo, Sijie; Ma, Dongxia; Olsen, Jeppe; Truhlar, Donald G; Gagliardi, Laura

2014-09-09

We present a new theoretical framework, called Multiconfiguration Pair-Density Functional Theory (MC-PDFT), which combines multiconfigurational wave functions with a generalization of density functional theory (DFT). A multiconfigurational self-consistent-field (MCSCF) wave function with correct spin and space symmetry is used to compute the total electronic density, its gradient, the on-top pair density, and the kinetic and Coulomb contributions to the total electronic energy. We then use a functional of the total density, its gradient, and the on-top pair density to calculate the remaining part of the energy, which we call the on-top-density-functional energy in contrast to the exchange-correlation energy of Kohn-Sham DFT. Because the on-top pair density is an element of the two-particle density matrix, this goes beyond the Hohenberg-Kohn theorem that refers only to the one-particle density. To illustrate the theory, we obtain first approximations to the required new type of density functionals by translating conventional density functionals of the spin densities using a simple prescription, and we perform post-SCF density functional calculations using the total density, density gradient, and on-top pair density from the MCSCF calculations. Double counting of dynamic correlation or exchange does not occur because the MCSCF energy is not used. The theory is illustrated by applications to the bond energies and potential energy curves of H2, N2, F2, CaO, Cr2, and NiCl and the electronic excitation energies of Be, C, N, N(+), O, O(+), Sc(+), Mn, Co, Mo, Ru, N2, HCHO, C4H6, c-C5H6, and pyrazine. The method presented has a computational cost and scaling similar to MCSCF, but a quantitative accuracy, even with the present first approximations to the new types of density functionals, that is comparable to much more expensive multireference perturbation theory methods.

Born-Oppenheimer Interatomic Forces from Simple, Local Kinetic Energy Density Functionals

NASA Astrophysics Data System (ADS)

Karasiev, V. V.; Trickey, S. B.; Harris, Frank E.

2006-10-01

Rapid calculation of Born-Oppenheimer (B-O) forces is essential for driving the so-called quantum region of a multi-scale molecular dynamics simulation. The success of density functional theory (DFT) with modern exchange-correlation approximations makes DFT an appealing choice for this role. But conventional Kohn-Sham DFT, even with various linear-scaling implementations, really is not fast enough to meet the challenge of complicated chemo-mechanical phenomena (e.g. stress-induced cracking in the presence of a solvent). Moreover, those schemes involve approximations that are difficult to check practically or to validate formally. A popular alternative, Car-Parrinello dynamics, does not guarantee motion on the B-O surface. Another approach, orbital-free DFT, is appealing but has proven difficult to implement because of the challenge of constructing reliable orbital-free (OF) approximations to the kinetic energy (KE) functional. To be maximally useful for multi-scale simulations, an OF-KE functional must be local (i.e. one-point). This requirement eliminates the two-point functionals designed to have proper linear-response behavior in the weakly inhomogeneous limit. In the face of these difficulties, we demonstrate that there is a way forward. By requiring only that the approximate functional deliver high-quality forces, by exploiting the “conjointness” hypothesis of Lee, Lee, and Parr, by enforcing a basic positivity constraint, and by parameterizing to a carefully selected, small set of molecules we are able to generate a KE functional that does a good job of describing various H q Si m O n clusters as well as CO (providing encouraging evidence of transferability). In addition to that positive result, we discuss several major negative results. First is definitive proof that the conjointness hypothesis is not correct, but nevertheless is useful. The second is the failure of a considerable variety of published KE functionals of the generalized gradient approximation type. Those functionals yield no minimum on the energy surface and give completely incorrect forces. In all cases, the problem can be traced to incorrect behavior of the functionals near the nuclei. Third, the seemingly obvious strategy of direct numerical fitting of OF-KE functional parameters to reproduce the energy surface of selected molecules is unsuccessful. The functionals that result are completely untransferable.

Reformulation of Density Functional Theory for N-Representable Densities and the Resolution of the v-Representability Problem

DOE PAGES

Gonis, A.; Zhang, X. G.; Stocks, G. M.; ...

2015-10-23

Density functional theory for the case of general, N-representable densities is reformulated in terms of density functional derivatives of expectation values of operators evaluated with wave functions leading to a density, making no reference to the concept of potential. The developments provide a complete solution of the v-representability problem by establishing a mathematical procedure that determines whether a density is v-representable and in the case of an affirmative answer determines the potential (within an additive constant) as a derivative with respect to the density of a constrained search functional. It also establishes the existence of an energy functional of themore » density that, for v-representable densities, assumes its minimum value at the density describing the ground state of an interacting many-particle system. The theorems of Hohenberg and Kohn emerge as special cases of the formalism.« less

Anti-Ferroelectric Ceramics for High Energy Density Capacitors.

PubMed

Chauhan, Aditya; Patel, Satyanarayan; Vaish, Rahul; Bowen, Chris R

2015-11-25

With an ever increasing dependence on electrical energy for powering modern equipment and electronics, research is focused on the development of efficient methods for the generation, storage and distribution of electrical power. In this regard, the development of suitable dielectric based solid-state capacitors will play a key role in revolutionizing modern day electronic and electrical devices. Among the popular dielectric materials, anti-ferroelectrics (AFE) display evidence of being a strong contender for future ceramic capacitors. AFE materials possess low dielectric loss, low coercive field, low remnant polarization, high energy density, high material efficiency, and fast discharge rates; all of these characteristics makes AFE materials a lucrative research direction. However, despite the evident advantages, there have only been limited attempts to develop this area. This article attempts to provide a focus to this area by presenting a timely review on the topic, on the relevant scientific advancements that have been made with respect to utilization and development of anti-ferroelectric materials for electric energy storage applications. The article begins with a general introduction discussing the need for high energy density capacitors, the present solutions being used to address this problem, and a brief discussion of various advantages of anti-ferroelectric materials for high energy storage applications. This is followed by a general description of anti-ferroelectricity and important anti-ferroelectric materials. The remainder of the paper is divided into two subsections, the first of which presents various physical routes for enhancing the energy storage density while the latter section describes chemical routes for enhanced storage density. This is followed by conclusions and future prospects and challenges which need to be addressed in this particular field.

Anti-Ferroelectric Ceramics for High Energy Density Capacitors

PubMed Central

Chauhan, Aditya; Patel, Satyanarayan; Vaish, Rahul; Bowen, Chris R.

2015-01-01

With an ever increasing dependence on electrical energy for powering modern equipment and electronics, research is focused on the development of efficient methods for the generation, storage and distribution of electrical power. In this regard, the development of suitable dielectric based solid-state capacitors will play a key role in revolutionizing modern day electronic and electrical devices. Among the popular dielectric materials, anti-ferroelectrics (AFE) display evidence of being a strong contender for future ceramic capacitors. AFE materials possess low dielectric loss, low coercive field, low remnant polarization, high energy density, high material efficiency, and fast discharge rates; all of these characteristics makes AFE materials a lucrative research direction. However, despite the evident advantages, there have only been limited attempts to develop this area. This article attempts to provide a focus to this area by presenting a timely review on the topic, on the relevant scientific advancements that have been made with respect to utilization and development of anti-ferroelectric materials for electric energy storage applications. The article begins with a general introduction discussing the need for high energy density capacitors, the present solutions being used to address this problem, and a brief discussion of various advantages of anti-ferroelectric materials for high energy storage applications. This is followed by a general description of anti-ferroelectricity and important anti-ferroelectric materials. The remainder of the paper is divided into two subsections, the first of which presents various physical routes for enhancing the energy storage density while the latter section describes chemical routes for enhanced storage density. This is followed by conclusions and future prospects and challenges which need to be addressed in this particular field. PMID:28793694

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

DOE PAGES

Tao, Jianmin; Ye, Lin -Hui; Duan, Yuhua

2017-11-20

The primary goal of Kohn–Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao–Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE), Tao–Perdew–Staroverov–Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree–Fock density yields the exchange and correlation energies in good agreement with the Optimizedmore » Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Lastly, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.« less

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

NASA Astrophysics Data System (ADS)

Tao, Jianmin; Ye, Lin-Hui; Duan, Yuhua

2017-12-01

The primary goal of Kohn-Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao-Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew-Burke-Ernzerhof (PBE), Tao-Perdew-Staroverov-Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree-Fock density yields the exchange and correlation energies in good agreement with the Optimized Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Finally, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

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

Tao, Jianmin; Ye, Lin -Hui; Duan, Yuhua

The primary goal of Kohn–Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao–Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE), Tao–Perdew–Staroverov–Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree–Fock density yields the exchange and correlation energies in good agreement with the Optimizedmore » Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Lastly, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.« less

[Significance of bone mineral density and modern cementing technique for in vitro cement penetration in total shoulder arthroplasty].

PubMed

Pape, G; Raiss, P; Kleinschmidt, K; Schuld, C; Mohr, G; Loew, M; Rickert, M

2010-12-01

Loosening of the glenoid component is one of the major causes of failure in total shoulder arthroplasty. Possible risk factors for loosening of cemented components include an eccentric loading, poor bone quality, inadequate cementing technique and insufficient cement penetration. The application of a modern cementing technique has become an established procedure in total hip arthroplasty. The goal of modern cementing techniques in general is to improve the cement-penetration into the cancellous bone. Modern cementing techniques include the cement vacuum-mixing technique, retrograde filling of the cement under pressurisation and the use of a pulsatile lavage system. The main purpose of this study was to analyse cement penetration into the glenoid bone by using modern cement techniques and to investigate the relationship between the bone mineral density (BMD) and the cement penetration. Furthermore we measured the temperature at the glenoid surface before and after jet-lavage of different patients during total shoulder arthroplasty. It is known that the surrounding temperature of the bone has an effect on the polymerisation of the cement. Data from this experiment provide the temperature setting for the in-vitro study. The glenoid surface temperature was measured in 10 patients with a hand-held non-contact temperature measurement device. The bone mineral density was measured by DEXA. Eight paired cadaver scapulae were allocated (n = 16). Each pair comprised two scapulae from one donor (matched-pair design). Two different glenoid components were used, one with pegs and the other with a keel. The glenoids for the in-vitro study were prepared with the bone compaction technique by the same surgeon in all cases. Pulsatile lavage was used to clean the glenoid of blood and bone fragments. Low viscosity bone cement was applied retrogradely into the glenoid by using a syringe. A constant pressure was applied with a modified force sensor impactor. Micro-computed tomography scans were applied to analyse the cement penetration into the cancellous bone. The mean temperature during the in-vivo arthroplasty of the glenoid was 29.4 °C (27.2-31 °C) before and 26.2 °C (25-27.5 °C) after jet-lavage. The overall peak BMD was 0.59 (range 0.33-0.99) g/cm (2). Mean cement penetration was 107.9 (range 67.6-142.3) mm (2) in the peg group and 128.3 (range 102.6-170.8) mm (2) in the keel group. The thickness of the cement layer varied from 0 to 2.1 mm in the pegged group and from 0 to 2.4 mm in the keeled group. A strong negative correlation between BMD and mean cement penetration was found for the peg group (r (2) = -0.834; p < 0.01) and for the keel group (r (2) = -0.727; p < 0.041). Micro-CT shows an inhomogenous dispersion of the cement into the cancellous bone. Data from the in-vivo temperature measurement indicate that the temperature at the glenohumeral surface under operation differs from the body core temperature and should be considered in further in-vitro studies with human specimens. Bone mineral density is negatively correlated to cement penetration in the glenoid. The application of a modern cementing technique in the glenoid provides sufficient cementing penetration although there is an inhomogenous dispersion of the cement. The findings of this study should be considered in further discussions about cementing technique and cement penetration into the cancellous bone of the glenoid. © Georg Thieme Verlag KG Stuttgart · New York.

Horizontal gene acquisitions, mobile element proliferation, and genome decay in the host-restricted plant pathogen erwinia tracheiphila

USDA-ARS?s Scientific Manuscript database

Modern industrial agriculture depends on high-density cultivation of genetically similar crop plants, creating favorable conditions for the emergence of novel pathogens with increased fitness in managed compared with ecologically intact settings. Here, we present the genome sequence of six strains o...

Modern Adaptive Analytics Approach to Lowering Seismic Network Detection Thresholds

NASA Astrophysics Data System (ADS)

Johnson, C. E.

2017-12-01

Modern seismic networks present a number of challenges, but perhaps most notably are those related to 1) extreme variation in station density, 2) temporal variation in station availability, and 3) the need to achieve detectability for much smaller events of strategic importance. The first of these has been reasonably addressed in the development of modern seismic associators, such as GLASS 3.0 by the USGS/NEIC, though some work still remains to be done in this area. However, the latter two challenges demand special attention. Station availability is impacted by weather, equipment failure or the adding or removing of stations, and while thresholds have been pushed to increasingly smaller magnitudes, new algorithms are needed to achieve even lower thresholds. Station availability can be addressed by a modern, adaptive architecture that maintains specified performance envelopes using adaptive analytics coupled with complexity theory. Finally, detection thresholds can be lowered using a novel approach that tightly couples waveform analytics with the event detection and association processes based on a principled repicking algorithm that uses particle realignment for enhanced phase discrimination.

The shaping of modern human immune systems by multiregional admixture with archaic humans.

PubMed

Abi-Rached, Laurent; Jobin, Matthew J; Kulkarni, Subhash; McWhinnie, Alasdair; Dalva, Klara; Gragert, Loren; Babrzadeh, Farbod; Gharizadeh, Baback; Luo, Ma; Plummer, Francis A; Kimani, Joshua; Carrington, Mary; Middleton, Derek; Rajalingam, Raja; Beksac, Meral; Marsh, Steven G E; Maiers, Martin; Guethlein, Lisbeth A; Tavoularis, Sofia; Little, Ann-Margaret; Green, Richard E; Norman, Paul J; Parham, Peter

2011-10-07

Whole genome comparisons identified introgression from archaic to modern humans. Our analysis of highly polymorphic human leukocyte antigen (HLA) class I, vital immune system components subject to strong balancing selection, shows how modern humans acquired the HLA-B*73 allele in west Asia through admixture with archaic humans called Denisovans, a likely sister group to the Neandertals. Virtual genotyping of Denisovan and Neandertal genomes identified archaic HLA haplotypes carrying functionally distinctive alleles that have introgressed into modern Eurasian and Oceanian populations. These alleles, of which several encode unique or strong ligands for natural killer cell receptors, now represent more than half the HLA alleles of modern Eurasians and also appear to have been later introduced into Africans. Thus, adaptive introgression of archaic alleles has significantly shaped modern human immune systems.

The Shaping of Modern Human Immune Systems by Multiregional Admixture with Archaic Humans

PubMed Central

Abi-Rached, Laurent; Jobin, Matthew J; Kulkarni, Subhash; McWhinnie, Alasdair; Dalva, Klara; Gragert, Loren; Babrzadeh, Farbod; Gharizadeh, Baback; Luo, Ma; Plummer, Francis A; Kimani, Joshua; Carrington, Mary; Middleton, Derek; Rajalingam, Raja; Beksac, Meral; Marsh, Steven GE; Maiers, Martin; Guethlein, Lisbeth A; Tavoularis, Sofia; Little, Ann-Margaret; Green, Richard E; Norman, Paul J; Parham, Peter

2013-01-01

Whole genome comparisons identified introgression from archaic to modern humans. Our analysis of highly polymorphic HLA class I, vital immune system components subject to strong balancing selection, shows how modern humans acquired the HLA-B*73 allele in west Asia through admixture with archaic humans called Denisovans, a likely sister group to the Neandertals. Virtual genotyping of Denisovan and Neandertal genomes identified archaic HLA haplotypes carrying functionally distinctive alleles that have introgressed into modern Eurasian and Oceanian populations. These alleles, of which several encode unique or strong ligands for natural killer cell receptors, now represent more than half the HLA alleles of modern Eurasians and also appear to have been later introduced into Africans. Thus, adaptive introgression of archaic alleles has significantly shaped modern human immune systems. PMID:21868630

Effect of ammonia and methane adsorption on the electronic structure of undoped and Fe-doped 2D silica: a first-principles calculation

NASA Astrophysics Data System (ADS)

Chibisov, A. N.; Chibisova, M. A.

2018-05-01

Two-dimensional silicon oxide (2D SiO2) is a unique surface phase with interesting optical, structural and electronic properties. In this study, important novel results on the effect of Fe on the structural and electronic properties of 2D SiO2 during adsorption of CH4 and NH3 molecules are presented. Density functional theory calculations are used to investigate the interaction of CH4 and NH3 molecules with silica. The electronic structure and molecules adsorption energy are studied in detail for undoped and Fe-doped surfaces. The results show that adsorption of CH4 and NH3 molecules on the surface decreases the spin polarization of Fe/SiO2. The results are relevant to understanding the adsorption physics of 2D SiO2 for practical usage in modern nanoelectronic sensors for nanotechnology and optoelectronics.

Sampling-free Bayesian inversion with adaptive hierarchical tensor representations

NASA Astrophysics Data System (ADS)

Eigel, Martin; Marschall, Manuel; Schneider, Reinhold

2018-03-01

A sampling-free approach to Bayesian inversion with an explicit polynomial representation of the parameter densities is developed, based on an affine-parametric representation of a linear forward model. This becomes feasible due to the complete treatment in function spaces, which requires an efficient model reduction technique for numerical computations. The advocated perspective yields the crucial benefit that error bounds can be derived for all occuring approximations, leading to provable convergence subject to the discretization parameters. Moreover, it enables a fully adaptive a posteriori control with automatic problem-dependent adjustments of the employed discretizations. The method is discussed in the context of modern hierarchical tensor representations, which are used for the evaluation of a random PDE (the forward model) and the subsequent high-dimensional quadrature of the log-likelihood, alleviating the ‘curse of dimensionality’. Numerical experiments demonstrate the performance and confirm the theoretical results.

High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials

DOE PAGES

Petousis, Ioannis; Mrdjenovich, David; Ballouz, Eric; ...

2017-01-31

Dielectrics are an important class of materials that are ubiquitous in modern electronic applications. Even though their properties are important for the performance of devices, the number of compounds with known dielectric constant is on the order of a few hundred. Here, we use Density Functional Perturbation Theory as a way to screen for the dielectric constant and refractive index of materials in a fast and computationally efficient way. Our results constitute the largest dielectric tensors database to date, containing 1,056 compounds. Details regarding the computational methodology and technical validation are presented along with the format of our publicly availablemore » data. In addition, we integrate our dataset with the Materials Project allowing users easy access to material properties. Finally, we explain how our dataset and calculation methodology can be used in the search for novel dielectric compounds.« less

Galaxy clustering with photometric surveys using PDF redshift information

DOE PAGES

Asorey, J.; Carrasco Kind, M.; Sevilla-Noarbe, I.; ...

2016-03-28

Here, photometric surveys produce large-area maps of the galaxy distribution, but with less accurate redshift information than is obtained from spectroscopic methods. Modern photometric redshift (photo-z) algorithms use galaxy magnitudes, or colors, that are obtained through multi-band imaging to produce a probability density function (PDF) for each galaxy in the map. We used simulated data to study the effect of using different photo-z estimators to assign galaxies to redshift bins in order to compare their effects on angular clustering and galaxy bias measurements. We found that if we use the entire PDF, rather than a single-point (mean or mode) estimate, the deviations are less biased, especially when using narrow redshift bins. When the redshift bin widths aremore » $$\\Delta z=0.1$$, the use of the entire PDF reduces the typical measurement bias from 5%, when using single point estimates, to 3%.« less

High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials

PubMed Central

Petousis, Ioannis; Mrdjenovich, David; Ballouz, Eric; Liu, Miao; Winston, Donald; Chen, Wei; Graf, Tanja; Schladt, Thomas D.; Persson, Kristin A.; Prinz, Fritz B.

2017-01-01

Dielectrics are an important class of materials that are ubiquitous in modern electronic applications. Even though their properties are important for the performance of devices, the number of compounds with known dielectric constant is on the order of a few hundred. Here, we use Density Functional Perturbation Theory as a way to screen for the dielectric constant and refractive index of materials in a fast and computationally efficient way. Our results constitute the largest dielectric tensors database to date, containing 1,056 compounds. Details regarding the computational methodology and technical validation are presented along with the format of our publicly available data. In addition, we integrate our dataset with the Materials Project allowing users easy access to material properties. Finally, we explain how our dataset and calculation methodology can be used in the search for novel dielectric compounds. PMID:28140408

Uncertainty Management for Diagnostics and Prognostics of Batteries using Bayesian Techniques

NASA Technical Reports Server (NTRS)

Saha, Bhaskar; Goebel, kai

2007-01-01

Uncertainty management has always been the key hurdle faced by diagnostics and prognostics algorithms. A Bayesian treatment of this problem provides an elegant and theoretically sound approach to the modern Condition- Based Maintenance (CBM)/Prognostic Health Management (PHM) paradigm. The application of the Bayesian techniques to regression and classification in the form of Relevance Vector Machine (RVM), and to state estimation as in Particle Filters (PF), provides a powerful tool to integrate the diagnosis and prognosis of battery health. The RVM, which is a Bayesian treatment of the Support Vector Machine (SVM), is used for model identification, while the PF framework uses the learnt model, statistical estimates of noise and anticipated operational conditions to provide estimates of remaining useful life (RUL) in the form of a probability density function (PDF). This type of prognostics generates a significant value addition to the management of any operation involving electrical systems.

High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials.

PubMed

Petousis, Ioannis; Mrdjenovich, David; Ballouz, Eric; Liu, Miao; Winston, Donald; Chen, Wei; Graf, Tanja; Schladt, Thomas D; Persson, Kristin A; Prinz, Fritz B

2017-01-31

Dielectrics are an important class of materials that are ubiquitous in modern electronic applications. Even though their properties are important for the performance of devices, the number of compounds with known dielectric constant is on the order of a few hundred. Here, we use Density Functional Perturbation Theory as a way to screen for the dielectric constant and refractive index of materials in a fast and computationally efficient way. Our results constitute the largest dielectric tensors database to date, containing 1,056 compounds. Details regarding the computational methodology and technical validation are presented along with the format of our publicly available data. In addition, we integrate our dataset with the Materials Project allowing users easy access to material properties. Finally, we explain how our dataset and calculation methodology can be used in the search for novel dielectric compounds.

Mechanisms of Pyroelectricity in Three- and Two-Dimensional Materials

NASA Astrophysics Data System (ADS)

Liu, Jian; Pantelides, Sokrates T.

2018-05-01

Pyroelectricity is a very promising phenomenon in three- and two-dimensional materials, but first-principles calculations have not so far been used to elucidate the underlying mechanisms. Here we report density-functional theory (DFT) calculations based on the Born-Szigeti theory of pyroelectricity, by combining fundamental thermodynamics and the modern theory of polarization. We find satisfactory agreement with experimental data in the case of bulk benchmark materials, showing that the so-called electron-phonon renormalization, whose contribution has been traditionally viewed as negligible, is important. We predict out-of-plane pyroelectricity in the recently synthesized Janus MoSSe monolayer and in-plane pyroelectricity in the group-IV monochalcogenide GeS monolayer. It is notable that the so-called secondary pyroelectricity is found to be dominant in GeS monolayer. The present work opens a theoretical route to study the pyroelectric effect using DFT and provides a valuable tool in the search for new candidates for pyroelectric applications.

Food Antioxidants: Chemical Insights at the Molecular Level.

PubMed

Galano, Annia; Mazzone, Gloria; Alvarez-Diduk, Ruslán; Marino, Tiziana; Alvarez-Idaboy, J Raúl; Russo, Nino

2016-01-01

In this review, we briefly summarize the reliability of the density functional theory (DFT)-based methods to accurately predict the main antioxidant properties and the reaction mechanisms involved in the free radical-scavenging reactions of chemical compounds present in food. The analyzed properties are the bond dissociation energies, in particular those involving OH bonds, electron transfer enthalpies, adiabatic ionization potentials, and proton affinities. The reaction mechanisms are hydrogen-atom transfer, proton-coupled electron transfer, radical adduct formation, single electron transfer, sequential electron proton transfer, proton-loss electron transfer, and proton-loss hydrogen-atom transfer. Furthermore, the chelating ability of these compounds and its role in decreasing or inhibiting the oxidative stress induced by Fe(III) and Cu(II) are considered. Comparisons between theoretical and experimental data confirm that modern theoretical tools are not only able to explain controversial experimental facts but also to predict chemical behavior.

A Jurassic stem pleurodire sheds light on the functional origin of neck retraction in turtles

PubMed Central

Anquetin, Jérémy; Tong, Haiyan; Claude, Julien

2017-01-01

Modern turtles are composed of two monophyletic groups, notably diagnosed by divergent neck retraction mechanisms. Pleurodires (side-necked turtles) bend their neck sideways and protect their head under the anterior margin of the carapace. Cryptodires (hidden-necked turtles) withdraw their neck and head in the vertical plane between the shoulder girdles. These two mechanisms of neck retraction appeared independently in the two lineages and are usually assumed to have evolved for protective reasons. Here we describe the neck of Platychelys oberndorferi, a Late Jurassic early stem pleurodire, and find remarkable convergent morphological and functional similarities with modern cryptodires. Partial vertical neck retraction in this taxon is interpreted to have enabled fast forward projection of the head during underwater prey capture and offers a likely explanation to the functional origin of neck retraction in modern cryptodires. Complete head withdrawal for protection may therefore have resulted from an exaptation in that group. PMID:28206991

Self-Interaction Error in Density Functional Theory: An Appraisal.

PubMed

Bao, Junwei Lucas; Gagliardi, Laura; Truhlar, Donald G

2018-05-03

Self-interaction error (SIE) is considered to be one of the major sources of error in most approximate exchange-correlation functionals for Kohn-Sham density-functional theory (KS-DFT), and it is large with all local exchange-correlation functionals and with some hybrid functionals. In this work, we consider systems conventionally considered to be dominated by SIE. For these systems, we demonstrate that by using multiconfiguration pair-density functional theory (MC-PDFT), the error of a translated local density-functional approximation is significantly reduced (by a factor of 3) when using an MCSCF density and on-top density, as compared to using KS-DFT with the parent functional; the error in MC-PDFT with local on-top functionals is even lower than the error in some popular KS-DFT hybrid functionals. Density-functional theory, either in MC-PDFT form with local on-top functionals or in KS-DFT form with some functionals having 50% or more nonlocal exchange, has smaller errors for SIE-prone systems than does CASSCF, which has no SIE.

Robust, Rework-able Thermal Electronic Packaging: Applications in High Power TR Modules for Space

NASA Technical Reports Server (NTRS)

Hoffman, James Patrick; Del Castillo, Linda; Hunter, Don; Miller, Jennifer

2012-01-01

The higher output power densities required of modern radar architectures, such as the proposed DESDynI [Deformation, Ecosystem Structure, and Dynamics of Ice] SAR [Synthetic Aperture Radar] Instrument (or DSI) require increasingly dense high power electronics. To enable these higher power densities, while maintaining or even improving hardware reliability, requires improvements in integrating advanced thermal packaging technologies into radar transmit/receive (TR) modules. New materials and techniques have been studied and are now being implemented side-by-side with more standard technology typically used in flight hardware.

Transcriptomic Analysis Using Olive Varieties and Breeding Progenies Identifies Candidate Genes Involved in Plant Architecture

PubMed Central

González-Plaza, Juan J.; Ortiz-Martín, Inmaculada; Muñoz-Mérida, Antonio; García-López, Carmen; Sánchez-Sevilla, José F.; Luque, Francisco; Trelles, Oswaldo; Bejarano, Eduardo R.; De La Rosa, Raúl; Valpuesta, Victoriano; Beuzón, Carmen R.

2016-01-01

Plant architecture is a critical trait in fruit crops that can significantly influence yield, pruning, planting density and harvesting. Little is known about how plant architecture is genetically determined in olive, were most of the existing varieties are traditional with an architecture poorly suited for modern growing and harvesting systems. In the present study, we have carried out microarray analysis of meristematic tissue to compare expression profiles of olive varieties displaying differences in architecture, as well as seedlings from their cross pooled on the basis of their sharing architecture-related phenotypes. The microarray used, previously developed by our group has already been applied to identify candidates genes involved in regulating juvenile to adult transition in the shoot apex of seedlings. Varieties with distinct architecture phenotypes and individuals from segregating progenies displaying opposite architecture features were used to link phenotype to expression. Here, we identify 2252 differentially expressed genes (DEGs) associated to differences in plant architecture. Microarray results were validated by quantitative RT-PCR carried out on genes with functional annotation likely related to plant architecture. Twelve of these genes were further analyzed in individual seedlings of the corresponding pool. We also examined Arabidopsis mutants in putative orthologs of these targeted candidate genes, finding altered architecture for most of them. This supports a functional conservation between species and potential biological relevance of the candidate genes identified. This study is the first to identify genes associated to plant architecture in olive, and the results obtained could be of great help in future programs aimed at selecting phenotypes adapted to modern cultivation practices in this species. PMID:26973682

Emergy Expenditure Among Municipal Wastewater Treatment Systems Across US

EPA Science Inventory

The urbanization of the modern community creates large population centers that generate concentrated wastewater. A large expenditure on wastewater treatment has to be invested to make a modern city function without human and environmental health problems. Society relies on syste...

Car and Parrinello meet Green and Kubo: simulating atomic heat transport from equilibrium ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

Baroni, Stefano

Modern simulation methods based on electronic-structure theory have long been deemed unfit to compute heat transport coefficients within the Green-Kubo formalism. This is so because the quantum-mechanical energy density from which the heat flux is derived is inherently ill defined, thus allegedly hampering the use of the Green-Kubo formula. While this objection would actually apply to classical systems as well, I will demonstrate that the thermal conductivity is indeed independent of the specific microscopic expression for the energy density and current from which it is derived. This fact results from a kind of gauge invariance stemming from energy conservation and extensivity, which I will illustrate numerically for a classical Lennard-Jones fluid. I will then introduce an expression for the adiabatic energy flux, derived within density-functional theory, that allows simulating atomic heat transport using equilibrium ab initio molecular dynamics. The resulting methodology is demonstrated by comparing results from ab-initio and classical molecular-dynamics simulations of a model liquid-Argon system, for which accurate inter-atomic potentials are derived by the force-matching method, and applied to compute the thermal conductivity of heavy water at ambient conditions. The problem of evaluating transport coefficients along with their accuracy from relatively short trajectories is finally addressed and discussed with a few representative examples. Partially funded by the European Union through the MaX Centre of Excellence (Grant No. 676598).

Determining individual variation in growth and its implication for life-history and population processes using the empirical Bayes method.

PubMed

Vincenzi, Simone; Mangel, Marc; Crivelli, Alain J; Munch, Stephan; Skaug, Hans J

2014-09-01

The differences in demographic and life-history processes between organisms living in the same population have important consequences for ecological and evolutionary dynamics. Modern statistical and computational methods allow the investigation of individual and shared (among homogeneous groups) determinants of the observed variation in growth. We use an Empirical Bayes approach to estimate individual and shared variation in somatic growth using a von Bertalanffy growth model with random effects. To illustrate the power and generality of the method, we consider two populations of marble trout Salmo marmoratus living in Slovenian streams, where individually tagged fish have been sampled for more than 15 years. We use year-of-birth cohort, population density during the first year of life, and individual random effects as potential predictors of the von Bertalanffy growth function's parameters k (rate of growth) and L∞ (asymptotic size). Our results showed that size ranks were largely maintained throughout marble trout lifetime in both populations. According to the Akaike Information Criterion (AIC), the best models showed different growth patterns for year-of-birth cohorts as well as the existence of substantial individual variation in growth trajectories after accounting for the cohort effect. For both populations, models including density during the first year of life showed that growth tended to decrease with increasing population density early in life. Model validation showed that predictions of individual growth trajectories using the random-effects model were more accurate than predictions based on mean size-at-age of fish.

The language of modern medicine: it's all Greek to me.

PubMed

Lewis, Kristopher N

2004-01-01

The Greek language has shaped and formed the lexicon of modern medicine. Although medical terminology may seem complex and difficult to master, the clarity and functionality of this language owe a great debt to the tongue of the classical Greeks.

Global Simulation of Electromagnetic Ion Cyclotron Waves

NASA Technical Reports Server (NTRS)

Khazanov, George V.; Gallagher, D. L.; Kozyra, J. U.

2007-01-01

It is very well known that the effects of electromagnetic ion cyclotron (EMIC) waves on ring current (RC) ion and radiation belt (RB) electron dynamics strongly depend on such particle/wave characteristics as the phase-space distribution function, frequency, wave-normal angle, wave energy, and the form of wave spectral energy density. The consequence is that accurate modeling of EMIC waves and RC particles requires robust inclusion of the interdependent dynamics of wave growth/damping, wave propagation, and particles. Such a self-consistent model is being progressively developed by Khazanov et al. This model is based on a system of coupled kinetic equations for the RC and EMIC wave power spectral density along with the ray tracing equations. We will discuss the recent progress in understanding EMIC waves formation mechanisms in the inner magnetosphere. This problem remains unsettled in spite of many years of experimental and theoretical studies. Modern satellite observations by CRRES, Polar and Cluster still do not reveal the whole picture experimentally since they do not stay long enough in the generation region to give a full account of all the spatio-temporal structure of EMIC waves. The complete self-consistent theory taking into account all factors significant for EMIC waves generation remains to be developed. Several mechanisms are discussed with respect to formation of EMIC waves, among them are nonlinear modification of the ionospheric reflection by precipitating energetic protons, modulation of ion-cyclotron instability by long-period (Pc3/4) pulsations, reflection of waves from layers of heavy-ion gyroresonances, and nonlinearities of wave generation process. We show that each of these mechanisms have their attractive features and explains certain part experimental data but any of them, if taken alone, meets some difficulties when compared to observations. We conclude that development of a refined nonlinear theory and further correlated analysis of modern satellite and ground-based data is needed to solve this very intriguing problem.

Global Simulation of Electromagnetic Ion Cyclotron Waves

NASA Technical Reports Server (NTRS)

Khazanov, G. V.; Gamayunov, K.; Gallagher, D. L.; Kozyra, J. U.

2007-01-01

It is well known that the effects of electromagnetic ion cyclotron (EMIC) waves on ring current (RC) ion and radiation belt (RB) electron dynamics strongly depend on such particle/wave characteristics as the phase-space distribution function, frequency, wave-normal angle, wave energy, and the form of wave spectral energy density. The consequence is that accurate modeling of EMIC waves and RC particles requires robust inclusion of the interdependent dynamics of wave growth/damping, wave propagation, and particles. Such a self-consistent model is being progressively developed by Khazanov et al. [2002 - 2007]. This model is based on a system of coupled kinetic equations for the RC and EMIC wave power spectral density along with the ray tracing equations. We will discuss the recent progress in understanding EMIC waves formation mechanisms in the inner magnetosphere. This problem remains unsettled in spite of many years of experimental and theoretical studies. Modern satellite observations by CRRES, Polar and Cluster still do not reveal the whole picture experimentally since they do not stay long enough in the generation region to give a full account of all the spatio-temporal structure of EMIC waves. The complete self-consistent theory taking into account all factors significant for EMIC waves generation remains to be developed. Several mechanisms are discussed with respect to formation of EMIC waves, among them are nonlinear modification of the ionospheric reflection by precipitating energetic protons, modulation of ion-cyclotron instability by long-period (Pc3/4) pulsations, reflection of waves from layers of heavy-ion gyroresonances, and nonlinearities of wave generation process. We show that each of these mechanisms have their attractive features and explains certain part experimental data but any of them, if taken alone, meets some difficulties when compared to observations. We conclude that development of a refined nonlinear theory and further correlated analysis of modern satellite and ground-based data is needed to solve this very intriguing problem.

White spotting variant mouse as an experimental model for ovarian aging and menopausal biology.

PubMed

Smith, Elizabeth R; Yeasky, Toni; Wei, Jain Qin; Miki, Roberto A; Cai, Kathy Q; Smedberg, Jennifer L; Yang, Wan-Lin; Xu, Xiang-Xi

2012-05-01

Menopause is a unique phenomenon in modern women, as most mammalian species possess a reproductive period comparable with their life span. Menopause is caused by the depletion of germ cell-containing ovarian follicles and in laboratory studies is usually modeled in animals in which the ovarian function is removed through ovariectomy or chemical poisoning of the germ cells. Our objective was to explore and characterize the white spotting variant (Wv) mice that have reduced ovarian germ cell abundance, a result of a point mutation in the c-kit gene that decreases kinase activity, as a genetic model for use in menopause studies. Physiological and morphological features associated with menopause were determined in female Wv/Wv mice compared with age-matched wildtype controls. Immunohistochemistry was used to evaluate the presence and number of follicles in paraffin-embedded ovaries. Bone density and body composition were evaluated using the PIXImus x-ray densitometer, and lipids, calcium, and hormone levels were determined in serum using antigen-specific enzyme immunoassays. Heart and body weight were measured, and cardiac function was evaluated using transthoracic echocardiography. The ovaries of the Wv/Wv females have a greatly reduced number of normal germ cells at birth compared with wildtype mice. The remaining follicles are depleted by around 2 months, and the ovaries develop benign epithelial lesions that resemble morphological changes that occur during ovarian aging, whereas a normal mouse ovary has numerous follicles at all stages of development and retains some follicles even in advanced age. Wv mice have elevated plasma gonadotropins and reduced estrogen and progesterone levels, a significant reduction in bone mass density, and elevated serum cholesterol and lipoprotein levels. Moreover, the Wv female mice have enlarged hearts and reduced cardiac function. The reduction of c-kit activity in Wv mice leads to a substantially diminished follicular endowment in newborn mice and premature depletion of follicles in young mice, although mutant females have a normal life span after cessation of ovarian function. The Wv female mice exhibit consistent physiological changes that resemble common features of postmenopausal women. These alterations include follicle depletion, morphological aging of the ovary, altered serum levels of cholesterol, gonadotropins and steroid hormones, decreased bone density, and reduced cardiac function. These changes were not observed in male mice, either age-matched male Wv/Wv or wildtype mice, and are improbably caused by global loss of c-kit function. The Wv mouse may be a genetic, intact-ovary model that mimics closely the phenotypes of human menopause to be used for further studies to understand the mechanisms of menopausal biology.

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

O'Brien, Travis A.; Kashinath, Karthik; Cavanaugh, Nicholas R.

Numerous facets of scientific research implicitly or explicitly call for the estimation of probability densities. Histograms and kernel density estimates (KDEs) are two commonly used techniques for estimating such information, with the KDE generally providing a higher fidelity representation of the probability density function (PDF). Both methods require specification of either a bin width or a kernel bandwidth. While techniques exist for choosing the kernel bandwidth optimally and objectively, they are computationally intensive, since they require repeated calculation of the KDE. A solution for objectively and optimally choosing both the kernel shape and width has recently been developed by Bernacchiamore » and Pigolotti (2011). While this solution theoretically applies to multidimensional KDEs, it has not been clear how to practically do so. A method for practically extending the Bernacchia-Pigolotti KDE to multidimensions is introduced. This multidimensional extension is combined with a recently-developed computational improvement to their method that makes it computationally efficient: a 2D KDE on 10 5 samples only takes 1 s on a modern workstation. This fast and objective KDE method, called the fastKDE method, retains the excellent statistical convergence properties that have been demonstrated for univariate samples. The fastKDE method exhibits statistical accuracy that is comparable to state-of-the-science KDE methods publicly available in R, and it produces kernel density estimates several orders of magnitude faster. The fastKDE method does an excellent job of encoding covariance information for bivariate samples. This property allows for direct calculation of conditional PDFs with fastKDE. It is demonstrated how this capability might be leveraged for detecting non-trivial relationships between quantities in physical systems, such as transitional behavior.« less

A model for the induction of autism in the ecosystem of the human body: the anatomy of a modern pandemic?

PubMed

Bilbo, Staci D; Nevison, Cynthia D; Parker, William

2015-01-01

The field of autism research is currently divided based on a fundamental question regarding the nature of autism: Some are convinced that autism is a pandemic of modern culture, with environmental factors at the roots. Others are convinced that the disease is not pandemic in nature, but rather that it has been with humanity for millennia, with its biological and neurological underpinnings just now being understood. In this review, two lines of reasoning are examined which suggest that autism is indeed a pandemic of modern culture. First, given the widely appreciated derailment of immune function by modern culture, evidence that autism is strongly associated with aberrant immune function is examined. Second, evidence is reviewed indicating that autism is associated with 'triggers' that are, for the most part, a construct of modern culture. In light of this reasoning, current epidemiological evidence regarding the incidence of autism, including the role of changing awareness and diagnostic criteria, is examined. Finally, the potential role of the microbial flora (the microbiome) in the pathogenesis of autism is discussed, with the view that the microbial flora is a subset of the life associated with the human body, and that the entire human biome, including both the microbial flora and the fauna, has been radically destabilized by modern culture. It is suggested that the unequivocal way to resolve the debate regarding the pandemic nature of autism is to perform an experiment: monitor the prevalence of autism after normalizing immune function in a Western population using readily available approaches that address the well-known factors underlying the immune dysfunction in that population.

A model for the induction of autism in the ecosystem of the human body: the anatomy of a modern pandemic?

PubMed Central

Bilbo, Staci D.; Nevison, Cynthia D.; Parker, William

2015-01-01

Background The field of autism research is currently divided based on a fundamental question regarding the nature of autism: Some are convinced that autism is a pandemic of modern culture, with environmental factors at the roots. Others are convinced that the disease is not pandemic in nature, but rather that it has been with humanity for millennia, with its biological and neurological underpinnings just now being understood. Objective In this review, two lines of reasoning are examined which suggest that autism is indeed a pandemic of modern culture. First, given the widely appreciated derailment of immune function by modern culture, evidence that autism is strongly associated with aberrant immune function is examined. Second, evidence is reviewed indicating that autism is associated with ‘triggers’ that are, for the most part, a construct of modern culture. In light of this reasoning, current epidemiological evidence regarding the incidence of autism, including the role of changing awareness and diagnostic criteria, is examined. Finally, the potential role of the microbial flora (the microbiome) in the pathogenesis of autism is discussed, with the view that the microbial flora is a subset of the life associated with the human body, and that the entire human biome, including both the microbial flora and the fauna, has been radically destabilized by modern culture. Conclusions It is suggested that the unequivocal way to resolve the debate regarding the pandemic nature of autism is to perform an experiment: monitor the prevalence of autism after normalizing immune function in a Western population using readily available approaches that address the well-known factors underlying the immune dysfunction in that population. PMID:25634608

Density-functional theory for internal magnetic fields

NASA Astrophysics Data System (ADS)

Tellgren, Erik I.

2018-01-01

A density-functional theory is developed based on the Maxwell-Schrödinger equation with an internal magnetic field in addition to the external electromagnetic potentials. The basic variables of this theory are the electron density and the total magnetic field, which can equivalently be represented as a physical current density. Hence, the theory can be regarded as a physical current density-functional theory and an alternative to the paramagnetic current density-functional theory due to Vignale and Rasolt. The energy functional has strong enough convexity properties to allow a formulation that generalizes Lieb's convex analysis formulation of standard density-functional theory. Several variational principles as well as a Hohenberg-Kohn-like mapping between potentials and ground-state densities follow from the underlying convex structure. Moreover, the energy functional can be regarded as the result of a standard approximation technique (Moreau-Yosida regularization) applied to the conventional Schrödinger ground-state energy, which imposes limits on the maximum curvature of the energy (with respect to the magnetic field) and enables construction of a (Fréchet) differentiable universal density functional.

[In venerem ignavus: medicine, impotence and law in modern age].

