Measuring Functional Creativity: Non-Expert Raters and the Creative Solution Diagnosis Scale

ERIC Educational Resources Information Center

Cropley, David H.; Kaufman, James C.

2012-01-01

The Creative Solution Diagnosis Scale (CSDS) is a 30-item scale based on a core of four criteria: Relevance & Effectiveness, Novelty, Elegance, and Genesis. The CSDS offers potential for the consensual assessment of functional product creativity. This article describes an empirical study in which non-expert judges rated a series of mousetrap…

Automated Optimization of Potential Parameters

PubMed Central

Michele, Di Pierro; Ron, Elber

2013-01-01

An algorithm and software to refine parameters of empirical energy functions according to condensed phase experimental measurements are discussed. The algorithm is based on sensitivity analysis and local minimization of the differences between experiment and simulation as a function of potential parameters. It is illustrated for a toy problem of alanine dipeptide and is applied to folding of the peptide WAAAH. The helix fraction is highly sensitive to the potential parameters while the slope of the melting curve is not. The sensitivity variations make it difficult to satisfy both observations simultaneously. We conjecture that there is no set of parameters that reproduces experimental melting curves of short peptides that are modeled with the usual functional form of a force field. PMID:24015115

Development of an Empirical Model for Optimization of Machining Parameters to Minimize Power Consumption

NASA Astrophysics Data System (ADS)

Kant Garg, Girish; Garg, Suman; Sangwan, K. S.

2018-04-01

The manufacturing sector consumes huge energy demand and the machine tools used in this sector have very less energy efficiency. Selection of the optimum machining parameters for machine tools is significant for energy saving and for reduction of environmental emission. In this work an empirical model is developed to minimize the power consumption using response surface methodology. The experiments are performed on a lathe machine tool during the turning of AISI 6061 Aluminum with coated tungsten inserts. The relationship between the power consumption and machining parameters is adequately modeled. This model is used for formulation of minimum power consumption criterion as a function of optimal machining parameters using desirability function approach. The influence of machining parameters on the energy consumption has been found using the analysis of variance. The validation of the developed empirical model is proved using the confirmation experiments. The results indicate that the developed model is effective and has potential to be adopted by the industry for minimum power consumption of machine tools.

An Empirical Investigation of the Potential Impact of Item Misfit on Test Scores. Research Report. ETS RR-17-60

ERIC Educational Resources Information Center

Kim, Sooyeon; Robin, Frederic

2017-01-01

In this study, we examined the potential impact of item misfit on the reported scores of an admission test from the subpopulation invariance perspective. The target population of the test consisted of 3 major subgroups with different geographic regions. We used the logistic regression function to estimate item parameters of the operational items…

Effects of climate oscillations on wildland fire potential in the continental United States

Treesearch

Shelby A. Mason; Peter E. Hamlington; Benjamin D. Hamlington; W. Matt Jolly; Chad M. Hoffman

2017-01-01

The effects of climate oscillations on spatial and temporal variations in wildland fire potential in the continental U.S. are examined from 1979 to 2015 using cyclostationary empirical orthogonal functions (CSEOFs). The CSEOF analysis isolates effects associated with the modulated annual cycle and the El Niño–Southern Oscillation (ENSO). The results show that, in early...

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

Ramírez-Morales, A.; Martínez-Orozco, J. C.; Rodríguez-Vargas, I.

The main characteristics of the quantum confined Stark effect (QCSE) are studied theoretically in quantum wells of Gaussian profile. The semi-empirical tight-binding model and the Green function formalism are applied in the numerical calculations. A comparison of the QCSE in quantum wells with different kinds of confining potential is presented.

Linking Developmental Working Memory and Early Academic Skills

ERIC Educational Resources Information Center

Decker, Janice E.

2011-01-01

Brain-based initiatives and school readiness mandates in education have prompted researchers to examine the biological mechanisms associated with learning in the hope that understanding empirical evidence can maximize learning potential. Current research has examined working memory skills in relationship to early learning. The function of working…

Non-empirical exchange-correlation parameterizations based on exact conditions from correlated orbital theory.

PubMed

Haiduke, Roberto Luiz A; Bartlett, Rodney J

2018-05-14

Some of the exact conditions provided by the correlated orbital theory are employed to propose new non-empirical parameterizations for exchange-correlation functionals from Density Functional Theory (DFT). This reparameterization process is based on range-separated functionals with 100% exact exchange for long-range interelectronic interactions. The functionals developed here, CAM-QTP-02 and LC-QTP, show mitigated self-interaction error, correctly predict vertical ionization potentials as the negative of eigenvalues for occupied orbitals, and provide nice excitation energies, even for challenging charge-transfer excited states. Moreover, some improvements are observed for reaction barrier heights with respect to the other functionals belonging to the quantum theory project (QTP) family. Finally, the most important achievement of these new functionals is an excellent description of vertical electron affinities (EAs) of atoms and molecules as the negative of appropriate virtual orbital eigenvalues. In this case, the mean absolute deviations for EAs in molecules are smaller than 0.10 eV, showing that physical interpretation can indeed be ascribed to some unoccupied orbitals from DFT.

Non-empirical exchange-correlation parameterizations based on exact conditions from correlated orbital theory

NASA Astrophysics Data System (ADS)

Haiduke, Roberto Luiz A.; Bartlett, Rodney J.

2018-05-01

Some of the exact conditions provided by the correlated orbital theory are employed to propose new non-empirical parameterizations for exchange-correlation functionals from Density Functional Theory (DFT). This reparameterization process is based on range-separated functionals with 100% exact exchange for long-range interelectronic interactions. The functionals developed here, CAM-QTP-02 and LC-QTP, show mitigated self-interaction error, correctly predict vertical ionization potentials as the negative of eigenvalues for occupied orbitals, and provide nice excitation energies, even for challenging charge-transfer excited states. Moreover, some improvements are observed for reaction barrier heights with respect to the other functionals belonging to the quantum theory project (QTP) family. Finally, the most important achievement of these new functionals is an excellent description of vertical electron affinities (EAs) of atoms and molecules as the negative of appropriate virtual orbital eigenvalues. In this case, the mean absolute deviations for EAs in molecules are smaller than 0.10 eV, showing that physical interpretation can indeed be ascribed to some unoccupied orbitals from DFT.

Scalar and Vector Spherical Harmonics for Assimilation of Global Datasets in the Ionosphere and Thermosphere

NASA Astrophysics Data System (ADS)

Miladinovich, D.; Datta-Barua, S.; Bust, G. S.; Ramirez, U.

2017-12-01

Understanding physical processes during storm time in the ionosphere-thermosphere (IT) system is limited, in part, due to the inability to obtain accurate estimates of IT states on a global scale. One reason for this inability is the sparsity of spatially distributed high quality data sets. Data assimilation is showing promise toward enabling global estimates by blending high quality observational data sets with established climate models. We are continuing development of an algorithm called Estimating Model Parameters for Ionospheric Reverse Engineering (EMPIRE) to enable assimilation of global datasets for storm time estimates of IT drivers. EMPIRE is a data assimilation algorithm that uses a Kalman filtering routine to ingest model and observational data. The EMPIRE algorithm is based on spherical harmonics which provide a spherically symmetric, smooth, continuous, and orthonormal set of basis functions suitable for a spherical domain such as Earth's IT region (200-600 km altitude). Once the basis function coefficients are determined, the newly fitted function represents the disagreement between observational measurements and models. We apply spherical harmonics to study the March 17, 2015 storm. Data sources include Fabry-Perot interferometer neutral wind measurements and global Ionospheric Data Assimilation 4 Dimensional (IDA4D) assimilated total electron content (TEC). Models include Weimer 2000 electric potential, International Geomagnetic Reference Field (IGRF) magnetic field, and Horizontal Wind Model 2014 (HWM14) neutral winds. We present the EMPIRE assimilation results of Earth's electric potential and thermospheric winds. We also compare EMPIRE storm time E cross B ion drift estimates to measured drifts produced from the Super Dual Auroral Radar Network (SuperDARN) and Active Magnetosphere and Planetary Electrodynamics Response Experiment (AMPERE) measurement datasets. The analysis from these results will enable the generation of globally assimilated storm time IT state estimates for future studies. In particular, the ability to provide data assimilated estimation of the drivers of the IT system from high to low latitudes is a critical step toward forecasting the influence of geomagnetic storms on the near Earth space environment.

The Trickiness of IT Enhanced Competence Management

ERIC Educational Resources Information Center

McHenry, Joyce E. H.; Stronen, Fred H.

2008-01-01

Purpose: The purpose of this paper is to develop a critical understanding of IT enhanced competence management and its promise to bridge operational and strategic functions with the aim of revealing potential hidden challenges. Design/methodology/approach: Empirical data were gathered through interviews and observations during a longitudinal field…

Computational design of surfaces, nanostructures and optoelectronic materials

NASA Astrophysics Data System (ADS)

Choudhary, Kamal

Properties of engineering materials are generally influenced by defects such as point defects (vacancies, interstitials, substitutional defects), line defects (dislocations), planar defects (grain boundaries, free surfaces/nanostructures, interfaces, stacking faults) and volume defects (voids). Classical physics based molecular dynamics and quantum physics based density functional theory can be useful in designing materials with controlled defect properties. In this thesis, empirical potential based molecular dynamics was used to study the surface modification of polymers due to energetic polyatomic ion, thermodynamics and mechanics of metal-ceramic interfaces and nanostructures, while density functional theory was used to screen substituents in optoelectronic materials. Firstly, polyatomic ion-beams were deposited on polymer surfaces and the resulting chemical modifications of the surface were examined. In particular, S, SC and SH were deposited on amorphous polystyrene (PS), and C2H, CH3, and C3H5 were deposited on amorphous poly (methyl methacrylate) (PMMA) using molecular dynamics simulations with classical reactive empirical many-body (REBO) potentials. The objective of this work was to elucidate the mechanisms by which the polymer surface modification took place. The results of the work could be used in tailoring the incident energy and/or constituents of ion beam for obtaining a particular chemistry inside the polymer surface. Secondly, a new Al-O-N empirical potential was developed within the charge optimized many body (COMB) formalism. This potential was then used to examine the thermodynamic stability of interfaces and mechanical properties of nanostructures composed of aluminum, its oxide and its nitride. The potentials were tested for these materials based on surface energies, defect energies, bulk phase stability, the mechanical properties of the most stable bulk phase, its phonon properties as well as with a genetic algorithm based evolution theory of the materials to ensure that no spurious phases had a lower cohesive energy. Thirdly, lanthanide doped and co-doped Y3Al5O 12 were examined using density functional theory (DFT) with semi-local and local functional. Theoretical results were compared and validated with experimental data and new co-doped materials with high efficiency were predicted. Finally, Transition element doped CH3NH3PbI3 were studied with DFT for validation of the model with experimental data and replacement materials for toxic Pb were predicted.

Heuristic lipophilicity potential for computer-aided rational drug design.

PubMed

Du, Q; Arteca, G A; Mezey, P G

1997-09-01

In this contribution we suggest a heuristic molecular lipophilicity potential (HMLP), which is a structure-based technique requiring no empirical indices of atomic lipophilicity. The input data used in this approach are molecular geometries and molecular surfaces. The HMLP is a modified electrostatic potential, combined with the averaged influences from the molecular environment. Quantum mechanics is used to calculate the electron density function rho(r) and the electrostatic potential V(r), and from this information a lipophilicity potential L(r) is generated. The HMLP is a unified lipophilicity and hydrophilicity potential. The interactions of dipole and multipole moments, hydrogen bonds, and charged atoms in a molecule are included in the hydrophilic interactions in this model. The HMLP is used to study hydrogen bonds and water-octanol partition coefficients in several examples. The calculated results show that the HMLP gives qualitatively and quantitatively correct, as well as chemically reasonable, results in cases where comparisons are available. These comparisons indicate that the HMLP has advantages over the empirical lipophilicity potential in many aspects. The HMLP is a three-dimensional and easily visualizable representation of molecular lipophilicity, suggested as a potential tool in computer-aided three-dimensional drug design.

An Empirical Analysis of the Effects of a Possible Sinus Infection and Weighted Vest on Functional Analysis Outcomes of Self-Injury Exhibited by a Child with Autism

ERIC Educational Resources Information Center

Carter, Stacy L.

2005-01-01

Analogue functional analysis methodology was used to assess potential maintaining contingencies of episodic self-injurious behavior (SIB) of a 4-year-old child diagnosed with autism. Analogue conditions were presented within a multielement design when the child did, and did not exhibit signs of a possible sinus infection, and when the participant,…

Predicting protein complex geometries with a neural network.

PubMed

Chae, Myong-Ho; Krull, Florian; Lorenzen, Stephan; Knapp, Ernst-Walter

2010-03-01

A major challenge of the protein docking problem is to define scoring functions that can distinguish near-native protein complex geometries from a large number of non-native geometries (decoys) generated with noncomplexed protein structures (unbound docking). In this study, we have constructed a neural network that employs the information from atom-pair distance distributions of a large number of decoys to predict protein complex geometries. We found that docking prediction can be significantly improved using two different types of polar hydrogen atoms. To train the neural network, 2000 near-native decoys of even distance distribution were used for each of the 185 considered protein complexes. The neural network normalizes the information from different protein complexes using an additional protein complex identity input neuron for each complex. The parameters of the neural network were determined such that they mimic a scoring funnel in the neighborhood of the native complex structure. The neural network approach avoids the reference state problem, which occurs in deriving knowledge-based energy functions for scoring. We show that a distance-dependent atom pair potential performs much better than a simple atom-pair contact potential. We have compared the performance of our scoring function with other empirical and knowledge-based scoring functions such as ZDOCK 3.0, ZRANK, ITScore-PP, EMPIRE, and RosettaDock. In spite of the simplicity of the method and its functional form, our neural network-based scoring function achieves a reasonable performance in rigid-body unbound docking of proteins. Proteins 2010. (c) 2009 Wiley-Liss, Inc.

Peierls potential of screw dislocations in bcc transition metals: Predictions from density functional theory

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

Weinberger, Christopher R.; Tucker, Garritt J.; Foiles, Stephen M.

2013-02-01

It is well known that screw dislocation motion dominates the plastic deformation in body-centered-cubic metals at low temperatures. The nature of the nonplanar structure of screw dislocations gives rise to high lattice friction, which results in strong temperature and strain rate dependence of plastic flow. Thus the nature of the Peierls potential, which is responsible for the high lattice resistance, is an important physical property of the material. However, current empirical potentials give a complicated picture of the Peierls potential. Here, we investigate the nature of the Peierls potential using density functional theory in the bcc transition metals. The resultsmore » show that the shape of the Peierls potential is sinusoidal for every material investigated. Furthermore, we show that the magnitude of the potential scales strongly with the energy per unit length of the screw dislocation in the material.« less

Short-term memory of TiO2-based electrochemical capacitors: empirical analysis with adoption of a sliding threshold

NASA Astrophysics Data System (ADS)

Lim, Hyungkwang; Kim, Inho; Kim, Jin-Sang; Hwang, Cheol Seong; Jeong, Doo Seok

2013-09-01

Chemical synapses are important components of the large-scaled neural network in the hippocampus of the mammalian brain, and a change in their weight is thought to be in charge of learning and memory. Thus, the realization of artificial chemical synapses is of crucial importance in achieving artificial neural networks emulating the brain’s functionalities to some extent. This kind of research is often referred to as neuromorphic engineering. In this study, we report short-term memory behaviours of electrochemical capacitors (ECs) utilizing TiO2 mixed ionic-electronic conductor and various reactive electrode materials e.g. Ti, Ni, and Cr. By experiments, it turned out that the potentiation behaviours did not represent unlimited growth of synaptic weight. Instead, the behaviours exhibited limited synaptic weight growth that can be understood by means of an empirical equation similar to the Bienenstock-Cooper-Munro rule, employing a sliding threshold. The observed potentiation behaviours were analysed using the empirical equation and the differences between the different ECs were parameterized.

Psychological Stress and the Human Immune System: A Meta-Analytic Study of 30 Years of Inquiry

ERIC Educational Resources Information Center

Segerstrom, Suzanne C.; Miller, Gregory E.

2004-01-01

The present report meta-analyzes more than 300 empirical articles describing a relationship between psychological stress and parameters of the immune system in human participants. Acute stressors (lasting minutes) were associated with potentially adaptive upregulation of some parameters of natural immunity and downregulation of some functions of…

Tracking Real-Time Neural Activation of Conceptual Knowledge Using Single-Trial Event-Related Potentials

ERIC Educational Resources Information Center

Amsel, Ben D.

2011-01-01

Empirically derived semantic feature norms categorized into different types of knowledge (e.g., visual, functional, auditory) can be summed to create number-of-feature counts per knowledge type. Initial evidence suggests several such knowledge types may be recruited during language comprehension. The present study provides a more detailed…

Empirical Green's functions from small earthquakes: A waveform study of locally recorded aftershocks of the 1971 San Fernando earthquake

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

Hutchings, L.; Wu, F.