PubMed

Gazzaniga, V; Frati, P

2001-01-01

Surgical and forensic medical texts of modern age classifies male impotence according to two different patterns. If both psychological and functional causes can be admitted as responsible of male disfunctions, physical deficiencies only can be regarded as legal reason to obtain divorce.

A Modern Aristotelian Rhetorical Theory.

ERIC Educational Resources Information Center

Douglass, Rodney Blaine

This study proposes a modern Aristotelian rhetorical theory--that rhetorical communication is that human communication within which persons deliberatively interact. A number of corollaries follow from the fundamental postulate and include: (1) persons function as the essential agents of the rhetorical communicative process; (2) a person's…

Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer.

PubMed

Ghosh, Soumen; Sonnenberger, Andrew L; Hoyer, Chad E; Truhlar, Donald G; Gagliardi, Laura

2015-08-11

The correct description of charge transfer in ground and excited states is very important for molecular interactions, photochemistry, electrochemistry, and charge transport, but it is very challenging for Kohn-Sham (KS) density functional theory (DFT). KS-DFT exchange-correlation functionals without nonlocal exchange fail to describe both ground- and excited-state charge transfer properly. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory with a new type of density functional called an on-top density functional. Here we have used MC-PDFT to study challenging ground- and excited-state charge-transfer processes by using on-top density functionals obtained by translating KS exchange-correlation functionals. For ground-state charge transfer, MC-PDFT performs better than either the PBE exchange-correlation functional or CASPT2 wave function theory. For excited-state charge transfer, MC-PDFT (unlike KS-DFT) shows qualitatively correct behavior at long-range with great improvement in predicted excitation energies.

A Prospective Randomized Trial to Assess Fixation Strategies for Severe Open Tibia Fractures: Modern Ring External Fixators Versus Internal Fixation (FIXIT Study).

PubMed

OʼToole, Robert V; Gary, Joshua L; Reider, Lisa; Bosse, Michael J; Gordon, Wade T; Hutson, James; Quinnan, Stephen M; Castillo, Renan C; Scharfstein, Daniel O; MacKenzie, Ellen J

2017-04-01

The treatment of high-energy open tibia fractures is challenging in both the military and civilian environments. Treatment with modern ring external fixation may reduce complications common in these patients. However, no study has rigorously compared outcomes of modern ring external fixation with commonly used internal fixation approaches. The FIXIT study is a prospective, multicenter randomized trial comparing 1-year outcomes after treatment of severe open tibial shaft fractures with modern external ring fixation versus internal fixation among men and women of ages 18-64. The primary outcome is rehospitalization for major limb complications. Secondary outcomes include infection, fracture healing, limb function, and patient-reported outcomes including physical function and pain. One-year treatment costs and patient satisfaction will be compared between the 2 groups, and the percentage of Gustilo IIIB fractures that can be salvaged without soft tissue flap among patients receiving external fixation will be estimated.

Electron transport in high aspect ratio semiconductor nanowires and metal-semiconductor interfaces

NASA Astrophysics Data System (ADS)

Sun, Zhuting

We are facing variability problems for modern semiconductor transistors due to the fact that the performances of nominally identical devices in the scale of 10 100 nm could be dramatically different attributed to the small manufacturing variations. Different doping strategies give statistical variations in the number of dopant atom density ND in the channel. The material size gives variations in wire diameter dW. And the immediate environment of the material leads to an additional level of variability. E.g. vacuum-semiconductor interface causes variations in surface state density Ds, metal-semiconductor interface causes variations in Schottky barrier and dielectric semiconductor interface induces dielectric confinement at small scales. To approach these variability problems, I choose Si-doped GaAs nanowires as an example. I investigate transport in Si-doped GaAs nanowire (NW) samples contacted by lithographically patterned Gold-Titanium films as function of temperature T. I find a drastically different temperature dependence between the wire resistance RW, which is relatively weak, and the zero bias resistance RC, which is strong. I show that the data are consistent with a model based on a sharp donor energy level slightly above the bottom of the semiconductor conduction band and develop a simple method for using transport measurements for estimates of the doping density after nanowire growth. I discuss the predictions of effective free carrier density n eff as function of the surface state density Ds and wire size dW. I also describe a correction to the widely used model of Schottky contacts that improves thermodynamic consistency of the Schottky tunnel barrier profile and show that the original theory may underestimate the barrier conductance under certain conditions. I also provide analytical calculations for shallow silicon dopant energy in GaAs crystals, and find the presence of dielectrics (dielectric screening) and free carriers (Coulomb screening) cause a reduction of ionization energy and shift the donor energy level ED upward, accompanying conduction band EC shift downward due to band gap narrowing for doped semiconductor material. The theoretical results are in a reasonable agreement with previous experimental data. I also find that when the material reduces to nanoscale, dielectric confinement and surface depletion compete with both Coulomb screening and dielectric screening that shift the donor level ED down towards the band gap. The calculation should be appropriate for all types of semiconductors and dopant species.

Prehistoric decline in freshwater mussels coincident with the advent of maize agriculture

Treesearch

Evan Peacock; Wendell Haag; Melvin Warren

2005-01-01

During late prehistory, high population densities and intensive agricultural practices of Native American societies had profound effects on the pre-Columbian landscape. The degree to which Native American land use affected aquatic ecosystems is unknown. Freshwater mussels are particularly sensitive harbingers of modern-day ecosystem deterioration.We used data from...

Goal Engagement during the School-Work Transition: Beneficial for All, Particularly for Girls

ERIC Educational Resources Information Center

Haase, Claudia M.; Heckhausen, Jutta; Koller, Olaf

2008-01-01

The school-to-work transition presents a substantial regulatory challenge for youth in modern societies. Based on the action-phase model of developmental regulation, we investigated the effects of goal engagement on transition outcomes in a high-density longitudinal study of noncollege-bound German adolescents (N = 362). Career-related goal…

What does modern technology portend for uneven-aged southern pine silviculture?

Treesearch

Don C. Bragg; Michael G. Shelton; James M. Guldin; Ernest Lovett

2004-01-01

Recent changes in forest technology and market influences may impede the practice of uneven-aged (LEA) silviculture. For example, the use of tree-length systems with mechanized harvesters can unacceptably reduce the density of advanced regeneration, making it difficult to maintain the desired size class distribution. Changes to tree utilization standards, limited...

Origin and concept of medicine food homology and its application in modern functional foods.

PubMed

Hou, Yan; Jiang, Jian-Guo

2013-12-01

The viewpoints of "medicine food homology" (MFH) conform to today's food requirements of returning to a natural and green healthy life. This paper aims to introduce the concept of MFH and its origin and evolution, and analyze the relationship between food and Chinese medicine. In this review, more than 80 MFH materials approved by China's Ministry of Health are listed and their effective ingredients are summarized in detail. Their treatment mechanism in TCM and western medicine are summarized too. Moreover, some new MFH resources that have been gradually developed are also introduced. MFH materials are a treasure house of functional factors for current functional foods. Innovative ideas for the development of MFH resources in current functional foods are prospected and discussed, such as taking advantage of Chinese diet theory, building a database for MFH varieties and developing new methods and technologies. At present, modern research for the development of MFH functional foods is still in its primary stage, there is still much work required in the popularization of the MFH concept and the development of new products. Knowledge and technological innovations in this area should be accelerated in the future to promote the modernization of MFH.

The “Metabolic Winter” Hypothesis: A Cause of the Current Epidemics of Obesity and Cardiometabolic Disease

PubMed Central

Cronise, Raymond J.; Sinclair, David A.

2014-01-01

Abstract The concept of the “Calorie” originated in the 1800s in an environment with limited food availability, primarily as a means to define economic equivalencies in the energy density of food substrates. Soon thereafter, the energy densities of the major macronutrients—fat, protein, and carbohydrates—were defined. However, within a few decades of its inception, the “Calorie” became a commercial tool for industries to promote specific food products, regardless of health benefit. Modern technology has altered our living conditions and has changed our relationship with food from one of survival to palatability. Advances in agriculture, food manufacturing, and processing have ensured that calorie scarcity is less prevalent than calorie excess in the modern world. Yet, many still approach dietary macronutrients in a reductionist manner and assume that isocalorie foodstuffs are isometabolic. Herein, we discuss a novel way to view the major food macronutrients and human diet in this era of excessive caloric consumption, along with a novel relationship among calorie scarcity, mild cold stress, and sleep that may explain the increasing prevalence of nutritionally related diseases. PMID:24918620

The effect of altered dosage of a mutant allele of Teosinte branched 1 (tb1-ref) on the root system of modern maize.

PubMed

Gaudin, Amelie C M; McClymont, Sarah A; Soliman, Sameh S M; Raizada, Manish N

2014-02-14

There was ancient human selection on the wild progenitor of modern maize, Balsas teosinte, for decreased shoot branching (tillering), in order to allow more nutrients to be diverted to grain. Mechanistically, the decline in shoot tillering has been associated with selection for increased expression of the major domestication gene Teosinte Branched 1 (Tb1) in shoot primordia. Therefore, TB1 has been defined as a repressor of shoot branching. It is known that plants respond to changes in shoot size by compensatory changes in root growth and architecture. However, it has not been reported whether altered TB1 expression affects any plant traits below ground. Previously, changes in dosage of a well-studied mutant allele of Tb1 in modern maize, called tb1-ref, from one to two copies, was shown to increase tillering. As a result, plants with two copies of the tb1-ref allele have a larger shoot biomass than heterozygotes. Here we used aeroponics to phenotype the effects of tb1-ref copy number on maize roots at macro-, meso- and micro scales of development. An increase in the tb1-ref copy number from one to two copies resulted in: (1) an increase in crown root number due to the cumulative initiation of crown roots from successive tillers; (2) higher density of first and second order lateral roots; and (3) reduced average lateral root length. The resulting increase in root system biomass in homozygous tb1-ref mutants balanced the increase in shoot biomass caused by enhanced tillering. These changes caused homozygous tb1-ref mutants of modern maize to more closely resemble its ancestor Balsas teosinte below ground. We conclude that a decrease in TB1 function in maize results in a larger root system, due to an increase in the number of crown roots and lateral roots. Given that decreased TB1 expression results in a more highly branched and larger shoot, the impact of TB1 below ground may be direct or indirect. We discuss the potential implications of these findings for whole plant coordination of biomass accumulation and maize domestication.

Development and testing of transfer functions for generating quantitative climatic estimates from Australian pollen data

NASA Astrophysics Data System (ADS)

Cook, Ellyn J.; van der Kaars, Sander

2006-10-01

We review attempts to derive quantitative climatic estimates from Australian pollen data, including the climatic envelope, climatic indicator and modern analogue approaches, and outline the need to pursue alternatives for use as input to, or validation of, simulations by models of past, present and future climate patterns. To this end, we have constructed and tested modern pollen-climate transfer functions for mainland southeastern Australia and Tasmania using the existing southeastern Australian pollen database and for northern Australia using a new pollen database we are developing. After testing for statistical significance, 11 parameters were selected for mainland southeastern Australia, seven for Tasmania and six for northern Australia. The functions are based on weighted-averaging partial least squares regression and their predictive ability evaluated against modern observational climate data using leave-one-out cross-validation. Functions for summer, annual and winter rainfall and temperatures are most robust for southeastern Australia, while in Tasmania functions for minimum temperature of the coldest period, mean winter and mean annual temperature are the most reliable. In northern Australia, annual and summer rainfall and annual and summer moisture indexes are the strongest. The validation of all functions means all can be applied to Quaternary pollen records from these three areas with confidence. Copyright

Land surveys show regional variability of historical fire regimes and dry forest structure of the western United States.

PubMed

Baker, William L; Williams, Mark A

2018-03-01

An understanding of how historical fire and structure in dry forests (ponderosa pine, dry mixed conifer) varied across the western United States remains incomplete. Yet, fire strongly affects ecosystem services, and forest restoration programs are underway. We used General Land Office survey reconstructions from the late 1800s across 11 landscapes covering ~1.9 million ha in four states to analyze spatial variation in fire regimes and forest structure. We first synthesized the state of validation of our methods using 20 modern validations, 53 historical cross-validations, and corroborating evidence. These show our method creates accurate reconstructions with low errors. One independent modern test reported high error, but did not replicate our method and made many calculation errors. Using reconstructed parameters of historical fire regimes and forest structure from our validated methods, forests were found to be non-uniform across the 11 landscapes, but grouped together in three geographical areas. Each had a mixture of fire severities, but dominated by low-severity fire and low median tree density in Arizona, mixed-severity fire and intermediate to high median tree density in Oregon-California, and high-severity fire and intermediate median tree density in Colorado. Programs to restore fire and forest structure could benefit from regional frameworks, rather than one size fits all. © 2018 by the Ecological Society of America.

First Results from the Dense Extragalactic GBT+ARGUS Survey (DEGAS): A Direct, Quantitative Test of the Role of Gas Density in Star Formation

NASA Astrophysics Data System (ADS)

Kepley, Amanda; Bigiel, Frank; Bolatto, Alberto; Church, Sarah; Cleary, Kieran; Frayer, David; Gallagher, Molly; Gundersen, Joshua; Harris, Andrew; Hughes, Annie; Jimenez-Donaire, Maria Jesus; Kessler, Sarah; Lee, Cheoljong; Leroy, Adam; Li, Jialu; Donovan Meyer, Jennifer; Rosolowsky, Erik; Sandstrom, Karin; Schinnener, Eva; Schruba, Andreas; Sieth, Matt; Usero, Antonio

2018-01-01

Gas density plays a central role in all modern theories of star formation. A key test of these theories involves quantifying the resolved gas density distribution and its relationship to star formation within a wide range of galactic environments. Until recently, this experiment has been difficult to perform owing to the faint nature of key molecular gas tracers like HCN and HCO+, but the superior sensitivity of modern millimeter instruments like ALMA and the IRAM 30m make these types of experiments feasible. In particular, the sensitivity and resolution provided by large aperture of the GBT combined with fast mapping speeds made possible by its new 16-pixel, 3mm focal plane array (Argus) make the GBT an almost-ideal instrument for this type of study. The Dense Extragalactic GBT+Argus Survey (DEGAS) will leverage these capabilities to perform the largest, resolved survey of molecular gas tracers in nearby galaxies, ultimately mapping a suite of four molecular gas tracers in the inner 2’ by 2’ of 36 nearby galaxies. When complete in 2020, DEGAS will be the largest resolved survey of dense molecular gas tracers in nearby galaxies. This talk will present early results from the first observations for this Green Bank Telescope large survey and highlight some exciting future possibilities for this survey.

A note on the accuracy of KS-DFT densities

NASA Astrophysics Data System (ADS)

Ranasinghe, Duminda S.; Perera, Ajith; Bartlett, Rodney J.

2017-11-01

The accuracy of the density of wave function methods and Kohn-Sham (KS) density functionals is studied using moments of the density, ⟨rn ⟩ =∫ ρ (r )rnd τ =∫0∞4 π r2ρ (r ) rnd r ,where n =-1 ,-2,0,1,2 ,and 3 provides information about the short- and long-range behavior of the density. Coupled cluster (CC) singles, doubles, and perturbative triples (CCSD(T)) is considered as the reference density. Three test sets are considered: boron through neon neutral atoms, two and four electron cations, and 3d transition metals. The total density and valence only density are distinguished by dropping appropriate core orbitals. Among density functionals tested, CAMQTP00 and ωB97x show the least deviation for boron through neon neutral atoms. They also show accurate eigenvalues for the HOMO indicating that they should have a more correct long-range behavior for the density. For transition metals, some density functional approximations outperform some wave function methods, suggesting that the KS determinant could be a better starting point for some kinds of correlated calculations. By using generalized many-body perturbation theory (MBPT), the convergence of second-, third-, and fourth-order KS-MBPT for the density is addressed as it converges to the infinite-order coupled cluster result. For the transition metal test set, the deviations in the KS density functional theory methods depend on the amount of exact exchange the functional uses. Functionals with exact exchange close to 25% show smaller deviations from the CCSD(T) density.

A Ratiometric Method for Johnson Noise Thermometry Using a Quantized Voltage Noise Source

NASA Astrophysics Data System (ADS)

Nam, S. W.; Benz, S. P.; Martinis, J. M.; Dresselhaus, P.; Tew, W. L.; White, D. R.

2003-09-01

Johnson Noise Thermometry (JNT) involves the measurement of the statistical variance of a fluctuating voltage across a resistor in thermal equilibrium. Modern digital techniques make it now possible to perform many functions required for JNT in highly efficient and predictable ways. We describe the operational characteristics of a prototype JNT system which uses digital signal processing for filtering, real-time spectral cross-correlation for noise power measurement, and a digitally synthesized Quantized Voltage Noise Source (QVNS) as an AC voltage reference. The QVNS emulates noise with a constant spectral density that is stable, programmable, and calculable in terms of known parameters using digital synthesis techniques. Changes in analog gain are accounted for by alternating the inputs between the Johnson noise sensor and the QVNS. The Johnson noise power at a known temperature is first balanced with a synthesized noise power from the QVNS. The process is then repeated by balancing the noise power from the same resistor at an unknown temperature. When the two noise power ratios are combined, a thermodynamic temperature is derived using the ratio of the two QVNS spectral densities. We present preliminary results where the ratio between the gallium triple point and the water triple point is used to demonstrate the accuracy of the measurement system with a standard uncertainty of 0.04 %.

Experimental power spectral density analysis for mid- to high-spatial frequency surface error control.

PubMed

Hoyo, Javier Del; Choi, Heejoo; Burge, James H; Kim, Geon-Hee; Kim, Dae Wook

2017-06-20

The control of surface errors as a function of spatial frequency is critical during the fabrication of modern optical systems. A large-scale surface figure error is controlled by a guided removal process, such as computer-controlled optical surfacing. Smaller-scale surface errors are controlled by polishing process parameters. Surface errors of only a few millimeters may degrade the performance of an optical system, causing background noise from scattered light and reducing imaging contrast for large optical systems. Conventionally, the microsurface roughness is often given by the root mean square at a high spatial frequency range, with errors within a 0.5×0.5  mm local surface map with 500×500 pixels. This surface specification is not adequate to fully describe the characteristics for advanced optical systems. The process for controlling and minimizing mid- to high-spatial frequency surface errors with periods of up to ∼2-3  mm was investigated for many optical fabrication conditions using the measured surface power spectral density (PSD) of a finished Zerodur optical surface. Then, the surface PSD was systematically related to various fabrication process parameters, such as the grinding methods, polishing interface materials, and polishing compounds. The retraceable experimental polishing conditions and processes used to produce an optimal optical surface PSD are presented.

Segmentation Algorithms for Detection of Targets in IR Imagery (Algorithmes de Segmentation pour la Detection de Cibles sur Images IR),

DTIC Science & Technology

1981-01-01

This fact being established, leptokurtic and platykurtic density functions are defined in terms of deviations from the normal density function. Thus...the usual definitions (Ref. 6) are: Leptokurtic - A density function that is peaked, K > 0, [18] and Platykurtic - A density function that is flat, K...has long Deen accepted that a symmetrical platykurtic density function, with K<O, is characterized by a flatter top and more abrupt terminals than the

Discovering Parameters for Ancient Mars Atmospheric Profiles by Modeling Volcanic Eruptions

NASA Astrophysics Data System (ADS)

Meyer, A.; Clarke, A. B.; Van Eaton, A. R.; Mastin, L. G.

2017-12-01

Evidence of explosive volcanic deposits on Mars motivates questions about the behavior of eruption plumes in the Ancient and current Martian atmosphere. Early modeling studies suggested that Martian plumes may rise significantly higher than their terrestrial equivalents (Wilson and Head, 1994, Rev. Geophys., 32, 221-263). We revisit the issue using a steady-state 1-D model of volcanic plumes (Plumeria: Mastin, 2014, JGR, doi:10.1002/2013JD020604) along with a range of reasonable temperature and pressures. The model assumes perfect coupling of particles with the gas phase in the plume, and Stokes number analysis indicates that this is a reasonable assumption for particle diameters less than 5 mm to 1 micron. Our estimates of Knudsen numbers support the continuum assumption. The tested atmospheric profiles include an estimate of current Martian atmosphere based on data from voyager mission (Seif, A., Kirk, D.B., (1977) Geophys., 82,4364-4378), a modern Earth-like atmosphere, and several other scenarios based on variable tropopause heights and near-surface atmospheric density estimates from the literature. We simulated plume heights using mass eruption rates (MER) ranging from 1 x 103 to 1 x 1010 kg s-1 to create a series of new theoretical MER-plume height scaling relationships that may be useful for considering plume injection heights, climate impacts, and global-scale ash dispersal patterns in Mars' recent and ancient geological past. Our results show that volcanic plumes in a modern Martian atmosphere may rise up to three times higher than those on Earth. We also find that the modern Mars atmosphere does not allow eruption columns to collapse, and thus does not allow for the formation of column-collapse pyroclastic density currents, a phenomenon thought to have occurred in Mars' past based on geological observations. The atmospheric density at the surface, and especially the height of the tropopause, affect the slope of the MER-plume height curve and control whether or not column-collapse is possible.

Computing Legacy Software Behavior to Understand Functionality and Security Properties: An IBM/370 Demonstration

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

Linger, Richard C; Pleszkoch, Mark G; Prowell, Stacy J

Organizations maintaining mainframe legacy software can benefit from code modernization and incorporation of security capabilities to address the current threat environment. Oak Ridge National Laboratory is developing the Hyperion system to compute the behavior of software as a means to gain understanding of software functionality and security properties. Computation of functionality is critical to revealing security attributes, which are in fact specialized functional behaviors of software. Oak Ridge is collaborating with MITRE Corporation to conduct a demonstration project to compute behavior of legacy IBM Assembly Language code for a federal agency. The ultimate goal is to understand functionality and securitymore » vulnerabilities as a basis for code modernization. This paper reports on the first phase, to define functional semantics for IBM Assembly instructions and conduct behavior computation experiments.« less

Dynamic Structure Factor: An Introduction

NASA Astrophysics Data System (ADS)

Sturm, K.

1993-02-01

The doubly differential cross-section for weak inelastic scattering of waves or particles by manybody systems is derived in Born approximation and expressed in terms of the dynamic structure factor according to van Hove. The application of this very general scheme to scattering of neutrons, x-rays and high-energy electrons is discussed briefly. The dynamic structure factor, which is the space and time Fourier transform of the density-density correlation function, is a property of the many-body system independent of the external probe and carries information on the excitation spectrum of the system. The relation of the electronic structure factor to the density-density response function defined in linear-response theory is shown using the fluctuation-dissipation theorem. This is important for calculations, since the response function can be calculated approximately from the independent-particle response function in self-consistent field approximations, such as the random-phase approximation or the local-density approximation of the density functional theory. Since the density-density response function also determines the dielectric function, the dynamic structure can be expressed by the dielectric function.

Comparing ab initio density-functional and wave function theories: the impact of correlation on the electronic density and the role of the correlation potential.

PubMed

Grabowski, Ireneusz; Teale, Andrew M; Śmiga, Szymon; Bartlett, Rodney J

2011-09-21

The framework of ab initio density-functional theory (DFT) has been introduced as a way to provide a seamless connection between the Kohn-Sham (KS) formulation of DFT and wave-function based ab initio approaches [R. J. Bartlett, I. Grabowski, S. Hirata, and S. Ivanov, J. Chem. Phys. 122, 034104 (2005)]. Recently, an analysis of the impact of dynamical correlation effects on the density of the neon atom was presented [K. Jankowski, K. Nowakowski, I. Grabowski, and J. Wasilewski, J. Chem. Phys. 130, 164102 (2009)], contrasting the behaviour for a variety of standard density functionals with that of ab initio approaches based on second-order Møller-Plesset (MP2) and coupled cluster theories at the singles-doubles (CCSD) and singles-doubles perturbative triples [CCSD(T)] levels. In the present work, we consider ab initio density functionals based on second-order many-body perturbation theory and coupled cluster perturbation theory in a similar manner, for a range of small atomic and molecular systems. For comparison, we also consider results obtained from MP2, CCSD, and CCSD(T) calculations. In addition to this density based analysis, we determine the KS correlation potentials corresponding to these densities and compare them with those obtained for a range of ab initio density functionals via the optimized effective potential method. The correlation energies, densities, and potentials calculated using ab initio DFT display a similar systematic behaviour to those derived from electronic densities calculated using ab initio wave function theories. In contrast, typical explicit density functionals for the correlation energy, such as VWN5 and LYP, do not show behaviour consistent with this picture of dynamical correlation, although they may provide some degree of correction for already erroneous explicitly density-dependent exchange-only functionals. The results presented here using orbital dependent ab initio density functionals show that they provide a treatment of exchange and correlation contributions within the KS framework that is more consistent with traditional ab initio wave function based methods.

Local and linear chemical reactivity response functions at finite temperature in density functional theory

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

Franco-Pérez, Marco, E-mail: francopj@mcmaster.ca, E-mail: ayers@mcmaster.ca, E-mail: jlgm@xanum.uam.mx, E-mail: avela@cinvestav.mx; Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, México, D.F. 09340; Ayers, Paul W., E-mail: francopj@mcmaster.ca, E-mail: ayers@mcmaster.ca, E-mail: jlgm@xanum.uam.mx, E-mail: avela@cinvestav.mx

2015-12-28

We explore the local and nonlocal response functions of the grand canonical potential density functional at nonzero temperature. In analogy to the zero-temperature treatment, local (e.g., the average electron density and the local softness) and nonlocal (e.g., the softness kernel) intrinsic response functions are defined as partial derivatives of the grand canonical potential with respect to its thermodynamic variables (i.e., the chemical potential of the electron reservoir and the external potential generated by the atomic nuclei). To define the local and nonlocal response functions of the electron density (e.g., the Fukui function, the linear density response function, and the dualmore » descriptor), we differentiate with respect to the average electron number and the external potential. The well-known mathematical relationships between the intrinsic response functions and the electron-density responses are generalized to nonzero temperature, and we prove that in the zero-temperature limit, our results recover well-known identities from the density functional theory of chemical reactivity. Specific working equations and numerical results are provided for the 3-state ensemble model.« less

Local and linear chemical reactivity response functions at finite temperature in density functional theory.

PubMed

Franco-Pérez, Marco; Ayers, Paul W; Gázquez, José L; Vela, Alberto

2015-12-28

We explore the local and nonlocal response functions of the grand canonical potential density functional at nonzero temperature. In analogy to the zero-temperature treatment, local (e.g., the average electron density and the local softness) and nonlocal (e.g., the softness kernel) intrinsic response functions are defined as partial derivatives of the grand canonical potential with respect to its thermodynamic variables (i.e., the chemical potential of the electron reservoir and the external potential generated by the atomic nuclei). To define the local and nonlocal response functions of the electron density (e.g., the Fukui function, the linear density response function, and the dual descriptor), we differentiate with respect to the average electron number and the external potential. The well-known mathematical relationships between the intrinsic response functions and the electron-density responses are generalized to nonzero temperature, and we prove that in the zero-temperature limit, our results recover well-known identities from the density functional theory of chemical reactivity. Specific working equations and numerical results are provided for the 3-state ensemble model.

Pack Density Limitations of Hybrid Parachutes

NASA Technical Reports Server (NTRS)

Zwicker, Matthew L.; Sinclair, Robert J.

2013-01-01

The development and testing of the Orion crew capsule parachute system has provided a unique opportunity to study dense parachute packing techniques and limits, in order to establish a new baseline for future programs. The density of parachute packs has a significant influence on vibration loads, retention system stresses, and parachute mortar performance. Material compositions and pack densities of existing designs for space capsule recovery were compared, using the pack density of the Apollo main parachutes as the current baseline. The composition of parachutes has changed since Apollo, incorporating new materials such as Kevlar , Vectran , Teflon and Spectra . These materials have different specific densities than Nylon, so the densities of hybrid parachute packs cannot be directly compared to Nylon parachutes for determination of feasibility or volume allocation. Six parachute packs were evaluated in terms of weighted average solid density in order to achieve a non-dimensional comparison of packing density. Means of mitigating damage due to packing pressure and mortar firing were examined in light of the Capsule Parachute Assembly System (CPAS) and Apollo experience. Parachute design improvements including incorporation of modern materials and manufacturing processes serves to make CPAS the new knowledge base on which future spacecraft parachute systems will be built.

Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics.

PubMed

Carlson, Rebecca K; Li Manni, Giovanni; Sonnenberger, Andrew L; Truhlar, Donald G; Gagliardi, Laura

2015-01-13

Kohn-Sham density functional theory, resting on the representation of the electronic density and kinetic energy by a single Slater determinant, has revolutionized chemistry, but for open-shell systems, the Kohn-Sham Slater determinant has the wrong symmetry properties as compared to an accurate wave function. We have recently proposed a theory, called multiconfiguration pair-density functional theory (MC-PDFT), in which the electronic kinetic energy and classical Coulomb energy are calculated from a multiconfiguration wave function with the correct symmetry properties, and the rest of the energy is calculated from a density functional, called the on-top density functional, that depends on the density and the on-top pair density calculated from this wave function. We also proposed a simple way to approximate the on-top density functional by translation of Kohn-Sham exchange-correlation functionals. The method is much less expensive than other post-SCF methods for calculating the dynamical correlation energy starting with a multiconfiguration self-consistent-field wave function as the reference wave function, and initial tests of the theory were quite encouraging. Here, we provide a broader test of the theory by applying it to bond energies of main-group molecules and transition metal complexes, barrier heights and reaction energies for diverse chemical reactions, proton affinities, and the water dimerization energy. Averaged over 56 data points, the mean unsigned error is 3.2 kcal/mol for MC-PDFT, as compared to 6.9 kcal/mol for Kohn-Sham theory with a comparable density functional. MC-PDFT is more accurate on average than complete active space second-order perturbation theory (CASPT2) for main-group small-molecule bond energies, alkyl bond dissociation energies, transition-metal-ligand bond energies, proton affinities, and the water dimerization energy.

Simple expression for the quantum Fisher information matrix

NASA Astrophysics Data System (ADS)

Šafránek, Dominik

2018-04-01

Quantum Fisher information matrix (QFIM) is a cornerstone of modern quantum metrology and quantum information geometry. Apart from optimal estimation, it finds applications in description of quantum speed limits, quantum criticality, quantum phase transitions, coherence, entanglement, and irreversibility. We derive a surprisingly simple formula for this quantity, which, unlike previously known general expression, does not require diagonalization of the density matrix, and is provably at least as efficient. With a minor modification, this formula can be used to compute QFIM for any finite-dimensional density matrix. Because of its simplicity, it could also shed more light on the quantum information geometry in general.

Hidden explosives detector employing pulsed neutron and x-ray interrogation

DOEpatents

Schultz, F.J.; Caldwell, J.T.

1993-04-06

Methods and systems for the detection of small amounts of modern, highly-explosive nitrogen-based explosives, such as plastic explosives, hidden in airline baggage. Several techniques are employed either individually or combined in a hybrid system. One technique employed in combination is X-ray imaging. Another technique is interrogation with a pulsed neutron source in a two-phase mode of operation to image both nitrogen and oxygen densities. Another technique employed in combination is neutron interrogation to form a hydrogen density image or three-dimensional map. In addition, deliberately-placed neutron-absorbing materials can be detected.

Hidden explosives detector employing pulsed neutron and x-ray interrogation

DOEpatents

Schultz, Frederick J.; Caldwell, John T.

1993-01-01

Methods and systems for the detection of small amounts of modern, highly-explosive nitrogen-based explosives, such as plastic explosives, hidden in airline baggage. Several techniques are employed either individually or combined in a hybrid system. One technique employed in combination is X-ray imaging. Another technique is interrogation with a pulsed neutron source in a two-phase mode of operation to image both nitrogen and oxygen densities. Another technique employed in combination is neutron interrogation to form a hydrogen density image or three-dimensional map. In addition, deliberately-placed neutron-absorbing materials can be detected.

Comparative Emergy Evaluation of Nutrient Removal and Nutrient Recovery Technologies and the Implications to Nutrient Management

EPA Science Inventory

The urbanization of the modern community creates large population centers that generate concentrated wastewater. A large expenditure on wastewater treatment has to be invested to make a modern city function without human and environmental health problems. Society relies on syste...

Top Four Trends in Student Information Systems

ERIC Educational Resources Information Center

Weathers, Robert

2013-01-01

The modern student information systems (SIS) is a powerful administrative tool with robust functionality. As such, it is essential that school and district administrators consider the top trends in modern student information systems before going forward with system upgrades or new purchases. These trends, described herein, are: (1) Support for…

High-Capacity Cathode Material with High Voltage for Li-Ion Batteries

DOE PAGES

Shi, Ji -Lei; Xiao, Dong -Dong; Ge, Mingyuan; ...

2018-01-15

Electrochemical energy storage devices with a high energy density are an important technology in modern society, especially for electric vehicles. The most effective approach to improve the energy density of batteries is to search for high-capacity electrode materials. According to the concept of energy quality, a high-voltage battery delivers a highly useful energy, thus providing a new insight to improve energy density. Based on this concept, a novel and successful strategy to increase the energy density and energy quality by increasing the discharge voltage of cathode materials and preserving high capacity is proposed. The proposal is realized in high-capacity Li-richmore » cathode materials. The average discharge voltage is increased from 3.5 to 3.8 V by increasing the nickel content and applying a simple after-treatment, and the specific energy is improved from 912 to 1033 Wh kg-1. The current work provides an insightful universal principle for developing, designing, and screening electrode materials for high energy density and energy quality.« less

High-Capacity Cathode Material with High Voltage for Li-Ion Batteries

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

Shi, Ji -Lei; Xiao, Dong -Dong; Ge, Mingyuan

Electrochemical energy storage devices with a high energy density are an important technology in modern society, especially for electric vehicles. The most effective approach to improve the energy density of batteries is to search for high-capacity electrode materials. According to the concept of energy quality, a high-voltage battery delivers a highly useful energy, thus providing a new insight to improve energy density. Based on this concept, a novel and successful strategy to increase the energy density and energy quality by increasing the discharge voltage of cathode materials and preserving high capacity is proposed. The proposal is realized in high-capacity Li-richmore » cathode materials. The average discharge voltage is increased from 3.5 to 3.8 V by increasing the nickel content and applying a simple after-treatment, and the specific energy is improved from 912 to 1033 Wh kg-1. The current work provides an insightful universal principle for developing, designing, and screening electrode materials for high energy density and energy quality.« less

Reasoning About Nature: Graduate students and teachers integrating historic and modern science in high school math and science classes

NASA Astrophysics Data System (ADS)

Davis, J. B.; Rigsby, C. A.; Muston, C.; Robinson, Z.; Morehead, A.; Stellwag, E. J.; Shinpaugh, J.; Thompson, A.; Teller, J.

2010-12-01

Graduate students and faculty at East Carolina University are working with area high schools to address the common science and mathematics deficiencies of many high school students. Project RaN (Reasoning about Nature), an interdisciplinary science/math/education research project, addresses these deficiencies by focusing on the history of science and the relationship between that history and modern scientific thought and practice. The geological sciences portion of project RaN has three specific goals: (1) to elucidate the relationships among the history of scientific discovery, the geological sciences, and modern scientific thought; (2) to develop, and utilize in the classroom, instructional modules that are relevant to the modern geological sciences curriculum and that relate fundamental scientific discoveries and principles to multiple disciplines and to modern societal issues; and (3) to use these activity-based modules to heighten students’ interest in science disciplines and to generate enthusiasm for doing science in both students and instructors. The educational modules that result from this linkage of modern and historical scientific thought are activity-based, directly related to the National Science Standards for the high school sciences curriculum, and adaptable to fit each state’s standard course of study for the sciences and math. They integrate historic sciences and mathematics with modern science, contain relevant background information on both the concept(s) and scientist(s) involved, present questions that compel students to think more deeply (both qualitatively and quantitatively) about the subject matter, and include threads that branch off to related topics. Modules on topics ranging from the density to cladistics to Kepler’s laws of planetary motion have been developed and tested. Pre- and post-module data suggest that both students and teachers benefit from these interdisciplinary historically based classroom experiences.

A new planktic foraminifer transfer function for estimating pliocene-Holocene paleoceanographic conditions in the North Atlantic

USGS Publications Warehouse

Dowsett, H.J.; Poore, R.Z.

1990-01-01

A new planktic foraminifer transfer function (GSF18) related 5 North Atlantic assemblages to winter and summer sea surface temperature. GSF18, based on recombined and simplified core top census data, preserves most environmental information and reproduces modern North Atlantic conditions with approximately the same accuracy as previous transfer functions, but can be more readily applied to faunal samples ranging in age from Pliocene to Holocene. Transfer function GSF18 has been applied to faunal data from Deep Sea Drilling Project Hole 552A to produce a 2.5 m.y. sea-surface temperature (SST) time series. Estimates show several periods between 2.3 and 4.6 Ma during which mean SST's were both several degrees warmer and several degrees cooler than modern conditions. Between 2.9 and 4.0 Ma SST was generally warmer than modern except for a 250 k.y. interval centered at 3.3 Ma. Maximum SST, with respect to modern conditions, occurred after the cool interval near 3.1 Ma when SST was approximately 3.6??C warmer than present conditions. Comparison of SST estimates with stable isotope data suggest that after peak warming at 3.1 Ma, there was an overall surface water cooling with concomitant build up of global ice volume, culminating in Northern Hemisphere glaciation. This event is also indicated by the presence of ice rafted detritus in 552A sediments at about 2.45 Ma. ?? 1990 Elsevier Science Publishers B.V.

Magnetic-Field Density-Functional Theory (BDFT): Lessons from the Adiabatic Connection.

PubMed

Reimann, Sarah; Borgoo, Alex; Tellgren, Erik I; Teale, Andrew M; Helgaker, Trygve

2017-09-12

We study the effects of magnetic fields in the context of magnetic field density-functional theory (BDFT), where the energy is a functional of the electron density ρ and the magnetic field B. We show that this approach is a worthwhile alternative to current-density functional theory (CDFT) and may provide a viable route to the study of many magnetic phenomena using density-functional theory (DFT). The relationship between BDFT and CDFT is developed and clarified within the framework of the four-way correspondence of saddle functions and their convex and concave parents in convex analysis. By decomposing the energy into its Kohn-Sham components, we demonstrate that the magnetizability is mainly determined by those energy components that are related to the density. For existing density functional approximations, this implies that, for the magnetizability, improvements of the density will be more beneficial than introducing a magnetic-field dependence in the correlation functional. However, once a good charge density is achieved, we show that high accuracy is likely only obtainable by including magnetic-field dependence. We demonstrate that adiabatic-connection (AC) curves at different field strengths resemble one another closely provided each curve is calculated at the equilibrium geometry of that field strength. In contrast, if all AC curves are calculated at the equilibrium geometry of the field-free system, then the curves change strongly with increasing field strength due to the increasing importance of static correlation. This holds also for density functional approximations, for which we demonstrate that the main error encountered in the presence of a field is already present at zero field strength, indicating that density-functional approximations may be applied to systems in strong fields, without the need to treat additional static correlation.

Designing lateral spintronic devices with giant tunnel magnetoresistance and perfect spin injection efficiency based on transition metal dichalcogenides.

PubMed

Zhao, Pei; Li, Jianwei; Jin, Hao; Yu, Lin; Huang, Baibiao; Ying, Dai

2018-04-18

Giant tunnel magnetoresistance (TMR) and perfect spin-injection efficiency (SIE) are extremely significant for modern spintronic devices. Quantum transport properties in a two-dimensional (2D) VS2/MoS2/VS2 magnetic tunneling junction (MTJ) are investigated theoretically within the framework of density functional theory combining with the non-equilibrium Green's functions (DFT-NEGF) method. Our results indicate that the designed MTJ exhibits a TMR with a value up to 4 × 103, which can be used as a switch of spin-electron devices. And due to the huge barrier for spin-down transport, the spin-down electrons could hardly cross the central scattering region, thus achieving a perfect SIE. Furthermore, we also explore for the effect of bias voltage on the TMR and SIE. We find that the TMR increases with the increasing bias voltage, and the SIE is robust against either bias or gate voltage in MTJs, which can serve as effective spin filter devices. Our results can not only give fresh impetus to the research community to build MTJs but also provide potential materials for spintronic devices.

Band Offsets at the Interface between Crystalline and Amorphous Silicon from First Principles

NASA Astrophysics Data System (ADS)

Jarolimek, K.; Hazrati, E.; de Groot, R. A.; de Wijs, G. A.

2017-07-01

The band offsets between crystalline and hydrogenated amorphous silicon (a -Si ∶H ) are key parameters governing the charge transport in modern silicon heterojunction solar cells. They are an important input for macroscopic simulators that are used to further optimize the solar cell. Past experimental studies, using x-ray photoelectron spectroscopy (XPS) and capacitance-voltage measurements, have yielded conflicting results on the band offset. Here, we present a computational study on the band offsets. It is based on atomistic models and density-functional theory (DFT). The amorphous part of the interface is obtained by relatively long DFT first-principles molecular-dynamics runs at an elevated temperature on 30 statistically independent samples. In order to obtain a realistic conduction-band position the electronic structure of the interface is calculated with a hybrid functional. We find a slight asymmetry in the band offsets, where the offset in the valence band (0.29 eV) is larger than in the conduction band (0.17 eV). Our results are in agreement with the latest XPS measurements that report a valence-band offset of 0.3 eV [M. Liebhaber et al., Appl. Phys. Lett. 106, 031601 (2015), 10.1063/1.4906195].

DebriSat - A Planned Laboratory-Based Satellite Impact Experiment for Breakup Fragment Characterizations

NASA Technical Reports Server (NTRS)

Liou, Jer-Chyi; Clark, S.; Fitz-Coy, N.; Huynh, T.; Opiela, J.; Polk, M.; Roebuck, B.; Rushing, R.; Sorge, M.; Werremeyer, M.

2013-01-01

The goal of the DebriSat project is to characterize fragments generated by a hypervelocity collision involving a modern satellite in low Earth orbit (LEO). The DebriSat project will update and expand upon the information obtained in the 1992 Satellite Orbital Debris Characterization Impact Test (SOCIT), which characterized the breakup of a 1960 s US Navy Transit satellite. There are three phases to this project: the design and fabrication of DebriSat - an engineering model representing a modern, 60-cm/50-kg class LEO satellite; conduction of a laboratory-based hypervelocity impact to catastrophically break up the satellite; and characterization of the properties of breakup fragments down to 2 mm in size. The data obtained, including fragment size, area-to-mass ratio, density, shape, material composition, optical properties, and radar cross-section distributions, will be used to supplement the DoD s and NASA s satellite breakup models to better describe the breakup outcome of a modern satellite.

Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation.

PubMed

Hoyer, Chad E; Ghosh, Soumen; Truhlar, Donald G; Gagliardi, Laura

2016-02-04

A correct description of electronically excited states is critical to the interpretation of visible-ultraviolet spectra, photochemical reactions, and excited-state charge-transfer processes in chemical systems. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory and a new kind of density functional called an on-top density functional. Here, we show that MC-PDFT with a first-generation on-top density functional performs as well as CASPT2 for an organic chemistry database including valence, Rydberg, and charge-transfer excitations. The results are very encouraging for practical applications.

On the use of the noncentral chi-square density function for the distribution of helicopter spectral estimates

NASA Technical Reports Server (NTRS)

Garber, Donald P.

1993-01-01

A probability density function for the variability of ensemble averaged spectral estimates from helicopter acoustic signals in Gaussian background noise was evaluated. Numerical methods for calculating the density function and for determining confidence limits were explored. Density functions were predicted for both synthesized and experimental data and compared with observed spectral estimate variability.

The gray area between synapse structure and function-Gray's synapse types I and II revisited.

PubMed

Klemann, Cornelius J H M; Roubos, Eric W

2011-11-01

On the basis of ultrastructural parameters, the concept was formulated that asymmetric Type I and symmetric Type II synapses are excitatory and inhibitory, respectively. This "functional Gray synapses concept" received strong support from the demonstration of the excitatory neurotransmitter glutamate in Type I synapses and of the inhibitory neurotransmitter γ-aminobutyric acid in Type II synapses, and is still frequently used in modern literature. However, morphological and functional evidence has accumulated that the concept is less tenable. Typical features of synapses like shape and size of presynaptic vesicles and synaptic cleft and presence of a postsynaptic density (PsD) do not always fit the postulated (excitatory/inhibitory) function of Gray's synapses. Furthermore, synapse function depends on postsynaptic receptors and associated signal transduction mechanisms rather than on presynaptic morphology and neurotransmitter type. Moreover, the notion that many synapses are difficult to classify as either asymmetric or symmetric has cast doubt on the assumption that the presence of a PsD is a sign of excitatory synaptic transmission. In view of the morphological similarities of the PsD in asymmetric synapses with membrane junctional structures such as the zonula adherens and the desmosome, asymmetric synapses may play a role as links between the postsynaptic and presynaptic membrane, thus ensuring long-term maintenance of interneuronal communication. Symmetric synapses, on the other hand, might be sites of transient communication as takes place during development, learning, memory formation, and pathogenesis of brain disorders. Confirmation of this idea might help to return the functional Gray synapse concept its central place in neuroscience. Copyright © 2011 Wiley-Liss, Inc.

Stretched hydrogen molecule from a constrained-search density-functional perspective

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

Valone, Steven M; Levy, Mel

2009-01-01

Constrained-search density functional theory gives valuable insights into the fundamentals of density functional theory. It provides exact results and bounds on the ground- and excited-state density functionals. An important advantage of the theory is that it gives guidance in the construction of functionals. Here they engage constrained search theory to explore issues associated with the functional behavior of 'stretched bonds' in molecular hydrogen. A constrained search is performed with familiar valence bond wavefunctions ordinarily used to describe molecular hydrogen. The effective, one-electron hamiltonian is computed and compared to the corresponding uncorrelated, Hartree-Fock effective hamiltonian. Analysis of the functional suggests themore » need to construct different functionals for the same density and to allow a competition among these functions. As a result the correlation energy functional is composed explicitly of energy gaps from the different functionals.« less

The stranded individualizer under compressed modernity: South Korean women in individualization without individualism.

PubMed

Kyung-Sup, Chang; Min-Young, Song

2010-09-01

South Korean families have functioned as a highly effective receptacle for the country's highly compressed conditions of modernity and late modernity. It is as much due to the success of South Korean families as an engine of compressed modernity as due to their failure that they have become functionally overloaded and socially risk-ridden. Such familial burdens and risks are particularly onerous to South Korean women because of the fundamentally gender-based structure of family relations and duties that has in part been recycled from the Confucian past and in part manufactured under industrial capitalism. Under these complicated conditions, South Korean women have had to dramatically restructure their family relations and duties as well as their individual life choices. Furthermore, under the most recent condition of what Beck calls second modernity, other institutions of modernity, such as the state, industrial economy, firms, unions, schools, and welfare systems, have become increasingly ineffective in helping to alleviate such (gender-based) familial burdens and dilemmas. As a result South Korean women have experienced dramatic changes in marriage patterns, fertility, family relations, etc. South Korean women's individualization has thereby taken place primarily as a matter of practicality rather than ideational change. A brief analysis of the situation in the neighbouring societies of Japan and Taiwan reinforces the conclusion that individualization without individualism, particularly among women, is a region-wide phenomenon in East Asia. © London School of Economics and Political Science 2010.

Determining Individual Variation in Growth and Its Implication for Life-History and Population Processes Using the Empirical Bayes Method

PubMed Central

Vincenzi, Simone; Mangel, Marc; Crivelli, Alain J.; Munch, Stephan; Skaug, Hans J.

2014-01-01

The differences in demographic and life-history processes between organisms living in the same population have important consequences for ecological and evolutionary dynamics. Modern statistical and computational methods allow the investigation of individual and shared (among homogeneous groups) determinants of the observed variation in growth. We use an Empirical Bayes approach to estimate individual and shared variation in somatic growth using a von Bertalanffy growth model with random effects. To illustrate the power and generality of the method, we consider two populations of marble trout Salmo marmoratus living in Slovenian streams, where individually tagged fish have been sampled for more than 15 years. We use year-of-birth cohort, population density during the first year of life, and individual random effects as potential predictors of the von Bertalanffy growth function's parameters k (rate of growth) and (asymptotic size). Our results showed that size ranks were largely maintained throughout marble trout lifetime in both populations. According to the Akaike Information Criterion (AIC), the best models showed different growth patterns for year-of-birth cohorts as well as the existence of substantial individual variation in growth trajectories after accounting for the cohort effect. For both populations, models including density during the first year of life showed that growth tended to decrease with increasing population density early in life. Model validation showed that predictions of individual growth trajectories using the random-effects model were more accurate than predictions based on mean size-at-age of fish. PMID:25211603

Modern money theory and ecological tax reform: A functional finance approach to energy conservation

NASA Astrophysics Data System (ADS)

McConnell, Scott L. B.

This dissertation contributes to heterodox economics by developing a theoretical and policy-relevant link that will promote the conservation of energy while driving the value of the domestic currency. The analysis relies upon the theoretical foundation of modern money theory and functional finance, which states that "taxes-drive-money" where the value of a sovereign nation's currency is imputed through the acceptance by the sovereign nation of the currency in payment of taxation. This theoretical perspective lends itself to various public policy prescriptions, such as government employment policies or the employer of last resort (ELR), which has been discussed at length elsewhere (Wray 1998; Tcherneva 2007, Forstater 2003). This research contributes to this overall program by arguing that the basis for taxation under modern money theory allows public policy makers various alternatives regarding the make-up of the tax system in place. In particular, following functional finance, taxes do not have the sole purpose of paying for government spending, but rather drive the value of the currency and may be designed to perform other functions as well, such as penalizing socially undesirable behavior. The focus in this dissertation is on the amelioration of pollution and increasing energy conservation. The research question for this dissertation is this: what federally implemented tax would best serve the multiple criteria of 1) driving the value of the currency, 2) promoting energy conservation and 3) ameliorating income and wealth disparities inherent in a monetary production economy? This dissertation provides a suggestion for such a tax that would be part of a much larger overall policy program based upon the tenets of modern money theory and functional finance. Additionally, this research seeks to provide an important theoretical contribution to the emerging Post Keynesian and ecological economics dialog.

Active Space Dependence in Multiconfiguration Pair-Density Functional Theory.

PubMed

Sharma, Prachi; Truhlar, Donald G; Gagliardi, Laura

2018-02-13

In multiconfiguration pair-density functional theory (MC-PDFT), multiconfiguration self-consistent-field calculations and on-top density functionals are combined to describe both static and dynamic correlation. Here, we investigate how the MC-PDFT total energy and its components depend on the active space choice in the case of the H 2 and N 2 molecules. The active space dependence of the on-top pair density, the total density, the ratio of on-top pair density to half the square of the electron density, and the satisfaction of the virial theorem are also explored. We find that the density and on-top pair density do not change significantly with changes in the active space. However, the on-top ratio does change significantly with respect to active space change, and this affects the on-top energy. This study provides a foundation for designing on-top density functionals and automatizing the active space choice in MC-PDFT.

Advancing Creative Visual Thinking with Constructive Function-Based Modelling

ERIC Educational Resources Information Center

Pasko, Alexander; Adzhiev, Valery; Malikova, Evgeniya; Pilyugin, Victor

2013-01-01

Modern education technologies are destined to reflect the realities of a modern digital age. The juxtaposition of real and synthetic (computer-generated) worlds as well as a greater emphasis on visual dimension are especially important characteristics that have to be taken into account in learning and teaching. We describe the ways in which an…

Modern Advances in Ablative TPS

NASA Technical Reports Server (NTRS)

Venkatapathy, Ethiraj

2013-01-01

Topics covered include: Physics of Hypersonic Flow and TPS Considerations. Destinations, Missions and Requirements. State of the Art Thermal Protection Systems Capabilities. Modern Advances in Ablative TPS. Entry Systems Concepts. Flexible TPS for Hypersonic Inflatable Aerodynamic Decelerators. Conformal TPS for Rigid Aeroshell. 3-D Woven TPS for Extreme Entry Environment. Multi-functional Carbon Fabric for Mechanically Deployable.

Eighth Graders Explore Form and Function of Modern and Fossil Organisms

ERIC Educational Resources Information Center

Teske, Jolene K.; Pittman, Phoebe J. Z.

2016-01-01

Arts integration into science has been shown to motivate students and promote long-term retention of content. To add to the literature addressing arts integration, an experiment was conducted with middle school students studying the anatomical similarities and differences between modern and fossil marine invertebrates and different types of extant…

The Story of Nanomaterials in Modern Technology: An Advanced Course for Chemistry Teachers

ERIC Educational Resources Information Center

Blonder, Ron

2011-01-01

Nanoscience is an important new field in modern science. It deals with the ability to create materials, devices, and systems having fundamentally new properties and functions by working at the atomic, molecular, and macromolecular levels. Many teachers in the educational system have relatively limited knowledge related to nanochemistry and…

Graphic Communications--Preparatory Area. Book I--Typography and Modern Typesetting. Teacher's Manual.

ERIC Educational Resources Information Center

Hertz, Andrew

Intended for use with a companion student manual, this teacher's guide lists procedures and teaching tips for each unit of a secondary or postsecondary course of study in typography and modern typesetting. Course objectives are listed for developing student skills in the following preparatory functions of the graphic communications industry: copy…

Neural Strategies for Reading Japanese and Chinese Sentences: A Cross-Linguistic fMRI Study of Character-Decoding and Morphosyntax

ERIC Educational Resources Information Center

Huang, Koongliang; Itoh, Kosuke; Kwee, Ingrid L.; Nakada, Tsutomu

2012-01-01

Japanese and Chinese share virtually identical morphographic characters invented in ancient China. Whereas modern Chinese retained the original morphographic functionality of these characters (hanzi), modern Japanese utilizes these characters (kanji) as complex syllabograms. This divergence provides a unique opportunity to systematically…

Beyond the Pleistocene: Using Phylogeny and Constraint to Inform the Evolutionary Psychology of Human Mating

ERIC Educational Resources Information Center

Eastwick, Paul W.

2009-01-01

Evolutionary psychologists explore the adaptive function of traits and behaviors that characterize modern Homo sapiens. However, evolutionary psychologists have yet to incorporate the phylogenetic relationship between modern Homo sapiens and humans' hominid and pongid relatives (both living and extinct) into their theorizing. By considering the…

Modernizing UK health services: 'short-sharp-shock' reform, the NHS subsistence economy, and the spectre of health care famine.

PubMed

Charlton, Bruce G; Andras, Peter

2005-04-01

Modernization is the trend for societies to grow functionally more complex, efficient and productive. Modernization usually occurs by increased specialization of function (e.g. division of labour, such as the proliferation of specialists in medicine), combined with increased organization in order to co-ordinate the numerous specialized functions (e.g. the increased size of hospitals and specialist teams, including the management of these large groups). There have been many attempts to modernize the National Health Service (NHS) over recent decades, but it seems that none have significantly enhanced either the efficiency or output of the health care system. The reason may be that reforms have been applied as a 'drip-drip' of central regulation, with the consequence that health care has become increasingly dominated by the political system. In contrast, a 'short-sharp-shock' of radical and rapid modernization seems to be a more successful strategy for reforming social systems - in-between waves of structural change the system is left to re-orientate towards its client group. An example was the Flexner-initiated reform of US medical education which resulted in the closure of nearly half the medical colleges, an immediate enhancement in quality and efficiency of the system and future growth based on best institutional practices. However, short-sharp-shock reforms would probably initiate an NHS 'health care famine' with acute shortages and a health care crisis, because the NHS constitutes a 'subsistence economy' without any significant surplus of health services. The UK health care system must grow to generate a surplus before it can adequately be modernized. Efficient and rapid growth in health services could most easily be generated by stimulating provision outside the NHS, using mainly staff trained abroad and needs-subsidized 'item-of-service'-type payment schemes. Once there is a surplus of critically vital health services (e.g. acute and emergency provision), then radical modernization should rapidly improve the health service by a cull of low-quality and inefficient health care providers.

The Last Interglacial Labrador Sea: A Pervasive Millennial Oscillation In Surface Water Conditions Without Labrador Sea Water Formation

NASA Astrophysics Data System (ADS)

Hillaire-Marcel, C.; de Vernal, A.

A multi-proxy approach was developed to document secular to millenial changes of potential density in surface, mesopelagic, and bottom waters of the Labrador Sea, thus allowing to reconstruct situations when winter convection with intermediate or deep water formation occurred in the basin. This approach relies on dinocyst-transfer functions providing estimates of sea-surface temperature and salinity that are used to calibrate past-relationships between oxygen 18 contents in calcite and potential density gradients. The oxygen isotope compositions of epipelagic (Globigerina bul- loides), deeper-dwelling (Neogloboquadrina pachyderma, left coiling), and benthic (Uvigerina peregrina and Cibicides wuellerstorfi) foraminifera, then allow to extrap- olate density gradients between the corresponding water layers. This approach has been tested in surface sediments in reference to modern hydrographic conditions at several sites from the NW North Atlantic, then used to reconstruct past conditions from high resolution studies of cores raised from the southern Greenland Rise (off Cape Farewell). Results indicate that the modern-like regime established during the early Holocene and full developed after 7 ka only. It is marked by weak density gradi- ents between the surface and intermediate water masses, allowing winter convection down to a lower pycnocline between intermediate and deep-water masses, thus the formation of intermediate Labrador Sea Water (LSW). Contrasting with the middle to late Holocene situation, since the last interglacial and throughout the last climatic cycle, a single and dense water mass seems to have occupied the water column below a generally low-density surface water layer, thus preventing deep convection. There- fore, the production of LSW seems to be feature specific to the present interglacial interval that could soon cease to exist, due to global warming, as suggested by recent ocean model experiments and by the fact that it never occurred during the last inter- glacial. We think that the mechanism for the eventual shut-down in LSW formation involves an enhanced freshwater export from the Arctic into the Labrador Sea, as a consequence of both an enhanced hydrological cycle in a warmer mean climate, and a lesser sea-ice extend in the Canadian Arctic Archipelago. Both the last interglacial and the Holocene depict large amplitude millenial oscillations in surface water conditions and in density gradients with the underlying water mass. During the last 11 ka, six 1 of these oscillations are recorded, and those that occurred since ca. 7 ka BP probably resulted in large amplitude changes in LSW-production rate. These oscillations pos- sibly correspond to the Holocene "pervasive millennial cycle" observed by Bond and others in a few North Atlantic records. We hypothesize that they are related to sea ice conditions in the Arctic Ocean and to the relative routing of outflowing freshwaters through either the Canadian Arctic Archipelago or Fram Strait, into the North Atlantic. These oscillations would probably maintain after an eventual collapse of LSW forma- tion, as suggested by the last interglacial reconstructions, but their impact on future thermohaline circulation in the North Atlantic is unclear. 2

Multicomponent density functional theory embedding formulation.

PubMed

Culpitt, Tanner; Brorsen, Kurt R; Pak, Michael V; Hammes-Schiffer, Sharon

2016-07-28

Multicomponent density functional theory (DFT) methods have been developed to treat two types of particles, such as electrons and nuclei, quantum mechanically at the same level. In the nuclear-electronic orbital (NEO) approach, all electrons and select nuclei, typically key protons, are treated quantum mechanically. For multicomponent DFT methods developed within the NEO framework, electron-proton correlation functionals based on explicitly correlated wavefunctions have been designed and used in conjunction with well-established electronic exchange-correlation functionals. Herein a general theory for multicomponent embedded DFT is developed to enable the accurate treatment of larger systems. In the general theory, the total electronic density is separated into two subsystem densities, denoted as regular and special, and different electron-proton correlation functionals are used for these two electronic densities. In the specific implementation, the special electron density is defined in terms of spatially localized Kohn-Sham electronic orbitals, and electron-proton correlation is included only for the special electron density. The electron-proton correlation functional depends on only the special electron density and the proton density, whereas the electronic exchange-correlation functional depends on the total electronic density. This scheme includes the essential electron-proton correlation, which is a relatively local effect, as well as the electronic exchange-correlation for the entire system. This multicomponent DFT-in-DFT embedding theory is applied to the HCN and FHF(-) molecules in conjunction with two different electron-proton correlation functionals and three different electronic exchange-correlation functionals. The results illustrate that this approach provides qualitatively accurate nuclear densities in a computationally tractable manner. The general theory is also easily extended to other types of partitioning schemes for multicomponent systems.

Multicomponent density functional theory embedding formulation

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

Culpitt, Tanner; Brorsen, Kurt R.; Pak, Michael V.

Multicomponent density functional theory (DFT) methods have been developed to treat two types of particles, such as electrons and nuclei, quantum mechanically at the same level. In the nuclear-electronic orbital (NEO) approach, all electrons and select nuclei, typically key protons, are treated quantum mechanically. For multicomponent DFT methods developed within the NEO framework, electron-proton correlation functionals based on explicitly correlated wavefunctions have been designed and used in conjunction with well-established electronic exchange-correlation functionals. Herein a general theory for multicomponent embedded DFT is developed to enable the accurate treatment of larger systems. In the general theory, the total electronic density ismore » separated into two subsystem densities, denoted as regular and special, and different electron-proton correlation functionals are used for these two electronic densities. In the specific implementation, the special electron density is defined in terms of spatially localized Kohn-Sham electronic orbitals, and electron-proton correlation is included only for the special electron density. The electron-proton correlation functional depends on only the special electron density and the proton density, whereas the electronic exchange-correlation functional depends on the total electronic density. This scheme includes the essential electron-proton correlation, which is a relatively local effect, as well as the electronic exchange-correlation for the entire system. This multicomponent DFT-in-DFT embedding theory is applied to the HCN and FHF{sup −} molecules in conjunction with two different electron-proton correlation functionals and three different electronic exchange-correlation functionals. The results illustrate that this approach provides qualitatively accurate nuclear densities in a computationally tractable manner. The general theory is also easily extended to other types of partitioning schemes for multicomponent systems.« less

Combining Density Functional Theory and Green's Function Theory: Range-Separated, Nonlocal, Dynamic, and Orbital-Dependent Hybrid Functional.

PubMed

Kananenka, Alexei A; Zgid, Dominika

2017-11-14

We present a rigorous framework which combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short- and long-range components. Short-range contribution to the total energy and exchange-correlation potential is provided by a density functional approximation, while the long-range contribution is calculated using an explicit many-body Green's function method. Such a hybrid results in a nonlocal, dynamic, and orbital-dependent exchange-correlation functional of a single-particle Green's function. In particular, we present a range-separated hybrid functional called srSVWN5-lrGF2 which combines the local-density approximation and the second-order Green's function theory. We illustrate that similarly to density functional approximations, the new functional is weakly basis-set dependent. Furthermore, it offers an improved description of the short-range dynamic correlation. The many-body contribution to the functional mitigates the many-electron self-interaction error present in many density functional approximations and provides a better description of molecular properties. Additionally, we illustrate that the new functional can be used to scale down the self-energy and, therefore, introduce an additional sparsity to the self-energy matrix that in the future can be exploited in calculations for large molecules or periodic systems.

Late Quaternary environmental change inferred from phytoliths and other soil-related proxies: Case studies from the central and southern Great Plains, USA

USGS Publications Warehouse

Cordova, C.E.; Johnson, W.C.; Mandel, R.D.; Palmer, M.W.

2011-01-01

This study investigates stable carbon isotopes (??13C), opal phytolith assemblages, burnt phytoliths, microscopic charcoal and Sporormiella spores from modern soils and paleosols in Kansas and Oklahoma. Grass and dicot phytoliths in combination with ??13C are used as proxies for reconstructing the structure of grasslands and woodlands. Burnt grass phytoliths and microscopic charcoal are evaluated as proxies for reconstructing paleofire incidence. Concentrations of the fungal spore Sporormiella are used as a proxy for assessing large herbivore activity. These proxies were tested on various modern grassland communities of the central and southern Great Plains, including areas with bison, cattle, and small herbivores, and areas under different fire frequencies.Opal phytolith assemblages and ??13C values show that before cal 11ka, C3 grasses and woody plants predominated in areas that today are dominated by C4 grasses. The origin of the shortgrass prairie dates back to about cal 10ka. The origin of the tallgrass prairie, however, is not clear as phytolith data show variable assemblages throughout the Holocene (mixed-grass, tallgrass, and tallgrass-woodland mosaic). Different proxies (burnt phytoliths vs. charcoal) reveal different fire frequencies, but it is apparent that microfossil evidence for fire incidence is closely related to the abundance of woody plants in the landscape.Before cal 12. ka, soils show somewhat elevated concentration of Sporormiella, but lower concentrations than the modern high-density bison and cattle grazing areas. Throughout the Holocene, Sporormiella frequencies are low, which suggests lower large ungulate densities and perhaps high mobility. ?? 2010 Elsevier B.V.

Accuracy and sampling error of two age estimation techniques using rib histomorphometry on a modern sample.

PubMed

García-Donas, Julieta G; Dyke, Jeffrey; Paine, Robert R; Nathena, Despoina; Kranioti, Elena F

2016-02-01

Most age estimation methods are proven problematic when applied in highly fragmented skeletal remains. Rib histomorphometry is advantageous in such cases; yet it is vital to test and revise existing techniques particularly when used in legal settings (Crowder and Rosella, 2007). This study tested Stout & Paine (1992) and Stout et al. (1994) histological age estimation methods on a Modern Greek sample using different sampling sites. Six left 4th ribs of known age and sex were selected from a modern skeletal collection. Each rib was cut into three equal segments. Two thin sections were acquired from each segment. A total of 36 thin sections were prepared and analysed. Four variables (cortical area, intact and fragmented osteon density and osteon population density) were calculated for each section and age was estimated according to Stout & Paine (1992) and Stout et al. (1994). The results showed that both methods produced a systemic underestimation of the individuals (to a maximum of 43 years) although a general improvement in accuracy levels was observed when applying the Stout et al. (1994) formula. There is an increase of error rates with increasing age with the oldest individual showing extreme differences between real age and estimated age. Comparison of the different sampling sites showed small differences between the estimated ages suggesting that any fragment of the rib could be used without introducing significant error. Yet, a larger sample should be used to confirm these results. Copyright © 2015 Elsevier Ltd and Faculty of Forensic and Legal Medicine. All rights reserved.

Exact conditions on the temperature dependence of density functionals

DOE PAGES

Burke, K.; Smith, J. C.; Grabowski, P. E.; ...

2016-05-15

Universal exact conditions guided the construction of most ground-state density functional approximations in use today. Here, we derive the relation between the entropy and Mermin free energy density functionals for thermal density functional theory. Both the entropy and sum of kinetic and electron-electron repulsion functionals are shown to be monotonically increasing with temperature, while the Mermin functional is concave downwards. Analogous relations are found for both exchange and correlation. The importance of these conditions is illustrated in two extremes: the Hubbard dimer and the uniform gas.

Long-range corrected density functional through the density matrix expansion based semilocal exchange hole.

PubMed

Patra, Bikash; Jana, Subrata; Samal, Prasanjit

2018-03-28

The exchange hole, which is one of the principal constituents of the density functional formalism, can be used to design accurate range-separated hybrid functionals in association with appropriate correlation. In this regard, the exchange hole derived from the density matrix expansion has gained attention due to its fulfillment of some of the desired exact constraints. Thus, the new long-range corrected density functional proposed here combines the meta generalized gradient approximation level exchange functional designed from the density matrix expansion based exchange hole coupled with the ab initio Hartree-Fock exchange through the range separation of the Coulomb interaction operator using the standard error function technique. Then, in association with the Lee-Yang-Parr correlation functional, the assessment and benchmarking of the above newly constructed range-separated functional with various well-known test sets shows its reasonable performance for a broad range of molecular properties, such as thermochemistry, non-covalent interaction and barrier heights of the chemical reactions.

Beyond Kohn-Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory.

PubMed

Gao, Jiali; Grofe, Adam; Ren, Haisheng; Bao, Peng

2016-12-15

A multistate density functional theory (MSDFT) is presented in which the energies and densities for the ground and excited states are treated on the same footing using multiconfigurational approaches. The method can be applied to systems with strong correlation and to correctly describe the dimensionality of the conical intersections between strongly coupled dissociative potential energy surfaces. A dynamic-then-static framework for treating electron correlation is developed to first incorporate dynamic correlation into contracted state functions through block-localized Kohn-Sham density functional theory (KSDFT), followed by diagonalization of the effective Hamiltonian to include static correlation. MSDFT can be regarded as a hybrid of wave function and density functional theory. The method is built on and makes use of the current approximate density functional developed in KSDFT, yet it retains its computational efficiency to treat strongly correlated systems that are problematic for KSDFT but too large for accurate WFT. The results presented in this work show that MSDFT can be applied to photochemical processes involving conical intersections.

Modernization of the automation control system of technological processes at the preparation plant in the conditions of technical re-equipment

NASA Astrophysics Data System (ADS)

Lyakhovets, M. V.; Wenger, K. G.; Myshlyaev, L. P.; Shipunov, M. V.; Grachev, V. V.; Melkozerov, M. Yu; Fairoshin, Sh A.

2018-05-01

The experience of modernization of the automation control system of technological processes at the preparation plant under the conditions of technical re-equipment of the preparation plant “Barzasskoye Tovarischestvo” LLC (Berezovsky) is considered. The automated process control systems (APCS), the modernization goals and the ways to achieve them are indicated, the main subsystems of the integrated APCS are presented, the enlarged functional and technical structure of the upgraded system is given. The procedure for commissioning an upgraded system is described.

Late Holocene Coral Growth Records from the Southeast Florida Continental Reef Tract, USA

NASA Astrophysics Data System (ADS)

Modys, A.; Oleinik, A. E.; Manzello, D.; Enochs, I.; Kolodziej, G.; Carroll, R. J.

2017-12-01

The southeast Florida continental reef tract provides a unique opportunity to examine the past and present response of marginal coral reefs to environmental and climatic change. Here we compare growth records of radiometrically dated late Holocene (3.1 to 1.9 ka) and modern corals using cores extracted from the common reef-building coral species Pseudodiploria strigosa. In 2015 and 2016, a total of 4 modern and 5 subfossil cores were collected from two shallow-water sites (3.0 and 4.5 m depths) on the nearshore ridge complex (NRC) offshore northern Broward County, Florida. Using 3-D computerized tomography, skeletal extension rates were estimated from the thickness of high- and low-density growth bands and combined with density measurements to yield calcification rates. Our results indicate that mean linear extension, density, and calcification were significantly lower in the late Holocene corals (0.52±0.01 cm yr-1; 1.05±0.02 g cm-3; 0.55±0.01 g cm-2 yr-1) compared to today (0.64±0.02 cm yr-1; 1.20±0.02 g cm-3; 0.78±0.04 g cm-2 yr-1), despite shallower local water depths in the late Holocene. Based on the radiometric ages and presence of distinct burial notches on the subfossil corals, we suggest that late Holocene P. strigosa growth at this site was potentially suppressed by reduced sea surface temperatures (SSTs) and/or increased burial compared to present conditions.

On extending Kohn-Sham density functionals to systems with fractional number of electrons.

PubMed

Li, Chen; Lu, Jianfeng; Yang, Weitao

2017-06-07

We analyze four ways of formulating the Kohn-Sham (KS) density functionals with a fractional number of electrons, through extending the constrained search space from the Kohn-Sham and the generalized Kohn-Sham (GKS) non-interacting v-representable density domain for integer systems to four different sets of densities for fractional systems. In particular, these density sets are (I) ensemble interacting N-representable densities, (II) ensemble non-interacting N-representable densities, (III) non-interacting densities by the Janak construction, and (IV) non-interacting densities whose composing orbitals satisfy the Aufbau occupation principle. By proving the equivalence of the underlying first order reduced density matrices associated with these densities, we show that sets (I), (II), and (III) are equivalent, and all reduce to the Janak construction. Moreover, for functionals with the ensemble v-representable assumption at the minimizer, (III) reduces to (IV) and thus justifies the previous use of the Aufbau protocol within the (G)KS framework in the study of the ground state of fractional electron systems, as defined in the grand canonical ensemble at zero temperature. By further analyzing the Aufbau solution for different density functional approximations (DFAs) in the (G)KS scheme, we rigorously prove that there can be one and only one fractional occupation for the Hartree Fock functional, while there can be multiple fractional occupations for general DFAs in the presence of degeneracy. This has been confirmed by numerical calculations using the local density approximation as a representative of general DFAs. This work thus clarifies important issues on density functional theory calculations for fractional electron systems.

Functional thermo-dynamics: a generalization of dynamic density functional theory to non-isothermal situations.

PubMed

Anero, Jesús G; Español, Pep; Tarazona, Pedro

2013-07-21

We present a generalization of Density Functional Theory (DFT) to non-equilibrium non-isothermal situations. By using the original approach set forth by Gibbs in his consideration of Macroscopic Thermodynamics (MT), we consider a Functional Thermo-Dynamics (FTD) description based on the density field and the energy density field. A crucial ingredient of the theory is an entropy functional, which is a concave functional. Therefore, there is a one to one connection between the density and energy fields with the conjugate thermodynamic fields. The connection between the three levels of description (MT, DFT, FTD) is clarified through a bridge theorem that relates the entropy of different levels of description and that constitutes a generalization of Mermin's theorem to arbitrary levels of description whose relevant variables are connected linearly. Although the FTD level of description does not provide any new information about averages and correlations at equilibrium, it is a crucial ingredient for the dynamics in non-equilibrium states. We obtain with the technique of projection operators the set of dynamic equations that describe the evolution of the density and energy density fields from an initial non-equilibrium state towards equilibrium. These equations generalize time dependent density functional theory to non-isothermal situations. We also present an explicit model for the entropy functional for hard spheres.

Intra-individual metameric variation expressed at the enamel-dentine junction of lower post-canine dentition of South African fossil hominins and modern humans.

PubMed

Pan, Lei; Thackeray, John Francis; Dumoncel, Jean; Zanolli, Clément; Oettlé, Anna; de Beer, Frikkie; Hoffman, Jakobus; Duployer, Benjamin; Tenailleau, Christophe; Braga, José

2017-08-01

The aim of this study is to compare the degree and patterning of inter- and intra-individual metameric variation in South African australopiths, early Homo and modern humans. Metameric variation likely reflects developmental and taxonomical issues, and could also be used to infer ecological and functional adaptations. However, its patterning along the early hominin postcanine dentition, particularly among South African fossil hominins, remains unexplored. Using microfocus X-ray computed tomography (µXCT) and geometric morphometric tools, we studied the enamel-dentine junction (EDJ) morphology and we investigated the intra- and inter-individual EDJ metameric variation among eight australopiths and two early Homo specimens from South Africa, as well as 32 modern humans. Along post-canine dentition, shape changes between metameres represented by relative positions and height of dentine horns, outlines of the EDJ occlusal table are reported in modern and fossil taxa. Comparisons of EDJ mean shapes and multivariate analyses reveal substantial variation in the direction and magnitude of metameric shape changes among taxa, but some common trends can be found. In modern humans, both the direction and magnitude of metameric shape change show increased variability in M 2 -M 3 compared to M 1 -M 2 . Fossil specimens are clustered together showing similar magnitudes of shape change. Along M 2 -M 3 , the lengths of their metameric vectors are not as variable as those of modern humans, but they display considerable variability in the direction of shape change. The distalward increase of metameric variation along the modern human molar row is consistent with the odontogenetic models of molar row structure (inhibitory cascade model). Though much remains to be tested, the variable trends and magnitudes in metamerism in fossil hominins reported here, together with differences in the scale of shape change between modern humans and fossil hominins may provide valuable information regarding functional morphology and developmental processes in fossil species. © 2017 Wiley Periodicals, Inc.

Universal functions of nuclear proximity potential for Skyrme nucleus-nucleus interaction in a semiclassical approach

NASA Astrophysics Data System (ADS)

Gupta, Raj K.; Singh, Dalip; Kumar, Raj; Greiner, Walter

2009-07-01

The universal function of the nuclear proximity potential is obtained for the Skyrme nucleus-nucleus interaction in the semiclassical extended Thomas-Fermi (ETF) approach. This is obtained as a sum of the spin-orbit-density-independent and spin-orbit-density-dependent parts of the Hamiltonian density, since the two terms behave differently, the spin-orbit-density-independent part mainly attractive and the spin-orbit-density-dependent part mainly repulsive. The semiclassical expansions of kinetic energy density and spin-orbit density are allowed up to second order, and the two-parameter Fermi density, with its parameters fitted to experiments, is used for the nuclear density. The universal functions or the resulting nuclear proximity potential reproduce the 'exact' Skyrme nucleus-nucleus interaction potential in the semiclassical approach, within less than ~1 MeV of difference, both at the maximum attraction and in the surface region. An application of the resulting interaction potential to fusion excitation functions shows clearly that the parameterized universal functions of nuclear proximity potential substitute completely the 'exact' potential in the Skyrme energy density formalism based on the semiclassical ETF method, including also the modifications of interaction barriers at sub-barrier energies in terms of modifying the constants of the universal functions.

The phylogenomic roots of modern biochemistry: origins of proteins, cofactors and protein biosynthesis.

PubMed

Caetano-Anollés, Gustavo; Kim, Kyung Mo; Caetano-Anollés, Derek

2012-02-01

The complexity of modern biochemistry developed gradually on early Earth as new molecules and structures populated the emerging cellular systems. Here, we generate a historical account of the gradual discovery of primordial proteins, cofactors, and molecular functions using phylogenomic information in the sequence of 420 genomes. We focus on structural and functional annotations of the 54 most ancient protein domains. We show how primordial functions are linked to folded structures and how their interaction with cofactors expanded the functional repertoire. We also reveal protocell membranes played a crucial role in early protein evolution and show translation started with RNA and thioester cofactor-mediated aminoacylation. Our findings allow elaboration of an evolutionary model of early biochemistry that is firmly grounded in phylogenomic information and biochemical, biophysical, and structural knowledge. The model describes how primordial α-helical bundles stabilized membranes, how these were decorated by layered arrangements of β-sheets and α-helices, and how these arrangements became globular. Ancient forms of aminoacyl-tRNA synthetase (aaRS) catalytic domains and ancient non-ribosomal protein synthetase (NRPS) modules gave rise to primordial protein synthesis and the ability to generate a code for specificity in their active sites. These structures diversified producing cofactor-binding molecular switches and barrel structures. Accretion of domains and molecules gave rise to modern aaRSs, NRPS, and ribosomal ensembles, first organized around novel emerging cofactors (tRNA and carrier proteins) and then more complex cofactor structures (rRNA). The model explains how the generation of protein structures acted as scaffold for nucleic acids and resulted in crystallization of modern translation.

The Mitonuclear Dimension of Neanderthal and Denisovan Ancestry in Modern Human Genomes

PubMed Central

Sharbrough, Joel; Havird, Justin C.; Noe, Gregory R.; Warren, Jessica M.

2017-01-01

Abstract Some human populations interbred with Neanderthals and Denisovans, resulting in substantial contributions to modern-human genomes. Therefore, it is now possible to use genomic data to investigate mechanisms that shaped historical gene flow between humans and our closest hominin relatives. More generally, in eukaryotes, mitonuclear interactions have been argued to play a disproportionate role in generating reproductive isolation. There is no evidence of mtDNA introgression into modern human populations, which means that all introgressed nuclear alleles from archaic hominins must function on a modern-human mitochondrial background. Therefore, mitonuclear interactions are also potentially relevant to hominin evolution. We performed a detailed accounting of mtDNA divergence among hominin lineages and used population-genomic data to test the hypothesis that mitonuclear incompatibilities have preferentially restricted the introgression of nuclear genes with mitochondrial functions. We found a small but significant underrepresentation of introgressed Neanderthal alleles at such nuclear loci. Structural analyses of mitochondrial enzyme complexes revealed that these effects are unlikely to be mediated by physically interacting sites in mitochondrial and nuclear gene products. We did not detect any underrepresentation of introgressed Denisovan alleles at mitochondrial-targeted loci, but this may reflect reduced power because locus-specific estimates of Denisovan introgression are more conservative. Overall, we conclude that genes involved in mitochondrial function may have been subject to distinct selection pressures during the history of introgression from archaic hominins but that mitonuclear incompatibilities have had, at most, a small role in shaping genome-wide introgression patterns, perhaps because of limited functional divergence in mtDNA and interacting nuclear genes. PMID:28854627

Spatial patterns of modern period human-caused fire occurrence in the Missouri Ozark Highlands

Treesearch

Jian Yang; Hong S. Healy; Stephen R. Shifley; Eric J. Gustafson

2007-01-01

The spatial pattern of forest fire locations is important in the study of the dynamics of fire disturbance. In this article we used a spatial point process modeling approach to quantitatively study the effects of land cover, topography, roads, municipalities, ownership, and population density on fire occurrence reported between 1970 and 2002 in the Missouri Ozark...

Modern Display Technologies for Airborne Applications.

DTIC Science & Technology

1983-04-01

the case of LED head-down direct view displays, this requires that special attention be paid to the optical filtering , the electrical drive/address...effectively attenuates the LED specular reflectance component, the colour and neutral density filtering attentuate the diffuse component and the... filter techniques are planned for use with video, multi- colour and advanced versions of numeric, alphanumeric and graphic displays; this technique

Double-hybrid density-functional theory with meta-generalized-gradient approximations

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

Souvi, Sidi M. O., E-mail: sidi.souvi@irsn.fr; Sharkas, Kamal; Toulouse, Julien, E-mail: julien.toulouse@upmc.fr

2014-02-28

We extend the previously proposed one-parameter double-hybrid density-functional theory [K. Sharkas, J. Toulouse, and A. Savin, J. Chem. Phys. 134, 064113 (2011)] to meta-generalized-gradient-approximation (meta-GGA) exchange-correlation density functionals. We construct several variants of one-parameter double-hybrid approximations using the Tao-Perdew-Staroverov-Scuseria (TPSS) meta-GGA functional and test them on test sets of atomization energies and reaction barrier heights. The most accurate variant uses the uniform coordinate scaling of the density and of the kinetic energy density in the correlation functional, and improves over both standard Kohn-Sham TPSS and second-order Møller-Plesset calculations.

Computational studies on scattering of radio frequency waves by density filaments in fusion plasmas

NASA Astrophysics Data System (ADS)

Ioannidis, Zisis C.; Ram, Abhay K.; Hizanidis, Kyriakos; Tigelis, Ioannis G.

2017-10-01

In modern magnetic fusion devices, such as tokamaks and stellarators, radio frequency (RF) waves are commonly used for plasma heating and current profile control, as well as for certain diagnostics. The frequencies of the RF waves range from ion cyclotron frequency to the electron cyclotron frequency. The RF waves are launched from structures, like waveguides and current straps, placed near the wall in a very low density, tenuous plasma region of a fusion device. The RF electromagnetic fields have to propagate through this scrape-off layer before coupling power to the core of the plasma. The scrape-off layer is characterized by turbulent plasmas fluctuations and by blobs and filaments. The variations in the edge density due to these fluctuations and filaments can affect the propagation characteristics of the RF waves—changes in density leading to regions with differing plasma permittivity. Analytical full-wave theories have shown that scattering by blobs and filaments can alter the RF power flow into the core of the plasma in a variety of ways, such as through reflection, refraction, diffraction, and shadowing [see, for example, Ram and Hizanidis, Phys. Plasmas 23, 022504 (2016), and references therein]. There are changes in the wave vectors and the distribution of power-scattering leading to coupling of the incident RF wave to other plasma waves, side-scattering, surface waves, and fragmentation of the Poynting flux in the direction towards the core. However, these theoretical models are somewhat idealized. In particular, it is assumed that there is step-function discontinuity in the density between the plasma inside the filament and the background plasma. In this paper, results from numerical simulations of RF scattering by filaments using a commercial full-wave code are described. The filaments are taken to be cylindrical with the axis of the cylinder aligned along the direction of the ambient magnetic field. The plasma inside and outside the filament is assumed to be cold. There are three primary objectives of these studies. The first objective is to validate the numerical simulations by comparing with the analytical results for the same plasma description—a step-function discontinuity in density. A detailed comparison of the Poynting flux shows that numerical simulations lead to the same results as those from the theoretical model. The second objective is to extend the simulations to take into account a smooth transition in density from the background plasma to the interior of the filament. The ensuing comparison shows that the deviations from the results of the theoretical model are quite small. The third objective is to consider the scattering process for situations well beyond a reasonable theoretical analysis. This includes scattering off multiple filaments with different densities and sizes. Simulations for these complex arrangements of filaments show that, in spite of the obvious limitations, the essential physics of RF scattering is captured by the analytical theory for a single filament.

Magnetic and gravity constraints on forearc upper crustal structure and composition, offshore northeast Japan

USGS Publications Warehouse

Finn, C.

1994-01-01

Marine magnetic and gravity data from the northeast Japan forearc offer insight to the subsurface structure, density and magnetization from which geologic interpretations and tectonic reconstructions can be made. Positive marine magnetic anomalies, on-land geology, drill hole data, and 2-1/2-dimensional models reveal that Kitakami plutons and possibly their associated volcanic rocks constitute part of the modern forearc basement and lie 100-150 km further east than previously thought. A method to create magnetization and density contrast maps was employed to produce a three-dimensional picture of the forearc basement rock properties averaged over a 14-km thickness. -Author

The force distribution probability function for simple fluids by density functional theory.

PubMed

Rickayzen, G; Heyes, D M

2013-02-28

Classical density functional theory (DFT) is used to derive a formula for the probability density distribution function, P(F), and probability distribution function, W(F), for simple fluids, where F is the net force on a particle. The final formula for P(F) ∝ exp(-AF(2)), where A depends on the fluid density, the temperature, and the Fourier transform of the pair potential. The form of the DFT theory used is only applicable to bounded potential fluids. When combined with the hypernetted chain closure of the Ornstein-Zernike equation, the DFT theory for W(F) agrees with molecular dynamics computer simulations for the Gaussian and bounded soft sphere at high density. The Gaussian form for P(F) is still accurate at lower densities (but not too low density) for the two potentials, but with a smaller value for the constant, A, than that predicted by the DFT theory.

Single-particle energies and density of states in density functional theory

NASA Astrophysics Data System (ADS)

van Aggelen, H.; Chan, G. K.-L.

2015-07-01

Time-dependent density functional theory (TD-DFT) is commonly used as the foundation to obtain neutral excited states and transition weights in DFT, but does not allow direct access to density of states and single-particle energies, i.e. ionisation energies and electron affinities. Here we show that by extending TD-DFT to a superfluid formulation, which involves operators that break particle-number symmetry, we can obtain the density of states and single-particle energies from the poles of an appropriate superfluid response function. The standard Kohn- Sham eigenvalues emerge as the adiabatic limit of the superfluid response under the assumption that the exchange- correlation functional has no dependence on the superfluid density. The Kohn- Sham eigenvalues can thus be interpreted as approximations to the ionisation energies and electron affinities. Beyond this approximation, the formalism provides an incentive for creating a new class of density functionals specifically targeted at accurate single-particle eigenvalues and bandgaps.