1990-02-10

Seismograms from 52 aftershocks of the 1971 San Fernando earthquake recorded at 25 stations distributed across the San Fernando Valley are examined to identify empirical Green's functions, and characterize the dependence of their waveforms on moment, focal mechanism, source and recording site spatial variations, recording site geology, and recorded frequency band. Recording distances ranged from 3.0 to 33.0 km, hypocentral separations ranged from 0.22 to 28.4 km, and recording site separations ranged from 0.185 to 24.2 km. The recording site geologies are diorite gneiss, marine and nonmarine sediments, and alluvium of varying thicknesses. Waveforms of events with moment below aboutmore » 1.5 {times} 10{sup 21} dyn cm are independent of the source-time function and are termed empirical Green's functions. Waveforms recorded at a particular station from events located within 1.0 to 3.0 km of each other, depending upon site geology, with very similar focal mechanism solutions are nearly identical for frequencies up to 10 Hz. There is no correlation to waveforms between recording sites at least 1.2 km apart, and waveforms are clearly distinctive for two sites 0.185 km apart. The geologic conditions of the recording site dominate the character of empirical Green's functions. Even for source separations of up to 20.0 km, the empirical Green's functions at a particular site are consistent in frequency content, amplification, and energy distribution. Therefore, it is shown that empirical Green's functions can be used to obtain site response functions. The observations of empirical Green's functions are used as a basis for developing the theory for using empirical Green's functions in deconvolution for source pulses and synthesis of seismograms of larger earthquakes.« less

Lattice distortion in hcp rare gas solids

NASA Astrophysics Data System (ADS)

Grechnev, A.; Tretyak, S. M.; Freiman, Yu. A.

2010-04-01

The lattice distortion parameter δ ≡c/a-√8/3 has been calculated as a function of molar volume for the hcp phases of He, Ar, Kr, and Xe. Results from both semi-empirical potentials and density functional theory are presented. Our study shows that δ is negative for helium in the entire pressure range. For Ar, Kr, and Xe δ changes sign from negative to positive as the pressure increases, growing rapidly in magnitude at higher pressures.

All-Atom Four-Body Knowledge-Based Statistical Potentials to Distinguish Native Protein Structures from Nonnative Folds

PubMed Central

2017-01-01

Recent advances in understanding protein folding have benefitted from coarse-grained representations of protein structures. Empirical energy functions derived from these techniques occasionally succeed in distinguishing native structures from their corresponding ensembles of nonnative folds or decoys which display varying degrees of structural dissimilarity to the native proteins. Here we utilized atomic coordinates of single protein chains, comprising a large diverse training set, to develop and evaluate twelve all-atom four-body statistical potentials obtained by exploring alternative values for a pair of inherent parameters. Delaunay tessellation was performed on the atomic coordinates of each protein to objectively identify all quadruplets of interacting atoms, and atomic potentials were generated via statistical analysis of the data and implementation of the inverted Boltzmann principle. Our potentials were evaluated using benchmarking datasets from Decoys-‘R'-Us, and comparisons were made with twelve other physics- and knowledge-based potentials. Ranking 3rd, our best potential tied CHARMM19 and surpassed AMBER force field potentials. We illustrate how a generalized version of our potential can be used to empirically calculate binding energies for target-ligand complexes, using HIV-1 protease-inhibitor complexes for a practical application. The combined results suggest an accurate and efficient atomic four-body statistical potential for protein structure prediction and assessment. PMID:29119109

Inferring multi-scale neural mechanisms with brain network modelling

PubMed Central

Schirner, Michael; McIntosh, Anthony Randal; Jirsa, Viktor; Deco, Gustavo

2018-01-01

The neurophysiological processes underlying non-invasive brain activity measurements are incompletely understood. Here, we developed a connectome-based brain network model that integrates individual structural and functional data with neural population dynamics to support multi-scale neurophysiological inference. Simulated populations were linked by structural connectivity and, as a novelty, driven by electroencephalography (EEG) source activity. Simulations not only predicted subjects' individual resting-state functional magnetic resonance imaging (fMRI) time series and spatial network topologies over 20 minutes of activity, but more importantly, they also revealed precise neurophysiological mechanisms that underlie and link six empirical observations from different scales and modalities: (1) resting-state fMRI oscillations, (2) functional connectivity networks, (3) excitation-inhibition balance, (4, 5) inverse relationships between α-rhythms, spike-firing and fMRI on short and long time scales, and (6) fMRI power-law scaling. These findings underscore the potential of this new modelling framework for general inference and integration of neurophysiological knowledge to complement empirical studies. PMID:29308767

Molecular modeling and dynamics simulations of PNP from Streptococcus agalactiae.

PubMed

Caceres, Rafael Andrade; Saraiva Timmers, Luis Fernando; Dias, Raquel; Basso, Luiz Augusto; Santos, Diogenes Santiago; de Azevedo, Walter Filgueira

2008-05-01

This work describes for the first time a structural model of purine nucleoside phosphorylase from Streptococcus agalactiae (SaPNP). PNP catalyzes the cleavage of N-ribosidic bonds of the purine ribonucleosides and 2-deoxyribonucleosides in the presence of inorganic orthophosphate as a second substrate. This enzyme is a potential target for the development of antibacterial drugs. We modeled the complexes of SaPNP with 15 different ligands in order to determine the structural basis for the specificity of these ligands against SaPNP. The application of a novel empirical scoring function to estimate the affinity of a ligand for a protein was able to identify the ligands with high affinity for PNPs. The analysis of molecular dynamics trajectory for SaPNP indicates that the functionally important motifs have a very stable structure. This new structural model together with a novel empirical scoring function opens the possibility to explorer larger library of compounds in order to identify the new inhibitors for PNPs in virtual screening projects.

Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface

NASA Astrophysics Data System (ADS)

Choudhary, Kamal; Congo, Faical Yannick P.; Liang, Tao; Becker, Chandler; Hennig, Richard G.; Tavazza, Francesca

2017-01-01

Classical empirical potentials/force-fields (FF) provide atomistic insights into material phenomena through molecular dynamics and Monte Carlo simulations. Despite their wide applicability, a systematic evaluation of materials properties using such potentials and, especially, an easy-to-use user-interface for their comparison is still lacking. To address this deficiency, we computed energetics and elastic properties of variety of materials such as metals and ceramics using a wide range of empirical potentials and compared them to density functional theory (DFT) as well as to experimental data, where available. The database currently consists of 3248 entries including energetics and elastic property calculations, and it is still increasing. We also include computational tools for convex-hull plots for DFT and FF calculations. The data covers 1471 materials and 116 force-fields. In addition, both the complete database and the software coding used in the process have been released for public use online (presently at http://www.ctcms.nist.gov/˜knc6/periodic.html) in a user-friendly way designed to enable further material design and discovery.

Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface

PubMed Central

Choudhary, Kamal; Congo, Faical Yannick P.; Liang, Tao; Becker, Chandler; Hennig, Richard G.; Tavazza, Francesca

2017-01-01

Classical empirical potentials/force-fields (FF) provide atomistic insights into material phenomena through molecular dynamics and Monte Carlo simulations. Despite their wide applicability, a systematic evaluation of materials properties using such potentials and, especially, an easy-to-use user-interface for their comparison is still lacking. To address this deficiency, we computed energetics and elastic properties of variety of materials such as metals and ceramics using a wide range of empirical potentials and compared them to density functional theory (DFT) as well as to experimental data, where available. The database currently consists of 3248 entries including energetics and elastic property calculations, and it is still increasing. We also include computational tools for convex-hull plots for DFT and FF calculations. The data covers 1471 materials and 116 force-fields. In addition, both the complete database and the software coding used in the process have been released for public use online (presently at http://www.ctcms.nist.gov/∼knc6/periodic.html) in a user-friendly way designed to enable further material design and discovery. PMID:28140407

Dual Standards of School Performance and Funding? Empirical Searches of School Funding Adequacy in Kentucky and Maine

ERIC Educational Resources Information Center

Lee, Jaekyung

2010-01-01

This study examines potential consequences of the discrepancies between national and state performance standards for school funding in Kentucky and Maine. Applying the successful schools observation method and cost function analysis method to integrated data-sets that match schools' eight-grade mathematics test performance measures to district…

Design and experimentation of an empirical multistructure framework for accurate, sharp and reliable hydrological ensembles

NASA Astrophysics Data System (ADS)

Seiller, G.; Anctil, F.; Roy, R.

2017-09-01

This paper outlines the design and experimentation of an Empirical Multistructure Framework (EMF) for lumped conceptual hydrological modeling. This concept is inspired from modular frameworks, empirical model development, and multimodel applications, and encompasses the overproduce and select paradigm. The EMF concept aims to reduce subjectivity in conceptual hydrological modeling practice and includes model selection in the optimisation steps, reducing initial assumptions on the prior perception of the dominant rainfall-runoff transformation processes. EMF generates thousands of new modeling options from, for now, twelve parent models that share their functional components and parameters. Optimisation resorts to ensemble calibration, ranking and selection of individual child time series based on optimal bias and reliability trade-offs, as well as accuracy and sharpness improvement of the ensemble. Results on 37 snow-dominated Canadian catchments and 20 climatically-diversified American catchments reveal the excellent potential of the EMF in generating new individual model alternatives, with high respective performance values, that may be pooled efficiently into ensembles of seven to sixty constitutive members, with low bias and high accuracy, sharpness, and reliability. A group of 1446 new models is highlighted to offer good potential on other catchments or applications, based on their individual and collective interests. An analysis of the preferred functional components reveals the importance of the production and total flow elements. Overall, results from this research confirm the added value of ensemble and flexible approaches for hydrological applications, especially in uncertain contexts, and open up new modeling possibilities.