White spotting variant (Wv) mouse as an experimental model for ovarian aging and menopausal biology

PubMed Central

Smith, Elizabeth R.; Yeasky, Toni; Wei, Jain Qin; Miki, Roberto A.; Cai, Kathy Q.; Smedberg, Jennifer L.; Yang, Wan-Lin; Xu, Xiang-Xi

2011-01-01

Objective Menopause is a unique phenomenon in modern women, as most mammalian species possess a reproductive period comparable to their lifespan. Menopause is caused by the depletion of germ cell-containing ovarian follicles, and in laboratory studies is usually modeled in animals in which the ovarian function is removed by ovariectomy or chemical poisoning of the germ cells. Our objective was to explore and characterize the white spotting variant (Wv) mice that have reduced ovarian germ cell abundance, a result of a point mutation in the c-kit gene that decreases the kinase activity, as a genetic model for use in menopausal studies. Methods Physiological and morphological features associated with menopause were determined in female Wv/Wv mice compared to age-matched wildtype controls. Immunohistochemistry was used to evaluate the presence and number of follicles in paraffin-embedded ovaries. Bone density and body composition were evaluated using the PIXImus X-ray densitometer, and lipids, calcium, and hormone levels were determined in serum using antigen-specific EIAs. Heart and body weight were measured, and cardiac function was evaluated by transthoracic echocardiography. Results The ovaries of the Wv/Wv females have a greatly reduced number of normal germ cells at birth compared to wildtype mice. The remaining follicles are depleted by around 2 months, and the ovaries develop benign epithelial lesions that resemble morphological changes that occur during ovarian aging, whereas a normal mouse ovary has numerous follicles at all stages of development and retains some follicles even in advanced age. Wv mice have elevated plasma gonadotrophins and reduced estrogen and progesterone levels, a significant reduction in bone mass density, and elevated serum cholesterol and lipoprotein levels. Moreover, the Wv female mice have enlarged hearts and reduced cardiac function. Conclusions The reduction of c-kit activity in Wv mice leads to a substantially diminished follicular endowment in newborn mice and premature depletion of follicles in young mice, though the mutant females have a normal lifespan after cessation of ovarian function. The Wv female mice exhibit consistent physiological changes that resemble common features of postmenopausal women. These alterations include follicle depletion, morphological aging of the ovary, altered serum levels of cholesterol, gonadotropins, and steroid hormones, decreased bone density, and reduced cardiac function. These changes were not observed in male mice, either age-matched male Wv/Wv or WT mice, and are unlikely caused by global loss of c-kit function. The Wv mouse may be a genetic, intact-ovary model that mimics closely the phenotypes of human menopause to be used for further studies to understand mechanisms of menopausal biology. PMID:22228319

State of Modern Measurement Approaches in Social Work Research Literature

ERIC Educational Resources Information Center

Unick, George J.; Stone, Susan

2010-01-01

The need to develop measures that tap into constructs of interest to social work, refine existing measures, and ensure that measures function adequately across diverse populations of interest is critical. Item response theory (IRT) is a modern measurement approach that is increasingly seen as an essential tool in a number of allied professions.…

Advanced Architectures for Modern Weather/Multifunction Radars

DTIC Science & Technology

2017-03-01

Advanced Architectures for Modern Weather /Multifunction Radars Caleb Fulton The University of Oklahoma Advanced Radar Research Center Norman...and all of them are addressing the need to lower cost while improving beamforming flexibility in future weather radar systems that will be tasked...with multiple non- weather functions. Keywords: Phased arrays, digital beamforming, multifunction radar. Introduction and Overview As the performance

Small Atomic Orbital Basis Set First‐Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources

PubMed Central

Sure, Rebecca; Brandenburg, Jan Gerit

2015-01-01

Abstract In quantum chemical computations the combination of Hartree–Fock or a density functional theory (DFT) approximation with relatively small atomic orbital basis sets of double‐zeta quality is still widely used, for example, in the popular B3LYP/6‐31G* approach. In this Review, we critically analyze the two main sources of error in such computations, that is, the basis set superposition error on the one hand and the missing London dispersion interactions on the other. We review various strategies to correct those errors and present exemplary calculations on mainly noncovalently bound systems of widely varying size. Energies and geometries of small dimers, large supramolecular complexes, and molecular crystals are covered. We conclude that it is not justified to rely on fortunate error compensation, as the main inconsistencies can be cured by modern correction schemes which clearly outperform the plain mean‐field methods. PMID:27308221

Petascale supercomputing to accelerate the design of high-temperature alloys

DOE PAGES

Shin, Dongwon; Lee, Sangkeun; Shyam, Amit; ...

2017-10-25

Recent progress in high-performance computing and data informatics has opened up numerous opportunities to aid the design of advanced materials. Herein, we demonstrate a computational workflow that includes rapid population of high-fidelity materials datasets via petascale computing and subsequent analyses with modern data science techniques. We use a first-principles approach based on density functional theory to derive the segregation energies of 34 microalloying elements at the coherent and semi-coherent interfaces between the aluminium matrix and the θ'-Al 2Cu precipitate, which requires several hundred supercell calculations. We also perform extensive correlation analyses to identify materials descriptors that affect the segregation behaviourmore » of solutes at the interfaces. Finally, we show an example of leveraging machine learning techniques to predict segregation energies without performing computationally expensive physics-based simulations. As a result, the approach demonstrated in the present work can be applied to any high-temperature alloy system for which key materials data can be obtained using high-performance computing.« less

Vortex Chain in a Resonantly Pumped Polariton Superfluid

PubMed Central

Boulier, T.; Terças, H.; Solnyshkov, D. D.; Glorieux, Q.; Giacobino, E.; Malpuech, G.; Bramati, A.

2015-01-01

Exciton-polaritons are light-matter mixed states interacting via their exciton fraction. They can be excited, manipulated, and detected using all the versatile techniques of modern optics. An exciton-polariton gas is therefore a unique platform to study out-of-equilibrium interacting quantum fluids. In this work, we report the formation of a ring-shaped array of same sign vortices after injection of angular momentum in a polariton superfluid. The angular momentum is injected by a ℓ = 8 Laguerre-Gauss beam. In the linear regime, a spiral interference pattern containing phase defects is visible. In the nonlinear (superfluid) regime, the interference disappears and eight vortices appear, minimizing the energy while conserving the quantized angular momentum. The radial position of the vortices evolves in the region between the two pumps as a function of the density. Hydrodynamic instabilities resulting in the spontaneous nucleation of vortex-antivortex pairs when the system size is sufficiently large confirm that the vortices are not constrained by interference when nonlinearities dominate the system. PMID:25784592

Exceptionally well-preserved Cretaceous microfossils reveal new biomineralization styles.

PubMed

Wendler, Jens E; Bown, Paul

2013-01-01

Calcareous microplankton shells form the dominant components of ancient and modern pelagic sea-floor carbonates and are widely used in palaeoenvironmental reconstructions. The efficacy of these applications, however, is dependent upon minimal geochemical alteration during diagenesis, but these modifying processes are poorly understood. Here we report on new biomineralization architectures of previously unsuspected complexity in calcareous cell-wall coverings of extinct dinoflagellates (pithonellids) from a Tanzanian microfossil-lagerstätte. These Cretaceous 'calcispheres' have previously been considered biomineralogically unremarkable but our new observations show that the true nature of these tests has been masked by recrystallization. The pristine Tanzanian fossils are formed from fibre-like crystallites and show archeopyles and exquisitely constructed opercula, demonstrating the dinoflagellate affinity of pithonellids, which has long been uncertain. The interwoven fibre-like structures provide strength and flexibility enhancing the protective function of these tests. The low-density wall fabrics may represent specific adaptation for oceanic encystment life cycles, preventing the cells from rapid sinking.

Quantum chemical methods for the investigation of photoinitiated processes in biological systems: theory and applications.

PubMed

Dreuw, Andreas

2006-11-13

With the advent of modern computers and advances in the development of efficient quantum chemical computer codes, the meaningful computation of large molecular systems at a quantum mechanical level became feasible. Recent experimental effort to understand photoinitiated processes in biological systems, for instance photosynthesis or vision, at a molecular level also triggered theoretical investigations in this field. In this Minireview, standard quantum chemical methods are presented that are applicable and recently used for the calculation of excited states of photoinitiated processes in biological molecular systems. These methods comprise configuration interaction singles, the complete active space self-consistent field method, and time-dependent density functional theory and its variants. Semiempirical approaches are also covered. Their basic theoretical concepts and mathematical equations are briefly outlined, and their properties and limitations are discussed. Recent successful applications of the methods to photoinitiated processes in biological systems are described and theoretical tools for the analysis of excited states are presented.

A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers.

PubMed

Reimers, Jeffrey R; Panduwinata, Dwi; Visser, Johan; Chin, Yiing; Tang, Chunguang; Goerigk, Lars; Ford, Michael J; Sintic, Maxine; Sum, Tze-Jing; Coenen, Michiel J J; Hendriksen, Bas L M; Elemans, Johannes A A W; Hush, Noel S; Crossley, Maxwell J

2015-11-10

Modern quantum chemical electronic structure methods typically applied to localized chemical bonding are developed to predict atomic structures and free energies for meso-tetraalkylporphyrin self-assembled monolayer (SAM) polymorph formation from organic solution on highly ordered pyrolytic graphite surfaces. Large polymorph-dependent dispersion-induced substrate-molecule interactions (e.g., -100 kcal mol(-1) to -150 kcal mol(-1) for tetratrisdecylporphyrin) are found to drive SAM formation, opposed nearly completely by large polymorph-dependent dispersion-induced solvent interactions (70-110 kcal mol(-1)) and entropy effects (25-40 kcal mol(-1) at 298 K) favoring dissolution. Dielectric continuum models of the solvent are used, facilitating consideration of many possible SAM polymorphs, along with quantum mechanical/molecular mechanical and dispersion-corrected density functional theory calculations. These predict and interpret newly measured and existing high-resolution scanning tunnelling microscopy images of SAM structure, rationalizing polymorph formation conditions. A wide range of molecular condensed matter properties at room temperature now appear suitable for prediction and analysis using electronic structure calculations.

Petascale supercomputing to accelerate the design of high-temperature alloys

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

Shin, Dongwon; Lee, Sangkeun; Shyam, Amit

Recent progress in high-performance computing and data informatics has opened up numerous opportunities to aid the design of advanced materials. Herein, we demonstrate a computational workflow that includes rapid population of high-fidelity materials datasets via petascale computing and subsequent analyses with modern data science techniques. We use a first-principles approach based on density functional theory to derive the segregation energies of 34 microalloying elements at the coherent and semi-coherent interfaces between the aluminium matrix and the θ'-Al 2Cu precipitate, which requires several hundred supercell calculations. We also perform extensive correlation analyses to identify materials descriptors that affect the segregation behaviourmore » of solutes at the interfaces. Finally, we show an example of leveraging machine learning techniques to predict segregation energies without performing computationally expensive physics-based simulations. As a result, the approach demonstrated in the present work can be applied to any high-temperature alloy system for which key materials data can be obtained using high-performance computing.« less

Chemical control of orbital polarization in artificially structured transition-metal oxides: La2NiXO6 (X=B,Al,Ga,In) from first principles

NASA Astrophysics Data System (ADS)

Han, M. J.; Marianetti, C. A.; Millis, A. J.

2010-10-01

The application of modern layer-by-layer growth techniques to transition-metal oxide materials raises the possibility of creating new classes of materials with rationally designed correlated electron properties. An important step toward this goal is the demonstration that electronic structure can be controlled by atomic composition. In compounds with partially occupied transition-metal d shells, one important aspect of the electronic structure is the relative occupancy of different d orbitals. Previous work has established that strain and quantum confinement can be used to influence orbital occupancy. In this paper we demonstrate a different modality for orbital control in transition-metal oxide heterostructures, using density-functional band calculations supplemented by a tight-binding analysis to show that the choice of nontransition-metal counterion X in transition-metal oxide heterostructures composed of alternating LaNiO3 and LaXO3 units strongly affects orbital occupancy, changing the magnitude and in some cases the sign of the orbital polarization.

Finite-size correction scheme for supercell calculations in Dirac-point two-dimensional materials.

PubMed

Rocha, C G; Rocha, A R; Venezuela, P; Garcia, J H; Ferreira, M S

2018-06-19

Modern electronic structure calculations are predominantly implemented within the super cell representation in which unit cells are periodically arranged in space. Even in the case of non-crystalline materials, defect-embedded unit cells are commonly used to describe doped structures. However, this type of computation becomes prohibitively demanding when convergence rates are sufficiently slow and may require calculations with very large unit cells. Here we show that a hitherto unexplored feature displayed by several 2D materials may be used to achieve convergence in formation- and adsorption-energy calculations with relatively small unit-cell sizes. The generality of our method is illustrated with Density Functional Theory calculations for different 2D hosts doped with different impurities, all of which providing accuracy levels that would otherwise require enormously large unit cells. This approach provides an efficient route to calculating the physical properties of 2D systems in general but is particularly suitable for Dirac-point materials doped with impurities that break their sublattice symmetry.

Large eddy simulations and direct numerical simulations of high speed turbulent reacting flows

NASA Technical Reports Server (NTRS)

Givi, P.; Madnia, C. K.; Steinberger, C. J.; Frankel, S. H.

1992-01-01

The basic objective of this research is to extend the capabilities of Large Eddy Simulations (LES) and Direct Numerical Simulations (DNS) for the computational analyses of high speed reacting flows. In the efforts related to LES, we were primarily involved with assessing the performance of the various modern methods based on the Probability Density Function (PDF) methods for providing closures for treating the subgrid fluctuation correlations of scalar quantities in reacting turbulent flows. In the work on DNS, we concentrated on understanding some of the relevant physics of compressible reacting flows by means of statistical analysis of the data generated by DNS of such flows. In the research conducted in the second year of this program, our efforts focused on the modeling of homogeneous compressible turbulent flows by PDF methods, and on DNS of non-equilibrium reacting high speed mixing layers. Some preliminary work is also in progress on PDF modeling of shear flows, and also on LES of such flows.

Experiment to Characterize Aircraft Volatile Aerosol and Trace-Species Emissions (EXCAVATE)

NASA Technical Reports Server (NTRS)

Anderson, B. E.; Branham, H.-S.; Hudgins, C. H.; Plant, J. V.; Ballenthin, J. O.; Miller, T. M.; Viggiano, A. A.; Blake, D. R.; Boudries, H.; Canagaratna, M.

2005-01-01

The Experiment to Characterize Aircraft Volatile and Trace Species Emissions (EXCAVATE) was conducted at Langley Research Center (LaRC) in January 2002 and focused upon assaying the production of aerosols and aerosol precursors by a modern commercial aircraft, the Langley B757, during ground-based operation. Remaining uncertainty in the postcombustion fate of jet fuel sulfur contaminants, the need for data to test new theories of particle formation and growth within engine exhaust plumes, and the need for observations to develop air quality models for predicting pollution levels in airport terminal areas were the primary factors motivating the experiment. NASA's Atmospheric Effects of Aviation Project (AEAP) and the Ultra Effect Engine Technology (UEET) Program sponsored the experiment which had the specific objectives of determining ion densities; the fraction of fuel S converted from S(IV) to S(VI); the concentration and speciation of volatile aerosols and black carbon; and gas-phase concentrations of long-chain hydrocarbon and PAH species, all as functions of engine power, fuel composition, and plume age.

Completing the nuclear reaction puzzle of the nucleosynthesis of Mo 92

DOE PAGES

Tveten, G. M.; Spyrou, A.; Schwengner, R.; ...

2016-08-22

One of the greatest questions for modern physics to address is how elements heavier than iron are created in extreme astrophysical environments. A particularly challenging part of that question is the creation of the so-called p-nuclei, which are believed to be mainly produced in some types of supernovae. Here, the lack of needed nuclear data presents an obstacle in nailing down the precise site and astrophysical conditions. In this work, we present for the first time measurements on the nuclear level density and average γ strength function of 92Mo. State-of-the-art p-process calculations systematically underestimate the observed solar abundance of thismore » isotope. Our data provide stringent constraints on the 91Nb(p,γ) 92Mo reaction rate, which is the last unmeasured reaction in the nucleosynthesis puzzle of 92Mo. Based on our results, we conclude that the 92Mo abundance anomaly is not due to the nuclear physics input to astrophysical model calculations.« less

Evaluation of van der Waals density functionals for layered materials

NASA Astrophysics Data System (ADS)

Tawfik, Sherif Abdulkader; Gould, Tim; Stampfl, Catherine; Ford, Michael J.

2018-03-01

In 2012, Björkman et al. posed the question "Are we van der Waals ready?" [T. Björkman et al., J. Phys.: Condens. Matter 24, 424218 (2012), 10.1088/0953-8984/24/42/424218] about the ability of ab initio modeling to reproduce van der Waals (vdW) dispersion forces in layered materials. The answer at that time was no, however. Here we report on a new generation of vdW dispersion models and show that one, i.e., the fractionally ionic atom theory with many-body dispersions, offers close to quantitative predictions for layered structures. Furthermore, it does so from a qualitatively correct picture of dispersion forces. Other methods, such as D3 and optB88vdW, also work well, albeit with some exceptions. We thus argue that we are nearly vdW ready and that some modern dispersion methods are accurate enough to be used for nanomaterial prediction, albeit with some caution required.

Petascale supercomputing to accelerate the design of high-temperature alloys

NASA Astrophysics Data System (ADS)

Shin, Dongwon; Lee, Sangkeun; Shyam, Amit; Haynes, J. Allen

2017-12-01

Recent progress in high-performance computing and data informatics has opened up numerous opportunities to aid the design of advanced materials. Herein, we demonstrate a computational workflow that includes rapid population of high-fidelity materials datasets via petascale computing and subsequent analyses with modern data science techniques. We use a first-principles approach based on density functional theory to derive the segregation energies of 34 microalloying elements at the coherent and semi-coherent interfaces between the aluminium matrix and the θ‧-Al2Cu precipitate, which requires several hundred supercell calculations. We also perform extensive correlation analyses to identify materials descriptors that affect the segregation behaviour of solutes at the interfaces. Finally, we show an example of leveraging machine learning techniques to predict segregation energies without performing computationally expensive physics-based simulations. The approach demonstrated in the present work can be applied to any high-temperature alloy system for which key materials data can be obtained using high-performance computing.

On the valence fluctuation in the early actinide metals

DOE PAGES

Soderlind, P.; Landa, A.; Tobin, J. G.; ...

2015-12-15

In this study, recent X-ray measurements suggest a degree of valence fluctuation in plutonium and uranium intermetallics. We are applying a novel scheme, in conjunction with density functional theory, to predict 5f configuration fractions of states with valence fluctuations for the early actinide metals. For this purpose we perform constrained integer f-occupation calculations for the α phases of uranium, neptunium, and plutonium metals. For plutonium we also investigate the δ phase. The model predicts uranium and neptunium to be dominated by the f 3 and f 4 configurations, respectively, with only minor contributions from other configurations. For plutonium (both αmore » and δ phase) the scenario is dramatically different. Here, the calculations predict a relatively even distribution between three valence configurations. The δ phase has a greater configuration fraction of f 6 compared to that of the α phase. The theory is consistent with the interpretations of modern X-ray experiments and we present resonant X-ray emission spectroscopy results for α-uranium.« less

An in vitro bacterial adhesion assessment of surface-modified medical-grade PVC.

PubMed

Asadinezhad, Ahmad; Novák, Igor; Lehocký, Marián; Sedlarík, Vladimir; Vesel, Alenka; Junkar, Ita; Sáha, Petr; Chodák, Ivan

2010-06-01

Medical-grade polyvinyl chloride was surface modified by a multistep physicochemical approach to improve bacterial adhesion prevention properties. This was fulfilled via surface activation by diffuse coplanar surface barrier discharge plasma followed by radical graft copolymerization of acrylic acid through surface-initiated pathway to render a structured high density brush. Three known antibacterial agents, bronopol, benzalkonium chloride, and chlorhexidine, were then individually coated onto functionalized surface to induce biological properties. Various modern surface probe techniques were employed to explore the effects of the modification steps. In vitro bacterial adhesion and biofilm formation assay was performed. Escherichia coli strain was found to be more susceptible to modifications rather than Staphylococcus aureus as up to 85% reduction in adherence degree of the former was observed upon treating with above antibacterial agents, while only chlorhexidine could retard the adhesion of the latter by 50%. Also, plasma treated and graft copolymerized samples were remarkably effective to diminish the adherence of E. coli. Copyright 2010 Elsevier B.V. All rights reserved.

Large exchange anisotropy in quasi-one-dimensional spin-1/2 fluoride antiferromagnets with a d (z2)1 ground state

NASA Astrophysics Data System (ADS)

Kurzydłowski, D.; Grochala, W.

2017-10-01

Hybrid density functional calculations are performed for a variety of systems containing d9 ions (C u2 + and A g2 + ) and exhibiting quasi-one-dimensional magnetic properties. In particular, we study fluorides containing these ions in a rarely encountered compressed octahedral coordination that forces the unpaired electron into the local d (z2) orbital. We predict that such systems should exhibit exchange anisotropies surpassing that of S r2Cu O3 , one of the best realizations of a one-dimensional system known to date. In particular, we predict that the interchain coupling in the A g2 + -containing [AgF ] [B F4 ] system should be nearly four orders of magnitude smaller than the intrachain interaction. Our results indicate that quasi-one-dimensional spin-1/2 systems containing chains with spin sites in the d (z2)1 local ground state could constitute a versatile model for testing modern theories of quantum many-body physics in the solid state.

Mesoscopic modeling of structural and thermodynamic properties of fluids confined by rough surfaces.

PubMed

Terrón-Mejía, Ketzasmin A; López-Rendón, Roberto; Gama Goicochea, Armando

2015-10-21

The interfacial and structural properties of fluids confined by surfaces of different geometries are studied at the mesoscopic scale using dissipative particle dynamics simulations in the grand canonical ensemble. The structure of the surfaces is modeled by a simple function, which allows us to simulate readily different types of surfaces through the choice of three parameters only. The fluids we have modeled are confined either by two smooth surfaces or by symmetrically and asymmetrically structured walls. We calculate structural and thermodynamic properties such as the density, temperature and pressure profiles, as well as the interfacial tension profiles for each case and find that a structural order-disorder phase transition occurs as the degree of surface roughness increases. However, the magnitude of the interfacial tension is insensitive to the structuring of the surfaces and depends solely on the magnitude of the solid-fluid interaction. These results are important for modern nanotechnology applications, such as in the enhanced recovery of oil, and in the design of porous materials with specifically tailored properties.

QVAST: a new Quantum GIS plugin for estimating volcanic susceptibility

NASA Astrophysics Data System (ADS)

Bartolini, S.; Cappello, A.; Martí, J.; Del Negro, C.

2013-08-01

One of the most important tasks of modern volcanology is the construction of hazard maps simulating different eruptive scenarios that can be used in risk-based decision-making in land-use planning and emergency management. The first step in the quantitative assessment of volcanic hazards is the development of susceptibility maps, i.e. the spatial probability of a future vent opening given the past eruptive activity of a volcano. This challenging issue is generally tackled using probabilistic methods that use the calculation of a kernel function at each data location to estimate probability density functions (PDFs). The smoothness and the modeling ability of the kernel function are controlled by the smoothing parameter, also known as the bandwidth. Here we present a new tool, QVAST, part of the open-source Geographic Information System Quantum GIS, that is designed to create user-friendly quantitative assessments of volcanic susceptibility. QVAST allows to select an appropriate method for evaluating the bandwidth for the kernel function on the basis of the input parameters and the shapefile geometry, and can also evaluate the PDF with the Gaussian kernel. When different input datasets are available for the area, the total susceptibility map is obtained by assigning different weights to each of the PDFs, which are then combined via a weighted summation and modeled in a non-homogeneous Poisson process. The potential of QVAST, developed in a free and user-friendly environment, is here shown through its application in the volcanic fields of Lanzarote (Canary Islands) and La Garrotxa (NE Spain).

Trivial constraints on orbital-free kinetic energy density functionals

NASA Astrophysics Data System (ADS)

Luo, Kai; Trickey, S. B.

2018-03-01

Approximate kinetic energy density functionals (KEDFs) are central to orbital-free density functional theory. Limitations on the spatial derivative dependencies of KEDFs have been claimed from differential virial theorems. We identify a central defect in the argument: the relationships are not true for an arbitrary density but hold only for the minimizing density and corresponding chemical potential. Contrary to the claims therefore, the relationships are not constraints and provide no independent information about the spatial derivative dependencies of approximate KEDFs. A simple argument also shows that validity for arbitrary v-representable densities is not restored by appeal to the density-potential bijection.

Column Store for GWAC: A High-cadence, High-density, Large-scale Astronomical Light Curve Pipeline and Distributed Shared-nothing Database

NASA Astrophysics Data System (ADS)

Wan, Meng; Wu, Chao; Wang, Jing; Qiu, Yulei; Xin, Liping; Mullender, Sjoerd; Mühleisen, Hannes; Scheers, Bart; Zhang, Ying; Nes, Niels; Kersten, Martin; Huang, Yongpan; Deng, Jinsong; Wei, Jianyan

2016-11-01

The ground-based wide-angle camera array (GWAC), a part of the SVOM space mission, will search for various types of optical transients by continuously imaging a field of view (FOV) of 5000 degrees2 every 15 s. Each exposure consists of 36 × 4k × 4k pixels, typically resulting in 36 × ˜175,600 extracted sources. For a modern time-domain astronomy project like GWAC, which produces massive amounts of data with a high cadence, it is challenging to search for short timescale transients in both real-time and archived data, and to build long-term light curves for variable sources. Here, we develop a high-cadence, high-density light curve pipeline (HCHDLP) to process the GWAC data in real-time, and design a distributed shared-nothing database to manage the massive amount of archived data which will be used to generate a source catalog with more than 100 billion records during 10 years of operation. First, we develop HCHDLP based on the column-store DBMS of MonetDB, taking advantage of MonetDB’s high performance when applied to massive data processing. To realize the real-time functionality of HCHDLP, we optimize the pipeline in its source association function, including both time and space complexity from outside the database (SQL semantic) and inside (RANGE-JOIN implementation), as well as in its strategy of building complex light curves. The optimized source association function is accelerated by three orders of magnitude. Second, we build a distributed database using a two-level time partitioning strategy via the MERGE TABLE and REMOTE TABLE technology of MonetDB. Intensive tests validate that our database architecture is able to achieve both linear scalability in response time and concurrent access by multiple users. In summary, our studies provide guidance for a solution to GWAC in real-time data processing and management of massive data.

Organic matter transformation in the peat column at Marcell Experimental Forest: Humification and vertical stratification

NASA Astrophysics Data System (ADS)

Tfaily, Malak M.; Cooper, William T.; Kostka, Joel E.; Chanton, Patrick R.; Schadt, Christopher W.; Hanson, Paul J.; Iversen, Colleen M.; Chanton, Jeffrey P.

2014-04-01

We characterized peat decomposition at the Marcell Experimental Forest (MEF), Minnesota, USA, to a depth of 2 m to ascertain the underlying chemical changes using Fourier transform infrared (FT IR) and 13C nuclear magnetic resonance (NMR) spectroscopy) and related these changes to decomposition proxies C:N ratio, δ13C and δ15N, bulk density, and water content. FT IR determined that peat humification increased rapidly between 30 and 75 cm, indicating a highly reactive intermediate-depth zone consistent with changes in C:N ratio, δ13C and δ15N, bulk density, and water content. Peat decomposition at the MEF, especially in the intermediate-depth zone, is mainly characterized by preferential utilization of O-alkyl-C, carboxyl-C, and other oxygenated functionalities with a concomitant increase in the abundance of alkyl- and nitrogen-containing compounds. Below 75 cm, less change was observed but aromatic functionalities and lignin accumulated with depth. Significant correlations with humification indices, identified by FT IR spectroscopy, were found for C:N ratios. Incubation studies at 22°C revealed the highest methane production rates, greatest CH4:CO2 production ratios, and significant O-alkyl-C utilization within this 30 and 75 cm zone. Oxygen-containing functionalities, especially O-alkyl-C, appear to serve as excellent proxies for soil decomposition rate and should be a sensitive indicator of the response of the solid phase peat to increased temperatures caused by climate change and the field study manipulations that are planned to occur at this site. Radiocarbon signatures of microbial respiration products in deeper pore waters at the MEF resembled the signatures of more modern dissolved organic carbon rather than solid phase peat, indicating that recently photosynthesized organic matter fueled the bulk of subsurface microbial respiration. These results indicate that carbon cycling at depth at the MEF is not isolated from surface processes.

Mapping wood density globally using remote sensing and climatological data

NASA Astrophysics Data System (ADS)

Moreno, A.; Camps-Valls, G.; Carvalhais, N.; Kattge, J.; Robinson, N.; Reichstein, M.; Allred, B. W.; Running, S. W.

2017-12-01

Wood density (WD) is defined as the oven-dry mass divided by fresh volume, varies between individuals, and describes the carbon investment per unit volume of stem. WD has been proven to be a key functional trait in carbon cycle research and correlates with numerous morphological, mechanical, physiological, and ecological properties. In spite of the utility and importance of this trait, there is a lack of an operational framework to spatialize plant WD measurements at a global scale. In this work, we present a consistent modular processing chain to derive global maps (500 m) of WD using modern machine learning techniques along with optical remote sensing data (MODIS/Landsat) and climate data using the Google Earth Engine platform. The developed approach uses a hierarchical Bayesian approach to fill in gaps in the plant measured WD data set to maximize its global representativeness. WD plant species are then aggregated to Plant Functional Types (PFT). The spatial abundance of PFT at 500 m spatial resolution (MODIS) is calculated using a high resolution (30 m) PFT map developed using Landsat data. Based on these PFT abundances, representative WD values are estimated for each MODIS pixel with nearby measured data. Finally, random forests are used to globally estimate WD from these MODIS pixels using remote sensing and climate. The validation and assessment of the applied methods indicate that the model explains more than 72% of the spatial variance of the calculated community aggregated WD estimates with virtually unbiased estimates and low RMSE (<15%). The maps thus offer new opportunities to study and analyze the global patterns of variation of WD at an unprecedented spatial coverage and spatial resolution.

Computational Thermochemistry of Jet Fuels and Rocket Propellants

NASA Technical Reports Server (NTRS)

Crawford, T. Daniel

2002-01-01

The design of new high-energy density molecules as candidates for jet and rocket fuels is an important goal of modern chemical thermodynamics. The NASA Glenn Research Center is home to a database of thermodynamic data for over 2000 compounds related to this goal, in the form of least-squares fits of heat capacities, enthalpies, and entropies as functions of temperature over the range of 300 - 6000 K. The chemical equilibrium with applications (CEA) program written and maintained by researchers at NASA Glenn over the last fifty years, makes use of this database for modeling the performance of potential rocket propellants. During its long history, the NASA Glenn database has been developed based on experimental results and data published in the scientific literature such as the standard JANAF tables. The recent development of efficient computational techniques based on quantum chemical methods provides an alternative source of information for expansion of such databases. For example, it is now possible to model dissociation or combustion reactions of small molecules to high accuracy using techniques such as coupled cluster theory or density functional theory. Unfortunately, the current applicability of reliable computational models is limited to relatively small molecules containing only around a dozen (non-hydrogen) atoms. We propose to extend the applicability of coupled cluster theory- often referred to as the 'gold standard' of quantum chemical methods- to molecules containing 30-50 non-hydrogen atoms. The centerpiece of this work is the concept of local correlation, in which the description of the electron interactions- known as electron correlation effects- are reduced to only their most important localized components. Such an advance has the potential to greatly expand the current reach of computational thermochemistry and thus to have a significant impact on the theoretical study of jet and rocket propellants.

Relating the structure of geminal amido esters to their molecular hyperpolarizability

DOE PAGES

Cole, Jacqueline M.; Lin, Tze -Chia; Ashcroft, Christopher M.; ...

2016-12-05

Advanced organic non-linear optical (NLO) materials have attracted increasing attention due to their multitude of applications in modern telecommunication devices. Arguably the most important advantage of organic NLO materials, relative to traditionally used inorganic NLO materials, is their short optical response time. Geminal amido esters with their donor-x-acceptor (D-π-A) architecture exhibit high levels of electron delocalization and substantial intramolecular charge transfer, which should endow these materials with short optical response times and large molecular (hyper)polarizabilities. In order to test this hypothesis, the linear and second-order non-linear optical properties of five geminal amido esters, ( E)-ethyl 3-(X-phenylamino)-2-(Y-phenylcarbamoyl)acrylate (1: X = 4-H,Ymore » = 4-H; 2: X= 4-CH 3, Y = 4-CH 3; 3: X = 4-NO 2, Y = 2,5-OCH 3; 4: X = 2-Cl, Y = 2-Cl; 5: X = 4-Cl, Y = 4-Cl) were synthesized and characterized, whereby NLO structure-function relationships were established including intramolecular charge transfer characteristics, crystal field effects, and molecular first hyperpolarizabilities β. Given the typically large errors (10-30%) associated with the determination of (β) coefficients, three independent methods were used: i) density functional theory, ii) hyper-Rayleigh scattering, and iii) high-resolution X-ray diffraction data analysis based on multipolar modeling of electron densities at each atom. These three methods delivered consistent values of β, and based on these results, 3 should hold the most promise for NLO applications. In conclusion, the correlation between the molecular structure of these geminal amido esters and their linear and non-linear optical properties thus provide molecular design guidelines for organic NLO materials; this leads to the ultimate goal of generating bespoke organic molecules to suit a given NLO device application.« less

The Nuclear Energy Density Functional Formalism

NASA Astrophysics Data System (ADS)

Duguet, T.

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

The Epidemiological Characteristics of Beijing Lineage Mycobacterium tuberculosis from a National Referral Center in China.

PubMed

Li, Xiao Ying; Li, Ying; Zhang, Yao; Kang, Wan Li; Zhao, Li Ping; Ding, Peng Ju; Dai, Wen Tao; Huang, Hai Rong; Huang, Yan Feng; Li, Wei Min

2015-07-01

Our study was to investigate the epidemiological characteristics of M.tuberculosis from a national tuberculosis referral center in China. All strains isolated from TB patients, were genotyped by the RD105 deletion, 8 and 51 SNP loci and VNTR. The high differentiation SNPs of modern Beijing strains were analyzed for protein function and structure. 413 M. tuberculosis were included. Of 379 Beijing lineage M. tuberculosis, 'modern' and 'ancient' strains respectively represented 85.5% (324/379) and 14.5% (55/379). Rv2494 (V48A) and Rv0245 (S103F) were confirmed as high differentiation SNPs associated with modern strains. In a word, Modern Beijing lineage M.tuberculosis was dominant and the structural models suggested that modern sub-lineage may more easily survive in 'extreme' host condition. Copyright © 2015 The Editorial Board of Biomedical and Environmental Sciences. Published by China CDC. All rights reserved.

Ensemble density variational methods with self- and ghost-interaction-corrected functionals

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

Pastorczak, Ewa; Pernal, Katarzyna, E-mail: pernalk@gmail.com

2014-05-14

Ensemble density functional theory (DFT) offers a way of predicting excited-states energies of atomic and molecular systems without referring to a density response function. Despite a significant theoretical work, practical applications of the proposed approximations have been scarce and they do not allow for a fair judgement of the potential usefulness of ensemble DFT with available functionals. In the paper, we investigate two forms of ensemble density functionals formulated within ensemble DFT framework: the Gross, Oliveira, and Kohn (GOK) functional proposed by Gross et al. [Phys. Rev. A 37, 2809 (1988)] alongside the orbital-dependent eDFT form of the functional introducedmore » by Nagy [J. Phys. B 34, 2363 (2001)] (the acronym eDFT proposed in analogy to eHF – ensemble Hartree-Fock method). Local and semi-local ground-state density functionals are employed in both approaches. Approximate ensemble density functionals contain not only spurious self-interaction but also the so-called ghost-interaction which has no counterpart in the ground-state DFT. We propose how to correct the GOK functional for both kinds of interactions in approximations that go beyond the exact-exchange functional. Numerical applications lead to a conclusion that functionals free of the ghost-interaction by construction, i.e., eDFT, yield much more reliable results than approximate self- and ghost-interaction-corrected GOK functional. Additionally, local density functional corrected for self-interaction employed in the eDFT framework yields excitations energies of the accuracy comparable to that of the uncorrected semi-local eDFT functional.« less

Extension of many-body theory and approximate density functionals to fractional charges and fractional spins.

PubMed

Yang, Weitao; Mori-Sánchez, Paula; Cohen, Aron J

2013-09-14

The exact conditions for density functionals and density matrix functionals in terms of fractional charges and fractional spins are known, and their violation in commonly used functionals has been shown to be the root of many major failures in practical applications. However, approximate functionals are designed for physical systems with integer charges and spins, not in terms of the fractional variables. Here we develop a general framework for extending approximate density functionals and many-electron theory to fractional-charge and fractional-spin systems. Our development allows for the fractional extension of any approximate theory that is a functional of G(0), the one-electron Green's function of the non-interacting reference system. The extension to fractional charge and fractional spin systems is based on the ensemble average of the basic variable, G(0). We demonstrate the fractional extension for the following theories: (1) any explicit functional of the one-electron density, such as the local density approximation and generalized gradient approximations; (2) any explicit functional of the one-electron density matrix of the non-interacting reference system, such as the exact exchange functional (or Hartree-Fock theory) and hybrid functionals; (3) many-body perturbation theory; and (4) random-phase approximations. A general rule for such an extension has also been derived through scaling the orbitals and should be useful for functionals where the link to the Green's function is not obvious. The development thus enables the examination of approximate theories against known exact conditions on the fractional variables and the analysis of their failures in chemical and physical applications in terms of violations of exact conditions of the energy functionals. The present work should facilitate the calculation of chemical potentials and fundamental bandgaps with approximate functionals and many-electron theories through the energy derivatives with respect to the fractional charge. It should play an important role in developing accurate approximate density functionals and many-body theory.

Specific expression patterns and cell distribution of ancient and modern PAG in bovine placenta during pregnancy.

PubMed

Touzard, Eve; Reinaud, Pierrette; Dubois, Olivier; Guyader-Joly, Catherine; Humblot, Patrice; Ponsart, Claire; Charpigny, Gilles

2013-10-01

Pregnancy-associated glycoproteins (PAGs) constitute a multigenic family of aspartic proteinases expressed in the trophoblast of the ruminant placenta. In Bos taurus, this family comprises 21 members segregated into ancient and modern phylogenetic groups. Ancient PAGs have been reported to be synthesized throughout the trophoblastic cell layer whereas modern PAGs are produced by binucleate cells of cotyledons. The aim of this study was to investigate modern and ancient PAGs during gestation in cotyledonary and intercotyledonary tissues. To obtain convincing and innovative results despite the high sequence identity shared between PAGs, we designed specific tools such as amplification primers and antibodies. Using real-time RT-PCR, we described the transcript expression of 16 bovine PAGs. Overall, PAGs are characterized by an increase in their expression during gestation. However, we demonstrated a segregation of modern PAGs in cotyledons and of ancient PAGs in the intercotyledonary chorion, except for the ancient PAG2 expressed in cotyledons. By raising specific antibodies against the modern PAG1 and ancient PAG11 and PAG2, we established the expression kinetics of the proteins using western blotting. Immunohistochemistry showed that PAGs were produced by specific cellular populations: PAG1 by binucleate cells in the whole trophoblastic layer, PAG11 was localized in binucleate cells of the intercotyledonary trophoblast and the chorionic plate of the cotyledon, while PAG2 was produced in mononucleate cells of the internal villi of the cotyledon. These results revealed a highly specific regulation of PAG expression and cell localization as a function of their phylogenetic status, suggesting distinct biological functions within placental tissues.

Density-functional theory of spherical electric double layers and zeta potentials of colloidal particles in restricted-primitive-model electrolyte solutions.

PubMed

Yu, Yang-Xin; Wu, Jianzhong; Gao, Guang-Hua

2004-04-15

A density-functional theory is proposed to describe the density profiles of small ions around an isolated colloidal particle in the framework of the restricted primitive model where the small ions have uniform size and the solvent is represented by a dielectric continuum. The excess Helmholtz energy functional is derived from a modified fundamental measure theory for the hard-sphere repulsion and a quadratic functional Taylor expansion for the electrostatic interactions. The theoretical predictions are in good agreement with the results from Monte Carlo simulations and from previous investigations using integral-equation theory for the ionic density profiles and the zeta potentials of spherical particles at a variety of solution conditions. Like the integral-equation approaches, the density-functional theory is able to capture the oscillatory density profiles of small ions and the charge inversion (overcharging) phenomena for particles with elevated charge density. In particular, our density-functional theory predicts the formation of a second counterion layer near the surface of highly charged spherical particle. Conversely, the nonlinear Poisson-Boltzmann theory and its variations are unable to represent the oscillatory behavior of small ion distributions and charge inversion. Finally, our density-functional theory predicts charge inversion even in a 1:1 electrolyte solution as long as the salt concentration is sufficiently high. (c) 2004 American Institute of Physics.

Subsystem density functional theory with meta-generalized gradient approximation exchange-correlation functionals.

PubMed

Śmiga, Szymon; Fabiano, Eduardo; Laricchia, Savio; Constantin, Lucian A; Della Sala, Fabio

2015-04-21

We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded molecular systems. Meta-GGA functionals depend on the Kohn-Sham kinetic energy density (KED), which is not known as an explicit functional of the density. Therefore, they cannot be directly applied in subsystem DFT calculations. We propose a Laplacian-level approximation to the KED which overcomes this limitation and provides a simple and accurate way to apply meta-GGA exchange-correlation functionals in subsystem DFT calculations. The so obtained density and energy errors, with respect to the corresponding supermolecular calculations, are comparable with conventional approaches, depending almost exclusively on the approximations in the non-additive kinetic embedding term. An embedding energy error decomposition explains the accuracy of our method.

A modern Monte Carlo investigation of the TG-43 dosimetry parameters for an {sup 125}I seed already having AAPM consensus data

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

Aryal, Prakash; Molloy, Janelle A.; Rivard, Mark J., E-mail: mark.j.rivard@gmail.com

2014-02-15

Purpose: To investigate potential causes for differences in TG-43 brachytherapy dosimetry parameters in the existent literature for the model IAI-125A{sup 125}I seed and to propose new standard dosimetry parameters. Methods: The MCNP5 code was used for Monte Carlo (MC) simulations. Sensitivity of dose distributions, and subsequently TG-43 dosimetry parameters, was explored to reproduce historical methods upon which American Association of Physicists in Medicine (AAPM) consensus data are based. Twelve simulation conditions varying{sup 125}I coating thickness, coating mass density, photon interaction cross-section library, and photon emission spectrum were examined. Results: Varying{sup 125}I coating thickness, coating mass density, photon cross-section library, andmore » photon emission spectrum for the model IAI-125A seed changed the dose-rate constant by up to 0.9%, about 1%, about 3%, and 3%, respectively, in comparison to the proposed standard value of 0.922 cGy h{sup −1} U{sup −1}. The dose-rate constant values by Solberg et al. [“Dosimetric parameters of three new solid core {sup 125}I brachytherapy sources,” J. Appl. Clin. Med. Phys. 3, 119–134 (2002)], Meigooni et al. [“Experimental and theoretical determination of dosimetric characteristics of IsoAid ADVANTAGE™ {sup 125}I brachytherapy source,” Med. Phys. 29, 2152–2158 (2002)], and Taylor and Rogers [“An EGSnrc Monte Carlo-calculated database of TG-43 parameters,” Med. Phys. 35, 4228–4241 (2008)] for the model IAI-125A seed and Kennedy et al. [“Experimental and Monte Carlo determination of the TG-43 dosimetric parameters for the model 9011 THINSeed™ brachytherapy source,” Med. Phys. 37, 1681–1688 (2010)] for the model 6711 seed were +4.3% (0.962 cGy h{sup −1} U{sup −1}), +6.2% (0.98 cGy h{sup −1} U{sup −1}), +0.3% (0.925 cGy h{sup −1} U{sup −1}), and −0.2% (0.921 cGy h{sup −1} U{sup −1}), respectively, in comparison to the proposed standard value. Differences in the radial dose functions between the current study and both Solberg et al. and Meigooni et al. were <10% for r ≤ 5 cm, and increased for r > 5 cm with a maximum difference of 29% at r = 9 cm. In comparison to Taylor and Rogers, these differences were lower (maximum of 2% at r = 9 cm). For the similarly designed model 6711 {sup 125}I seed, differences did not exceed 0.5% for 0.5 ≤ r ≤ 10 cm. Radial dose function values varied by 1% as coating thickness and coating density were changed. Varying the cross-section library and source spectrum altered the radial dose function by 25% and 12%, respectively, but these differences occurred at r = 10 cm where the dose rates were very low. The 2D anisotropy function results were most similar to those of Solberg et al. and most different to those of Meigooni et al. The observed order of simulation condition variables from most to least important for influencing the 2D anisotropy function was spectrum, coating thickness, coating density, and cross-section library. Conclusions: Several MC radiation transport codes are available for calculation of the TG-43 dosimetry parameters for brachytherapy seeds. The physics models in these codes and their related cross-section libraries have been updated and improved since publication of the 2007 AAPM TG-43U1S1 report. Results using modern data indicated statistically significant differences in these dosimetry parameters in comparison to data recommended in the TG-43U1S1 report. Therefore, it seems that professional societies such as the AAPM should consider reevaluating the consensus data for this and others seeds and establishing a process of regular evaluations in which consensus data are based upon methods that remain state-of-the-art.« less

Simulation of pedestrian crowds’ evacuation in a huge transit terminal subway station

NASA Astrophysics Data System (ADS)

Lei, Wenjun; Li, Angui; Gao, Ran; Hao, Xinpeng; Deng, Baoshun

2012-11-01

As modernized urban rail transportation, subways are playing an important role in transiting large passenger flows. Passengers are in high density within the subway during rush hours. The casualty and injury will be tremendous if an accident occurs, such as a fire. Hence, enough attention should be paid on pedestrian crowds’ evacuation in a subway. In this paper, simulation of the process of pedestrian crowds’ evacuation from a huge transit terminal subway station is conducted. The evacuation process in different cases is conducted by using an agent-based model. Effects of occupant density, exit width and automatic fare gates on evacuation time are studied in detail. It is found that, with the increase of the occupant density, the evacuation efficiency would decline. There is a linear relationship between occupant density and evacuation time. Different occupant densities correspond to different critical exit widths. However, the existence of the automatic fare gates has little effect on evacuation time and tendency. The current results of this study will be helpful in guiding evacuation designs of huge underground spaces.

Ionizable side chains at catalytic active sites of enzymes.

PubMed

Jimenez-Morales, David; Liang, Jie; Eisenberg, Bob

2012-05-01

Catalytic active sites of enzymes of known structure can be well defined by a modern program of computational geometry. The CASTp program was used to define and measure the volume of the catalytic active sites of 573 enzymes in the Catalytic Site Atlas database. The active sites are identified as catalytic because the amino acids they contain are known to participate in the chemical reaction catalyzed by the enzyme. Acid and base side chains are reliable markers of catalytic active sites. The catalytic active sites have 4 acid and 5 base side chains, in an average volume of 1,072 Å(3). The number density of acid side chains is 8.3 M (in chemical units); the number density of basic side chains is 10.6 M. The catalytic active site of these enzymes is an unusual electrostatic and steric environment in which side chains and reactants are crowded together in a mixture more like an ionic liquid than an ideal infinitely dilute solution. The electrostatics and crowding of reactants and side chains seems likely to be important for catalytic function. In three types of analogous ion channels, simulation of crowded charges accounts for the main properties of selectivity measured in a wide range of solutions and concentrations. It seems wise to use mathematics designed to study interacting complex fluids when making models of the catalytic active sites of enzymes.

Ionizable Side Chains at Catalytic Active Sites of Enzymes

PubMed Central

Jimenez-Morales, David; Liang, Jie

2012-01-01

Catalytic active sites of enzymes of known structure can be well defined by a modern program of computational geometry. The CASTp program was used to define and measure the volume of the catalytic active sites of 573 enzymes in the Catalytic Site Atlas database. The active sites are identified as catalytic because the amino acids they contain are known to participate in the chemical reaction catalyzed by the enzyme. Acid and base side chains are reliable markers of catalytic active sites. The catalytic active sites have 4 acid and 5 base side chains, in an average volume of 1072 Å3. The number density of acid side chains is 8.3 M (in chemical units); the number density of basic side chains is 10.6 M. The catalytic active site of these enzymes is an unusual electrostatic and steric environment in which side chains and reactants are crowded together in a mixture more like an ionic liquid than an ideal infinitely dilute solution. The electrostatics and crowding of reactants and side chains seems likely to be important for catalytic function. In three types of analogous ion channels, simulation of crowded charges accounts for the main properties of selectivity measured in a wide range of solutions and concentrations. It seems wise to use mathematics designed to study interacting complex fluids when making models of the catalytic active sites of enzymes. PMID:22484856

Electron-pinned defect-dipoles for high-performance colossal permittivity materials

NASA Astrophysics Data System (ADS)

Hu, Wanbiao; Liu, Yun; Withers, Ray L.; Frankcombe, Terry J.; Norén, Lasse; Snashall, Amanda; Kitchin, Melanie; Smith, Paul; Gong, Bill; Chen, Hua; Schiemer, Jason; Brink, Frank; Wong-Leung, Jennifer

2013-09-01

The immense potential of colossal permittivity (CP) materials for use in modern microelectronics as well as for high-energy-density storage applications has propelled much recent research and development. Despite the discovery of several new classes of CP materials, the development of such materials with the required high performance is still a highly challenging task. Here, we propose a new electron-pinned, defect-dipole route to ideal CP behaviour, where hopping electrons are localized by designated lattice defect states to generate giant defect-dipoles and result in high-performance CP materials. We present a concrete example, (Nb+In) co-doped TiO2 rutile, that exhibits a largely temperature- and frequency-independent colossal permittivity (> 104) as well as a low dielectric loss (mostly < 0.05) over a very broad temperature range from 80 to 450 K. A systematic defect analysis coupled with density functional theory modelling suggests that ‘triangular’ In23+VO••Ti3+ and ‘diamond’ shaped Nb25+Ti3+ATi (A  =  Ti3+/In3+/Ti4+) defect complexes are strongly correlated, giving rise to large defect-dipole clusters containing highly localized electrons that are together responsible for the excellent CP properties observed in co-doped TiO2. This combined experimental and theoretical work opens up a promising feasible route to the systematic development of new high-performance CP materials via defect engineering.

Electron-pinned defect-dipoles for high-performance colossal permittivity materials.

PubMed

Hu, Wanbiao; Liu, Yun; Withers, Ray L; Frankcombe, Terry J; Norén, Lasse; Snashall, Amanda; Kitchin, Melanie; Smith, Paul; Gong, Bill; Chen, Hua; Schiemer, Jason; Brink, Frank; Wong-Leung, Jennifer

2013-09-01

The immense potential of colossal permittivity (CP) materials for use in modern microelectronics as well as for high-energy-density storage applications has propelled much recent research and development. Despite the discovery of several new classes of CP materials, the development of such materials with the required high performance is still a highly challenging task. Here, we propose a new electron-pinned, defect-dipole route to ideal CP behaviour, where hopping electrons are localized by designated lattice defect states to generate giant defect-dipoles and result in high-performance CP materials. We present a concrete example, (Nb+In) co-doped TiO₂ rutile, that exhibits a largely temperature- and frequency-independent colossal permittivity (> 10(4)) as well as a low dielectric loss (mostly < 0.05) over a very broad temperature range from 80 to 450 K. A systematic defect analysis coupled with density functional theory modelling suggests that 'triangular' In₂(3+)Vo(••)Ti(3+) and 'diamond' shaped Nb₂(5+)Ti(3+)A(Ti) (A = Ti(3+)/In(3+)/Ti(4+)) defect complexes are strongly correlated, giving rise to large defect-dipole clusters containing highly localized electrons that are together responsible for the excellent CP properties observed in co-doped TiO₂. This combined experimental and theoretical work opens up a promising feasible route to the systematic development of new high-performance CP materials via defect engineering.

Locality of correlation in density functional theory.

PubMed

Burke, Kieron; Cancio, Antonio; Gould, Tim; Pittalis, Stefano

2016-08-07

The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi (TF) approximation in the non-relativistic semiclassical (or large-Z) limit for all matter, i.e., the kinetic energy becomes local. Exchange also becomes local in this limit. Numerical data on the correlation energy of atoms support the conjecture that this is also true for correlation, but much less relevant to atoms. We illustrate how expansions around a large particle number are equivalent to local density approximations and their strong relevance to density functional approximations. Analyzing highly accurate atomic correlation energies, we show that EC → -AC ZlnZ + BCZ as Z → ∞, where Z is the atomic number, AC is known, and we estimate BC to be about 37 mhartree. The local density approximation yields AC exactly, but a very incorrect value for BC, showing that the local approximation is less relevant for the correlation alone. This limit is a benchmark for the non-empirical construction of density functional approximations. We conjecture that, beyond atoms, the leading correction to the local density approximation in the large-Z limit generally takes this form, but with BC a functional of the TF density for the system. The implications for the construction of approximate density functionals are discussed.

Phosphorus allotropes: Stability of black versus red phosphorus re-examined by means of the van der Waals inclusive density functional method

NASA Astrophysics Data System (ADS)

Aykol, Muratahan; Doak, Jeff W.; Wolverton, C.

2017-06-01

We evaluate the energetic stabilities of white, red, and black allotropes of phosphorus using density functional theory (DFT) and hybrid functional methods, van der Waals (vdW) corrections (DFT+vdW and hybrid+vdW), vdW density functionals, and random phase approximation (RPA). We find that stability of black phosphorus over red-V (i.e., the violet form) is not ubiquitous among these methods, and the calculated enthalpies for the reaction phosphorus (red-V)→phosphorus (black) are scattered between -20 and 40 meV/atom. With local density and generalized gradient approximations, and hybrid functionals, mean absolute errors (MAEs) in densities of P allotropes relative to experiments are found to be around 10%-25%, whereas with vdW-inclusive methods, MAEs in densities drop below ˜5 %. While the inconsistency among the density functional methods could not shed light on the stability puzzle of black versus red phosphorus, comparison of their accuracy in predicting densities and the supplementary RPA results on relative stabilities indicate that opposite to the common belief, black and red phosphorus are almost degenerate, or the red-V (violet) form of phosphorus might even be the ground state.

Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals [On the Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals

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

Mardirossian, Narbe; Ruiz Pestana, Luis; Womack, James C.

The VV10 and rVV10 nonlocal correlation functionals are consistently implemented and assessed, with the goal of determining if the rVV10 nonlocal correlation functional can replace the VV10 nonlocal correlation functional in the recently developed B97M-V density functional, to give the B97M-rV density functional. Along the way, four density functionals are simultaneously tested: VV10, rVV10, B97M-V, and B97M-rV. An initial assessment is carried out across the S22 data set, and the short-range damping variable, b, is varied for all four density functionals in order to determine the sensitivity of the functionals to the empirical parameter. The results of this test indicatemore » that a value of b = 6 (fortuitously the same as that in B97M-V) is suitable for B97M-rV. The functionals are then compared across an extensive database of interaction energies, and it is demonstrated that B97M-rV either matches or outperforms B97M-V for all of the tests considered. Finally, the optimization of b across the S22 data set is extended to two range-separated hybrid density functionals, ωB97X-V and ωB97M-V, and a value of b = 6.2 is recommended for both ωB97X-rV and ωB97M-rV.« less

Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals [On the Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals

DOE PAGES

Mardirossian, Narbe; Ruiz Pestana, Luis; Womack, James C.; ...

2016-12-06

The VV10 and rVV10 nonlocal correlation functionals are consistently implemented and assessed, with the goal of determining if the rVV10 nonlocal correlation functional can replace the VV10 nonlocal correlation functional in the recently developed B97M-V density functional, to give the B97M-rV density functional. Along the way, four density functionals are simultaneously tested: VV10, rVV10, B97M-V, and B97M-rV. An initial assessment is carried out across the S22 data set, and the short-range damping variable, b, is varied for all four density functionals in order to determine the sensitivity of the functionals to the empirical parameter. The results of this test indicatemore » that a value of b = 6 (fortuitously the same as that in B97M-V) is suitable for B97M-rV. The functionals are then compared across an extensive database of interaction energies, and it is demonstrated that B97M-rV either matches or outperforms B97M-V for all of the tests considered. Finally, the optimization of b across the S22 data set is extended to two range-separated hybrid density functionals, ωB97X-V and ωB97M-V, and a value of b = 6.2 is recommended for both ωB97X-rV and ωB97M-rV.« less

Unstable density distribution associated with equatorial plasma bubble

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

Kherani, E. A., E-mail: esfhan.kherani@inpe.br; Meneses, F. Carlos de; Bharuthram, R.

2016-04-15

In this work, we present a simulation study of equatorial plasma bubble (EPB) in the evening time ionosphere. The fluid simulation is performed with a high grid resolution, enabling us to probe the steepened updrafting density structures inside EPB. Inside the density depletion that eventually evolves as EPB, both density and updraft are functions of space from which the density as implicit function of updraft velocity or the density distribution function is constructed. In the present study, this distribution function and the corresponding probability distribution function are found to evolve from Maxwellian to non-Maxwellian as the initial small depletion growsmore » to EPB. This non-Maxwellian distribution is of a gentle-bump type, in confirmation with the recently reported distribution within EPB from space-borne measurements that offer favorable condition for small scale kinetic instabilities.« less

High Energy Density All Solid State Asymmetric Pseudocapacitors Based on Free Standing Reduced Graphene Oxide-Co3O4 Composite Aerogel Electrodes.

PubMed

Ghosh, Debasis; Lim, Joonwon; Narayan, Rekha; Kim, Sang Ouk

2016-08-31

Modern flexible consumer electronics require efficient energy storage devices with flexible free-standing electrodes. We report a simple and cost-effective route to a graphene-based composite aerogel encapsulating metal oxide nanoparticles for high energy density, free-standing, binder-free flexible pseudocapacitive electrodes. Hydrothermally synthesized Co3O4 nanoparticles are successfully housed inside the microporous graphene aerogel network during the room temperature interfacial gelation at the Zn surface. The resultant three-dimensional (3D) rGO-Co3O4 composite aerogel shows mesoporous quasiparallel layer stack morphology with a high loading of Co3O4, which offers numerous channels for ion transport and a 3D interconnected network for high electrical conductivity. All solid state asymmetric pseudocapacitors employing the composite aerogel electrodes have demonstrated high areal energy density of 35.92 μWh/cm(2) and power density of 17.79 mW/cm(2) accompanied by excellent cycle life.

Atmospheric turbulence profiling with unknown power spectral density

NASA Astrophysics Data System (ADS)

Helin, Tapio; Kindermann, Stefan; Lehtonen, Jonatan; Ramlau, Ronny

2018-04-01

Adaptive optics (AO) is a technology in modern ground-based optical telescopes to compensate for the wavefront distortions caused by atmospheric turbulence. One method that allows to retrieve information about the atmosphere from telescope data is so-called SLODAR, where the atmospheric turbulence profile is estimated based on correlation data of Shack-Hartmann wavefront measurements. This approach relies on a layered Kolmogorov turbulence model. In this article, we propose a novel extension of the SLODAR concept by including a general non-Kolmogorov turbulence layer close to the ground with an unknown power spectral density. We prove that the joint estimation problem of the turbulence profile above ground simultaneously with the unknown power spectral density at the ground is ill-posed and propose three numerical reconstruction methods. We demonstrate by numerical simulations that our methods lead to substantial improvements in the turbulence profile reconstruction compared to the standard SLODAR-type approach. Also, our methods can accurately locate local perturbations in non-Kolmogorov power spectral densities.

An investigation of methods for updating ionospheric scintillation models using topside in-situ plasma density measurements

NASA Astrophysics Data System (ADS)

Secan, James A.

1991-05-01

Modern military communication, navigation, and surveillance systems depend on reliable, noise-free transionospheric radio-frequency channels. They can be severely impacted by small-scale electron-density irregularities in the ionosphere, which cause both phase and amplitude scintillation. Basic tools used in planning and mitigation schemes are climatological in nature and thus may greatly over- and under-estimate the effects of scintillation in a given scenario. This report summarizes the results of the first year of a three-year investigation into the methods for updating ionospheric scintillation models using observations of ionospheric plasma-density irregularities measured by DMSP Scintillation Meter (SM) sensor. Results are reported from the analysis of data from a campaign conducted in January 1990 near Tromso, Norway, in which near coincident in-situ plasma-density and transionospheric scintillation measurements were made. Estimates for the level of intensity and phase scintillation on a transionospheric UHF radio link in the early-evening auroral zone were calculated from DMSP SM data and compared to the levels actually observed.

Density Functionals of Chemical Bonding

PubMed Central

Putz, Mihai V.

2008-01-01

The behavior of electrons in general many-electronic systems throughout the density functionals of energy is reviewed. The basic physico-chemical concepts of density functional theory are employed to highlight the energy role in chemical structure while its extended influence in electronic localization function helps in chemical bonding understanding. In this context the energy functionals accompanied by electronic localization functions may provide a comprehensive description of the global-local levels electronic structures in general and of chemical bonds in special. Becke-Edgecombe and author’s Markovian electronic localization functions are discussed at atomic, molecular and solid state levels. Then, the analytical survey of the main workable kinetic, exchange, and correlation density functionals within local and gradient density approximations is undertaken. The hierarchy of various energy functionals is formulated by employing both the parabolic and statistical correlation degree of them with the electronegativity and chemical hardness indices by means of quantitative structure-property relationship (QSPR) analysis for basic atomic and molecular systems. PMID:19325846

Bypassing the Kohn-Sham equations with machine learning.

PubMed

Brockherde, Felix; Vogt, Leslie; Li, Li; Tuckerman, Mark E; Burke, Kieron; Müller, Klaus-Robert

2017-10-11

Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields. Machine learning holds the promise of learning the energy functional via examples, bypassing the need to solve the Kohn-Sham equations. This should yield substantial savings in computer time, allowing larger systems and/or longer time-scales to be tackled, but attempts to machine-learn this functional have been limited by the need to find its derivative. The present work overcomes this difficulty by directly learning the density-potential and energy-density maps for test systems and various molecules. We perform the first molecular dynamics simulation with a machine-learned density functional on malonaldehyde and are able to capture the intramolecular proton transfer process. Learning density models now allows the construction of accurate density functionals for realistic molecular systems.Machine learning allows electronic structure calculations to access larger system sizes and, in dynamical simulations, longer time scales. Here, the authors perform such a simulation using a machine-learned density functional that avoids direct solution of the Kohn-Sham equations.

A Step towards Clerical Preferment: Secondary School Teachers' Careers in Early Modern Sweden

ERIC Educational Resources Information Center

Lindmark, Daniel

2004-01-01

This article investigates the function served by embarking on a teaching career in the Latin school system for recruitment to the clergy in early modern Sweden. The study is restricted to the eighty-nine teachers serving at Pitea Grammar School in Northern Sweden in the period from 1650 to 1849. The investigation pays considerable attention to the…

Modern Languages for Communication. Teaching the Curriculum: Checkpoint A, Grades K-6. Topics, Objectives, Activities in French, German, Italian, and Spanish.

ERIC Educational Resources Information Center

Yonkers City School District, NY.

The modern language curriculum guide for grades K-6 is designed to correlate with Checkpoint A of the New York State Syllabus. It presents major topics, listing instructional objectives, functions, skill areas, suggested instructional materials, suggested activities, cultural content, and games, songs, and puzzles. Introductory sections outline…

Emergence of modern marine ecosystems.

PubMed

Hull, Pincelli M

2017-06-05

The structure and function of marine ecosystems are not fixed. Instead, major innovations - from the origin of oxygenic photosynthesis, to the evolution of reefs or of deep bioturbation, to the rise of pelagic calcifiers - have changed biogeochemical cycles and ecosystem dynamics. As a result, modern marine ecosystems are fundamentally different from those in the distant past. Copyright © 2017 Elsevier Ltd. All rights reserved.

Classical Concepts of Social Solidarity as the Basis of Theoretical Studies on the Institutions of Modern Civil Society

ERIC Educational Resources Information Center

Naletova, Irina Vladimirovna; Okatov, Alexander Vladimirovich; Zhulikova, Olga Valentinovna

2016-01-01

Current importance of this investigation has been stipulated by the modern trends in the development of civil society. Differentiated processes of its development, increased significance of certain institutions of the civil society often require not just empirical description of the principal trends of the functions of civil society, but also need…

The problems of designing a multifunctional courtyard space of high-rise buildings by the example of residential development in Volgograd

NASA Astrophysics Data System (ADS)

Matovnikov, Sergei; Matovnikova, Natalia; Samoylenko, Polina

2018-03-01

The paper considers the issues of designing a modern courtyard space for high-rise buildings in Volgograd to obtain a multifunctional environment through the arrangement of new recreational territories and the search of innovative planning methods for urban landscape design. In professionals' opinion, the problem concerning the design and construction of recreational zones and greenery planting is very acute for Volgograd, such territories are often absent in many districts of the city. Generally, the decrease in the natural component and a low level of recreational territories improvement are typical for Volgograd. In addition, the problem of designing a modern urban courtyard space for high-rise buildings to obtain a multi-functional environment exists and requires a thorough investigation. The question is if there is a possibility to solve these difficult tasks by means of local design methods only or whether there should be a complex approach at the stage of the formation of master plans for modern residential areas and which modern design methods can ensure the creation of a courtyard space as a multi-functional environment. These questions as well as some other ones will be the topic of our paper.

Dry forests and wildland fires of the inland Northwest USA: contrasting the landscape ecology of the pre-settlement and modern eras.

Treesearch

Paul F. Hessburg; James K. Agee; Jerry F. Franklin

2005-01-01

Prior to Euro-American settlement, dry ponderosa pine and mixed conifer forests (hereafter, the "dry forests") of the Inland Northwest were burned by frequent low- or mixed-severity fires. These mostly surface fires maintained low and variable tree densities, light and patchy ground fuels, simplified forest structure, and favored fire-tolerant trees, such as...

Multiple Point Dynamic Gas Density Measurements Using Molecular Rayleigh Scattering

NASA Technical Reports Server (NTRS)

Seasholtz, Richard; Panda, Jayanta

1999-01-01

A nonintrusive technique for measuring dynamic gas density properties is described. Molecular Rayleigh scattering is used to measure the time-history of gas density simultaneously at eight spatial locations at a 50 kHz sampling rate. The data are analyzed using the Welch method of modified periodograms to reduce measurement uncertainty. Cross-correlations, power spectral density functions, cross-spectral density functions, and coherence functions may be obtained from the data. The technique is demonstrated using low speed co-flowing jets with a heated inner jet.

Statistics of primordial density perturbations from discrete seed masses

NASA Technical Reports Server (NTRS)

Scherrer, Robert J.; Bertschinger, Edmund

1991-01-01

The statistics of density perturbations for general distributions of seed masses with arbitrary matter accretion is examined. Formal expressions for the power spectrum, the N-point correlation functions, and the density distribution function are derived. These results are applied to the case of uncorrelated seed masses, and power spectra are derived for accretion of both hot and cold dark matter plus baryons. The reduced moments (cumulants) of the density distribution are computed and used to obtain a series expansion for the density distribution function. Analytic results are obtained for the density distribution function in the case of a distribution of seed masses with a spherical top-hat accretion pattern. More generally, the formalism makes it possible to give a complete characterization of the statistical properties of any random field generated from a discrete linear superposition of kernels. In particular, the results can be applied to density fields derived by smoothing a discrete set of points with a window function.

Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations.

PubMed

Egidi, Franco; Sun, Shichao; Goings, Joshua J; Scalmani, Giovanni; Frisch, Michael J; Li, Xiaosong

2017-06-13

We present a linear response formalism for the description of the electronic excitations of a noncollinear reference defined via Kohn-Sham spin density functional methods. A set of auxiliary variables, defined using the density and noncollinear magnetization density vector, allows the generalization of spin density functional kernels commonly used in collinear DFT to noncollinear cases, including local density, GGA, meta-GGA and hybrid functionals. Working equations and derivations of functional second derivatives with respect to the noncollinear density, required in the linear response noncollinear TDDFT formalism, are presented in this work. This formalism takes all components of the spin magnetization into account independent of the type of reference state (open or closed shell). As a result, the method introduced here is able to afford a nonzero local xc torque on the spin magnetization while still satisfying the zero-torque theorem globally. The formalism is applied to a few test cases using the variational exact-two-component reference including spin-orbit coupling to illustrate the capabilities of the method.

Work-function calculations for a symmetrical total-charge-density profile at the metallic surface

NASA Astrophysics Data System (ADS)

Wojciechowski, K. F.; Sobańska-Nowotnik, M.

1983-07-01

It is shown that, if the total-charge-density profile nT(x) at the surface of jellium satisfies the Budd-Vannimenus constraint and also is a symmetrical function of x, relative to the ordinate axis, then the work-function variation versus the Wigner-Seitz radius rs does not depend on the form of nT(x). Also the simple linear-density profile is used to calculate the work function by application of the variational principle for the energy, including the first and second density-gradient corrections to the kinetic energy and the first gradient correction to the exchange and correlation energy. The results for the work function are in good agreement with the polycrystalline values for low-density metals.

Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method

NASA Astrophysics Data System (ADS)

Oyama, Takuro; Ikabata, Yasuhiro; Seino, Junji; Nakai, Hiromi

2017-07-01

This Letter proposes a density functional treatment based on the two-component relativistic scheme at the infinite-order Douglas-Kroll-Hess (IODKH) level. The exchange-correlation energy and potential are calculated using the electron density based on the picture-change corrected density operator transformed by the IODKH method. Numerical assessments indicated that the picture-change uncorrected density functional terms generate significant errors, on the order of hartree for heavy atoms. The present scheme was found to reproduce the energetics in the four-component treatment with high accuracy.

Modern high powered led curing lights and their effect on pulp chamber temperature of bulk and incrementally cured composite resin.

PubMed

Oberholzer, T G; Makofane, M E; du Preez, I C; George, R

2012-06-01

Pulpal temperature changes induced by modern high powered light emitting diodes (LEDs) are of concern when used to cure composite resins. This study showed an increase in pulp chamber temperature with an increase in power density for all light cure units (LCU) when used to bulk cure composite resin. Amongst the three LEDs tested, the Elipar Freelight-2 recorded the highest temperature changes. Bulk curing recorded a significantly larger rise in pulp chamber temperature change than incrementally cured resin for all light types except for the Smartligh PS. Both the high powered LED and the conventional curing units can generate heat. Though this temperature rise may not be sufficient to cause irreversible pulpal damage, it would be safer to incrementally cure resins.

Toward a better understanding of the impact of mass transit air pollutants on human health.

PubMed

Kim, Ki-Hyun; Kumar, Pawan; Szulejko, Jan E; Adelodun, Adedeji A; Junaid, Muhammad Faisal; Uchimiya, Minori; Chambers, Scott

2017-05-01

Globally, modern mass transport systems whether by road, rail, water, or air generate airborne pollutants in both developing and developed nations. Air pollution is the primary human health concern originating from modern transportation, particularly in densely-populated urban areas. This review will specifically focus on the origin and the health impacts of carbonaceous traffic-related air pollutants (TRAP), including particulate matter (PM), volatile organic compounds (VOCs), and elemental carbon (EC). We conclude that the greatest current challenge regarding urban TRAP is understanding and evaluating the human health impacts well enough to set appropriate pollution control measures. Furthermore, we provide a detailed discussion regarding the effects of TRAP on local environments and pedestrian health in low and high traffic-density environments. Copyright © 2017 Elsevier Ltd. All rights reserved.

Restoring the consistency with the contact density theorem of a classical density functional theory of ions at a planar electrical double layer.

PubMed

Gillespie, Dirk

2014-11-01

Classical density functional theory (DFT) of fluids is a fast and efficient theory to compute the structure of the electrical double layer in the primitive model of ions where ions are modeled as charged, hard spheres in a background dielectric. While the hard-core repulsive component of this ion-ion interaction can be accurately computed using well-established DFTs, the electrostatic component is less accurate. Moreover, many electrostatic functionals fail to satisfy a basic theorem, the contact density theorem, that relates the bulk pressure, surface charge, and ion densities at their distances of closest approach for ions in equilibrium at a smooth, hard, planar wall. One popular electrostatic functional that fails to satisfy the contact density theorem is a perturbation approach developed by Kierlik and Rosinberg [Phys. Rev. A 44, 5025 (1991)PLRAAN1050-294710.1103/PhysRevA.44.5025] and Rosenfeld [J. Chem. Phys. 98, 8126 (1993)JCPSA60021-960610.1063/1.464569], where the full free-energy functional is Taylor-expanded around a bulk (homogeneous) reference fluid. Here, it is shown that this functional fails to satisfy the contact density theorem because it also fails to satisfy the known low-density limit. When the functional is corrected to satisfy this limit, a corrected bulk pressure is derived and it is shown that with this pressure both the contact density theorem and the Gibbs adsorption theorem are satisfied.

Density functional with full exact exchange, balanced nonlocality of correlations, and constraint satisfaction

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

Tao, Jianmin; Perdew, John P; Staroverov, Viktor N

2008-01-01

We construct a nonlocal density functional approximation with full exact exchange, while preserving the constraint-satisfaction approach and justified error cancellations of simpler semilocal functionals. This is achieved by interpolating between different approximations suitable for two extreme regions of the electron density. In a 'normal' region, the exact exchange-correlation hole density around an electron is semilocal because its spatial range is reduced by correlation and because it integrates over a narrow range to -1. These regions are well described by popular semilocal approximations (many of which have been constructed nonempirically), because of proper accuracy for a slowly-varying density or because ofmore » error cancellation between exchange and correlation. 'Abnormal' regions, where non locality is unveiled, include those in which exchange can dominate correlation (one-electron, nonuniform high-density, and rapidly-varying limits), and those open subsystems of fluctuating electron number over which the exact exchange-correlation hole integrates to a value greater than -1. Regions between these extremes are described by a hybrid functional mixing exact and semi local exchange energy densities locally (i.e., with a mixing fraction that is a function of position r and a functional of the density). Because our mixing fraction tends to 1 in the high-density limit, we employ full exact exchange according to the rigorous definition of the exchange component of any exchange-correlation energy functional. Use of full exact exchange permits the satisfaction of many exact constraints, but the nonlocality of exchange also requires balanced nonlocality of correlation. We find that this nonlocality can demand at least five empirical parameters (corresponding roughly to the four kinds of abnormal regions). Our local hybrid functional is perhaps the first accurate size-consistent density functional with full exact exchange. It satisfies other known exact constraints, including exactness for all one-electron densities, and provides an excellent, fit 1.0 the 223 molecular enthalpies of formation of the G3/99 set and the 42 reaction barrier heights of the BH42/03 set, improving both (but especially the latter) over most semilocal functionals and global hybrids. Exact constraints, physical insights, and paradigm examples hopefully suppress 'overfitting'.« less

Raman Optical Activity Spectra from Density Functional Perturbation Theory and Density-Functional-Theory-Based Molecular Dynamics.

PubMed

Luber, Sandra

2017-03-14

We describe the calculation of Raman optical activity (ROA) tensors from density functional perturbation theory, which has been implemented into the CP2K software package. Using the mixed Gaussian and plane waves method, ROA spectra are evaluated in the double-harmonic approximation. Moreover, an approach for the calculation of ROA spectra by means of density functional theory-based molecular dynamics is derived and used to obtain an ROA spectrum via time correlation functions, which paves the way for the calculation of ROA spectra taking into account anharmonicities and dynamic effects at ambient conditions.

The effect of altered dosage of a mutant allele of Teosinte branched 1 (tb1-ref) on the root system of modern maize

PubMed Central

2014-01-01

Background There was ancient human selection on the wild progenitor of modern maize, Balsas teosinte, for decreased shoot branching (tillering), in order to allow more nutrients to be diverted to grain. Mechanistically, the decline in shoot tillering has been associated with selection for increased expression of the major domestication gene Teosinte Branched 1 (Tb1) in shoot primordia. Therefore, TB1 has been defined as a repressor of shoot branching. It is known that plants respond to changes in shoot size by compensatory changes in root growth and architecture. However, it has not been reported whether altered TB1 expression affects any plant traits below ground. Previously, changes in dosage of a well-studied mutant allele of Tb1 in modern maize, called tb1-ref, from one to two copies, was shown to increase tillering. As a result, plants with two copies of the tb1-ref allele have a larger shoot biomass than heterozygotes. Here we used aeroponics to phenotype the effects of tb1-ref copy number on maize roots at macro-, meso- and micro scales of development. Results An increase in the tb1-ref copy number from one to two copies resulted in: (1) an increase in crown root number due to the cumulative initiation of crown roots from successive tillers; (2) higher density of first and second order lateral roots; and (3) reduced average lateral root length. The resulting increase in root system biomass in homozygous tb1-ref mutants balanced the increase in shoot biomass caused by enhanced tillering. These changes caused homozygous tb1-ref mutants of modern maize to more closely resemble its ancestor Balsas teosinte below ground. Conclusion We conclude that a decrease in TB1 function in maize results in a larger root system, due to an increase in the number of crown roots and lateral roots. Given that decreased TB1 expression results in a more highly branched and larger shoot, the impact of TB1 below ground may be direct or indirect. We discuss the potential implications of these findings for whole plant coordination of biomass accumulation and maize domestication. PMID:24524734

Significantly Enhanced Energy Storage Density by Modulating the Aspect Ratio of BaTiO3 Nanofibers

PubMed Central

Zhang, Dou; Zhou, Xuefan; Roscow, James; Zhou, Kechao; Wang, Lu; Luo, Hang; Bowen, Chris R.

2017-01-01

There is a growing need for high energy density capacitors in modern electric power supplies. The creation of nanocomposite systems based on one-dimensional nanofibers has shown great potential in achieving a high energy density since they can optimize the energy density by exploiting both the high permittivity of ceramic fillers and the high breakdown strength of the polymer matrix. In this paper, BaTiO3 nanofibers (NFs) with different aspect ratio were synthesized by a two-step hydrothermal method and the permittivity and energy storage of the P(VDF-HFP) nanocomposites were investigated. It is found that as the BaTiO3 NF aspect ratio and volume fraction increased the permittivity and maximum electric displacement of the nanocomposites increased, while the breakdown strength decreased. The nanocomposites with the highest aspect ratio BaTiO3 NFs exhibited the highest energy storage density at the same electric field. However, the nanocomposites with the lowest aspect ratio BaTiO3 NFs achieved the maximal energy storage density of 15.48 J/cm3 due to its higher breakdown strength. This contribution provides a potential route to prepare and tailor the properties of high energy density capacitor nanocomposites. PMID:28332636

Significantly Enhanced Energy Storage Density by Modulating the Aspect Ratio of BaTiO3 Nanofibers

NASA Astrophysics Data System (ADS)

Zhang, Dou; Zhou, Xuefan; Roscow, James; Zhou, Kechao; Wang, Lu; Luo, Hang; Bowen, Chris R.

2017-03-01

There is a growing need for high energy density capacitors in modern electric power supplies. The creation of nanocomposite systems based on one-dimensional nanofibers has shown great potential in achieving a high energy density since they can optimize the energy density by exploiting both the high permittivity of ceramic fillers and the high breakdown strength of the polymer matrix. In this paper, BaTiO3 nanofibers (NFs) with different aspect ratio were synthesized by a two-step hydrothermal method and the permittivity and energy storage of the P(VDF-HFP) nanocomposites were investigated. It is found that as the BaTiO3 NF aspect ratio and volume fraction increased the permittivity and maximum electric displacement of the nanocomposites increased, while the breakdown strength decreased. The nanocomposites with the highest aspect ratio BaTiO3 NFs exhibited the highest energy storage density at the same electric field. However, the nanocomposites with the lowest aspect ratio BaTiO3 NFs achieved the maximal energy storage density of 15.48 J/cm3 due to its higher breakdown strength. This contribution provides a potential route to prepare and tailor the properties of high energy density capacitor nanocomposites.

Significantly Enhanced Energy Storage Density by Modulating the Aspect Ratio of BaTiO3 Nanofibers.

PubMed

Zhang, Dou; Zhou, Xuefan; Roscow, James; Zhou, Kechao; Wang, Lu; Luo, Hang; Bowen, Chris R

2017-03-23

There is a growing need for high energy density capacitors in modern electric power supplies. The creation of nanocomposite systems based on one-dimensional nanofibers has shown great potential in achieving a high energy density since they can optimize the energy density by exploiting both the high permittivity of ceramic fillers and the high breakdown strength of the polymer matrix. In this paper, BaTiO 3 nanofibers (NFs) with different aspect ratio were synthesized by a two-step hydrothermal method and the permittivity and energy storage of the P(VDF-HFP) nanocomposites were investigated. It is found that as the BaTiO 3 NF aspect ratio and volume fraction increased the permittivity and maximum electric displacement of the nanocomposites increased, while the breakdown strength decreased. The nanocomposites with the highest aspect ratio BaTiO 3 NFs exhibited the highest energy storage density at the same electric field. However, the nanocomposites with the lowest aspect ratio BaTiO 3 NFs achieved the maximal energy storage density of 15.48 J/cm 3 due to its higher breakdown strength. This contribution provides a potential route to prepare and tailor the properties of high energy density capacitor nanocomposites.

Impurities in Antiferromagnetic Transition-Metal Oxides - Symmetry and Optical Transitions

NASA Astrophysics Data System (ADS)

Petersen, John Emil, III

The study of antiferromagnetic transition-metal oxides is an extremely active area in the physical sciences, where condensed matter physics, inorganic chemistry, and materials science blend together. The sheer number of potential commercial applications is staggering, but much of the fundamental science remains unexplained. This is not due to a lack of effort, however, as theorists have been struggling to understand these materials for decades - particularly the character of the band edges and first optical transitions. The difficulty lies in the strong correlation or Coloumb attraction between the electrons in the anisotropic d orbitals, which conventional band theory cannot describe adequately. The correlation problem is approached here by the well-accepted method of adding a Hubbard potential energy term to the ground state Hamiltonian, calculated within Density Functional Theory. The frequency-dependent complex dielectric function is calculated within the Independent Particle Approximation, and optical transitions are evaluated in multiple different ways. Peaks in the imaginary part of the dielectric function are compared energetically to orbitally decomposed density of states calculations. Optical transitions are typically analyzed in terms of atomic orbitals, which, strictly speaking, gives misleading results. Here, however, from the calculated data, two alternative interpretations are analyzed for each material studied. The first employs rigorous group theoretical analysis to determine allowed electric-dipole transitions, taking into account both orbital hybridization and crystal symmetry. The second interpretation is that of metal cation site hopping. In this interpretation, carriers hop from the x2 - y2 d orbital of one metal cation lattice site to the next metal cation site which is antiferromagnetically aligned. At times, thoughout this work, one interpretation is favorable to the other. Which interpretation is most valid depends on the material considered. For example, simple rock-salt transition-metal oxides are quite different from the high temperature superconducting cuprates. A range of materials is studied here, in order to gain a greater understanding of optical transitions in highly-correlated systems. In this work, O vacancies are introduced in NiO, along with Fe impurities, to understand better the band filling in the insulating behavior observed experimentally. These results are compared with those of La2NiO4, La2CuO4, La2-xSr xNiO4, and La2-xSrxCuO4. to elucidate the mechanisms behind the symmetry breaking phenomena in the Sr doped systems. As it turns out, indeed, the x2 - y2 orbital in these materials plays a critical role in spatial charge distribution, magnetic, and spin densities which are coupled to the dopant position in the lattice. The in-depth study of electronic and optical properties of transition-metal oxides presented here provides theoretical characterization of the infamous pseudogap in the cuprates - one of the greatest mysteries of modern solid state physics. In addition, via Density Functional Perturbation Theory, the phonon coupling with charge-density wave is explored in La2-xSr xNiO4 and found to be the dominant contributing factor to the colossal dielectric constant.

Exact density functional theory for ideal polymer fluids with nearest neighbor bonding constraints.

PubMed

Woodward, Clifford E; Forsman, Jan

2008-08-07

We present a new density functional theory of ideal polymer fluids, assuming nearest-neighbor bonding constraints. The free energy functional is expressed in terms of end site densities of chain segments and thus has a simpler mathematical structure than previously used expressions using multipoint distributions. This work is based on a formalism proposed by Tripathi and Chapman [Phys. Rev. Lett. 94, 087801 (2005)]. Those authors obtain an approximate free energy functional for ideal polymers in terms of monomer site densities. Calculations on both repulsive and attractive surfaces show that their theory is reasonably accurate in some cases, but does differ significantly from the exact result for longer polymers with attractive surfaces. We suggest that segment end site densities, rather than monomer site densities, are the preferred choice of "site functions" for expressing the free energy functional of polymer fluids. We illustrate the application of our theory to derive an expression for the free energy of an ideal fluid of infinitely long polymers.

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

Constantin, Lucian A.; Fabiano, Eduardo; Della Sala, Fabio

We introduce a novel non-local ingredient for the construction of exchange density functionals: the reduced Hartree parameter, which is invariant under the uniform scaling of the density and represents the exact exchange enhancement factor for one- and two-electron systems. The reduced Hartree parameter is used together with the conventional meta-generalized gradient approximation (meta-GGA) semilocal ingredients (i.e., the electron density, its gradient, and the kinetic energy density) to construct a new generation exchange functional, termed u-meta-GGA. This u-meta-GGA functional is exact for the exchange of any one- and two-electron systems, is size-consistent and non-empirical, satisfies the uniform density scaling relation, andmore » recovers the modified gradient expansion derived from the semiclassical atom theory. For atoms, ions, jellium spheres, and molecules, it shows a good accuracy, being often better than meta-GGA exchange functionals. Our construction validates the use of the reduced Hartree ingredient in exchange-correlation functional development, opening the way to an additional rung in the Jacob’s ladder classification of non-empirical density functionals.« less

Microscopically based energy density functionals for nuclei using the density matrix expansion: Implementation and pre-optimization

NASA Astrophysics Data System (ADS)

Stoitsov, M.; Kortelainen, M.; Bogner, S. K.; Duguet, T.; Furnstahl, R. J.; Gebremariam, B.; Schunck, N.

2010-11-01

In a recent series of articles, Gebremariam, Bogner, and Duguet derived a microscopically based nuclear energy density functional by applying the density matrix expansion (DME) to the Hartree-Fock energy obtained from chiral effective field theory two- and three-nucleon interactions. Owing to the structure of the chiral interactions, each coupling in the DME functional is given as the sum of a coupling constant arising from zero-range contact interactions and a coupling function of the density arising from the finite-range pion exchanges. Because the contact contributions have essentially the same structure as those entering empirical Skyrme functionals, a microscopically guided Skyrme phenomenology has been suggested in which the contact terms in the DME functional are released for optimization to finite-density observables to capture short-range correlation energy contributions from beyond Hartree-Fock. The present article is the first attempt to assess the ability of the newly suggested DME functional, which has a much richer set of density dependencies than traditional Skyrme functionals, to generate sensible and stable results for nuclear applications. The results of the first proof-of-principle calculations are given, and numerous practical issues related to the implementation of the new functional in existing Skyrme codes are discussed. Using a restricted singular value decomposition optimization procedure, it is found that the new DME functional gives numerically stable results and exhibits a small but systematic reduction of our test χ2 function compared to standard Skyrme functionals, thus justifying its suitability for future global optimizations and large-scale calculations.