Music and Memory in Alzheimer's Disease and The Potential Underlying Mechanisms.

PubMed

Peck, Katlyn J; Girard, Todd A; Russo, Frank A; Fiocco, Alexandra J

2016-01-01

With population aging and a projected exponential expansion of persons diagnosed with Alzheimer's disease (AD), the development of treatment and prevention programs has become a fervent area of research and discovery. A growing body of evidence suggests that music exposure can enhance memory and emotional function in persons with AD. However, there is a paucity of research that aims to identify specific underlying neural mechanisms associated with music's beneficial effects in this particular population. As such, this paper reviews existing anecdotal and empirical evidence related to the enhancing effects of music exposure on cognitive function and further provides a discussion on the potential underlying mechanisms that may explain music's beneficial effect. Specifically, this paper will outline the potential role of the dopaminergic system, the autonomic nervous system, and the default network in explaining how music may enhance memory function in persons with AD.

Uncertainty plus prior equals rational bias: an intuitive Bayesian probability weighting function.

PubMed

Fennell, John; Baddeley, Roland

2012-10-01

Empirical research has shown that when making choices based on probabilistic options, people behave as if they overestimate small probabilities, underestimate large probabilities, and treat positive and negative outcomes differently. These distortions have been modeled using a nonlinear probability weighting function, which is found in several nonexpected utility theories, including rank-dependent models and prospect theory; here, we propose a Bayesian approach to the probability weighting function and, with it, a psychological rationale. In the real world, uncertainty is ubiquitous and, accordingly, the optimal strategy is to combine probability statements with prior information using Bayes' rule. First, we show that any reasonable prior on probabilities leads to 2 of the observed effects; overweighting of low probabilities and underweighting of high probabilities. We then investigate 2 plausible kinds of priors: informative priors based on previous experience and uninformative priors of ignorance. Individually, these priors potentially lead to large problems of bias and inefficiency, respectively; however, when combined using Bayesian model comparison methods, both forms of prior can be applied adaptively, gaining the efficiency of empirical priors and the robustness of ignorance priors. We illustrate this for the simple case of generic good and bad options, using Internet blogs to estimate the relevant priors of inference. Given this combined ignorant/informative prior, the Bayesian probability weighting function is not only robust and efficient but also matches all of the major characteristics of the distortions found in empirical research. PsycINFO Database Record (c) 2012 APA, all rights reserved.

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

Motevaselian, M. H.; Mashayak, S. Y.; Aluru, N. R., E-mail: aluru@illinois.edu

Empirical potential-based quasi-continuum theory (EQT) provides a route to incorporate atomistic detail into continuum framework such as the Nernst-Planck equation. EQT can also be used to construct a grand potential functional for classical density functional theory (cDFT). The combination of EQT and cDFT provides a simple and fast approach to predict the inhomogeneous density, potential profiles, and thermodynamic properties of confined fluids. We extend the EQT-cDFT approach to confined fluid mixtures and demonstrate it by simulating a mixture of methane and hydrogen inside slit-like channels of graphene. We show that the EQT-cDFT predictions for the structure of the confined fluidmore » mixture compare well with the molecular dynamics simulation results. In addition, our results show that graphene slit nanopores exhibit a selective adsorption of methane over hydrogen.« less

Automatic annotation of protein motif function with Gene Ontology terms.

PubMed

Lu, Xinghua; Zhai, Chengxiang; Gopalakrishnan, Vanathi; Buchanan, Bruce G

2004-09-02

Conserved protein sequence motifs are short stretches of amino acid sequence patterns that potentially encode the function of proteins. Several sequence pattern searching algorithms and programs exist foridentifying candidate protein motifs at the whole genome level. However, a much needed and important task is to determine the functions of the newly identified protein motifs. The Gene Ontology (GO) project is an endeavor to annotate the function of genes or protein sequences with terms from a dynamic, controlled vocabulary and these annotations serve well as a knowledge base. This paper presents methods to mine the GO knowledge base and use the association between the GO terms assigned to a sequence and the motifs matched by the same sequence as evidence for predicting the functions of novel protein motifs automatically. The task of assigning GO terms to protein motifs is viewed as both a binary classification and information retrieval problem, where PROSITE motifs are used as samples for mode training and functional prediction. The mutual information of a motif and aGO term association is found to be a very useful feature. We take advantage of the known motifs to train a logistic regression classifier, which allows us to combine mutual information with other frequency-based features and obtain a probability of correct association. The trained logistic regression model has intuitively meaningful and logically plausible parameter values, and performs very well empirically according to our evaluation criteria. In this research, different methods for automatic annotation of protein motifs have been investigated. Empirical result demonstrated that the methods have a great potential for detecting and augmenting information about the functions of newly discovered candidate protein motifs.

EXECUTIVE LEADERSHIP AND DEVELOPMENT (IN INDUSTRIAL PSYCHOLOGY BY B. VONHALLER GILMER AND OTHERS. NEW YORK, MCGRAW-HILL, 1966/ 228-253).

ERIC Educational Resources Information Center

HILTON, THOMAS L.

THIS CHAPTER FROM A LARGER WORK ON INDUSTRIAL PSYCHOLOGY DISCUSSES LEADERSHIP STEREOTYPES AND CONCEPTIONS, EMPIRICAL EVIDENCE OF ACTUAL LEADERSHIP FUNCTIONS, THE SELECTION OF POTENTIAL EXECUTIVES, AND METHODS OF EXECUTIVE DEVELOPMENT. THE MAJOR PROBLEM OF LEADERSHIP IS TO CREATE SITUATIONS IN WHICH FOLLOWERS WILLINGLY ACCEPT THE LEADER AS THEIR…

Temporal carbon dynamics of forests in Washington, US: implications for ecological theory and carbon management

Treesearch

Crystal L. Raymond; Donald McKenzie

2014-01-01

We quantified carbon (C) dynamics of forests in Washington, US using theoretical models of C dynamics as a function of forest age. We fit empirical models to chronosequences of forest inventory data at two scales: a coarse-scale ecosystem classification (ecosections) and forest types (potential vegetation) within ecosections. We hypothesized that analysis at the finer...

Flood loss modelling with FLF-IT: a new flood loss function for Italian residential structures

NASA Astrophysics Data System (ADS)

Hasanzadeh Nafari, Roozbeh; Amadio, Mattia; Ngo, Tuan; Mysiak, Jaroslav

2017-07-01

The damage triggered by different flood events costs the Italian economy millions of euros each year. This cost is likely to increase in the future due to climate variability and economic development. In order to avoid or reduce such significant financial losses, risk management requires tools which can provide a reliable estimate of potential flood impacts across the country. Flood loss functions are an internationally accepted method for estimating physical flood damage in urban areas. In this study, we derived a new flood loss function for Italian residential structures (FLF-IT), on the basis of empirical damage data collected from a recent flood event in the region of Emilia-Romagna. The function was developed based on a new Australian approach (FLFA), which represents the confidence limits that exist around the parameterized functional depth-damage relationship. After model calibration, the performance of the model was validated for the prediction of loss ratios and absolute damage values. It was also contrasted with an uncalibrated relative model with frequent usage in Europe. In this regard, a three-fold cross-validation procedure was carried out over the empirical sample to measure the range of uncertainty from the actual damage data. The predictive capability has also been studied for some sub-classes of water depth. The validation procedure shows that the newly derived function performs well (no bias and only 10 % mean absolute error), especially when the water depth is high. Results of these validation tests illustrate the importance of model calibration. The advantages of the FLF-IT model over other Italian models include calibration with empirical data, consideration of the epistemic uncertainty of data, and the ability to change parameters based on building practices across Italy.

Nonempirical range-separated hybrid functionals for solids and molecules

DOE PAGES

Skone, Jonathan H.; Govoni, Marco; Galli, Giulia

2016-06-03

Dielectric-dependent hybrid (DDH) functionals were recently shown to yield accurate energy gaps and dielectric constants for a wide variety of solids, at a computational cost considerably less than that of GW calculations. The fraction of exact exchange included in the definition of DDH functionals depends (self-consistently) on the dielectric constant of the material. Here we introduce a range-separated (RS) version of DDH functionals where short and long-range components are matched using system dependent, non-empirical parameters. We show that RS DDHs yield accurate electronic properties of inorganic and organic solids, including energy gaps and absolute ionization potentials. Moreover, we show thatmore » these functionals may be generalized to finite systems.« less

Modeling relations in nature and eco-informatics: a practical application of rosennean complexity.

PubMed

Kineman, John J

2007-10-01

The purpose of eco-informatics is to communicate critical information about organisms and ecosystems. To accomplish this, it must reflect the complexity of natural systems. Present information systems are designed around mechanistic concepts that do not capture complexity. Robert Rosen's relational theory offers a way of representing complexity in terms of information entailments that are part of an ontologically implicit 'modeling relation'. This relation has corresponding epistemological components that can be captured empirically, the components being structure (associated with model encoding) and function (associated with model decoding). Relational complexity, thus, provides a long-awaited theoretical underpinning for these concepts that ecology has found indispensable. Structural information pertains to the material organization of a system, which can be represented by data. Functional information specifies potential change, which can be inferred from experiment and represented as models or descriptions of state transformations. Contextual dependency (of structure or function) implies meaning. Biological functions imply internalized or system-dependent laws. Complexity can be represented epistemologically by relating structure and function in two different ways. One expresses the phenomenal relation that exists in any present or past instance, and the other draws the ontology of a system into the empirical world in terms of multiple potentials subject to natural forms of selection and optimality. These act as system attractors. Implementing these components and their theoretical relations in an informatics system will provide more-complete ecological informatics than is possible from a strictly mechanistic point of view. This approach will enable many new possibilities for supporting science and decision making.

Lithium-manganese dioxide cells for implantable defibrillator devices-Discharge voltage models

NASA Astrophysics Data System (ADS)

Root, Michael J.

The discharge potential behavior of lithium-manganese dioxide cells designed for implantable cardiac defibrillators was characterized as a function of extent of cell depletion for tests designed to discharge the cells for times between 1 and 7 years. The discharge potential curves may be separated into two segments from 0 ≤ x ≤ ∼0.51 and ∼0.51 ≤ x ≤ 1.00, where x is the dimensionless extent of discharge referenced to the rated cell capacity. The discharge potentials conform to Tafel kinetics in each segment. This behavior allows the discharge potential curves to be predicted for an arbitrary discharge load and long term discharge performance may be predicted from short term test results. The discharge potentials may subsequently be modeled by fitting the discharge curves to empirical functions like polynomials and Padé approximants. A function based on the Nernst equation that includes a term accounting for nonideal interactions between lithium ions and the cathode host material, such as the Redlich-Kister relationship, also may be used to predict discharge behavior.

Dynamic aspects of soil water availability for isohydric plants: Focus on root hydraulic resistances

NASA Astrophysics Data System (ADS)

Couvreur, V.; Vanderborght, J.; Draye, X.; Javaux, M.

2014-11-01

Soil water availability for plant transpiration is a key concept in agronomy. The objective of this study is to revisit this concept and discuss how it may be affected by processes locally influencing root hydraulic properties. A physical limitation to soil water availability in terms of maximal flow rate available to plant leaves (Qavail) is defined. It is expressed for isohydric plants, in terms of plant-centered variables and properties (the equivalent soil water potential sensed by the plant, ψs eq; the root system equivalent conductance, Krs; and a threshold leaf water potential, ψleaf lim). The resulting limitation to plant transpiration is compared to commonly used empirical stress functions. Similarities suggest that the slope of empirical functions might correspond to the ratio of Krs to the plant potential transpiration rate. The sensitivity of Qavail to local changes of root hydraulic conductances in response to soil matric potential is investigated using model simulations. A decrease of radial conductances when the soil dries induces earlier water stress, but allows maintaining higher night plant water potentials and higher Qavail during the last week of a simulated 1 month drought. In opposition, an increase of radial conductances during soil drying provokes an increase of hydraulic redistribution and Qavail at short term. This study offers a first insight on the effect of dynamic local root hydraulic properties on soil water availability. By better understanding complex interactions between hydraulic processes involved in soil-plant hydrodynamics, better prospects on how root hydraulic traits mitigate plant water stress might be achieved.

Neurobiological correlates of social functioning in autism.

PubMed

Neuhaus, Emily; Beauchaine, Theodore P; Bernier, Raphael

2010-08-01

Although autism is defined by deficits in three areas of functioning (social, communicative, and behavioral), impairments in social interest and restricted behavioral repertoires are central to the disorder. As a result, a detailed understanding of the neurobiological systems subserving social behavior may have implications for prevention, early identification, and intervention for affected families. In this paper, we review a number of potential neurobiological mechanisms--across several levels of analysis--that subserve normative social functioning. These include neural networks, neurotransmitters, and hormone systems. After describing the typical functioning of each system, we review available empirical findings specific to autism. Among the most promising potential mechanisms of social behavioral deficits in autism are those involving neural networks including the amygdala, the mesocorticolimbic dopamine system, and the oxytocin system. Particularly compelling are explanatory models that integrate mechanisms across biological systems, such as those linking dopamine and oxytocin with brain regions critical to reward processing. Copyright 2010 Elsevier Ltd. All rights reserved.

An empirical Bayes approach for the Poisson life distribution.

NASA Technical Reports Server (NTRS)

Canavos, G. C.

1973-01-01

A smooth empirical Bayes estimator is derived for the intensity parameter (hazard rate) in the Poisson distribution as used in life testing. The reliability function is also estimated either by using the empirical Bayes estimate of the parameter, or by obtaining the expectation of the reliability function. The behavior of the empirical Bayes procedure is studied through Monte Carlo simulation in which estimates of mean-squared errors of the empirical Bayes estimators are compared with those of conventional estimators such as minimum variance unbiased or maximum likelihood. Results indicate a significant reduction in mean-squared error of the empirical Bayes estimators over the conventional variety.

Use of a latency-based demand assessment to identify potential demands for functional analyses.

PubMed

Call, Nathan A; Miller, Sarah J; Mintz, Joslyn Cynkus; Mevers, Joanna Lomas; Scheithauer, Mindy C; Eshelman, Julie E; Beavers, Gracie A

2016-12-01

Unlike potential tangible positive reinforcers, which are typically identified for inclusion in functional analyses empirically using preference assessments, demands are most often selected arbitrarily or based on caregiver report. The present study evaluated the use of a demand assessment with 12 participants who exhibited escape-maintained problem behavior. Participants were exposed to 10 demands, with aversiveness measured by average latency to the first instance of problem behavior. In subsequent functional analyses, results of a demand condition that included the demand with the shortest latency to problem behavior resulted in identification of an escape function for 11 of the participants. In contrast, a demand condition that included the demand with the longest latency resulted in identification of an escape function for only 5 participants. The implication of these findings is that for the remaining 7 participants, selection of the demand for the functional analysis without using the results of the demand assessment could have produced a false-negative finding. © 2016 Society for the Experimental Analysis of Behavior.

Optical-model potential for electron and positron elastic scattering by atoms

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

Salvat, Francesc

2003-07-01

An optical-model potential for systematic calculations of elastic scattering of electrons and positrons by atoms and positive ions is proposed. The electrostatic interaction is determined from the Dirac-Hartree-Fock self-consistent atomic electron density. In the case of electron projectiles, the exchange interaction is described by means of the local-approximation of Furness and McCarthy. The correlation-polarization potential is obtained by combining the correlation potential derived from the local density approximation with a long-range polarization interaction, which is represented by means of a Buckingham potential with an empirical energy-dependent cutoff parameter. The absorption potential is obtained from the local-density approximation, using the Born-Ochkurmore » approximation and the Lindhard dielectric function to describe the binary collisions with a free-electron gas. The strength of the absorption potential is adjusted by means of an empirical parameter, which has been determined by fitting available absolute elastic differential cross-section data for noble gases and mercury. The Dirac partial-wave analysis with this optical-model potential provides a realistic description of elastic scattering of electrons and positrons with energies in the range from {approx}100 eV up to {approx}5 keV. At higher energies, correlation-polarization and absorption corrections are small and the usual static-exchange approximation is sufficiently accurate for most practical purposes.« less

Analytical approximation of the InGaZnO thin-film transistors surface potential

NASA Astrophysics Data System (ADS)

Colalongo, Luigi

2016-10-01

Surface-potential-based mathematical models are among the most accurate and physically based compact models of thin-film transistors, and in turn of indium gallium zinc oxide TFTs, available today. However, the need of iterative computations of the surface potential limits their computational efficiency and diffusion in CAD applications. The existing closed-form approximations of the surface potential are based on regional approximations and empirical smoothing functions that could result not accurate enough in particular to model transconductances and transcapacitances. In this work we present an extremely accurate (in the range of nV) and computationally efficient non-iterative approximation of the surface potential that can serve as a basis for advanced surface-potential-based indium gallium zinc oxide TFTs models.