A reference-modified density functional theory: An application to solvation free-energy calculations for a Lennard-Jones solution.

PubMed

Sumi, Tomonari; Maruyama, Yutaka; Mitsutake, Ayori; Koga, Kenichiro

2016-06-14

In the conventional classical density functional theory (DFT) for simple fluids, an ideal gas is usually chosen as the reference system because there is a one-to-one correspondence between the external field and the density distribution function, and the exact intrinsic free-energy functional is available for the ideal gas. In this case, the second-order density functional Taylor series expansion of the excess intrinsic free-energy functional provides the hypernetted-chain (HNC) approximation. Recently, it has been shown that the HNC approximation significantly overestimates the solvation free energy (SFE) for an infinitely dilute Lennard-Jones (LJ) solution, especially when the solute particles are several times larger than the solvent particles [T. Miyata and J. Thapa, Chem. Phys. Lett. 604, 122 (2014)]. In the present study, we propose a reference-modified density functional theory as a systematic approach to improve the SFE functional as well as the pair distribution functions. The second-order density functional Taylor series expansion for the excess part of the intrinsic free-energy functional in which a hard-sphere fluid is introduced as the reference system instead of an ideal gas is applied to the LJ pure and infinitely dilute solution systems and is proved to remarkably improve the drawbacks of the HNC approximation. Furthermore, the third-order density functional expansion approximation in which a factorization approximation is applied to the triplet direct correlation function is examined for the LJ systems. We also show that the third-order contribution can yield further refinements for both the pair distribution function and the excess chemical potential for the pure LJ liquids.

Geo-ethical dimension of community's safety: rural and urban population vulnerability analysis methodology

NASA Astrophysics Data System (ADS)

Kostyuchenko, Yuriy; Movchan, Dmytro; Kopachevsky, Ivan; Yuschenko, Maxim

2016-04-01

Modern world based on relations more than on causalities, so communicative, socio-economic, and socio-cultural issues are important to understand nature of risks and to make correct, ethical decisions. Today major part of risk analysts declared new nature of modern risks. We faced coherent or systemic risks, realization of which leads to domino effect, unexpected growing of losses and fatalities. This type of risks originated by complicated nature of heterogeneous environment, close interconnection of engineering networks, and changing structure of society. Heterogeneous multi-agent environment generates systemic risks, which requires analyze multi-source data with sophisticated tools. Formal basis for analysis of this type of risks is developed during last 5-7 years. But issues of social fairness, ethics, and education require further development. One aspect of analysis of social issues of risk management is studied in this paper. Formal algorithm for quantitative analysis of multi-source data analysis is proposed. As it was demonstrated, using proposed methodological base and the algorithm, it is possible to obtain regularized spatial-temporal distribution of investigated parameters over whole observation period with rectified reliability and controlled uncertainty. The result of disaster data analysis demonstrates that about half of direct disaster damage might be caused by social factors: education, experience and social behaviour. Using data presented also possible to estimate quantitative parameters of the losses distributions: a relation between education, age, experience, and losses; as well as vulnerability (in terms of probable damage) toward financial status in current social density. It is demonstrated that on wide-scale range an education determines risk perception and so vulnerability of societies. But on the local level there are important heterogeneities. Land-use and urbanization structure influencing to vulnerability essentially. The way to calculate a distribution of losses connected with decision making in land-use is demonstrated. Rural community's vulnerability determines by water availability, quality of soils, effectiveness of land use (including climate change adaptation), intensity of pollutions, crop productivity variations during the period of crop rotation, annual national distribution of crops output, and distance to city centres. It should noted here that "distance to city centres" is not comprehensive indicator of market accessibility in general case: quality and availability of transport infrastructure should be described more detailed on the next stages of analysis. Urban population vulnerability determines by distribution of urban fractures and quality urban environment: density, quality and availability of infrastructure, balance between industrial, residential and recreational zones, effectiveness of urban land use and landscape management, and social policy, particularly, employment. Population density is closely connected with social density, with communications and decision making. Social learning, as the function of social communications, is the way to increase sustainability. Also it possible to say that social sustainability is a function of intensity and efficiency of communications between interlinked and interacted networks in the heterogeneous environment. Therefore the results of study demonstrated that risk management study should includes issues of risk and threats perception, which should be described in framework of appropriate tools and approaches connected with ethical dimension of vulnerability. For instance, problems of accessibility and availability of safety resources in view of social fairness and socio-economic dynamics should be included into future studies in field of risk analysis.

Basis convergence of range-separated density-functional theory.

PubMed

Franck, Odile; Mussard, Bastien; Luppi, Eleonora; Toulouse, Julien

2015-02-21

Range-separated density-functional theory (DFT) is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation. Among the advantages of using many-body methods for the long-range part of the electron-electron interaction is that they are much less sensitive to the one-electron atomic basis compared to the case of the standard Coulomb interaction. Here, we provide a detailed study of the basis convergence of range-separated density-functional theory. We study the convergence of the partial-wave expansion of the long-range wave function near the electron-electron coalescence. We show that the rate of convergence is exponential with respect to the maximal angular momentum L for the long-range wave function, whereas it is polynomial for the case of the Coulomb interaction. We also study the convergence of the long-range second-order Møller-Plesset correlation energy of four systems (He, Ne, N2, and H2O) with cardinal number X of the Dunning basis sets cc - p(C)V XZ and find that the error in the correlation energy is best fitted by an exponential in X. This leads us to propose a three-point complete-basis-set extrapolation scheme for range-separated density-functional theory based on an exponential formula.

Sink or swim? Bone density as a mechanism for buoyancy control in early cetaceans.

PubMed

Gray, Noel-Marie; Kainec, Kimberly; Madar, Sandra; Tomko, Lucas; Wolfe, Scott

2007-06-01

Previous analyses have shown that secondarily aquatic tetrapods, including whales, exhibit osteological adaptations to life in water as part of their complex buoyancy control systems. These structural specializations of bone span hyperostosis through osteoporosis. The past 15 years of paleontological effort has provided an unprecedented opportunity to examine the osteological transformation of whales as they make their transition to an obligate aquatic lifestyle over a 10-million-year period. It is hypothesized that whales manifest their osteological specialization in the same manner as extant semiaquatic and fully aquatic mammals. This study presents and analysis of the microstructural features of bone in early and late archaic cetaceans, and in a comparative sample of modern terrestrial, semiaquatic, and aquatic mammals. Bone histology was examined from the ribs of 10 fossilized individuals representing five early cetacean families, including Pakicetidae, Ambulocetidae, Protocetidae, Remintonocetidae, and Basilosauridae. Comparisons were then made with rib histology from nine genera of extant mammals including: Odocoileus (deer), Bos (cow), Equus (horse), Canis (dog), Lutra (river otter), Enhydra (sea otter), Choeropsis (pygmy hippo), Trichechus (sea cow), and Delphinus (dolphin). Results show that the transition from terrestrial, to semiaquatic, to obligate aquatic locomotion in archaeocetes involved a radical shift in bone function achieved by means of profound changes at the microstructural level. A surprising finding was that microstructural change predates gross anatomical shift in archaeocetes associated with swimming. Histological analysis shows that high bone density is an aquatic specialization that provides static buoyancy control (ballast) for animals living in shallow water, while low bone density is associated with dynamic buoyancy control for animals living in deep water. Thus, there was a shift from the typical terrestrial form, to osteopetrosis and pachyosteosclerosis, and then to osteoporosis in the first quarter of cetacean evolutionary history. 2007 Wiley-Liss, Inc.

Use of selection indices to model the functional response of predators

USGS Publications Warehouse

Joly, D.O.; Patterson, B.R.

2003-01-01

The functional response of a predator to changing prey density is an important determinant of stability of predatora??prey systems. We show how Manly's selection indices can be used to distinguish between hyperbolic and sigmoidal models of a predator functional response to primary prey density in the presence of alternative prey. Specifically, an inverse relationship between prey density and preference for that prey results in a hyperbolic functional response while a positive relationship can yield either a hyperbolic or sigmoidal functional response, depending on the form and relative magnitudes of the density-dependent preference model, attack rate, and handling time. As an example, we examine wolf (Canis lupus) functional response to moose (Alces alces) density in the presence of caribou (Rangifer tarandus). The use of selection indices to evaluate the form of the functional response has significant advantages over previous attempts to fit Holling's functional response curves to killing-rate data directly, including increased sensitivity, use of relatively easily collected data, and consideration of other explanatory factors (e.g., weather, seasons, productivity).

Locality of correlation in density functional theory

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

Burke, Kieron; Cancio, Antonio; Gould, Tim

The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi (TF) approximation in the non-relativistic semiclassical (or large-Z) limit for all matter, i.e., the kinetic energy becomes local. Exchange also becomes local in this limit. Numerical data on the correlation energy of atoms support the conjecture that this is also true for correlation, but much less relevant to atoms. We illustrate how expansions around a large particle number are equivalent to local density approximations and their strong relevance to density functional approximations. Analyzing highly accurate atomic correlation energies, we show that E{sub C} → −A{sub C} ZlnZ +more » B{sub C}Z as Z → ∞, where Z is the atomic number, A{sub C} is known, and we estimate B{sub C} to be about 37 mhartree. The local density approximation yields A{sub C} exactly, but a very incorrect value for B{sub C}, showing that the local approximation is less relevant for the correlation alone. This limit is a benchmark for the non-empirical construction of density functional approximations. We conjecture that, beyond atoms, the leading correction to the local density approximation in the large-Z limit generally takes this form, but with B{sub C} a functional of the TF density for the system. The implications for the construction of approximate density functionals are discussed.« less

Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices

DOE PAGES

Hubertus J. J. van Dam

2016-04-27

Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of noninteracting particles, is the workhorse of the theory. The particular form of the Kohn-Sham wave function admits only idempotent one-electron density matrices whereas wave functions of correlated electrons in post-Hartree-Fock methods invariably have fractional occupation numbers. Here we show that by generalizing the orbital concept and introducing a suitable dot product as well as a probability density, a noninteracting system can be chosen that can represent the one-electron density matrix of any system, even one with fractionalmore » occupation numbers. This fictitious system ensures that the exact electron density is accessible within density functional theory. It can also serve as the basis for reduced density matrix functional theory. Moreover, to aid the analysis of the results the orbitals may be assigned energies from a mean-field Hamiltonian. This produces energy levels that are akin to Hartree-Fock orbital energies such that conventional analyses based on Koopmans' theorem are available. Lastly, this system is convenient in formalisms that depend on creation and annihilation operators as they are trivially applied to single-determinant wave functions.« less

Convolute laminations — a theoretical analysis: example of a Pennsylvanian sandstone

NASA Astrophysics Data System (ADS)

Visher, Glenn S.; Cunningham, Russ D.

1981-03-01

Data from an outcropping laminated interval were collected and analyzed to test the applicability of a theoretical model describing instability of layered systems. Rayleigh—Taylor wave perturbations result at the interface between fluids of contrasting density, viscosity, and thickness. In the special case where reverse density and viscosity interlaminations are developed, the deformation response produces a single wave with predictable amplitudes, wavelengths, and amplification rates. Physical measurements from both the outcropping section and modern sediments suggest the usefulness of the model for the interpretation of convolute laminations. Internal characteristics of the stratigraphic interval, and the developmental sequence of convoluted beds, are used to document the developmental history of these structures.

Looking Back, Moving Forward: How the Civil Rights Era Church Can Guide the Modern Black Church in Improving Black Student Achievement

ERIC Educational Resources Information Center

Gaines, Robert W., II

2010-01-01

As the operational center of the Civil Rights Movement, the Black church fostered community, functioned as an educative space, and promoted collaborative efforts among churches. Similarly, the modern Black church has the opportunity to invest in educating, organizing, and mobilizing people within the church and the local community. By investing in…

The Development of Requests by L2 Learners of Modern Standard Arabic: A Longitudinal and Cross-Sectional Study

ERIC Educational Resources Information Center

Al-Gahtani, Saad; Roever, Carsten

2015-01-01

This study examined the development of requests made by second language (L2) learners of Modern Standard Arabic at four levels of L2 ability. The study used longitudinal and cross-sectional data collection to investigate how learners' performance of requests developed over a five-month period and differed as a function of ability level. The…

Influence of the volume and density functions within geometric models for estimating trunk inertial parameters.

PubMed

Wicke, Jason; Dumas, Genevieve A

2010-02-01

The geometric method combines a volume and a density function to estimate body segment parameters and has the best opportunity for developing the most accurate models. In the trunk, there are many different tissues that greatly differ in density (e.g., bone versus lung). Thus, the density function for the trunk must be particularly sensitive to capture this diversity, such that accurate inertial estimates are possible. Three different models were used to test this hypothesis by estimating trunk inertial parameters of 25 female and 24 male college-aged participants. The outcome of this study indicates that the inertial estimates for the upper and lower trunk are most sensitive to the volume function and not very sensitive to the density function. Although it appears that the uniform density function has a greater influence on inertial estimates in the lower trunk region than in the upper trunk region, this is likely due to the (overestimated) density value used. When geometric models are used to estimate body segment parameters, care must be taken in choosing a model that can accurately estimate segment volumes. Researchers wanting to develop accurate geometric models should focus on the volume function, especially in unique populations (e.g., pregnant or obese individuals).

Velocity fluctuations of a heavy particle interacting with a hot and cold gas: Applications to molecular ion traps

NASA Astrophysics Data System (ADS)

Vaca, Christian; Bruinsma, Robijn; Levine, Alex J.

2014-03-01

Understanding the stochastic motion of a heavy particle in a gas of lighter ones is a classic problem in statistical mechanics. Alkemade, MacDonald, and Van Kampen (AMvK) analyzed this problem in one dimension, computing the velocity distribution function of the heavy particle in a perturbation expansion using the ratio of mass of the light to the heavy particle as a small parameter. Novel tests of this theory are now being provided by modern molecular ion traps [arXiv:1310.5190]. In such experiments, the heavy molecular ion interacts with a cold gas used for sympathetic cooling and low density hot gasses that leak into the system. Thus, the heavy ion is maintained in a complex nonequilibrium state due to its interactions with the hot and cold gasses. In this talk, we present an extension of the AMvK model appropriate to these experiments. Using new analytic and computational techniques, we explore the time-dependent velocity distribution function of the molecular ion interacting with the gasses including higher order perturbative corrections necessary to discuss the case in which the ion's mass is not significantly larger than that of the other two species. Using this analysis we address the experimental observation of non-Gaussian velocity distributions of the heavy ions.

Density, structure, and dynamics of water: The effect of van der Waals interactions

NASA Astrophysics Data System (ADS)

Wang, Jue; Román-Pérez, G.; Soler, Jose M.; Artacho, Emilio; Fernández-Serra, M.-V.

2011-01-01

It is known that ab initio molecular dynamics (AIMD) simulations of liquid water at ambient conditions, based on the generalized gradient approximation (GGA) to density functional theory (DFT), with commonly used functionals fail to produce structural and diffusive properties in reasonable agreement with experiment. This is true for canonical, constant temperature simulations where the density of the liquid is fixed to the experimental density. The equilibrium density, at ambient conditions, of DFT water has recently been shown by Schmidt et al. [J. Phys. Chem. B, 113, 11959 (2009)] to be underestimated by different GGA functionals for exchange and correlation, and corrected by the addition of interatomic pair potentials to describe van der Waals (vdW) interactions. In this contribution we present a DFT-AIMD study of liquid water using several GGA functionals as well as the van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)]. As expected, we find that the density of water is grossly underestimated by GGA functionals. When a vdW-DF is used, the density improves drastically and the experimental diffusivity is reproduced without the need of thermal corrections. We analyze the origin of the density differences between all the functionals. We show that the vdW-DF increases the population of non-H-bonded interstitial sites, at distances between the first and second coordination shells. However, it excessively weakens the H-bond network, collapsing the second coordination shell. This structural problem is partially associated to the choice of GGA exchange in the vdW-DF. We show that a different choice for the exchange functional is enough to achieve an overall improvement both in structure and diffusivity.

Modeling urbanization patterns at a global scale with generative adversarial networks

NASA Astrophysics Data System (ADS)

Albert, A. T.; Strano, E.; Gonzalez, M.

2017-12-01

Current demographic projections show that, in the next 30 years, global population growth will mostly take place in developing countries. Coupled with a decrease in density, such population growth could potentially double the land occupied by settlements by 2050. The lack of reliable and globally consistent socio-demographic data, coupled with the limited predictive performance underlying traditional urban spatial explicit models, call for developing better predictive methods, calibrated using a globally-consistent dataset. Thus, richer models of the spatial interplay between the urban built-up land, population distribution and energy use are central to the discussion around the expansion and development of cities, and their impact on the environment in the context of a changing climate. In this talk we discuss methods for, and present an analysis of, urban form, defined as the spatial distribution of macroeconomic quantities that characterize a city, using modern machine learning methods and best-available remote-sensing data for the world's largest 25,000 cities. We first show that these cities may be described by a small set of patterns in radial building density, nighttime luminosity, and population density, which highlight, to first order, differences in development and land use across the world. We observe significant, spatially-dependent variance around these typical patterns, which would be difficult to model using traditional statistical methods. We take a first step in addressing this challenge by developing CityGAN, a conditional generative adversarial network model for simulating realistic urban forms. To guide learning and measure the quality of the simulated synthetic cities, we develop a specialized loss function for GAN optimization that incorporates standard spatial statistics used by urban analysis experts. Our framework is a stark departure from both the standard physics-based approaches in the literature (that view urban forms as fractals with a scale-free behavior), and the traditional statistical learning approaches (whereby values of individual pixels are modeled as functions of locally-defined, hand-engineered features). This is a first-of-its-kind analysis of urban forms using data at a planetary scale.

Recent developments in LIBXC - A comprehensive library of functionals for density functional theory

NASA Astrophysics Data System (ADS)

Lehtola, Susi; Steigemann, Conrad; Oliveira, Micael J. T.; Marques, Miguel A. L.

2018-01-01

LIBXC is a library of exchange-correlation functionals for density-functional theory. We are concerned with semi-local functionals (or the semi-local part of hybrid functionals), namely local-density approximations, generalized-gradient approximations, and meta-generalized-gradient approximations. Currently we include around 400 functionals for the exchange, correlation, and the kinetic energy, spanning more than 50 years of research. Moreover, LIBXC is by now used by more than 20 codes, not only from the atomic, molecular, and solid-state physics, but also from the quantum chemistry communities.

[The history of nursing development in the Republic of China].

PubMed

Liu, Chung-Tung

2006-06-01

Modern nursing was introduced into China (and Taiwan) as part of the general Westernization of Chinese culture. It was accepted in its Western and modern form along with medicine as a part of China's modernization. Looking after the sick, one of the basic functions of any society, has traditionally been performed by women. Such basic social function cannot be ignored. Therefore, at the beginning of this paper, the traditional healing and caring systems in China prior to the influence of the West are examined. The second part of this paper shows that the strategy of nineteenth century reformers and later leaders from England and America was incorporated into modern Chinese nursing. Also, patriotic feelings opposed to imperialism and indignation over the Sino-Japanese War benefited the growth of domestic nursing. The last part of this paper examines recent developments and the current status of nursing in Taiwan. Overall, the more than a century of modern nursing history in the R.O.C. is infused with a complex mixture of cultural borrowing from the West, anti-imperialist experience, colonialist influences, and ethical and gender issues. The study methodology adopted for this essay follows that used by Robert Elias. Both the synchronic social context and diachronic historical processes are considered in order to illuminate and highlight the critical events that shaped the history of nursing in the ROC. Due to the researcher's personal academic background and interest, sociological and feminist perspectives were taken while investigating and analyzing materials.

A meta-GGA level screened range-separated hybrid functional by employing short range Hartree-Fock with a long range semilocal functional.

PubMed

Jana, Subrata; Samal, Prasanjit

2018-03-28

The range-separated hybrid density functionals are very successful in describing a wide range of molecular and solid-state properties accurately. In principle, such functionals are designed from spherically averaged or system averaged as well as reverse engineered exchange holes. In the present attempt, the screened range-separated hybrid functional scheme has been applied to the meta-GGA rung by using the density matrix expansion based semilocal exchange hole (or functional). The hybrid functional proposed here utilizes the spherically averaged density matrix expansion based exchange hole in the range separation scheme. For slowly varying density correction the range separation scheme is employed only through the local density approximation based exchange hole coupled with the corresponding fourth order gradient approximate Tao-Mo enhancement factor. The comprehensive testing and performance of the newly constructed functional indicates its applicability in describing several molecular properties. The most appealing feature of this present screened hybrid functional is that it will be practically very useful in describing solid-state properties at the meta-GGA level.

Dynamic multipopulation and density dependent evolutionary games related to replicator dynamics. A metasimplex concept.

PubMed

Argasinski, Krzysztof

2006-07-01

This paper contains the basic extensions of classical evolutionary games (multipopulation and density dependent models). It is shown that classical bimatrix approach is inconsistent with other approaches because it does not depend on proportion between populations. The main conclusion is that interspecific proportion parameter is important and must be considered in multipopulation models. The paper provides a synthesis of both extensions (a metasimplex concept) which solves the problem intrinsic in the bimatrix model. It allows us to model interactions among any number of subpopulations including density dependence effects. We prove that all modern approaches to evolutionary games are closely related. All evolutionary models (except classical bimatrix approaches) can be reduced to a single population general model by a simple change of variables. Differences between classic bimatrix evolutionary games and a new model which is dependent on interspecific proportion are shown by examples.

On the mechanism of charge transport in low density polyethylene

NASA Astrophysics Data System (ADS)

Upadhyay, Avnish K.; Reddy, C. C.

2017-08-01

Polyethylene based polymeric insulators, are being increasingly used in the power industry for their inherent advantages over conventional insulation materials. Specifically, modern power cables are almost made with these materials, replacing the mass-impregnated oil-paper cable technology. However, for ultra-high dc voltage applications, the use of these polymeric cables is hindered by ununderstood charge transport and accumulation. The conventional conduction mechanisms (Pool-Frenkel, Schottky, etc.) fail to track high-field charge transport in low density polyethylene, which is semi-crystalline in nature. Until now, attention was devoted mainly to the amorphous region of the material. In this paper, authors propose a novel mechanism for conduction in low density polyethylene, which could successfully track experimental results. As an implication, a novel, substantial relationship is established for electrical conductivity that could be effectively used for understanding conduction and breakdown in polyethylene, which is vital for successful development of ultra-high voltage dc cables.

The study of helicon plasma source.

PubMed

Miao, Ting-Ting; Zhao, Hong-Wei; Liu, Zhan-Wen; Shang, Yong; Sun, Liang-Ting; Zhang, Xue-Zhen; Zhao, Huan-Yu

2010-02-01

Helicon plasma source is known as efficient generator of uniform and high density plasma. A helicon plasma source was developed for investigation of plasma neutralization and plasma lens in the Institute of Modern Physics in China. In this paper, the characteristics of helicon plasma have been studied by using Langmuir four-probe and a high argon plasma density up to 3.9x10(13) cm(-3) have been achieved with the Nagoya type III antenna at the conditions of the magnetic intensity of 200 G, working gas pressure of 2.8x10(-3) Pa, and rf power of 1200 W with a frequency of 27.12 MHz. In the experiment, the important phenomena have been found: for a given magnetic induction intensity, the plasma density became greater with the increase in rf power and tended to saturation, and the helicon mode appeared at the rf power between 200 and 400 W.

Nanoscale temperature mapping in operating microelectronic devices

DOE PAGES

Mecklenburg, Matthew; Hubbard, William A.; White, E. R.; ...

2015-02-05

We report that modern microelectronic devices have nanoscale features that dissipate power nonuniformly, but fundamental physical limits frustrate efforts to detect the resulting temperature gradients. Contact thermometers disturb the temperature of a small system, while radiation thermometers struggle to beat the diffraction limit. Exploiting the same physics as Fahrenheit’s glass-bulb thermometer, we mapped the thermal expansion of Joule-heated, 80-nanometer-thick aluminum wires by precisely measuring changes in density. With a scanning transmission electron microscope (STEM) and electron energy loss spectroscopy (EELS), we quantified the local density via the energy of aluminum’s bulk plasmon. Rescaling density to temperature yields maps with amore » statistical precision of 3 kelvin/hertz ₋1/2, an accuracy of 10%, and nanometer-scale resolution. Lastly, many common metals and semiconductors have sufficiently sharp plasmon resonances to serve as their own thermometers.« less

Designing Carbon Based Supercapacitors with High Energy Density: A Summary of Recent Progress.

PubMed

Han, Yi; Lai, Zhengzhe; Wang, Zifan; Yu, Minghao; Tong, Yexiang; Lu, Xihong

2018-05-23

Carbon based supercapacitors (CSCs), with high output power and long lifespan, are considered as promising power sources for modern electronic devices. The rush to find new approaches for optimizing their electrochemical behaviors is still vibrant, and particularly, widespread enthusiasm was focused on improving the energy density of CSCs through improving the specific capacitance and expanding the operating voltage. In this regard, this article provides a brief review about recent progress and new understanding about the assembly of CSCs with high energy density. Novel applied strategies were highlighted and discussed from the aspects of electrolyte, electrodes, and device modulation. Dynamic and mechanism factors associated with the energy storage process of CSCs are particularly emphasized. Finally, the opportunities and challenges are elaborated in the hope of guiding the promising direction for the design of high-energy CSCs. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

The large-scale correlations of multicell densities and profiles: implications for cosmic variance estimates

NASA Astrophysics Data System (ADS)

Codis, Sandrine; Bernardeau, Francis; Pichon, Christophe

2016-08-01

In order to quantify the error budget in the measured probability distribution functions of cell densities, the two-point statistics of cosmic densities in concentric spheres is investigated. Bias functions are introduced as the ratio of their two-point correlation function to the two-point correlation of the underlying dark matter distribution. They describe how cell densities are spatially correlated. They are computed here via the so-called large deviation principle in the quasi-linear regime. Their large-separation limit is presented and successfully compared to simulations for density and density slopes: this regime is shown to be rapidly reached allowing to get sub-percent precision for a wide range of densities and variances. The corresponding asymptotic limit provides an estimate of the cosmic variance of standard concentric cell statistics applied to finite surveys. More generally, no assumption on the separation is required for some specific moments of the two-point statistics, for instance when predicting the generating function of cumulants containing any powers of concentric densities in one location and one power of density at some arbitrary distance from the rest. This exact `one external leg' cumulant generating function is used in particular to probe the rate of convergence of the large-separation approximation.

A Density Functional for Liquid 3He Based on the Aziz Potential

NASA Astrophysics Data System (ADS)

Barranco, M.; Hernández, E. S.; Mayol, R.; Navarro, J.; Pi, M.; Szybisz, L.

2006-09-01

We propose a new class of density functionals for liquid 3He based on the Aziz helium-helium interaction screened at short distances by the microscopically calculated two-body distribution function g(r). Our aim is to reduce to a minumum the unavoidable phenomenological ingredients inherent to any density functional approach. Results for the homogeneous liquid and droplets are presented and discussed.

LSMS

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

Eisenbach, Markus; Li, Ying Wai; Liu, Xianglin

2017-12-01

LSMS is a first principles, Density Functional theory based, electronic structure code targeted mainly at materials applications. LSMS calculates the local spin density approximation to the diagonal part of the electron Green's function. The electron/spin density and energy are easily determined once the Green's function is known. Linear scaling with system size is achieved in the LSMS by using several unique properties of the real space multiple scattering approach to the Green's function.

Single-chip microprocessor that communicates directly using light

NASA Astrophysics Data System (ADS)

Sun, Chen; Wade, Mark T.; Lee, Yunsup; Orcutt, Jason S.; Alloatti, Luca; Georgas, Michael S.; Waterman, Andrew S.; Shainline, Jeffrey M.; Avizienis, Rimas R.; Lin, Sen; Moss, Benjamin R.; Kumar, Rajesh; Pavanello, Fabio; Atabaki, Amir H.; Cook, Henry M.; Ou, Albert J.; Leu, Jonathan C.; Chen, Yu-Hsin; Asanović, Krste; Ram, Rajeev J.; Popović, Miloš A.; Stojanović, Vladimir M.

2015-12-01

Data transport across short electrical wires is limited by both bandwidth and power density, which creates a performance bottleneck for semiconductor microchips in modern computer systems—from mobile phones to large-scale data centres. These limitations can be overcome by using optical communications based on chip-scale electronic-photonic systems enabled by silicon-based nanophotonic devices8. However, combining electronics and photonics on the same chip has proved challenging, owing to microchip manufacturing conflicts between electronics and photonics. Consequently, current electronic-photonic chips are limited to niche manufacturing processes and include only a few optical devices alongside simple circuits. Here we report an electronic-photonic system on a single chip integrating over 70 million transistors and 850 photonic components that work together to provide logic, memory, and interconnect functions. This system is a realization of a microprocessor that uses on-chip photonic devices to directly communicate with other chips using light. To integrate electronics and photonics at the scale of a microprocessor chip, we adopt a ‘zero-change’ approach to the integration of photonics. Instead of developing a custom process to enable the fabrication of photonics, which would complicate or eliminate the possibility of integration with state-of-the-art transistors at large scale and at high yield, we design optical devices using a standard microelectronics foundry process that is used for modern microprocessors. This demonstration could represent the beginning of an era of chip-scale electronic-photonic systems with the potential to transform computing system architectures, enabling more powerful computers, from network infrastructure to data centres and supercomputers.

Single-chip microprocessor that communicates directly using light.

PubMed

Sun, Chen; Wade, Mark T; Lee, Yunsup; Orcutt, Jason S; Alloatti, Luca; Georgas, Michael S; Waterman, Andrew S; Shainline, Jeffrey M; Avizienis, Rimas R; Lin, Sen; Moss, Benjamin R; Kumar, Rajesh; Pavanello, Fabio; Atabaki, Amir H; Cook, Henry M; Ou, Albert J; Leu, Jonathan C; Chen, Yu-Hsin; Asanović, Krste; Ram, Rajeev J; Popović, Miloš A; Stojanović, Vladimir M

2015-12-24

Data transport across short electrical wires is limited by both bandwidth and power density, which creates a performance bottleneck for semiconductor microchips in modern computer systems--from mobile phones to large-scale data centres. These limitations can be overcome by using optical communications based on chip-scale electronic-photonic systems enabled by silicon-based nanophotonic devices. However, combining electronics and photonics on the same chip has proved challenging, owing to microchip manufacturing conflicts between electronics and photonics. Consequently, current electronic-photonic chips are limited to niche manufacturing processes and include only a few optical devices alongside simple circuits. Here we report an electronic-photonic system on a single chip integrating over 70 million transistors and 850 photonic components that work together to provide logic, memory, and interconnect functions. This system is a realization of a microprocessor that uses on-chip photonic devices to directly communicate with other chips using light. To integrate electronics and photonics at the scale of a microprocessor chip, we adopt a 'zero-change' approach to the integration of photonics. Instead of developing a custom process to enable the fabrication of photonics, which would complicate or eliminate the possibility of integration with state-of-the-art transistors at large scale and at high yield, we design optical devices using a standard microelectronics foundry process that is used for modern microprocessors. This demonstration could represent the beginning of an era of chip-scale electronic-photonic systems with the potential to transform computing system architectures, enabling more powerful computers, from network infrastructure to data centres and supercomputers.

Force Density Function Relationships in 2-D Granular Media

NASA Technical Reports Server (NTRS)

Youngquist, Robert C.; Metzger, Philip T.; Kilts, Kelly N.

2004-01-01

An integral transform relationship is developed to convert between two important probability density functions (distributions) used in the study of contact forces in granular physics. Developing this transform has now made it possible to compare and relate various theoretical approaches with one another and with the experimental data despite the fact that one may predict the Cartesian probability density and another the force magnitude probability density. Also, the transforms identify which functional forms are relevant to describe the probability density observed in nature, and so the modified Bessel function of the second kind has been identified as the relevant form for the Cartesian probability density corresponding to exponential forms in the force magnitude distribution. Furthermore, it is shown that this transform pair supplies a sufficient mathematical framework to describe the evolution of the force magnitude distribution under shearing. Apart from the choice of several coefficients, whose evolution of values must be explained in the physics, this framework successfully reproduces the features of the distribution that are taken to be an indicator of jamming and unjamming in a granular packing. Key words. Granular Physics, Probability Density Functions, Fourier Transforms

Bluegill growth as modified by plant density: an exploration of underlying mechanisms

USGS Publications Warehouse

Savino, Jacqueline F.; Marschall, Elizabeth A.; Stein, Roy A.

1992-01-01

Bluegill (Lepomis macrochira) growth varies inconsistently with plant density. In laboratory and field experiments, we explored mechanisms underlying bluegill growth as a function of plant and invertebrate density. In the laboratory, bluegills captured more chironomids (Chironomus riparius) than damselflies (Enallagma spp. and Ischnura spp.), but energy intake per time spent searching did not differ between damselfly and chironomid treatments. From laboratory data, we described prey encounter rates as functions of plant and invertebrate density. In Clark Lake, Ohio, we created 0.05-ha mesocosms of inshore vegetation to generate macrophyte densities of 125, 270, and 385 stems/m2 of Potamogeton and Ceratophyllum and added 46-mm bluegill (1/m2). In these mesocosms, invertebrate density increased as a function of macrophyte density. Combining this function with encounter rate functions derived from laboratory data, we predicted that bluegill growth should peak at a high macrophyte density, greater than 1000 stems/m2, even though growth should change only slightly beyond 100 stems/m2. Consistent with our predictions, bluegills did not grow differentially, nor did their use of different prey taxa differ, across macrophyte densities in the field. Bluegills preferred chironomid pupae, which were relatively few in numbers but vulnerable to predation, whereas more cryptic, chironomid larvae, which were associated with vegetation but were relatively abundant, were eaten as encountered. Bluegill avoided physid snails. Contrary to previous work, vegetation did not influence growth or diet of bluegill beyond relatively low densities owing to the interaction between capture probabilities and macroinvertebrate densities.

Assessing Density Functionals Using Many Body Theory for Hybrid Perovskites

NASA Astrophysics Data System (ADS)

Bokdam, Menno; Lahnsteiner, Jonathan; Ramberger, Benjamin; Schäfer, Tobias; Kresse, Georg

2017-10-01

Which density functional is the "best" for structure simulations of a particular material? A concise, first principles, approach to answer this question is presented. The random phase approximation (RPA)—an accurate many body theory—is used to evaluate various density functionals. To demonstrate and verify the method, we apply it to the hybrid perovskite MAPbI3 , a promising new solar cell material. The evaluation is done by first creating finite temperature ensembles for small supercells using RPA molecular dynamics, and then evaluating the variance between the RPA and various approximate density functionals for these ensembles. We find that, contrary to recent suggestions, van der Waals functionals do not improve the description of the material, whereas hybrid functionals and the strongly constrained appropriately normed (SCAN) density functional yield very good agreement with the RPA. Finally, our study shows that in the room temperature tetragonal phase of MAPbI3 , the molecules are preferentially parallel to the shorter lattice vectors but reorientation on ps time scales is still possible.

Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program.

PubMed

Schlüns, Danny; Franchini, Mirko; Götz, Andreas W; Neugebauer, Johannes; Jacob, Christoph R; Visscher, Lucas

2017-02-05

We present a new implementation of analytical gradients for subsystem density-functional theory (sDFT) and frozen-density embedding (FDE) into the Amsterdam Density Functional program (ADF). The underlying theory and necessary expressions for the implementation are derived and discussed in detail for various FDE and sDFT setups. The parallel implementation is numerically verified and geometry optimizations with different functional combinations (LDA/TF and PW91/PW91K) are conducted and compared to reference data. Our results confirm that sDFT-LDA/TF yields good equilibrium distances for the systems studied here (mean absolute deviation: 0.09 Å) compared to reference wave-function theory results. However, sDFT-PW91/PW91k quite consistently yields smaller equilibrium distances (mean absolute deviation: 0.23 Å). The flexibility of our new implementation is demonstrated for an HCN-trimer test system, for which several different setups are applied. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Modern developments in electron-beam fluorescence

NASA Technical Reports Server (NTRS)

Cattolica, Robert J.

1991-01-01

Recent developments in the area of electron-beam fluorescence are discussed with special attention given to the experience in the use of the electron-beam fluorescence in flight research. A new measurement approach, called electron-photon fluorescence (EPF), is described, and it is shown that EPF offers the potential of overcoming some of the disadvantages of electron-beam fluorescence in high-density flows. Examples of using the EPF technique are presented.

Estimates of late middle Eocene pCO2 based on stomatal density of modern and fossil Nageia leaves

NASA Astrophysics Data System (ADS)

Liu, X. Y.; Gao, Q.; Han, M.; Jin, J. H.

2016-02-01

Atmospheric pCO2 concentrations have been estimated for intervals of the Eocene using various models and proxy information. Here we reconstruct late middle Eocene (42.0-38.5 Ma) pCO2 based on the fossil leaves of Nageia maomingensis Jin et Liu collected from the Maoming Basin, Guangdong Province, China. We first determine relationships between atmospheric pCO2 concentrations, stomatal density (SD) and stomatal index (SI) using "modern" leaves of N. motleyi (Parl.) De Laub, the nearest living species to the Eocene fossils. This work indicates that the SD inversely responds to pCO2, while SI has almost no relationship with pCO2. Eocene pCO2 concentrations can be reconstructed based on a regression approach and the stomatal ratio method by using the SD. The first approach gives a pCO2 of 351.9 ± 6.6 ppmv, whereas the one based on stomatal ratio gives a pCO2 of 537.5 ± 56.5 ppmv. Here, we explored the potential of N. maomingensis in pCO2 reconstruction and obtained different results according to different methods, providing a new insight for the reconstruction of paleoclimate and paleoenvironment in conifers.

Evidence from EXAFS for Different Ta/Ti Site Occupancy in High Critical Current Density Nb3Sn Superconductor Wires.

PubMed

Heald, Steve M; Tarantini, Chiara; Lee, Peter J; Brown, Michael D; Sung, ZuHawn; Ghosh, Arup K; Larbalestier, David C

2018-03-19

To meet critical current density, J c , targets for the Future Circular Collider (FCC), the planned replacement for the Large Hadron Collider (LHC), the high field performance of Nb 3 Sn must be improved, but champion J c values have remained static for the last 10 years. Making the A15 phase stoichiometric and enhancing the upper critical field H c2 by Ti or Ta dopants are the standard strategies for enhancing high field performance but detailed recent studies show that even the best modern wires have broad composition ranges. To assess whether further improvement might be possible, we employed Extended X-ray Absorption Fine Structure (EXAFS) to determine the lattice site location of dopants in modern high-performance Nb 3 Sn strands with J c values amongst the best so far achieved. Although Ti and Ta primarily occupy the Nb sites in the A15 structure, we also find significant Ta occupancy on the Sn site. These findings indicate that the best performing Ti-doped stand is strongly sub-stoichiometric in Sn and that antisite disorder likely explains its high average H c2 behavior. These new results suggest an important role for dopant and antisite disorder in minimizing superconducting property distributions and maximizing high field J c properties.

Evidence from EXAFS for Different Ta/Ti Site Occupancy in High Critical Current Density Nb 3Sn Superconductor Wires

DOE PAGES

Heald, Steve M.; Tarantini, Chiara; Lee, Peter J.; ...

2018-03-19

To meet critical current density, Jc, targets for the Future Circular Collider (FCC), the planned replacement for the Large Hadron Collider (LHC), the high field performance of Nb 3Sn must be improved, but champion J c values have remained static for the last 10 years. Making the A15 phase stoichiometric and enhancing the upper critical field H c2 by Ti or Ta dopants are the standard strategies for enhancing high field performance but detailed recent studies show that even the best modern wires have broad composition ranges. To assess whether further improvement might be possible, we employed EXAFS to determinemore » the lattice site location of dopants in modern high-performance Nb 3Sn strands with J c values amongst the best so far achieved. Although Ti and Ta primarily occupy the Nb sites in the A15 structure, we also find significant Ta occupancy on the Sn site. These findings indicate that the best performing Ti-doped stand is strongly sub-stoichiometric in Sn and that antisite disorder likely explains its high average H c2 behavior. These new results suggest an important role for dopant and antisite disorder in minimizing superconducting property distributions and maximizing high field J c properties.« less

X-Ray Characteristics of Megamaser Galaxies

NASA Astrophysics Data System (ADS)

Leiter, K.; Kadler, M.; Wilms, J.; Braatz, J.; Grossberger, C.; Krauss, F.; Kreikenbohm, A.; Langejahn, M.; Litzinger, E.; Markowitz, A.

2017-10-01

Water megamaser galaxies are a rare subclass of Active Galactic Nuclei (AGN). They play a key role in modern cosmology, providing a significant improvement for measuring geometrical distances with high precision. Megamaser studies presently measure H_{0} to about 5%. The goal of modern programs is to reach 3%, which strongly constrains the equation of state of dark energy. An increasing number of independent measurements of suitable water masers is providing the statistics necessary to decrease the uncertainties. X-ray studies of maser galaxies yield important constraints on target-selection criteria for future surveys, increasing their detection rate. We studied the X-ray properties of a homogeneous sample of Type 2 AGN with water maser activity observed by XMM-Newton to investigate the properties of megamaser-hosting galaxies compared to a control sample of non-maser galaxies. Comparing the luminosity distributions confirm previous results that water maser galaxies appear more luminous than non-maser sources. The maser phenomenon goes along with more complex X-ray spectra, higher column densities and higher equivalent widths of the Fe Kα line. Both a sufficiently luminous X-ray source and a high absorbing column density in the line of sight are necessary prerequisites to favour the appearance of the water megamaser phenomenon in AGN.

Evidence from EXAFS for Different Ta/Ti Site Occupancy in High Critical Current Density Nb 3Sn Superconductor Wires

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

Heald, Steve M.; Tarantini, Chiara; Lee, Peter J.

To meet critical current density, Jc, targets for the Future Circular Collider (FCC), the planned replacement for the Large Hadron Collider (LHC), the high field performance of Nb 3Sn must be improved, but champion J c values have remained static for the last 10 years. Making the A15 phase stoichiometric and enhancing the upper critical field H c2 by Ti or Ta dopants are the standard strategies for enhancing high field performance but detailed recent studies show that even the best modern wires have broad composition ranges. To assess whether further improvement might be possible, we employed EXAFS to determinemore » the lattice site location of dopants in modern high-performance Nb 3Sn strands with J c values amongst the best so far achieved. Although Ti and Ta primarily occupy the Nb sites in the A15 structure, we also find significant Ta occupancy on the Sn site. These findings indicate that the best performing Ti-doped stand is strongly sub-stoichiometric in Sn and that antisite disorder likely explains its high average H c2 behavior. These new results suggest an important role for dopant and antisite disorder in minimizing superconducting property distributions and maximizing high field J c properties.« less

Kuiper Belt Objects of different sizes and average densities: thermal evolution scenarios and modern structure of matter

NASA Astrophysics Data System (ADS)

Shchuko, O. B.; Shchuko, S. D.; Kartashov, D.; Orosei, R.

2012-04-01

Thermal evolution of accretion-formed Kuiper Belt Objects (KBOs) with modern sizes from 200 to 2000 km and average densities from 1100 to 3200 kg/m3 has been studied by mathematical simulation methods. The values range of physical parameters of the accretion material and ultimate radionuclide content, securing KBO existence at present, have been found. The solid dust material of protosolar cloud fringe regions and fine-fractured H2O condensate in the form of amorphous ice are considered to have been the building matter for these objects. This material was represented by small dust particles of different chemical and mineralogical composition, embedded with radionuclides 238U, 235U, 232Th, 40K providing the sources of radiogenic heat. H2O condensate secured the presence of amorphous ice in the forming body's matter. Radiogenic heat leads to H2O phase transitions which define a body's interior matter differentiation. The radionuclide content at the initial time of the body formation determined the dynamically changing degree of the interior matter differentiation at different KBO depths for the whole period from the initial up to the present time. For the models of the celestial objects considered, the dynamically changing boundaries of spherically symmetric regions with different degree of matter differentiation have been determined.

Fossil evidence for Cretaceous escalation in angiosperm leaf vein evolution.

PubMed

Feild, Taylor S; Brodribb, Timothy J; Iglesias, Ari; Chatelet, David S; Baresch, Andres; Upchurch, Garland R; Gomez, Bernard; Mohr, Barbara A R; Coiffard, Clement; Kvacek, Jiri; Jaramillo, Carlos

2011-05-17

The flowering plants that dominate modern vegetation possess leaf gas exchange potentials that far exceed those of all other living or extinct plants. The great divide in maximal ability to exchange CO(2) for water between leaves of nonangiosperms and angiosperms forms the mechanistic foundation for speculation about how angiosperms drove sweeping ecological and biogeochemical change during the Cretaceous. However, there is no empirical evidence that angiosperms evolved highly photosynthetically active leaves during the Cretaceous. Using vein density (D(V)) measurements of fossil angiosperm leaves, we show that the leaf hydraulic capacities of angiosperms escalated several-fold during the Cretaceous. During the first 30 million years of angiosperm leaf evolution, angiosperm leaves exhibited uniformly low vein D(V) that overlapped the D(V) range of dominant Early Cretaceous ferns and gymnosperms. Fossil angiosperm vein densities reveal a subsequent biphasic increase in D(V). During the first mid-Cretaceous surge, angiosperm D(V) first surpassed the upper bound of D(V) limits for nonangiosperms. However, the upper limits of D(V) typical of modern megathermal rainforest trees first appear during a second wave of increased D(V) during the Cretaceous-Tertiary transition. Thus, our findings provide fossil evidence for the hypothesis that significant ecosystem change brought about by angiosperms lagged behind the Early Cretaceous taxonomic diversification of angiosperms.

Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States.

PubMed

Chen, Zehua; Zhang, Du; Jin, Ye; Yang, Yang; Su, Neil Qiang; Yang, Weitao

2017-09-21

To describe static correlation, we develop a new approach to density functional theory (DFT), which uses a generalized auxiliary system that is of a different symmetry, such as particle number or spin, from that of the physical system. The total energy of the physical system consists of two parts: the energy of the auxiliary system, which is determined with a chosen density functional approximation (DFA), and the excitation energy from an approximate linear response theory that restores the symmetry to that of the physical system, thus rigorously leading to a multideterminant description of the physical system. The electron density of the physical system is different from that of the auxiliary system and is uniquely determined from the functional derivative of the total energy with respect to the external potential. Our energy functional is thus an implicit functional of the physical system density, but an explicit functional of the auxiliary system density. We show that the total energy minimum and stationary states, describing the ground and excited states of the physical system, can be obtained by a self-consistent optimization with respect to the explicit variable, the generalized Kohn-Sham noninteracting density matrix. We have developed the generalized optimized effective potential method for the self-consistent optimization. Among options of the auxiliary system and the associated linear response theory, reformulated versions of the particle-particle random phase approximation (pp-RPA) and the spin-flip time-dependent density functional theory (SF-TDDFT) are selected for illustration of principle. Numerical results show that our multireference DFT successfully describes static correlation in bond dissociation and double bond rotation.

Basis convergence of range-separated density-functional theory

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

Franck, Odile, E-mail: odile.franck@etu.upmc.fr; Mussard, Bastien, E-mail: bastien.mussard@upmc.fr; CNRS, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris

2015-02-21

Range-separated density-functional theory (DFT) is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation. Among the advantages of using many-body methods for the long-range part of the electron-electron interaction is that they are much less sensitive to the one-electron atomic basis compared to the case of the standard Coulomb interaction. Here, we provide a detailed study of the basis convergence of range-separated density-functional theory. Wemore » study the convergence of the partial-wave expansion of the long-range wave function near the electron-electron coalescence. We show that the rate of convergence is exponential with respect to the maximal angular momentum L for the long-range wave function, whereas it is polynomial for the case of the Coulomb interaction. We also study the convergence of the long-range second-order Møller-Plesset correlation energy of four systems (He, Ne, N{sub 2}, and H{sub 2}O) with cardinal number X of the Dunning basis sets cc − p(C)V XZ and find that the error in the correlation energy is best fitted by an exponential in X. This leads us to propose a three-point complete-basis-set extrapolation scheme for range-separated density-functional theory based on an exponential formula.« less

[Construction of multiple drug release system based on components of traditional Chinese medicine].

PubMed

Liu, Dan; Jia, Xiaobin; Yu, Danhong; Zhang, Zhenhai; Sun, E

2012-08-01

With the development of the modernization drive of traditional Chinese medicine (TCM) preparations, new-type TCM dosage forms research have become a hot spot in the field. Because of complexity of TCM components as well as uncertainty of material base, there is still not a scientific system for modern TCM dosage forms so far. Modern TCM preparations inevitably take the nature of the multi-component and the general function characteristics of multi-link and multi-target into account. The author suggests building a multiple drug release system for TCM using diverse preparation techniques and drug release methods at levels on the basis the nature and function characteristics of TCM components. This essay expounds elaborates the ideas to build the multiple traditional Chinese medicine release system, theoretical basis, preparation techniques and assessment system, current problems and solutions, in order to build a multiple TCM release system with a view of enhancing the bioavailability of TCM components and provide a new form for TCM preparations.

Modernizing an ambulatory care pharmacy in a large multi-clinic institution.

PubMed

Miller, R F; Herrick, J D

1979-03-01

The steps involved in modernizing an outdated outpatient pharmacy, including the functional planning process, development of a work-flow pattern which makes the patient an integral part of the system, budget considerations and evaluation of the new pharmacy, are described. Objectives of the modernization were to: (1) provide a facility conductive to efficient and high quality services to the ambulatory patient; (2) provide an attractive and comfortable area for patients and staff; (3) provide a work flow which keeps the patient in the system and allows the pharmacist time for instruction and patient education; and (4) establish a patient medication record system. After one year of operation, average overall prescription volume increased by 50%, while average waiting time declined by 74%. Facility and procedural changes allowed the pharmacist to substantially increase patient counseling activity. The application of functional planning and facility design to the renovation and restructuring of an outpatient pharmacy allowed pharmacists to provide efficient, patient-oriented service.

A Century of Enzyme Kinetic Analysis, 1913 to 2013

PubMed Central

Johnson, Kenneth A.

2013-01-01

This review traces the history and logical progression of methods for quantitative analysis of enzyme kinetics from the 1913 Michaelis and Menten paper to the application of modern computational methods today. Following a brief review of methods for fitting steady state kinetic data, modern methods are highlighted for fitting full progress curve kinetics based upon numerical integration of rate equations, including a re-analysis of the original Michaelis-Menten full time course kinetic data. Finally, several illustrations of modern transient state kinetic methods of analysis are shown which enable the elucidation of reactions occurring at the active sites of enzymes in order to relate structure and function. PMID:23850893

Functional renormalization group and Kohn-Sham scheme in density functional theory

NASA Astrophysics Data System (ADS)

Liang, Haozhao; Niu, Yifei; Hatsuda, Tetsuo

2018-04-01

Deriving accurate energy density functional is one of the central problems in condensed matter physics, nuclear physics, and quantum chemistry. We propose a novel method to deduce the energy density functional by combining the idea of the functional renormalization group and the Kohn-Sham scheme in density functional theory. The key idea is to solve the renormalization group flow for the effective action decomposed into the mean-field part and the correlation part. Also, we propose a simple practical method to quantify the uncertainty associated with the truncation of the correlation part. By taking the φ4 theory in zero dimension as a benchmark, we demonstrate that our method shows extremely fast convergence to the exact result even for the highly strong coupling regime.

Rational Density Functional Selection Using Game Theory.

PubMed

McAnanama-Brereton, Suzanne; Waller, Mark P

2018-01-22

Theoretical chemistry has a paradox of choice due to the availability of a myriad of density functionals and basis sets. Traditionally, a particular density functional is chosen on the basis of the level of user expertise (i.e., subjective experiences). Herein we circumvent the user-centric selection procedure by describing a novel approach for objectively selecting a particular functional for a given application. We achieve this by employing game theory to identify optimal functional/basis set combinations. A three-player (accuracy, complexity, and similarity) game is devised, through which Nash equilibrium solutions can be obtained. This approach has the advantage that results can be systematically improved by enlarging the underlying knowledge base, and the deterministic selection procedure mathematically justifies the density functional and basis set selections.

The maximal-density mass function for primordial black hole dark matter

NASA Astrophysics Data System (ADS)

Lehmann, Benjamin V.; Profumo, Stefano; Yant, Jackson

2018-04-01

The advent of gravitational wave astronomy has rekindled interest in primordial black holes (PBH) as a dark matter candidate. As there are many different observational probes of the PBH density across different masses, constraints on PBH models are dependent on the functional form of the PBH mass function. This complicates general statements about the mass functions allowed by current data, and, in particular, about the maximum total density of PBH. Numerical studies suggest that some forms of extended mass functions face tighter constraints than monochromatic mass functions, but they do not preclude the existence of a functional form for which constraints are relaxed. We use analytical arguments to show that the mass function which maximizes the fraction of the matter density in PBH subject to all constraints is a finite linear combination of monochromatic mass functions. We explicitly compute the maximum fraction of dark matter in PBH for different combinations of current constraints, allowing for total freedom of the mass function. Our framework elucidates the dependence of the maximum PBH density on the form of observational constraints, and we discuss the implications of current and future constraints for the viability of the PBH dark matter paradigm.

Ecological selectivity of the emerging mass extinction in the oceans.

PubMed

Payne, Jonathan L; Bush, Andrew M; Heim, Noel A; Knope, Matthew L; McCauley, Douglas J

2016-09-16

To better predict the ecological and evolutionary effects of the emerging biodiversity crisis in the modern oceans, we compared the association between extinction threat and ecological traits in modern marine animals to associations observed during past extinction events using a database of 2497 marine vertebrate and mollusc genera. We find that extinction threat in the modern oceans is strongly associated with large body size, whereas past extinction events were either nonselective or preferentially removed smaller-bodied taxa. Pelagic animals were victimized more than benthic animals during previous mass extinctions but are not preferentially threatened in the modern ocean. The differential importance of large-bodied animals to ecosystem function portends greater future ecological disruption than that caused by similar levels of taxonomic loss in past mass extinction events. Copyright © 2016, American Association for the Advancement of Science.

Power estimation on functional level for programmable processors

NASA Astrophysics Data System (ADS)

Schneider, M.; Blume, H.; Noll, T. G.

2004-05-01

In diesem Beitrag werden verschiedene Ansätze zur Verlustleistungsschätzung von programmierbaren Prozessoren vorgestellt und bezüglich ihrer Übertragbarkeit auf moderne Prozessor-Architekturen wie beispielsweise Very Long Instruction Word (VLIW)-Architekturen bewertet. Besonderes Augenmerk liegt hierbei auf dem Konzept der sogenannten Functional-Level Power Analysis (FLPA). Dieser Ansatz basiert auf der Einteilung der Prozessor-Architektur in funktionale Blöcke wie beispielsweise Processing-Unit, Clock-Netzwerk, interner Speicher und andere. Die Verlustleistungsaufnahme dieser Bl¨ocke wird parameterabhängig durch arithmetische Modellfunktionen beschrieben. Durch automatisierte Analyse von Assemblercodes des zu schätzenden Systems mittels eines Parsers können die Eingangsparameter wie beispielsweise der erzielte Parallelitätsgrad oder die Art des Speicherzugriffs gewonnen werden. Dieser Ansatz wird am Beispiel zweier moderner digitaler Signalprozessoren durch eine Vielzahl von Basis-Algorithmen der digitalen Signalverarbeitung evaluiert. Die ermittelten Schätzwerte für die einzelnen Algorithmen werden dabei mit physikalisch gemessenen Werten verglichen. Es ergibt sich ein sehr kleiner maximaler Schätzfehler von 3%. In this contribution different approaches for power estimation for programmable processors are presented and evaluated concerning their capability to be applied to modern digital signal processor architectures like e.g. Very Long InstructionWord (VLIW) -architectures. Special emphasis will be laid on the concept of so-called Functional-Level Power Analysis (FLPA). This approach is based on the separation of the processor architecture into functional blocks like e.g. processing unit, clock network, internal memory and others. The power consumption of these blocks is described by parameter dependent arithmetic model functions. By application of a parser based automized analysis of assembler codes of the systems to be estimated the input parameters of the Correspondence to: H. Blume (blume@eecs.rwth-aachen.de) arithmetic functions like e.g. the achieved degree of parallelism or the kind and number of memory accesses can be computed. This approach is exemplarily demonstrated and evaluated applying two modern digital signal processors and a variety of basic algorithms of digital signal processing. The resulting estimation values for the inspected algorithms are compared to physically measured values. A resulting maximum estimation error of 3% is achieved.

Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory.

PubMed

Eich, F G; Hellgren, Maria

2014-12-14

We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this purpose, we construct the most simple meta-GGA by expressing the local exchange-correlation energy per particle as a function of a fictitious density, which is obtained by inverting the Thomas-Fermi kinetic-energy functional. This simple functional considerably improves the total energy of atoms as compared to the standard local density approximation. The corresponding exchange-correlation potentials are then determined exactly through a solution of the optimized effective potential equation. These potentials support an additional bound state and exhibit a derivative discontinuity at integer particle numbers. We further demonstrate that through the kinetic-energy density any meta-GGA incorporates a derivative discontinuity. However, we also find that for commonly used meta-GGAs the discontinuity is largely underestimated and in some cases even negative.

Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory

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

Eich, F. G., E-mail: eichf@missouri.edu; Hellgren, Maria

2014-12-14

We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this purpose, we construct the most simple meta-GGA by expressing the local exchange-correlation energy per particle as a function of a fictitious density, which is obtained by inverting the Thomas-Fermi kinetic-energy functional. This simple functional considerably improves the total energy of atoms as compared to the standard local density approximation. The corresponding exchange-correlation potentials are then determined exactly through a solution of the optimized effective potential equation. These potentials support an additional bound state andmore » exhibit a derivative discontinuity at integer particle numbers. We further demonstrate that through the kinetic-energy density any meta-GGA incorporates a derivative discontinuity. However, we also find that for commonly used meta-GGAs the discontinuity is largely underestimated and in some cases even negative.« less

QVAST: a new Quantum GIS plugin for estimating volcanic susceptibility

NASA Astrophysics Data System (ADS)

Bartolini, S.; Cappello, A.; Martí, J.; Del Negro, C.

2013-11-01

One of the most important tasks of modern volcanology is the construction of hazard maps simulating different eruptive scenarios that can be used in risk-based decision making in land-use planning and emergency management. The first step in the quantitative assessment of volcanic hazards is the development of susceptibility maps (i.e., the spatial probability of a future vent opening given the past eruptive activity of a volcano). This challenging issue is generally tackled using probabilistic methods that use the calculation of a kernel function at each data location to estimate probability density functions (PDFs). The smoothness and the modeling ability of the kernel function are controlled by the smoothing parameter, also known as the bandwidth. Here we present a new tool, QVAST, part of the open-source geographic information system Quantum GIS, which is designed to create user-friendly quantitative assessments of volcanic susceptibility. QVAST allows the selection of an appropriate method for evaluating the bandwidth for the kernel function on the basis of the input parameters and the shapefile geometry, and can also evaluate the PDF with the Gaussian kernel. When different input data sets are available for the area, the total susceptibility map is obtained by assigning different weights to each of the PDFs, which are then combined via a weighted summation and modeled in a non-homogeneous Poisson process. The potential of QVAST, developed in a free and user-friendly environment, is here shown through its application in the volcanic fields of Lanzarote (Canary Islands) and La Garrotxa (NE Spain).

Spectral function from Reduced Density Matrix Functional Theory

NASA Astrophysics Data System (ADS)

Romaniello, Pina; di Sabatino, Stefano; Berger, Jan A.; Reining, Lucia

2015-03-01

In this work we focus on the calculation of the spectral function, which determines, for example, photoemission spectra, from reduced density matrix functional theory. Starting from its definition in terms of the one-body Green's function we derive an expression for the spectral function that depends on the natural occupation numbers and on an effective energy which accounts for all the charged excitations. This effective energy depends on the two-body as well as higher-order density matrices. Various approximations to this expression are explored by using the exactly solvable Hubbard chains.

Marrying Form and Function: A Place for Grammar and Total Target Language in the Secondary Modern Foreign Languages Classroom. Occasional Paper.

ERIC Educational Resources Information Center

Hogg, Ivy

This paper examines the possible role of grammar throughout Key Stages 3 and 4 in the modern language curriculum where communication is the central tenet. It also discusses how total or virtually total use of target language (German) in the classroom can help deal with the dichotomy of grammar versus communication and bring about an integrated…

Modern Initial Management of Severe Limbs Trauma in War Surgery: Orthopaedic Damage Control

DTIC Science & Technology

2010-04-01

avoid fat embolism , allow an optimal nursing and medical evacuation without any secondary functional consequences [3]. 2.2.1 Indications: The...decrease the risk of fat embolism . Modern Initial Management of Severe Limbs Trauma in War Surgery: “Orthopaedic Damage Control” RTO-MP-HFM-182 17...injuries. Orthopaedic Imperious: Multiple open shaft fractures with blood loss, complex epiphysal fractures requiring a long difficult surgical bloody

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

Burke, K.; Smith, J. C.; Grabowski, P. E.

Universal exact conditions guided the construction of most ground-state density functional approximations in use today. Here, we derive the relation between the entropy and Mermin free energy density functionals for thermal density functional theory. Both the entropy and sum of kinetic and electron-electron repulsion functionals are shown to be monotonically increasing with temperature, while the Mermin functional is concave downwards. Analogous relations are found for both exchange and correlation. The importance of these conditions is illustrated in two extremes: the Hubbard dimer and the uniform gas.

Linear-response time-dependent density-functional theory with pairing fields.

PubMed

Peng, Degao; van Aggelen, Helen; Yang, Yang; Yang, Weitao

2014-05-14

Recent development in particle-particle random phase approximation (pp-RPA) broadens the perspective on ground state correlation energies [H. van Aggelen, Y. Yang, and W. Yang, Phys. Rev. A 88, 030501 (2013), Y. Yang, H. van Aggelen, S. N. Steinmann, D. Peng, and W. Yang, J. Chem. Phys. 139, 174110 (2013); D. Peng, S. N. Steinmann, H. van Aggelen, and W. Yang, J. Chem. Phys. 139, 104112 (2013)] and N ± 2 excitation energies [Y. Yang, H. van Aggelen, and W. Yang, J. Chem. Phys. 139, 224105 (2013)]. So far Hartree-Fock and approximated density-functional orbitals have been utilized to evaluate the pp-RPA equation. In this paper, to further explore the fundamentals and the potential use of pairing matrix dependent functionals, we present the linear-response time-dependent density-functional theory with pairing fields with both adiabatic and frequency-dependent kernels. This theory is related to the density-functional theory and time-dependent density-functional theory for superconductors, but is applied to normal non-superconducting systems for our purpose. Due to the lack of the proof of the one-to-one mapping between the pairing matrix and the pairing field for time-dependent systems, the linear-response theory is established based on the representability assumption of the pairing matrix. The linear response theory justifies the use of approximated density-functionals in the pp-RPA equation. This work sets the fundamentals for future density-functional development to enhance the description of ground state correlation energies and N ± 2 excitation energies.

Population genomic analysis of elongated skulls reveals extensive female-biased immigration in Early Medieval Bavaria

PubMed Central

Veeramah, Krishna R.; Rott, Andreas; Groß, Melanie; López, Saioa; Kirsanow, Karola; Sell, Christian; Blöcher, Jens; Link, Vivian; Hofmanová, Zuzana; Peters, Joris; Trautmann, Bernd; Gairhos, Anja; Haberstroh, Jochen; Päffgen, Bernd; Hellenthal, Garrett; Haas-Gebhard, Brigitte; Harbeck, Michaela; Burger, Joachim

2018-01-01

Modern European genetic structure demonstrates strong correlations with geography, while genetic analysis of prehistoric humans has indicated at least two major waves of immigration from outside the continent during periods of cultural change. However, population-level genome data that could shed light on the demographic processes occurring during the intervening periods have been absent. Therefore, we generated genomic data from 41 individuals dating mostly to the late 5th/early 6th century AD from present-day Bavaria in southern Germany, including 11 whole genomes (mean depth 5.56×). In addition we developed a capture array to sequence neutral regions spanning a total of 5 Mb and 486 functional polymorphic sites to high depth (mean 72×) in all individuals. Our data indicate that while men generally had ancestry that closely resembles modern northern and central Europeans, women exhibit a very high genetic heterogeneity; this includes signals of genetic ancestry ranging from western Europe to East Asia. Particularly striking are women with artificial skull deformations; the analysis of their collective genetic ancestry suggests an origin in southeastern Europe. In addition, functional variants indicate that they also differed in visible characteristics. This example of female-biased migration indicates that complex demographic processes during the Early Medieval period may have contributed in an unexpected way to shape the modern European genetic landscape. Examination of the panel of functional loci also revealed that many alleles associated with recent positive selection were already at modern-like frequencies in European populations ∼1,500 years ago. PMID:29531040

Human Life History Evolution Explains Dissociation between the Timing of Tooth Eruption and Peak Rates of Root Growth

PubMed Central

Dean, M. Christopher; Cole, Tim J.

2013-01-01

We explored the relationship between growth in tooth root length and the modern human extended period of childhood. Tooth roots provide support to counter chewing forces and so it is advantageous to grow roots quickly to allow teeth to erupt into function as early as possible. Growth in tooth root length occurs with a characteristic spurt or peak in rate sometime between tooth crown completion and root apex closure. Here we show that in Pan troglodytes the peak in root growth rate coincides with the period of time teeth are erupting into function. However, the timing of peak root velocity in modern humans occurs earlier than expected and coincides better with estimates for tooth eruption times in Homo erectus. With more time to grow longer roots prior to eruption and smaller teeth that now require less support at the time they come into function, the root growth spurt no longer confers any advantage in modern humans. We suggest that a prolonged life history schedule eventually neutralised this adaptation some time after the appearance of Homo erectus. The root spurt persists in modern humans as an intrinsic marker event that shows selection operated, not primarily on tooth tissue growth, but on the process of tooth eruption. This demonstrates the overarching influence of life history evolution on several aspects of dental development. These new insights into tooth root growth now provide an additional line of enquiry that may contribute to future studies of more recent life history and dietary adaptations within the genus Homo. PMID:23342167

Docosahexaenoic acid and human brain development: evidence that a dietary supply is needed for optimal development.

PubMed

Brenna, J Thomas; Carlson, Susan E

2014-12-01

Humans evolved a uniquely large brain among terrestrial mammals. Brain and nervous tissue is rich in the omega-3 polyunsaturated fatty acid (PUFA) docosahexaenoic acid (DHA). Docosahexaenoic acid is required for lower and high order functions in humans because of understood and emerging molecular mechanisms. Among brain components that depend on dietary components, DHA is limiting because its synthesis from terrestrial plant food precursors is low but its utilization when consumed in diet is very efficient. Negligible DHA is found in terrestrial plants, but in contrast, DHA is plentiful at the shoreline where it is made by single-celled organisms and plants, and in the seas supports development of very large marine mammal brains. Modern human brains accumulate DHA up to age 18, most aggressively from about half-way through gestation to about two years of age. Studies in modern humans and non-human primates show that modern infants consuming infant formulas that include only DHA precursors have lower DHA levels than for those with a source of preformed DHA. Functional measures show that infants consuming preformed DHA have improved visual and cognitive function. Dietary preformed DHA in the breast milk of modern mothers supports many-fold greater breast milk DHA than is found in the breast milk of vegans, a phenomenon linked to consumption of shore-based foods. Most current evidence suggests that the DHA-rich human brain required an ample and sustained source of dietary DHA to reach its full potential. Copyright © 2014 Elsevier Ltd. All rights reserved.

Implications of the observed Pluto-Charon density contrast

NASA Astrophysics Data System (ADS)

Bierson, C. J.; Nimmo, F.; McKinnon, W. B.

2018-07-01

Observations by the New Horizons spacecraft have determined that Pluto has a larger bulk density than Charon by 153 ± 44 kg m-3 (2σ uncertainty). We use a thermal model of Pluto and Charon to determine if this density contrast could be due to porosity variations alone, with Pluto and Charon having the same bulk composition. We find that Charon can preserve a larger porous ice layer than Pluto due to its lower gravity and lower heat flux but that the density contrast can only be explained if the initial ice porosity is ≳ 30%, extends to ≳100 km depth and Pluto retains a subsurface ocean today. We also find that other processes such as a modern ocean on Pluto, self-compression, water-rock interactions, and volatile (e.g., CO) loss cannot, even in combination, explain this difference in density. Although an initially high porosity cannot be completely ruled out, we conclude that it is more probable that Pluto and Charon have different bulk compositions. This difference could arise either from forming Charon via a giant impact, or via preferential loss of H2O on Pluto due to heating during rapid accretion.

Density functional theory calculations of the water interactions with ZrO2 nanoparticles Y2O3 doped

NASA Astrophysics Data System (ADS)

Subhoni, Mekhrdod; Kholmurodov, Kholmirzo; Doroshkevich, Aleksandr; Asgerov, Elmar; Yamamoto, Tomoyuki; Lyubchyk, Andrei; Almasan, Valer; Madadzada, Afag

2018-03-01

Development of a new electricity generation techniques is one of the most relevant tasks, especially nowadays under conditions of extreme growth in energy consumption. The exothermic heterogeneous electrochemical energy conversion to the electric energy through interaction of the ZrO2 based nanopowder system with atmospheric moisture is one of the ways of electric energy obtaining. The questions of conversion into the electric form of the energy of water molecules adsorption in 3 mol% Y2O3 doped ZrO2 nanopowder systems were investigated using the density functional theory calculations. The density functional theory calculations has been realized as in the Kohn-Sham formulation, where the exchange-correlation potential is approximated by a functional of the electronic density. The electronic density, total energy and band structure calculations are carried out using the all-electron, full potential, linear augmented plane wave method of the electronic density and related approximations, i.e. the local density, the generalized gradient and their hybrid approximations.

Determination of plasma density from data on the ion current to cylindrical and planar probes

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

Voloshin, D. G., E-mail: dvoloshin@mics.msu.su; Vasil’eva, A. N.; Kovalev, A. S.

2016-12-15

To improve probe methods of plasma diagnostics, special probe measurements were performed and numerical models describing ion transport to a probe with allowance for collisions were developed. The current–voltage characteristics of cylindrical and planar probes were measured in an RF capacitive discharge in argon at a frequency of 81 MHz and plasma densities of 10{sup 10}–10{sup 11} cm{sup –3}, typical of modern RF reactors. 1D and 2D numerical models based on the particle-in-cell method with Monte Carlo collisions for simulating ion motion and the Boltzmann equilibrium for electrons are developed to describe current collection by a probe. The models weremore » used to find the plasma density from the ion part of the current–voltage characteristic, study the effect of ion collisions, and verify simplified approaches to determining the plasma density. A 1D hydrodynamic model of the ion current to a cylindrical probe with allowance for ion collisions is proposed. For a planar probe, a method to determine the plasma density from the averaged numerical results is developed. A comparative analysis of different approaches to calculating the plasma density from the ion current to a probe is performed.« less

Handling times and saturating transmission functions in a snail-worm symbiosis.

PubMed

Hopkins, Skylar R; McGregor, Cari M; Belden, Lisa K; Wojdak, Jeremy M

2018-06-16

All dynamic species interaction models contain an assumption that describes how contact rates scale with population density. Choosing an appropriate contact-density function is important, because different functions have different implications for population dynamics and stability. However, this choice can be challenging, because there are many possible functions, and most are phenomenological and thus difficult to relate to underlying ecological processes. Using one such phenomenological function, we described a nonlinear relationship between field transmission rates and host density in a common snail-oligochaete symbiosis. We then used a well-known contact function from predator-prey models, the Holling Type II functional response, to describe and predict host snail contact rates in the laboratory. The Holling Type II functional response accurately described both the nonlinear contact-density relationship and the average contact duration that we observed. Therefore, we suggest that contact rates saturate with host density in this system because each snail contact requires a non-instantaneous handling time, and additional possible contacts do not occur during that handling time. Handling times and nonlinear contact rates might also explain the nonlinear relationship between symbiont transmission and snail density that we observed in the field, which could be confirmed by future work that controls for other potential sources of seasonal variation in transmission rates. Because most animal contacts are not instantaneous, the Holling Type II functional response might be broadly relevant to diverse host-symbiont systems.

Identification of high-level functional/system requirements for future civil transports

NASA Technical Reports Server (NTRS)

Swink, Jay R.; Goins, Richard T.

1992-01-01

In order to accommodate the rapid growth in commercial aviation throughout the remainder of this century, the Federal Aviation Administration (FAA) is faced with a formidable challenge to upgrade and/or modernize the National Airspace System (NAS) without compromising safety or efficiency. A recurring theme in both the Aviation System Capital Investment Plan (CIP), which has replaced the NAS Plan, and the new FAA Plan for Research, Engineering, and Development (RE&D) rely on the application of new technologies and a greater use of automation. Identifying the high-level functional and system impacts of such modernization efforts on future civil transport operational requirements, particularly in terms of cockpit functionality and information transfer, was the primary objective of this project. The FAA planning documents for the NAS of the 2005 era and beyond were surveyed; major aircraft functional capabilities and system components required for such an operating environment were identified. A hierarchical structured analysis of the information processing and flows emanating from such functional/system components were conducted and the results documented in graphical form depicting the relationships between functions and systems.

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed.

PubMed

Perdew, John P; Ruzsinszky, Adrienn; Constantin, Lucian A; Sun, Jianwei; Csonka, Gábor I

2009-04-14

Some fundamental issues in ground-state density functional theory are discussed without equations: (1) The standard Hohenberg-Kohn and Kohn-Sham theorems were proven for a Hamiltonian that is not quite exact for real atoms, molecules, and solids. (2) The density functional for the exchange-correlation energy, which must be approximated, arises from the tendency of electrons to avoid one another as they move through the electron density. (3) In the absence of a magnetic field, either spin densities or total electron density can be used, although the former choice is better for approximations. (4) "Spin contamination" of the determinant of Kohn-Sham orbitals for an open-shell system is not wrong but right. (5) Only to the extent that symmetries of the interacting wave function are reflected in the spin densities should those symmetries be respected by the Kohn-Sham noninteracting or determinantal wave function. Functionals below the highest level of approximations should however sometimes break even those symmetries, for good physical reasons. (6) Simple and commonly used semilocal (lower-level) approximations for the exchange-correlation energy as a functional of the density can be accurate for closed systems near equilibrium and yet fail for open systems of fluctuating electron number. (7) The exact Kohn-Sham noninteracting state need not be a single determinant, but common approximations can fail when it is not. (8) Over an open system of fluctuating electron number, connected to another such system by stretched bonds, semilocal approximations make the exchange-correlation energy and hole-density sum rule too negative. (9) The gap in the exact Kohn-Sham band structure of a crystal underestimates the real fundamental gap but may approximate the first exciton energy in the large-gap limit. (10) Density functional theory is not really a mean-field theory, although it looks like one. The exact functional includes strong correlation, and semilocal approximations often overestimate the strength of static correlation through their semilocal exchange contributions. (11) Only under rare conditions can excited states arise directly from a ground-state theory.

ChalkBoard: Mapping Functions to Polygons

NASA Astrophysics Data System (ADS)

Matlage, Kevin; Gill, Andy

ChalkBoard is a domain specific language for describing images. The ChalkBoard language is uncompromisingly functional and encourages the use of modern functional idioms. ChalkBoard uses off-the-shelf graphics cards to speed up rendering of functional descriptions. In this paper, we describe the design of the core ChalkBoard language, and the architecture of our static image generation accelerator.

A real-space stochastic density matrix approach for density functional electronic structure.

PubMed

Beck, Thomas L

2015-12-21

The recent development of real-space grid methods has led to more efficient, accurate, and adaptable approaches for large-scale electrostatics and density functional electronic structure modeling. With the incorporation of multiscale techniques, linear-scaling real-space solvers are possible for density functional problems if localized orbitals are used to represent the Kohn-Sham energy functional. These methods still suffer from high computational and storage overheads, however, due to extensive matrix operations related to the underlying wave function grid representation. In this paper, an alternative stochastic method is outlined that aims to solve directly for the one-electron density matrix in real space. In order to illustrate aspects of the method, model calculations are performed for simple one-dimensional problems that display some features of the more general problem, such as spatial nodes in the density matrix. This orbital-free approach may prove helpful considering a future involving increasingly parallel computing architectures. Its primary advantage is the near-locality of the random walks, allowing for simultaneous updates of the density matrix in different regions of space partitioned across the processors. In addition, it allows for testing and enforcement of the particle number and idempotency constraints through stabilization of a Feynman-Kac functional integral as opposed to the extensive matrix operations in traditional approaches.

Density functional theory and an experimentally-designed energy functional of electron density.

PubMed

Miranda, David A; Bueno, Paulo R

2016-09-21

We herein demonstrate that capacitance spectroscopy (CS) experimentally allows access to the energy associated with the quantum mechanical ground state of many-electron systems. Priorly, electrochemical capacitance, C [small mu, Greek, macron] [ρ], was previously understood from conceptual and computational density functional theory (DFT) calculations. Thus, we herein propose a quantum mechanical experiment-based variational method for electron charging processes based on an experimentally-designed functional of the ground state electron density. In this methodology, the electron state density, ρ, and an energy functional of the electron density, E [small mu, Greek, macron] [ρ], can be obtained from CS data. CS allows the derivative of the electrochemical potential with respect to the electron density, (δ[small mu, Greek, macron][ρ]/δρ), to be obtained as a unique functional of the energetically minimised system, i.e., β/C [small mu, Greek, macron] [ρ], where β is a constant (associated with the size of the system) and C [small mu, Greek, macron] [ρ] is an experimentally observable quantity. Thus the ground state energy (at a given fixed external potential) can be obtained simply as E [small mu, Greek, macron] [ρ], from the experimental measurement of C [small mu, Greek, macron] [ρ]. An experimental data-set was interpreted to demonstrate the potential of this quantum mechanical experiment-based variational principle.

Introduction to Classical Density Functional Theory by a Computational Experiment

ERIC Educational Resources Information Center

Jeanmairet, Guillaume; Levy, Nicolas; Levesque, Maximilien; Borgis, Daniel

2014-01-01

We propose an in silico experiment to introduce the classical density functional theory (cDFT). Density functional theories, whether quantum or classical, rely on abstract concepts that are nonintuitive; however, they are at the heart of powerful tools and active fields of research in both physics and chemistry. They led to the 1998 Nobel Prize in…

4-Arylflavan-3-ols as Proanthocyanidin Models: Absolute Configuration via Density Functional Calculation of Electronic Circular Dichroism

USDA-ARS?s Scientific Manuscript database

Density functional theory/B3LYP has been employed to optimize the conformations of selected 4-arylflavan-3-ols and their phenolic methyl ether 3-O-acetates. The electronic circular dichroism spectra of the major conformers have been calculated using time-dependent density functional theory to valida...

Statistical Properties of Real-Time Amplitude Estimate of Harmonics Affected by Frequency Instability

NASA Astrophysics Data System (ADS)

Bellan, Diego; Pignari, Sergio A.

2016-07-01

This work deals with the statistical characterization of real-time digital measurement of the amplitude of harmonics affected by frequency instability. In fact, in modern power systems both the presence of harmonics and frequency instability are well-known and widespread phenomena mainly due to nonlinear loads and distributed generation, respectively. As a result, real-time monitoring of voltage/current frequency spectra is of paramount importance as far as power quality issues are addressed. Within this framework, a key point is that in many cases real-time continuous monitoring prevents the application of sophisticated algorithms to extract all the information from the digitized waveforms because of the required computational burden. In those cases only simple evaluations such as peak search of discrete Fourier transform are implemented. It is well known, however, that a slight change in waveform frequency results in lack of sampling synchronism and uncertainty in amplitude estimate. Of course the impact of this phenomenon increases with the order of the harmonic to be measured. In this paper an approximate analytical approach is proposed in order to describe the statistical properties of the measured magnitude of harmonics affected by frequency instability. By providing a simplified description of the frequency behavior of the windows used against spectral leakage, analytical expressions for mean value, variance, cumulative distribution function, and probability density function of the measured harmonics magnitude are derived in closed form as functions of waveform frequency treated as a random variable.

Nonlocal kinetic energy functionals by functional integration.

PubMed

Mi, Wenhui; Genova, Alessandro; Pavanello, Michele

2018-05-14

Since the seminal studies of Thomas and Fermi, researchers in the Density-Functional Theory (DFT) community are searching for accurate electron density functionals. Arguably, the toughest functional to approximate is the noninteracting kinetic energy, T s [ρ], the subject of this work. The typical paradigm is to first approximate the energy functional and then take its functional derivative, δT s [ρ]δρ(r), yielding a potential that can be used in orbital-free DFT or subsystem DFT simulations. Here, this paradigm is challenged by constructing the potential from the second-functional derivative via functional integration. A new nonlocal functional for T s [ρ] is prescribed [which we dub Mi-Genova-Pavanello (MGP)] having a density independent kernel. MGP is constructed to satisfy three exact conditions: (1) a nonzero "Kinetic electron" arising from a nonzero exchange hole; (2) the second functional derivative must reduce to the inverse Lindhard function in the limit of homogenous densities; (3) the potential is derived from functional integration of the second functional derivative. Pilot calculations show that MGP is capable of reproducing accurate equilibrium volumes, bulk moduli, total energy, and electron densities for metallic (body-centered cubic, face-centered cubic) and semiconducting (crystal diamond) phases of silicon as well as of III-V semiconductors. The MGP functional is found to be numerically stable typically reaching self-consistency within 12 iterations of a truncated Newton minimization algorithm. MGP's computational cost and memory requirements are low and comparable to the Wang-Teter nonlocal functional or any generalized gradient approximation functional.

Nonlocal kinetic energy functionals by functional integration

NASA Astrophysics Data System (ADS)

Mi, Wenhui; Genova, Alessandro; Pavanello, Michele

2018-05-01

Since the seminal studies of Thomas and Fermi, researchers in the Density-Functional Theory (DFT) community are searching for accurate electron density functionals. Arguably, the toughest functional to approximate is the noninteracting kinetic energy, Ts[ρ], the subject of this work. The typical paradigm is to first approximate the energy functional and then take its functional derivative, δ/Ts[ρ ] δ ρ (r ) , yielding a potential that can be used in orbital-free DFT or subsystem DFT simulations. Here, this paradigm is challenged by constructing the potential from the second-functional derivative via functional integration. A new nonlocal functional for Ts[ρ] is prescribed [which we dub Mi-Genova-Pavanello (MGP)] having a density independent kernel. MGP is constructed to satisfy three exact conditions: (1) a nonzero "Kinetic electron" arising from a nonzero exchange hole; (2) the second functional derivative must reduce to the inverse Lindhard function in the limit of homogenous densities; (3) the potential is derived from functional integration of the second functional derivative. Pilot calculations show that MGP is capable of reproducing accurate equilibrium volumes, bulk moduli, total energy, and electron densities for metallic (body-centered cubic, face-centered cubic) and semiconducting (crystal diamond) phases of silicon as well as of III-V semiconductors. The MGP functional is found to be numerically stable typically reaching self-consistency within 12 iterations of a truncated Newton minimization algorithm. MGP's computational cost and memory requirements are low and comparable to the Wang-Teter nonlocal functional or any generalized gradient approximation functional.

Accuracy of ab initio electron correlation and electron densities in vanadium dioxide

DOE PAGES

Kylänpää, Ilkka; Balachandran, Janakiraman; Ganesh, Panchapakesan; ...

2017-11-27

Here, diffusion quantum Monte Carlo results are used as a reference to analyze properties related to phase stability and magnetism in vanadium dioxide computed with various formulations of density functional theory. We introduce metrics related to energetics, electron densities and spin densities that give us insight on both local and global variations in the antiferromagnetic M1 and R phases. Importantly, these metrics can address contributions arising from the challenging description of the 3d orbital physics in this material. We observe that the best description of energetics between the structural phases does not correspond to the best accuracy in the charge density, which is consistent with observations made recently by Medvedev et~al. in the context of isolated atoms. However, we do find evidence that an accurate spin density connects to correct energetic ordering of different magnetic states in VOmore » $$_2$$, although local, semilocal, and meta-GGA functionals tend to erroneously favor demagnetization of the vanadium sites. The recently developed SCAN functional stands out as remaining nearly balanced in terms of magnetization across the M1-R transition and correctly predicting the ground state crystal structure. In addition to ranking current density functionals, our reference energies and densities serve as important benchmarks for future functional development.« less

Time-dependent density-functional tight-binding method with the third-order expansion of electron density

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

Nishimoto, Yoshio, E-mail: nishimoto.yoshio@fukui.kyoto-u.ac.jp

2015-09-07

We develop a formalism for the calculation of excitation energies and excited state gradients for the self-consistent-charge density-functional tight-binding method with the third-order contributions of a Taylor series of the density functional theory energy with respect to the fluctuation of electron density (time-dependent density-functional tight-binding (TD-DFTB3)). The formulation of the excitation energy is based on the existing time-dependent density functional theory and the older TD-DFTB2 formulae. The analytical gradient is computed by solving Z-vector equations, and it requires one to calculate the third-order derivative of the total energy with respect to density matrix elements due to the inclusion of themore » third-order contributions. The comparison of adiabatic excitation energies for selected small and medium-size molecules using the TD-DFTB2 and TD-DFTB3 methods shows that the inclusion of the third-order contributions does not affect excitation energies significantly. A different set of parameters, which are optimized for DFTB3, slightly improves the prediction of adiabatic excitation energies statistically. The application of TD-DFTB for the prediction of absorption and fluorescence energies of cresyl violet demonstrates that TD-DFTB3 reproduced the experimental fluorescence energy quite well.« less

Time-dependent density-functional tight-binding method with the third-order expansion of electron density.

PubMed

Nishimoto, Yoshio

2015-09-07

We develop a formalism for the calculation of excitation energies and excited state gradients for the self-consistent-charge density-functional tight-binding method with the third-order contributions of a Taylor series of the density functional theory energy with respect to the fluctuation of electron density (time-dependent density-functional tight-binding (TD-DFTB3)). The formulation of the excitation energy is based on the existing time-dependent density functional theory and the older TD-DFTB2 formulae. The analytical gradient is computed by solving Z-vector equations, and it requires one to calculate the third-order derivative of the total energy with respect to density matrix elements due to the inclusion of the third-order contributions. The comparison of adiabatic excitation energies for selected small and medium-size molecules using the TD-DFTB2 and TD-DFTB3 methods shows that the inclusion of the third-order contributions does not affect excitation energies significantly. A different set of parameters, which are optimized for DFTB3, slightly improves the prediction of adiabatic excitation energies statistically. The application of TD-DFTB for the prediction of absorption and fluorescence energies of cresyl violet demonstrates that TD-DFTB3 reproduced the experimental fluorescence energy quite well.