An Empirical Fitting Method for Type Ia Supernova Light Curves: A Case Study of SN 2011fe

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

Zheng, WeiKang; Filippenko, Alexei V., E-mail: zwk@astro.berkeley.edu

We present a new empirical fitting method for the optical light curves of Type Ia supernovae (SNe Ia). We find that a variant broken-power-law function provides a good fit, with the simple assumption that the optical emission is approximately the blackbody emission of the expanding fireball. This function is mathematically analytic and is derived directly from the photospheric velocity evolution. When deriving the function, we assume that both the blackbody temperature and photospheric velocity are constant, but the final function is able to accommodate these changes during the fitting procedure. Applying it to the case study of SN 2011fe givesmore » a surprisingly good fit that can describe the light curves from the first-light time to a few weeks after peak brightness, as well as over a large range of fluxes (∼5 mag, and even ∼7 mag in the g band). Since SNe Ia share similar light-curve shapes, this fitting method has the potential to fit most other SNe Ia and characterize their properties in large statistical samples such as those already gathered and in the near future as new facilities become available.« less

Full empirical potential curves for the X{sup 1}Σ{sup +} and A{sup 1}Π states of CH{sup +} from a direct-potential-fit analysis

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

Cho, Young-Sang; Le Roy, Robert J.

2016-01-14

All available “conventional” absorption/emission spectroscopic data have been combined with photodissociation data and translational spectroscopy data in a global analysis that yields analytic potential energy and Born-Oppenheimer breakdown functions for the X{sup 1}Σ{sup +} and A{sup 1}Π states of CH{sup +} and its isotopologues that reproduce all of the data (on average) within their assigned uncertainties. For the ground X{sup 1}Σ{sup +} state, this fully quantum mechanical “Direct-Potential-Fit” analysis yielded an improved empirical well depth of D{sub e} = 34 362.8(3) cm{sup −1} and equilibrium bond length of r{sub e} = 1.128 462 5 (58) Å. For the A{sup 1}Π state, the resulting wellmore » depth and equilibrium bond length are D{sub e} = 10 303.7(3) cm{sup −1} and r{sub e} = 1.235 896 (14) Å, while the electronic isotope shift from the hydride to the deuteride is ΔT{sub e} = − 5.99(±0.08) cm{sup −1}.« less

Diagnostic accuracy of evoked potentials for functional impairment after contusive spinal cord injury in adult rats.

PubMed

Thirumala, Parthasarathy; Zhou, James; Krishnan, Rohan; Manem, Nihita; Umredkar, Shreya; Hamilton, D K; Balzer, Jeffrey R; Oudega, Martin

2016-03-01

Iatrogenic spinal cord injury (SCI) is a cause of potentially debilitating post-operative neurologic complications. Currently, intra-operative neurophysiological monitoring (IONM) via somatosensory evoked potentials and motor-evoked potentials is used to detect and prevent impending SCI. However, no empirically validated interventions exist to halt the progression of iatrogenic SCI once it is detected. This is in part due to the lack of a suitable translational model that mimics the circumstances surrounding iatrogenic SCI detected via IONM. Here, we evaluate a model of simulated contusive iatrogenic SCI detected via IONM in adult female Sprague-Dawley rats. We show that transient losses of somatosensory evoked potentials responses are 88.24% sensitive (95% confidence interval [CI] 63.53-98.20) and 80% specific (95% CI 51.91-95.43) for significant functional impairment following simulated iatrogenic SCI. Similarly, we show that transient losses in motor-evoked potentials responses are 70.83% sensitive (95% CI 48.91-87.33) and 100% specific (95% CI 62.91-100.00) for significant functional impairment following simulated iatrogenic SCI. These results indicate that our model is a suitable replica of the circumstances surrounding clinical iatrogenic SCI. Copyright © 2015 Elsevier Ltd. All rights reserved.

Neurocognitive mechanisms of mathematical giftedness: A literature review.

PubMed

Zhang, Li; Gan, John Q; Wang, Haixian

2017-01-01

Mathematically gifted children/adolescents have demonstrated exceptional abilities and traits in logical reasoning, mental imagery, and creative thinking. In the field of cognitive neuroscience, the past studies on mathematically gifted brains have concentrated on investigating event-related brain activation regions, cerebral laterality of cognitive functions, functional specialization that is uniquely dedicated for specific cognitive purposes, and functional interactions among discrete brain regions. From structural and functional perspectives, these studies have witnessed both "general" and "unique" neural characteristics of mathematically gifted brains. In this article, the theoretical background, empirical studies, and neurocognitive mechanisms of mathematically gifted children/adolescents are reviewed. Based on the integration of the findings, some potential directions for the future research are identified and discussed.

Repetitive thinking, executive functioning, and depressive mood in the elderly.

PubMed

Philippot, Pierre; Agrigoroaei, Stefan

2017-11-01

Previous findings and the depressive-executive dysfunction hypothesis suggest that the established association between executive functioning and depression is accounted for by repetitive thinking. Investigating the association between executive functioning, repetitive thinking, and depressive mood, the present study empirically tested this mediational model in a sample of older adults, while focusing on both concrete and abstract repetitive thinking. This latter distinction is important given the potential protective role of concrete repetitive thinking, in contrast to the depletive effect of abstract repetitive thinking. A sample of 43 elderly volunteers, between 75 and 95 years of age, completed tests of executive functioning (the Stroop test, the Trail Making test, and the Fluency test), and questionnaires of repetitive thinking and depression. Positive correlations were observed between abstract repetitive thinking and depressive mood, and between concrete repetitive thinking and executive functioning; a negative correlation was observed between depressive mood and executive functioning. Further, mediational analysis evidenced that the relation between executive functioning and depressive mood was mediated by abstract repetitive thinking. The present data provide, for the first time, empirical support to the depressive-executive dysfunction hypothesis: the lack of executive resources would favor a mode of abstract repetitive thinking, which in turn would deplete mood. It suggests that clinical intervention targeting depression in the elderly should take into consideration repetitive thinking modes and the executive resources needed to disengage from rumination.

A Density Functional Approach to Polarizable Models: A Kim-Gordon-Response Density Interaction Potential for Molecular Simulations

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

Tabacchi, G; Hutter, J; Mundy, C

2005-04-07

A combined linear response--frozen electron density model has been implemented in a molecular dynamics scheme derived from an extended Lagrangian formalism. This approach is based on a partition of the electronic charge distribution into a frozen region described by Kim-Gordon theory, and a response contribution determined by the instaneous ionic configuration of the system. The method is free from empirical pair-potentials and the parameterization protocol involves only calculations on properly chosen subsystems. They apply this method to a series of alkali halides in different physical phases and are able to reproduce experimental structural and thermodynamic properties with an accuracy comparablemore » to Kohn-Sham density functional calculations.« less

An EQT-cDFT approach to determine thermodynamic properties of confined fluids.

PubMed

Mashayak, S Y; Motevaselian, M H; Aluru, N R

2015-06-28

We present a continuum-based approach to predict the structure and thermodynamic properties of confined fluids at multiple length-scales, ranging from a few angstroms to macro-meters. The continuum approach is based on the empirical potential-based quasi-continuum theory (EQT) and classical density functional theory (cDFT). EQT is a simple and fast approach to predict inhomogeneous density and potential profiles of confined fluids. We use EQT potentials to construct a grand potential functional for cDFT. The EQT-cDFT-based grand potential can be used to predict various thermodynamic properties of confined fluids. In this work, we demonstrate the EQT-cDFT approach by simulating Lennard-Jones fluids, namely, methane and argon, confined inside slit-like channels of graphene. We show that the EQT-cDFT can accurately predict the structure and thermodynamic properties, such as density profiles, adsorption, local pressure tensor, surface tension, and solvation force, of confined fluids as compared to the molecular dynamics simulation results.

On Detecting Influential Data and Selecting Regression Variables

DTIC Science & Technology

1989-10-01

subset of the data. The empirical influence function for ,, IFA is defined to be IFA = AA -- A (2) For a given positive definite matrix M and a nonzero...interest. Cook and Weisberg (1980) tried to treat their measurement of the influence on the fitted values X. They used the empirical influence function for...Characterizations of an empirical influence function for detecting influential cases in regression. Technometrics 22, 495-508. [3] Gray, J. B. and Ling, R. F

Systematics of capture and fusion dynamics in heavy-ion collisions

NASA Astrophysics Data System (ADS)

Wang, Bing; Wen, Kai; Zhao, Wei-Juan; Zhao, En-Guang; Zhou, Shan-Gui

2017-03-01

We perform a systematic study of capture excitation functions by using an empirical coupled-channel (ECC) model. In this model, a barrier distribution is used to take effectively into account the effects of couplings between the relative motion and intrinsic degrees of freedom. The shape of the barrier distribution is of an asymmetric Gaussian form. The effect of neutron transfer channels is also included in the barrier distribution. Based on the interaction potential between the projectile and the target, empirical formulas are proposed to determine the parameters of the barrier distribution. Theoretical estimates for barrier distributions and calculated capture cross sections together with experimental cross sections of 220 reaction systems with 182 ⩽ZPZT ⩽ 1640 are tabulated. The results show that the ECC model together with the empirical formulas for parameters of the barrier distribution work quite well in the energy region around the Coulomb barrier. This ECC model can provide prediction of capture cross sections for the synthesis of superheavy nuclei as well as valuable information on capture and fusion dynamics.

Rollover risk prediction of heavy vehicles by reliability index and empirical modelling

NASA Astrophysics Data System (ADS)

Sellami, Yamine; Imine, Hocine; Boubezoul, Abderrahmane; Cadiou, Jean-Charles

2018-03-01

This paper focuses on a combination of a reliability-based approach and an empirical modelling approach for rollover risk assessment of heavy vehicles. A reliability-based warning system is developed to alert the driver to a potential rollover before entering into a bend. The idea behind the proposed methodology is to estimate the rollover risk by the probability that the vehicle load transfer ratio (LTR) exceeds a critical threshold. Accordingly, a so-called reliability index may be used as a measure to assess the vehicle safe functioning. In the reliability method, computing the maximum of LTR requires to predict the vehicle dynamics over the bend which can be in some cases an intractable problem or time-consuming. With the aim of improving the reliability computation time, an empirical model is developed to substitute the vehicle dynamics and rollover models. This is done by using the SVM (Support Vector Machines) algorithm. The preliminary obtained results demonstrate the effectiveness of the proposed approach.

Application of low-order potential solutions to higher-order vertical traction boundary problems in an elastic half-space

PubMed Central

Taylor, Adam G.

2018-01-01

New solutions of potential functions for the bilinear vertical traction boundary condition are derived and presented. The discretization and interpolation of higher-order tractions and the superposition of the bilinear solutions provide a method of forming approximate and continuous solutions for the equilibrium state of a homogeneous and isotropic elastic half-space subjected to arbitrary normal surface tractions. Past experimental measurements of contact pressure distributions in granular media are reviewed in conjunction with the application of the proposed solution method to analysis of elastic settlement in shallow foundations. A numerical example is presented for an empirical ‘saddle-shaped’ traction distribution at the contact interface between a rigid square footing and a supporting soil medium. Non-dimensional soil resistance is computed as the reciprocal of normalized surface displacements under this empirical traction boundary condition, and the resulting internal stresses are compared to classical solutions to uniform traction boundary conditions. PMID:29892456

Optimal stomatal behavior with competition for water and risk of hydraulic impairment.

PubMed

Wolf, Adam; Anderegg, William R L; Pacala, Stephen W

2016-11-15

For over 40 y the dominant theory of stomatal behavior has been that plants should open stomates until the carbon gained by an infinitesimal additional opening balances the additional water lost times a water price that is constant at least over short periods. This theory has persisted because of its remarkable success in explaining strongly supported simple empirical models of stomatal conductance, even though we have also known for over 40 y that the theory is not consistent with competition among plants for water. We develop an alternative theory in which plants maximize carbon gain without pricing water loss and also add two features to both this and the classical theory, which are strongly supported by empirical evidence: (i) water flow through xylem that is progressively impaired as xylem water potential drops and (ii) fitness or carbon costs associated with low water potentials caused by a variety of mechanisms, including xylem damage repair. We show that our alternative carbon-maximization optimization is consistent with plant competition because it yields an evolutionary stable strategy (ESS)-species with the ESS stomatal behavior that will outcompete all others. We further show that, like the classical theory, the alternative theory also explains the functional forms of empirical stomatal models. We derive ways to test between the alternative optimization criteria by introducing a metric-the marginal xylem tension efficiency, which quantifies the amount of photosynthesis a plant will forego from opening stomatal an infinitesimal amount more to avoid a drop in water potential.

Surface diffusion on SrTiO3 (100): A temperature accelerated dynamics and first principles study

NASA Astrophysics Data System (ADS)

Hong, Minki; Wohlwend, Jennifer L.; Behera, Rakesh K.; Phillpot, Simon R.; Sinnott, Susan B.; Uberuaga, Blas P.

2013-11-01

Temperature accelerated dynamics (TAD) with an empirical potential is used to predict diffusion mechanisms and energy barriers associated with surface diffusion of adatoms and surface vacancies on (100) SrTiO3 (STO). Specifically, Sr, O, and Ti adatoms and vacancies are investigated on each termination - SrO and TiO2 - of the SrTiO3 surface. We find that the empirical potential predicts different surface mobility of adatoms depending on the surface termination: they are mobile with relatively low diffusion barriers on the SrO-terminated surface, whereas they are largely immobile on the TiO2-terminated surface. One important finding is that, of the two binding sites on the SrO-terminated surface, one is typically very close in energy to the saddle point. Thus, one of the two sites is a good estimator of the migration energy of the adatom, a conclusion supported by select density functional theory (DFT) calculations. Motivated by this result, we calculate the migration energies for a number of metal elements on the SrO-terminated surface: Ti, Ba, La, and Al. The DFT results also reveal that the details of the migration mechanism depend on the charge state of the diffusing species and that the ability of the empirical potential to properly estimate the migration mechanism depends on the magnitude and variability of the charge transfer between the adatom and the surface.

Hard-Rock Stability Analysis for Span Design in Entry-Type Excavations with Learning Classifiers

PubMed Central

García-Gonzalo, Esperanza; Fernández-Muñiz, Zulima; García Nieto, Paulino José; Bernardo Sánchez, Antonio; Menéndez Fernández, Marta

2016-01-01

The mining industry relies heavily on empirical analysis for design and prediction. An empirical design method, called the critical span graph, was developed specifically for rock stability analysis in entry-type excavations, based on an extensive case-history database of cut and fill mining in Canada. This empirical span design chart plots the critical span against rock mass rating for the observed case histories and has been accepted by many mining operations for the initial span design of cut and fill stopes. Different types of analysis have been used to classify the observed cases into stable, potentially unstable and unstable groups. The main purpose of this paper is to present a new method for defining rock stability areas of the critical span graph, which applies machine learning classifiers (support vector machine and extreme learning machine). The results show a reasonable correlation with previous guidelines. These machine learning methods are good tools for developing empirical methods, since they make no assumptions about the regression function. With this software, it is easy to add new field observations to a previous database, improving prediction output with the addition of data that consider the local conditions for each mine. PMID:28773653

Hard-Rock Stability Analysis for Span Design in Entry-Type Excavations with Learning Classifiers.

PubMed

García-Gonzalo, Esperanza; Fernández-Muñiz, Zulima; García Nieto, Paulino José; Bernardo Sánchez, Antonio; Menéndez Fernández, Marta

2016-06-29

The mining industry relies heavily on empirical analysis for design and prediction. An empirical design method, called the critical span graph, was developed specifically for rock stability analysis in entry-type excavations, based on an extensive case-history database of cut and fill mining in Canada. This empirical span design chart plots the critical span against rock mass rating for the observed case histories and has been accepted by many mining operations for the initial span design of cut and fill stopes. Different types of analysis have been used to classify the observed cases into stable, potentially unstable and unstable groups. The main purpose of this paper is to present a new method for defining rock stability areas of the critical span graph, which applies machine learning classifiers (support vector machine and extreme learning machine). The results show a reasonable correlation with previous guidelines. These machine learning methods are good tools for developing empirical methods, since they make no assumptions about the regression function. With this software, it is easy to add new field observations to a previous database, improving prediction output with the addition of data that consider the local conditions for each mine.

Evaluation of the existing triple point path models with new experimental data: proposal of an original empirical formulation

NASA Astrophysics Data System (ADS)

Boutillier, J.; Ehrhardt, L.; De Mezzo, S.; Deck, C.; Magnan, P.; Naz, P.; Willinger, R.

2018-03-01

With the increasing use of improvised explosive devices (IEDs), the need for better mitigation, either for building integrity or for personal security, increases in importance. Before focusing on the interaction of the shock wave with a target and the potential associated damage, knowledge must be acquired regarding the nature of the blast threat, i.e., the pressure-time history. This requirement motivates gaining further insight into the triple point (TP) path, in order to know precisely which regime the target will encounter (simple reflection or Mach reflection). Within this context, the purpose of this study is to evaluate three existing TP path empirical models, which in turn are used in other empirical models for the determination of the pressure profile. These three TP models are the empirical function of Kinney, the Unified Facilities Criteria (UFC) curves, and the model of the Natural Resources Defense Council (NRDC). As discrepancies are observed between these models, new experimental data were obtained to test their reliability and a new promising formulation is proposed for scaled heights of burst ranging from 24.6-172.9 cm/kg^{1/3}.

Identifying Similarities in Cognitive Subtest Functional Requirements: An Empirical Approach

ERIC Educational Resources Information Center

Frisby, Craig L.; Parkin, Jason R.

2007-01-01

In the cognitive test interpretation literature, a Rational/Intuitive, Indirect Empirical, or Combined approach is typically used to construct conceptual taxonomies of the functional (behavioral) similarities between subtests. To address shortcomings of these approaches, the functional requirements for 49 subtests from six individually…

The Problem of Empirical Redundancy of Constructs in Organizational Research: An Empirical Investigation

ERIC Educational Resources Information Center

Le, Huy; Schmidt, Frank L.; Harter, James K.; Lauver, Kristy J.