Accuracy of ab initio electron correlation and electron densities in vanadium dioxide

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

Kylänpää, Ilkka; Balachandran, Janakiraman; Ganesh, Panchapakesan

Here, diffusion quantum Monte Carlo results are used as a reference to analyze properties related to phase stability and magnetism in vanadium dioxide computed with various formulations of density functional theory. We introduce metrics related to energetics, electron densities and spin densities that give us insight on both local and global variations in the antiferromagnetic M1 and R phases. Importantly, these metrics can address contributions arising from the challenging description of the 3d orbital physics in this material. We observe that the best description of energetics between the structural phases does not correspond to the best accuracy in the charge density, which is consistent with observations made recently by Medvedev et~al. in the context of isolated atoms. However, we do find evidence that an accurate spin density connects to correct energetic ordering of different magnetic states in VOmore » $$_2$$, although local, semilocal, and meta-GGA functionals tend to erroneously favor demagnetization of the vanadium sites. The recently developed SCAN functional stands out as remaining nearly balanced in terms of magnetization across the M1-R transition and correctly predicting the ground state crystal structure. In addition to ranking current density functionals, our reference energies and densities serve as important benchmarks for future functional development.« less

Electron correlation and the self-interaction error of density functional theory

NASA Astrophysics Data System (ADS)

Polo, Victor; Kraka, Elfi; Cremer, Dieter

The self-interaction error (SIE) of commonly used DFT functionals has been systematically investigated by comparing the electron density distribution ρ( r ) generated by self-interaction corrected DFT (SIC-DFT) with a series of reference densities obtained by DFT or wavefunction theory (WFT) methods that cover typical electron correlation effects. Although the SIE of GGA functionals is considerably smaller than that of LDA functionals, it has significant consequences for the coverage of electron correlation effects at the DFT level of theory. The exchange SIE mimics long range (non-dynamic) pair correlation effects, and is responsible for the fact that the electron density of DFT exchange-only calculations resembles often that of MP4, MP2 or even CCSD(T) calculations. Changes in the electron density caused by SICDFT exchange are comparable with those that are associated with HF exchange. Correlation functionals contract the density towards the bond and the valence region, thus taking negative charge out of the van der Waals region where these effects are exaggerated by the influence of the SIE of the correlation functional. Hence, SIC-DFT leads in total to a relatively strong redistribution of negative charge from van der Waals, non-bonding, and valence regions of heavy atoms to the bond regions. These changes, although much stronger, resemble those obtained when comparing the densities of hybrid functionals such as B3LYP with the corresponding GGA functional BLYP. Hence, the balanced mixing of local and non-local exchange and correlation effects as it is achieved by hybrid functionals mimics SIC-DFT and can be considered as an economic way to include some SIC into standard DFT. However, the investigation shows also that the SIC-DFT description of molecules is unreliable because the standard functionals used were optimized for DFT including the SIE.

Source-Free Exchange-Correlation Magnetic Fields in Density Functional Theory.

PubMed

Sharma, S; Gross, E K U; Sanna, A; Dewhurst, J K

2018-03-13

Spin-dependent exchange-correlation energy functionals in use today depend on the charge density and the magnetization density: E xc [ρ, m]. However, it is also correct to define the functional in terms of the curl of m for physical external fields: E xc [ρ,∇ × m]. The exchange-correlation magnetic field, B xc , then becomes source-free. We study this variation of the theory by uniquely removing the source term from local and generalized gradient approximations to the functional. By doing so, the total Kohn-Sham moments are improved for a wide range of materials for both functionals. Significantly, the moments for the pnictides are now in good agreement with experiment. This source-free method is simple to implement in all existing density functional theory codes.

Density-Decomposed Orbital-Free Density Functional Theory for Covalent Systems and Application to Li-Si alloys

NASA Astrophysics Data System (ADS)

Xia, Junchao; Carter, Emily

2014-03-01

We propose a density decomposition scheme using a Wang-Govind-Carter (WGC)-based kinetic energy density functional (KEDF) to accurately and efficiently simulate covalent systems within orbital-free (OF) density functional theory (DFT). By using a local, density-dependent scale function, the total density is decomposed into a localized density within covalent bond regions and a flattened delocalized density, with the former described by semilocal KEDFs and the latter treated by the WGC KEDF. The new model predicts reasonable equilibrium volumes, bulk moduli, and phase ordering energies for various semiconductors compared to Kohn-Sham (KS) DFT benchmarks. The surface energy of Si(100) also agrees well with KSDFT. We further apply the model to study mechanical properties of Li-Si alloys, which have been recently recognized as a promising candidate for next-generation anodes of Li-ion batteries with outstanding capacity. We study multiple crystalline Li-Si alloys. The WGCD KEDF predicts accurate cell lattice vectors, equilibrium volumes, elastic moduli, electron densities, alloy formation and Li adsorption energies. Because of its quasilinear scaling, coupled with the level of accuracy shown here, OFDFT appears quite promising for large-scale simulation of such materials phenomena. Office of Naval Research, National Science Foundation, Tigress High Performance Computing Center.

Interconfigurational energies in transition-metal atoms using gradient-corrected density-functional theory

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

Kutzler, F.W.; Painter, G.S.

1991-03-15

The rapid variation of charge and spin densities in atoms and molecules provides a severe test for local-density-functional theory and for the use of gradient corrections. In the study reported in this paper, we use the Langreth, Mehl, and Hu (LMH) functional and the generalized gradient approximation (GGA) of Perdew and Yue to calculate {ital s}-{ital d} transition energies, 4{ital s} ionization energies, and 3{ital d} ionization energies for the 3{ital d} transition-metal atoms. These calculations are compared with results from the local-density functional of Vosko, Wilk, and Nusair. By comparison with experimental energies, we find that the gradient functionalsmore » are only marginally more successful than the local-density approximation in calculating energy differences between states in transition-metal atoms. The GGA approximation is somewhat better than the LMH functional for most of the atoms studied, although there are several exceptions.« less

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

Smallwood, D.O.

In a previous paper Smallwood and Paez (1991) showed how to generate realizations of partially coherent stationary normal time histories with a specified cross-spectral density matrix. This procedure is generalized for the case of multiple inputs with a specified cross-spectral density function and a specified marginal probability density function (pdf) for each of the inputs. The specified pdfs are not required to be Gaussian. A zero memory nonlinear (ZMNL) function is developed for each input to transform a Gaussian or normal time history into a time history with a specified non-Gaussian distribution. The transformation functions have the property that amore » transformed time history will have nearly the same auto spectral density as the original time history. A vector of Gaussian time histories are then generated with the specified cross-spectral density matrix. These waveforms are then transformed into the required time history realizations using the ZMNL function.« less

Accuracy of ab initio electron correlation and electron densities in vanadium dioxide

NASA Astrophysics Data System (ADS)

Kylänpää, Ilkka; Balachandran, Janakiraman; Ganesh, Panchapakesan; Heinonen, Olle; Kent, Paul R. C.; Krogel, Jaron T.

2017-11-01

Diffusion quantum Monte Carlo results are used as a reference to analyze properties related to phase stability and magnetism in vanadium dioxide computed with various formulations of density functional theory. We introduce metrics related to energetics, electron densities and spin densities that give us insight on both local and global variations in the antiferromagnetic M1 and R phases. Importantly, these metrics can address contributions arising from the challenging description of the 3 d orbital physics in this material. We observe that the best description of energetics between the structural phases does not correspond to the best accuracy in the charge density, which is consistent with observations made recently by Medvedev et al. [Science 355, 371 (2017), 10.1126/science.aag0410] in the context of isolated atoms. However, we do find evidence that an accurate spin density connects to correct energetic ordering of different magnetic states in VO2, although local, semilocal, and meta-GGA functionals tend to erroneously favor demagnetization of the vanadium sites. The recently developed SCAN functional stands out as remaining nearly balanced in terms of magnetization across the M1-R transition and correctly predicting the ground state crystal structure. In addition to ranking current density functionals, our reference energies and densities serve as important benchmarks for future functional development. With our reference data, the accuracy of both the energy and the electron density can be monitored simultaneously, which is useful for functional development. So far, this kind of detailed high accuracy reference data for correlated materials has been absent from the literature.

Modern approaches to the design of memory and cognitive function stimulants based on AMPA receptor ligands

NASA Astrophysics Data System (ADS)

Grigoriev, V. V.; Proshin, A. N.; Kinzirsky, A. S.; Bachurin, Sergey O.

2009-05-01

Data on the structure and properties of compounds acting on AMPA receptors, the key subtype of ionotropic glutamate receptors of the mammalian central nervous system, are analyzed. Data on the role of these receptors in provision of memory and cognitive function formation and impairment processes are presented. The attention is focused on the modern views on the mechanisms of AMPA receptor desensitization and deactivation and action of substances affecting these processes. The structures of key positive modulators of AMPA receptors are given. The problems of application of these substances as therapeutic means for preventing and treating neurodegenerative and psychoneurological diseases are discussed. Bibliography — 121 references.

Anisotropy model for modern grain oriented electrical steel based on orientation distribution function

NASA Astrophysics Data System (ADS)

Jiang, Fan; Rossi, Mathieu; Parent, Guillaume

2018-05-01

Accurately modeling the anisotropic behavior of electrical steel is mandatory in order to perform good end simulations. Several approaches can be found in the literature for that purpose but the more often those methods are not able to deal with grain oriented electrical steel. In this paper, a method based on orientation distribution function is applied to modern grain oriented laminations. In particular, two solutions are proposed in order to increase the results accuracy. The first one consists in increasing the decomposition number of the cosine series on which the method is based. The second one consists in modifying the determination method of the terms belonging to this cosine series.

Modern foraging: Presence of food and energy density influence motivational processing of food advertisements.

PubMed

Bailey, Rachel L

2016-12-01

More energy dense foods are preferable from an optimal foraging perspective, which suggests these foods are more motivationally relevant due to their greater capability of fulfilling biological imperatives. This increase in motivational relevance may be exacerbated in circumstances where foraging will be necessary. This study examined how food energy density and presence of food in the immediate environment interacted to influence motivational processing of food advertisements. N = 58 adults viewed advertisements for foods varying in energy density in contexts where the advertised food was actually present in the viewing room or not. Advertisements for more energy dense foods elicited greater skin conductivity level compared to ads for less energy dense foods when food was not present. All ads elicited decreases in corrugator supercilii activation indicating positive emotional response resultant from appetitive motivational activation, though the greatest activation was exhibited toward higher energy density foods when food was present. This supports an optimal foraging perspective and has implications for healthy eating interventions. Copyright © 2016 Elsevier Ltd. All rights reserved.

A strategy for analysis of (molecular) equilibrium simulations: Configuration space density estimation, clustering, and visualization

NASA Astrophysics Data System (ADS)

Hamprecht, Fred A.; Peter, Christine; Daura, Xavier; Thiel, Walter; van Gunsteren, Wilfred F.

2001-02-01

We propose an approach for summarizing the output of long simulations of complex systems, affording a rapid overview and interpretation. First, multidimensional scaling techniques are used in conjunction with dimension reduction methods to obtain a low-dimensional representation of the configuration space explored by the system. A nonparametric estimate of the density of states in this subspace is then obtained using kernel methods. The free energy surface is calculated from that density, and the configurations produced in the simulation are then clustered according to the topography of that surface, such that all configurations belonging to one local free energy minimum form one class. This topographical cluster analysis is performed using basin spanning trees which we introduce as subgraphs of Delaunay triangulations. Free energy surfaces obtained in dimensions lower than four can be visualized directly using iso-contours and -surfaces. Basin spanning trees also afford a glimpse of higher-dimensional topographies. The procedure is illustrated using molecular dynamics simulations on the reversible folding of peptide analoga. Finally, we emphasize the intimate relation of density estimation techniques to modern enhanced sampling algorithms.

Functional Interrupts and Destructive Failures from Single Event Effect Testing of Point-Of-Load Devices

NASA Technical Reports Server (NTRS)

Chen, Dakai; Phan, Anthony; Kim, Hak; Swonger, James; Musil, Paul; LaBel, Kenneth

2013-01-01

We show examples of single event functional interrupt and destructive failure in modern POL devices. The increasing complexity and diversity of the design and process introduce hard SEE modes that are triggered by various mechanisms.

Outer Continental Shelf environmental assesment program. Final reports of principal investigators. volume 37

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

Not Available

1986-03-01

A compilation of seven final reports dealing with seal/sea lion and walrus surveys of the Navarin Basin; potential impacts of man-made noise on ringed seals; modern populations, migrations, demography, trophics, and historical status of the Pacific Walrus; distribution of marine mammals in the coastal zone of the eastern Chukchi Sea during summer and autumn; and early spring distribution, density and abundance of the Pacific Walrus in 1976.

Invited Paper - Density functional theory: coverage of dynamic and non-dynamic electron correlation effects

NASA Astrophysics Data System (ADS)

Cremer, Dieter

The electron correlation effects covered by density functional theory (DFT) can be assessed qualitatively by comparing DFT densities ρ(r) with suitable reference densities obtained with wavefunction theory (WFT) methods that cover typical electron correlation effects. The analysis of difference densities ρ(DFT)-ρ(WFT) reveals that LDA and GGA exchange (X) functionals mimic non-dynamic correlation effects in an unspecified way. It is shown that these long range correlation effects are caused by the self-interaction error (SIE) of standard X functionals. Self-interaction corrected (SIC) DFT exchange gives, similar to exact exchange, for the bonding region a delocalized exchange hole, and does not cover any correlation effects. Hence, the exchange SIE is responsible for the fact that DFT densities often resemble MP4 or MP2 densities. The correlation functional changes X-only DFT densities in a manner observed when higher order coupling effects between lower order N-electron correlation effects are included. Hybrid functionals lead to changes in the density similar to those caused by SICDFT, which simply reflects the fact that hybrid functionals have been developed to cover part of the SIE and its long range correlation effects in a balanced manner. In the case of spin-unrestricted DFT (UDFT), non-dynamic electron correlation effects enter the calculation both via the X functional and via the wavefunction, which may cause a double-counting of correlation effects. The use of UDFT in the form of permuted orbital and broken-symmetry DFT (PO-UDFT, BS-UDFT) can lead to reasonable descriptions of multireference systems provided certain conditions are fulfilled. More reliable, however, is a combination of DFT and WFT methods, which makes the routine description of multireference systems possible. The development of such methods implies a separation of dynamic and non-dynamic correlation effects. Strategies for accomplishing this goal are discussed in general and tested in practice for CAS (complete active space)-DFT.

Pseudolocal tomography

DOEpatents

Katsevich, Alexander J.; Ramm, Alexander G.

1996-01-01

Local tomographic data is used to determine the location and value of a discontinuity between a first internal density of an object and a second density of a region within the object. A beam of radiation is directed in a predetermined pattern through the region of the object containing the discontinuity. Relative attenuation data of the beam is determined within the predetermined pattern having a first data component that includes attenuation data through the region. The relative attenuation data is input to a pseudo-local tomography function, where the difference between the internal density and the pseudo-local tomography function is computed across the discontinuity. The pseudo-local tomography function outputs the location of the discontinuity and the difference in density between the first density and the second density.

Pseudolocal tomography

DOEpatents

Katsevich, A.J.; Ramm, A.G.

1996-07-23

Local tomographic data is used to determine the location and value of a discontinuity between a first internal density of an object and a second density of a region within the object. A beam of radiation is directed in a predetermined pattern through the region of the object containing the discontinuity. Relative attenuation data of the beam is determined within the predetermined pattern having a first data component that includes attenuation data through the region. The relative attenuation data is input to a pseudo-local tomography function, where the difference between the internal density and the pseudo-local tomography function is computed across the discontinuity. The pseudo-local tomography function outputs the location of the discontinuity and the difference in density between the first density and the second density. 7 figs.

Atmospheric neutrino oscillations for Earth tomography

NASA Astrophysics Data System (ADS)

Winter, Walter

2016-07-01

Modern proposed atmospheric neutrino oscillation experiments, such as PINGU in the Antarctic ice or ORCA in Mediterranean sea water, aim for precision measurements of the oscillation parameters including the ordering of the neutrino masses. They can, however, go far beyond that: Since neutrino oscillations are affected by the coherent forward scattering with matter, neutrinos can provide a new view on the interior of the earth. We show that the proposed atmospheric oscillation experiments can measure the lower mantle density of the earth with a precision at the level of a few percent, including the uncertainties of the oscillation parameters and correlations among different density layers. While the earth's core is, in principle, accessible by the angular resolution, new technology would be required to extract degeneracy-free information.

Energy density and stress: A new approach to teaching electromagnetism

NASA Astrophysics Data System (ADS)

Herrmann, F.

1989-08-01

By introducing the electromagnetic field in the customary way, ideas are promoted that do not correspond to those of contemporary physics: on the one hand, ideas that stem from pre-Maxwellian times when interactions were still conceived as actions at a distance and, on the other hand, ideas that can be understood only from the point of view that the electromagnetic field is carried by a medium. A part of a course in electromagnetism is sketched in which, from the beginning, the electromagnetic field is presented as a system in its own right and the local quantities energy density and stress are put into the foreground. In this way, justice is done to the views of modern physics and, moreover, the field becomes conceptually simpler.

Uniform magnetic fields in density-functional theory

NASA Astrophysics Data System (ADS)

Tellgren, Erik I.; Laestadius, Andre; Helgaker, Trygve; Kvaal, Simen; Teale, Andrew M.

2018-01-01

We construct a density-functional formalism adapted to uniform external magnetic fields that is intermediate between conventional density functional theory and Current-Density Functional Theory (CDFT). In the intermediate theory, which we term linear vector potential-DFT (LDFT), the basic variables are the density, the canonical momentum, and the paramagnetic contribution to the magnetic moment. Both a constrained-search formulation and a convex formulation in terms of Legendre-Fenchel transformations are constructed. Many theoretical issues in CDFT find simplified analogs in LDFT. We prove results concerning N-representability, Hohenberg-Kohn-like mappings, existence of minimizers in the constrained-search expression, and a restricted analog to gauge invariance. The issue of additivity of the energy over non-interacting subsystems, which is qualitatively different in LDFT and CDFT, is also discussed.

Uniform magnetic fields in density-functional theory.

PubMed

Tellgren, Erik I; Laestadius, Andre; Helgaker, Trygve; Kvaal, Simen; Teale, Andrew M

2018-01-14

We construct a density-functional formalism adapted to uniform external magnetic fields that is intermediate between conventional density functional theory and Current-Density Functional Theory (CDFT). In the intermediate theory, which we term linear vector potential-DFT (LDFT), the basic variables are the density, the canonical momentum, and the paramagnetic contribution to the magnetic moment. Both a constrained-search formulation and a convex formulation in terms of Legendre-Fenchel transformations are constructed. Many theoretical issues in CDFT find simplified analogs in LDFT. We prove results concerning N-representability, Hohenberg-Kohn-like mappings, existence of minimizers in the constrained-search expression, and a restricted analog to gauge invariance. The issue of additivity of the energy over non-interacting subsystems, which is qualitatively different in LDFT and CDFT, is also discussed.

Communication: A new class of non-empirical explicit density functionals on the third rung of Jacob's ladder

NASA Astrophysics Data System (ADS)

de Silva, Piotr; Corminboeuf, Clémence

2015-09-01

We construct an orbital-free non-empirical meta-generalized gradient approximation (GGA) functional, which depends explicitly on density through the density overlap regions indicator [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10, 3745 (2014)]. The functional does not depend on either the kinetic energy density or the density Laplacian; therefore, it opens a new class of meta-GGA functionals. By construction, our meta-GGA yields exact exchange and correlation energy for the hydrogen atom and recovers the second order gradient expansion for exchange in the slowly varying limit. We show that for molecular systems, overall performance is better than non-empirical GGAs. For atomization energies, performance is on par with revTPSS, without any dependence on Kohn-Sham orbitals.

Measurement of the dynamic charge response of materials using low-energy, momentum-resolved electron energy-loss spectroscopy (M-EELS)

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

Husain, Ali A.; Mitrano, Matteo; Rak, Melinda S.

One of the most fundamental properties of an interacting electron system is its frequency- and wave-vector-dependent density response function, χ(q,ω). The imaginary part, χ"(q,ω), defines the fundamental bosonic charge excitations of the system, exhibiting peaks wherever collective modes are present. χ quantifies the electronic compressibility of a material, its response to external fields, its ability to screen charge, and its tendency to form charge density waves. Unfortunately, there has never been a fully momentum-resolved means to measure χ(q,ω) at the meV energy scale relevant to modern electronic materials. Here, we demonstrate a way to measure χ with quantitative momentum resolutionmore » by applying alignment techniques from x-ray and neutron scattering to surface high-resolution electron energy-loss spectroscopy (HR-EELS). This approach, which we refer to here as M-EELS" allows direct measurement of χ"(q,ω) with meV resolution while controlling the momentum with an accuracy better than a percent of a typical Brillouin zone. We apply this technique to finite-{\\bf q} excitations in the optimally-doped high temperature superconductor, Bi 2Sr 2CaCu 2O 8+x (Bi2212), which exhibits several phonons potentially relevant to dispersion anomalies observed in ARPES and STM experiments. In conclusion, our study defines a path to studying the long-sought collective charge modes in quantum materials at the meV scale and with full momentum control.« less

Kalman Filter Tracking on Parallel Architectures

NASA Astrophysics Data System (ADS)

Cerati, Giuseppe; Elmer, Peter; Lantz, Steven; McDermott, Kevin; Riley, Dan; Tadel, Matevž; Wittich, Peter; Würthwein, Frank; Yagil, Avi

2015-12-01

Power density constraints are limiting the performance improvements of modern CPUs. To address this we have seen the introduction of lower-power, multi-core processors, but the future will be even more exciting. In order to stay within the power density limits but still obtain Moore's Law performance/price gains, it will be necessary to parallelize algorithms to exploit larger numbers of lightweight cores and specialized functions like large vector units. Example technologies today include Intel's Xeon Phi and GPGPUs. Track finding and fitting is one of the most computationally challenging problems for event reconstruction in particle physics. At the High Luminosity LHC, for example, this will be by far the dominant problem. The need for greater parallelism has driven investigations of very different track finding techniques including Cellular Automata or returning to Hough Transform. The most common track finding techniques in use today are however those based on the Kalman Filter [2]. Significant experience has been accumulated with these techniques on real tracking detector systems, both in the trigger and offline. They are known to provide high physics performance, are robust and are exactly those being used today for the design of the tracking system for HL-LHC. Our previous investigations showed that, using optimized data structures, track fitting with Kalman Filter can achieve large speedup both with Intel Xeon and Xeon Phi. We report here our further progress towards an end-to-end track reconstruction algorithm fully exploiting vectorization and parallelization techniques in a realistic simulation setup.

Measurement of the dynamic charge response of materials using low-energy, momentum-resolved electron energy-loss spectroscopy (M-EELS)

DOE PAGES

Husain, Ali A.; Mitrano, Matteo; Rak, Melinda S.; ...

2017-10-06

One of the most fundamental properties of an interacting electron system is its frequency- and wave-vector-dependent density response function, χ(q,ω). The imaginary part, χ"(q,ω), defines the fundamental bosonic charge excitations of the system, exhibiting peaks wherever collective modes are present. χ quantifies the electronic compressibility of a material, its response to external fields, its ability to screen charge, and its tendency to form charge density waves. Unfortunately, there has never been a fully momentum-resolved means to measure χ(q,ω) at the meV energy scale relevant to modern electronic materials. Here, we demonstrate a way to measure χ with quantitative momentum resolutionmore » by applying alignment techniques from x-ray and neutron scattering to surface high-resolution electron energy-loss spectroscopy (HR-EELS). This approach, which we refer to here as M-EELS" allows direct measurement of χ"(q,ω) with meV resolution while controlling the momentum with an accuracy better than a percent of a typical Brillouin zone. We apply this technique to finite-{\\bf q} excitations in the optimally-doped high temperature superconductor, Bi 2Sr 2CaCu 2O 8+x (Bi2212), which exhibits several phonons potentially relevant to dispersion anomalies observed in ARPES and STM experiments. In conclusion, our study defines a path to studying the long-sought collective charge modes in quantum materials at the meV scale and with full momentum control.« less

General dynamical density functional theory for classical fluids.

PubMed

Goddard, Benjamin D; Nold, Andreas; Savva, Nikos; Pavliotis, Grigorios A; Kalliadasis, Serafim

2012-09-21

We study the dynamics of a colloidal fluid including inertia and hydrodynamic interactions, two effects which strongly influence the nonequilibrium properties of the system. We derive a general dynamical density functional theory which shows very good agreement with full Langevin dynamics. In suitable limits, we recover existing dynamical density functional theories and a Navier-Stokes-like equation with additional nonlocal terms.

On the v-representabilty problem in density functional theory: Application to non-interacting systems

DOE PAGES

Dane, Markus; Gonis, Antonios

2016-07-05

Based on a computational procedure for determining the functional derivative with respect to the density of any antisymmetric N-particle wave function for a non-interacting system that leads to the density, we devise a test as to whether or not a wave function known to lead to a given density corresponds to a solution of a Schrödinger equation for some potential. We examine explicitly the case of non-interacting systems described by Slater determinants. Here, numerical examples for the cases of a one-dimensional square-well potential with infinite walls and the harmonic oscillator potential illustrate the formalism.

Excitation energies of molecules within time-independent density functional theory

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

Hemanadhan, M., E-mail: hemanadh@iitk.ac.in; Harbola, Manoj K., E-mail: hemanadh@iitk.ac.in

2014-04-24

Recently proposed exchange energy functional for excited-states is tested for obtaining excitation energies of diatomic molecules. The functional is the ground-state counterpart of the local-density approximation, the modified local spin density (MLSD). The MLSD functional is tested for the N{sub 2} and CO diatomic molecules. The excitation energy obtained with the MLSD functional for the N{sub 2} molecule is in close vicinity to that obtained from the exact exchange orbital functional, Krieger, Li and Iafrate (KLI). For the CO molecule, the departure in excitation energy is observed and is due to the overcorrection of self-interaction.

Excitation energies of molecules within time-independent density functional theory

NASA Astrophysics Data System (ADS)

Hemanadhan, M.; Harbola, Manoj K.

2014-04-01

Recently proposed exchange energy functional for excited-states is tested for obtaining excitation energies of diatomic molecules. The functional is the ground-state counterpart of the local-density approximation, the modified local spin density (MLSD). The MLSD functional is tested for the N2 and CO diatomic molecules. The excitation energy obtained with the MLSD functional for the N2 molecule is in close vicinity to that obtained from the exact exchange orbital functional, Krieger, Li and Iafrate (KLI). For the CO molecule, the departure in excitation energy is observed and is due to the overcorrection of self-interaction.

Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks.

PubMed

Yao, Kun; Parkhill, John

2016-03-08

We demonstrate a convolutional neural network trained to reproduce the Kohn-Sham kinetic energy of hydrocarbons from an input electron density. The output of the network is used as a nonlocal correction to conventional local and semilocal kinetic functionals. We show that this approximation qualitatively reproduces Kohn-Sham potential energy surfaces when used with conventional exchange correlation functionals. The density which minimizes the total energy given by the functional is examined in detail. We identify several avenues to improve on this exploratory work, by reducing numerical noise and changing the structure of our functional. Finally we examine the features in the density learned by the neural network to anticipate the prospects of generalizing these models.

Effective model hierarchies for dynamic and static classical density functional theories

NASA Astrophysics Data System (ADS)

Majaniemi, S.; Provatas, N.; Nonomura, M.

2010-09-01

The origin and methodology of deriving effective model hierarchies are presented with applications to solidification of crystalline solids. In particular, it is discussed how the form of the equations of motion and the effective parameters on larger scales can be obtained from the more microscopic models. It will be shown that tying together the dynamic structure of the projection operator formalism with static classical density functional theories can lead to incomplete (mass) transport properties even though the linearized hydrodynamics on large scales is correctly reproduced. To facilitate a more natural way of binding together the dynamics of the macrovariables and classical density functional theory, a dynamic generalization of density functional theory based on the nonequilibrium generating functional is suggested.

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics.

PubMed

Peverati, Roberto; Truhlar, Donald G

2014-03-13

Kohn-Sham density functional theory is in principle an exact formulation of quantum mechanical electronic structure theory, but in practice we have to rely on approximate exchange-correlation (xc) functionals. The objective of our work has been to design an xc functional with broad accuracy across as wide an expanse of chemistry and physics as possible, leading--as a long-range goal--to a functional with good accuracy for all problems, i.e. a universal functional. To guide our path towards that goal and to measure our progress, we have developed-building on earlier work of our group-a set of databases of reference data for a variety of energetic and structural properties in chemistry and physics. These databases include energies of molecular processes, such as atomization, complexation, proton addition and ionization; they also include molecular geometries and solid-state lattice constants, chemical reaction barrier heights, and cohesive energies and band gaps of solids. For this paper, we gather many of these databases into four comprehensive databases, two with 384 energetic data for chemistry and solid-state physics and another two with 68 structural data for chemistry and solid-state physics, and we test two wave function methods and 77 density functionals (12 Minnesota meta functionals and 65 others) in a consistent way across this same broad set of data. We especially highlight the Minnesota density functionals, but the results have broader implications in that one may see the successes and failures of many kinds of density functionals when they are all applied to the same data. Therefore, the results provide a status report on the quest for a universal functional.

Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry.

PubMed

Tao, Jianmin; Mo, Yuxiang

2016-08-12

Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional exchange hole presents a great challenge, due to the delocalization of the hole. Making use of the property that the hole can be made localized under a general coordinate transformation, here we derive an exchange hole from the density matrix expansion, while the correlation part is obtained by imposing the low-density limit constraint. From the hole, a semilocal exchange-correlation functional is calculated. Our comprehensive test shows that this functional can achieve remarkable accuracy for diverse properties of molecules, solids, and solid surfaces, substantially improving upon the nonempirical functionals proposed in recent years. Accurate semilocal functionals based on their associated holes are physically appealing and practically useful for developing nonlocal functionals.

From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties.

PubMed

Xu, Xin; Goddard, William A

2004-03-02

We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee-Yang-Parr correlation functional) extended functional for density functional theory to significantly improve the accuracy for hydrogen-bonded and van der Waals complexes while also improving the accuracy in heats of formation, ionization potentials, electron affinities, and total atomic energies [over the most popular and accurate method, B3LYP (Becke three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional)]. X3LYP also leads to a good description of dipole moments, polarizabilities, and accurate excitation energies from s to d orbitals for transition metal atoms and ions. We suggest that X3LYP will be useful for predicting ligand binding in proteins and DNA.

From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties

NASA Astrophysics Data System (ADS)

Xu, Xin; Goddard, William A., III

2004-03-01

We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee-Yang-Parr correlation functional) extended functional for density functional theory to significantly improve the accuracy for hydrogen-bonded and van der Waals complexes while also improving the accuracy in heats of formation, ionization potentials, electron affinities, and total atomic energies [over the most popular and accurate method, B3LYP (Becke three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional)]. X3LYP also leads to a good description of dipole moments, polarizabilities, and accurate excitation energies from s to d orbitals for transition metal atoms and ions. We suggest that X3LYP will be useful for predicting ligand binding in proteins and DNA.

The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties

PubMed Central

Xu, Xin; Goddard, William A.

2004-01-01

We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee–Yang–Parr correlation functional) extended functional for density functional theory to significantly improve the accuracy for hydrogen-bonded and van der Waals complexes while also improving the accuracy in heats of formation, ionization potentials, electron affinities, and total atomic energies [over the most popular and accurate method, B3LYP (Becke three-parameter hybrid functional combined with Lee–Yang–Parr correlation functional)]. X3LYP also leads to a good description of dipole moments, polarizabilities, and accurate excitation energies from s to d orbitals for transition metal atoms and ions. We suggest that X3LYP will be useful for predicting ligand binding in proteins and DNA. PMID:14981235

Origins of the historiography of modern Greek science.

PubMed

Patiniotis, Manolis

2008-01-01

The purpose of the paper is to examine how Greek historians account for the presence of modern scientific ideas in the intellectual environment of eighteenth-century Greek-speaking society. It will also discuss the function of the history of modern Greek science in the context of Greek national historiography. As will be shown, the history of modem Greek science spent most of its life under the shadow of the history of ideas. Despite its seemingly secondary role, however, it occupied a distinctive place within national historiography because it formed the ground upon which different perceptions of the country's European identity converged. In this respect, one of the main goals of this paper is to outline the particular ideological presumptions, which shaped the historiography of modern Greek science under different historical circumstances. At the end an attempt will be made to articulate a viewpoint more in tandem with the recent methodological developments in the history of science.

On the classic and modern theories of matching.

PubMed

McDowell, J J

2005-07-01

Classic matching theory, which is based on Herrnstein's (1961) original matching equation and includes the well-known quantitative law of effect, is almost certainly false. The theory is logically inconsistent with known experimental findings, and experiments have shown that its central constant-k assumption is not tenable. Modern matching theory, which is based on the power function version of the original matching equation, remains tenable, although it has not been discussed or studied extensively. The modern theory is logically consistent with known experimental findings, it predicts the fact and details of the violation of the classic theory's constant-k assumption, and it accurately describes at least some data that are inconsistent with the classic theory.

Linking density functional and mode coupling models for supercooled liquids

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

Premkumar, Leishangthem; Bidhoodi, Neeta; Das, Shankar P.

2016-03-28

We compare predictions from two familiar models of the metastable supercooled liquid, respectively, constructed with thermodynamic and dynamic approaches. In the so called density functional theory the free energy F[ρ] of the liquid is a functional of the inhomogeneous density ρ(r). The metastable state is identified as a local minimum of F[ρ]. The sharp density profile characterizing ρ(r) is identified as a single particle oscillator, whose frequency is obtained from the parameters of the optimum density function. On the other hand, a dynamic approach to supercooled liquids is taken in the mode coupling theory (MCT) which predict a sharp ergodicity-non-ergodicitymore » transition at a critical density. The single particle dynamics in the non-ergodic state, treated approximately, represents a propagating mode whose characteristic frequency is computed from the corresponding memory function of the MCT. The mass localization parameters in the above two models (treated in their simplest forms) are obtained, respectively, in terms of the corresponding natural frequencies depicted and are shown to have comparable magnitudes.« less

Joint density-functional theory and its application to systems in solution

NASA Astrophysics Data System (ADS)

Petrosyan, Sahak A.

The physics of solvation, the interaction of water with solutes, plays a central role in chemistry and biochemistry, and it is essential for the very existence of life. Despite the central importance of water and the advent of the quantum theory early in the twentieth century, the link between the fundamental laws of physics and the observable properties of water remain poorly understood to this day. The central goal of this thesis is to develop a new formalism and framework to make the study of systems (solutes or surfaces) in contact with liquid water as practical and accurate as standard electronic structure calculations without the need for explicit averaging over large ensembles of configurations of water molecules. The thesis introduces a new form of density functional theory for the ab initio description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of a solute with a classical density-functional theory for the liquid into a single variational principle for the free energy of the combined system. Using the new form of density-functional theory for the ab initio description of electronic systems in contact with a molecular liquid environment, the thesis then presents the first detailed study of the impact of a solvent on the surface chemistry of Cr2O3, the passivating layer of stainless steel alloys. In comparison to a vacuum, we predict that the presence of water has little impact on the adsorption of chloride ions to the oxygen-terminated surface but has a dramatic effect on the binding of hydrogen to that surface. A key ingredient of a successful joint density functional theory is a good approximate functional for describing the solvent. We explore how the simplest examples of the best known class of approximate forms for the classical density functional fail when applied directly to water. The thesis then presents a computationally efficient density-functional theory for water which overcomes this difficulty and gives reasonable agreement with molecular dynamics simulation data for the solvation of hard spheres in water and sufficient agreement with experimental data for hydration of inert gas atoms to justify its use in a joint theory with standard approximate density functionals used in electronic structure calculations. The last study in the thesis combines the previous ideas and presenting an approximate model density functional which includes a description of cavitation effects through a classical density-functional theory; a description of dielectric effects through a non-local polarizability, and a description of the coupling of the solvent to the electrons of the solute through a pseudopotential. Without any empirical fitting of parameters to solvation data, this theory predicts solvation energies at least as well as state-of-the-art quantum-chemical cavity approaches, which do employ such fitting. Although this agreement without adjustable parameters is very encouraging and shows the promise of the joint density-functional approach, the functionals which we develop here are models and do not yet include all of the microscopic physics. The thesis concludes with a description of the directions future work should take to address this weakness.

Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications

PubMed Central

2016-01-01

Semiempirical (SE) methods can be derived from either Hartree–Fock or density functional theory by applying systematic approximations, leading to efficient computational schemes that are several orders of magnitude faster than ab initio calculations. Such numerical efficiency, in combination with modern computational facilities and linear scaling algorithms, allows application of SE methods to very large molecular systems with extensive conformational sampling. To reliably model the structure, dynamics, and reactivity of biological and other soft matter systems, however, good accuracy for the description of noncovalent interactions is required. In this review, we analyze popular SE approaches in terms of their ability to model noncovalent interactions, especially in the context of describing biomolecules, water solution, and organic materials. We discuss the most significant errors and proposed correction schemes, and we review their performance using standard test sets of molecular systems for quantum chemical methods and several recent applications. The general goal is to highlight both the value and limitations of SE methods and stimulate further developments that allow them to effectively complement ab initio methods in the analysis of complex molecular systems. PMID:27074247

Operational Implementation of a Pc Uncertainty Construct for Conjunction Assessment Risk Analysis

NASA Technical Reports Server (NTRS)

Newman, Lauri K.; Hejduk, Matthew D.; Johnson, Lauren C.

2016-01-01

Earlier this year the NASA Conjunction Assessment and Risk Analysis (CARA) project presented the theoretical and algorithmic aspects of a method to include the uncertainties in the calculation inputs when computing the probability of collision (Pc) between two space objects, principally uncertainties in the covariances and the hard-body radius. The output of this calculation approach is to produce rather than a single Pc value an entire probability density function that will represent the range of possible Pc values given the uncertainties in the inputs and bring CA risk analysis methodologies more in line with modern risk management theory. The present study provides results from the exercise of this method against an extended dataset of satellite conjunctions in order to determine the effect of its use on the evaluation of conjunction assessment (CA) event risk posture. The effects are found to be considerable: a good number of events are downgraded from or upgraded to a serious risk designation on the basis of consideration of the Pc uncertainty. The findings counsel the integration of the developed methods into NASA CA operations.

A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers

PubMed Central

Reimers, Jeffrey R.; Panduwinata, Dwi; Visser, Johan; Chin, Yiing; Tang, Chunguang; Goerigk, Lars; Ford, Michael J.; Sintic, Maxine; Sum, Tze-Jing; Coenen, Michiel J. J.; Hendriksen, Bas L. M.; Elemans, Johannes A. A. W.; Hush, Noel S.; Crossley, Maxwell J.

2015-01-01

Modern quantum chemical electronic structure methods typically applied to localized chemical bonding are developed to predict atomic structures and free energies for meso-tetraalkylporphyrin self-assembled monolayer (SAM) polymorph formation from organic solution on highly ordered pyrolytic graphite surfaces. Large polymorph-dependent dispersion-induced substrate−molecule interactions (e.g., −100 kcal mol−1 to −150 kcal mol−1 for tetratrisdecylporphyrin) are found to drive SAM formation, opposed nearly completely by large polymorph-dependent dispersion-induced solvent interactions (70–110 kcal mol−1) and entropy effects (25–40 kcal mol−1 at 298 K) favoring dissolution. Dielectric continuum models of the solvent are used, facilitating consideration of many possible SAM polymorphs, along with quantum mechanical/molecular mechanical and dispersion-corrected density functional theory calculations. These predict and interpret newly measured and existing high-resolution scanning tunnelling microscopy images of SAM structure, rationalizing polymorph formation conditions. A wide range of molecular condensed matter properties at room temperature now appear suitable for prediction and analysis using electronic structure calculations. PMID:26512115

The Effect of the π-Electron Delocalization Curvature on the Two-Photon Circular Dichroism of Molecules with Axial Chirality.

PubMed

Diaz, Carlos; Lin, Na; Toro, Carlos; Passier, Remy; Rizzo, Antonio; Hernández, Florencio E

2012-07-05

Herein we report on the theoretical-experimental study of the effect of curvature of the π-electron delocalization on the two-photon circular dichroism (TPCD) of a family of optically active biaryl derivatives (S-BINOL, S-VANOL, and S-VAPOL). The comparative analysis of the influence of the different transition moments to their corresponding TPCD rotatory strength reveals an enhanced contribution of the magnetic transition dipole moment on VAPOL. This effect is hereby attributed to the additional twist in the π-electron delocalization on this compound. TPCD measurements were done using the double L-scan technique in the picosecond regime. Theoretical calculations were completed using modern analytical response theory, within a time-dependent density functional theory (TD-DFT) approach, at both, B3LYP and CAM-B3LYP levels, with the aug-cc-pVDZ basis set for S-BINOL and S-VANOL, and 6-31G* for S-VAPOL. Solvent effects were included by means of the polarizable continuum model (PCM) in CH2Cl2.

Investigating the Intercalation Chemistry of Alkali Ions in Fluoride Perovskites

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

Yi, Tanghong; Chen, Wei; Cheng, Lei

Reversible intercalation reactions provide the basis for modern battery electrodes. In spite of the decades of exploration of electrode materials, the potential for materials in the nonoxide chemical space with regards to intercalation chemistry is vast and rather untested. Transition metal fluorides stand out as an obvious target. To this end, we report herein a new family of iron fluoride-based perovskite cathode materials A xK 1–xFeF 3 (A = Li, Na). By starting with KFeF 3, approximately 75% of K+ ions were subsequently replaced by Li + and Na + through electrochemical means. X-ray diffraction and Fe X-ray absorption spectroscopymore » confirmed the existence of intercalation of alkali metal ions in the perovskite structure, which is associated with the Fe 2+/3+ redox couple. A computational study by density functional theory showed agreement with the structural and electrochemical data obtained experimentally, which suggested the possibility of fluoride-based materials as potential intercalation electrodes. Our study increases our understanding of the intercalation chemistry of ternary fluorides, which could inform efforts toward the exploration of new electrode materials.« less

Investigating the Intercalation Chemistry of Alkali Ions in Fluoride Perovskites

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

Yi, Tanghong; Chen, Wei; Cheng, Lei

Reversible intercalation reactions provide the basis for modern battery electrodes. Despite decades of exploration of electrode materials, the potential for materials in the nonoxide chemical space with regards to intercalation chemistry is vast and rather untested. Transition metal fluorides stand out as an obvious target. To this end, we report herein a new family of iron fluoride-based perovskite cathode materials A xK 1–xFeF 3 (A = Li, Na). By starting with KFeF 3, approximately 75% of K + ions were subsequently replaced by Li + and Na + through electrochemical means. X-ray diffraction and Fe X-ray absorption spectroscopy confirmed themore » existence of intercalation of alkali metal ions in the perovskite structure, which is associated with the Fe 2+/3+ redox couple. A computational study by density functional theory showed agreement with the structural and electrochemical data obtained experimentally, which suggested the possibility of fluoride-based materials as potential intercalation electrodes. This study increases our understanding of the intercalation chemistry of ternary fluorides, which could inform efforts toward the exploration of new electrode materials.« less