2010-01-01

Construct empirical redundancy may be a major problem in organizational research today. In this paper, we explain and empirically illustrate a method for investigating this potential problem. We applied the method to examine the empirical redundancy of job satisfaction (JS) and organizational commitment (OC), two well-established organizational…

Comparison of Traditional and Trial-Based Methodologies for Conducting Functional Analyses

ERIC Educational Resources Information Center

LaRue, Robert H.; Lenard, Karen; Weiss, Mary Jane; Bamond, Meredith; Palmieri, Mark; Kelley, Michael E.

2010-01-01

Functional analysis represents a sophisticated and empirically supported functional assessment procedure. While these procedures have garnered considerable empirical support, they are often underused in clinical practice. Safety risks resulting from the evocation of maladaptive behavior and the length of time required to conduct functional…

Lead Slowing-Down Spectrometry Time Spectral Analysis for Spent Fuel Assay: FY11 Status Report

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

Kulisek, Jonathan A.; Anderson, Kevin K.; Bowyer, Sonya M.

2011-09-30

Developing a method for the accurate, direct, and independent assay of the fissile isotopes in bulk materials (such as used fuel) from next-generation domestic nuclear fuel cycles is a goal of the Office of Nuclear Energy, Fuel Cycle R&D, Material Protection and Control Technology (MPACT) Campaign. To meet this goal, MPACT supports a multi-institutional collaboration, of which PNNL is a part, to study the feasibility of Lead Slowing Down Spectroscopy (LSDS). This technique is an active nondestructive assay method that has the potential to provide independent, direct measurement of Pu and U isotopic masses in used fuel with an uncertaintymore » considerably lower than the approximately 10% typical of today's confirmatory assay methods. This document is a progress report for FY2011 PNNL analysis and algorithm development. Progress made by PNNL in FY2011 continues to indicate the promise of LSDS analysis and algorithms applied to used fuel. PNNL developed an empirical model based on calibration of the LSDS to responses generated from well-characterized used fuel. The empirical model, which accounts for self-shielding effects using empirical basis vectors calculated from the singular value decomposition (SVD) of a matrix containing the true self-shielding functions of the used fuel assembly models. The potential for the direct and independent assay of the sum of the masses of 239Pu and 241Pu to within approximately 3% over a wide used fuel parameter space was demonstrated. Also, in FY2011, PNNL continued to develop an analytical model. Such efforts included the addition of six more non-fissile absorbers in the analytical shielding function and the non-uniformity of the neutron flux across the LSDS assay chamber. A hybrid analytical-empirical approach was developed to determine the mass of total Pu (sum of the masses of 239Pu, 240Pu, and 241Pu), which is an important quantity in safeguards. Results using this hybrid method were of approximately the same accuracy as the pure empirical approach. In addition, total Pu with much better accuracy with the hybrid approach than the pure analytical approach. In FY2012, PNNL will continue efforts to optimize its empirical model and minimize its reliance on calibration data. In addition, PNNL will continue to develop an analytical model, considering effects such as neutron-scattering in the fuel and cladding, as well as neutrons streaming through gaps between fuel pins in the fuel assembly.« less

Approximations to the exact exchange potential: KLI versus semilocal

NASA Astrophysics Data System (ADS)

Tran, Fabien; Blaha, Peter; Betzinger, Markus; Blügel, Stefan

2016-10-01

In the search for an accurate and computationally efficient approximation to the exact exchange potential of Kohn-Sham density functional theory, we recently compared various semilocal exchange potentials to the exact one [F. Tran et al., Phys. Rev. B 91, 165121 (2015), 10.1103/PhysRevB.91.165121]. It was concluded that the Becke-Johnson (BJ) potential is a very good starting point, but requires the use of empirical parameters to obtain good agreement with the exact exchange potential. In this work, we extend the comparison by considering the Krieger-Li-Iafrate (KLI) approximation, which is a beyond-semilocal approximation. It is shown that overall the KLI- and BJ-based potentials are the most reliable approximations to the exact exchange potential, however, sizable differences, especially for the antiferromagnetic transition-metal oxides, can be obtained.

Empirical Specification of Utility Functions.

ERIC Educational Resources Information Center

Mellenbergh, Gideon J.

Decision theory can be applied to four types of decision situations in education and psychology: (1) selection; (2) placement; (3) classification; and (4) mastery. For the application of the theory, a utility function must be specified. Usually the utility function is chosen on a priori grounds. In this paper methods for the empirical assessment…

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.

Bond-orientational order in liquid Si

NASA Technical Reports Server (NTRS)

Wang, Z. Q.; Stroud, D.

1991-01-01

Bond-orientational order in liquid Si via Monte Carlo simulation in conjuncation with empirical two- and three-body potentials of the form proposed by Stillinger and Weber are studied. Bond-orientational order (BOO) is described in terms of combinations of spherical harmonic functions. Liquid Si is found to have pronounced short-range BOO corresponding to l = 3, as expected for a structure with local tetrahedral order. No long-range BOO is found either in the equilibrium or the supercooled liquid. When the three-body potential is artificially removed, the tetrahedral bond-orientation order disappears and the liquid assumes a close-packed structure.

Enabling Computational Nanotechnology through JavaGenes in a Cycle Scavenging Environment

NASA Technical Reports Server (NTRS)

Globus, Al; Menon, Madhu; Srivastava, Deepak; Biegel, Bryan A. (Technical Monitor)

2002-01-01

A genetic algorithm procedure is developed and implemented for fitting parameters for many-body inter-atomic force field functions for simulating nanotechnology atomistic applications using portable Java on cycle-scavenged heterogeneous workstations. Given a physics based analytic functional form for the force field, correlated parameters in a multi-dimensional environment are typically chosen to fit properties given either by experiments and/or by higher accuracy quantum mechanical simulations. The implementation automates this tedious procedure using an evolutionary computing algorithm operating on hundreds of cycle-scavenged computers. As a proof of concept, we demonstrate the procedure for evaluating the Stillinger-Weber (S-W) potential by (a) reproducing the published parameters for Si using S-W energies in the fitness function, and (b) evolving a "new" set of parameters using semi-empirical tightbinding energies in the fitness function. The "new" parameters are significantly better suited for Si cluster energies and forces as compared to even the published S-W potential.

[Friend or Foe in the Pocket? - The Role of the Individual, Peergroup and Parents for (dys)functional Mobile Phone Use].

PubMed

Knop, Karin; Hefner, Dorothée

2018-02-01

Friend or Foe in the Pocket? - The Role of the Individual, Peergroup and Parents for (dys)functional Mobile Phone Use In order to provide consultative support to parents as well as to children and young people, background knowledge regarding the motives of mobile phone use, functions of usage, comprehension of the attraction of this all-round medium also as knowledge about potential hazards are essential. This study offers empirical results about potentials and risks. The peergroup plays an important role for riskful and problematic mobile phone involvement. Parents function as a role model and the explicit parental mediation practices and their impact on the child are in focus. Data was acquired from a quota-sample survey with 500 children between the age of 8 and 14 years and one of their parents, qualitative interviews (20 children and their parents) and eight peergroup-discussions (52 participants). The present paper illuminates the above mentioned aspects and derives implications for guidance practice.

Prediction of Reduction Potentials of Copper Proteins with Continuum Electrostatics and Density Functional Theory

PubMed Central

Fowler, Nicholas J.; Blanford, Christopher F.

2017-01-01

Abstract Blue copper proteins, such as azurin, show dramatic changes in Cu2+/Cu+ reduction potential upon mutation over the full physiological range. Hence, they have important functions in electron transfer and oxidation chemistry and have applications in industrial biotechnology. The details of what determines these reduction potential changes upon mutation are still unclear. Moreover, it has been difficult to model and predict the reduction potential of azurin mutants and currently no unique procedure or workflow pattern exists. Furthermore, high‐level computational methods can be accurate but are too time consuming for practical use. In this work, a novel approach for calculating reduction potentials of azurin mutants is shown, based on a combination of continuum electrostatics, density functional theory and empirical hydrophobicity factors. Our method accurately reproduces experimental reduction potential changes of 30 mutants with respect to wildtype within experimental error and highlights the factors contributing to the reduction potential change. Finally, reduction potentials are predicted for a series of 124 new mutants that have not yet been investigated experimentally. Several mutants are identified that are located well over 10 Å from the copper center that change the reduction potential by more than 85 mV. The work shows that secondary coordination sphere mutations mostly lead to long‐range electrostatic changes and hence can be modeled accurately with continuum electrostatics. PMID:28815759

The importance of functional impairment to mental health outcomes: A case for reassessing our goals in depression treatment research

PubMed Central

McKnight, Patrick E.; Kashdan, Todd B.

2009-01-01

Outcomes in depression treatment research include both changes in symptom severity and functional impairment. Symptom measures tend to be the standard outcome but we argue that there are benefits to considering functional outcomes. An exhaustive literature review shows that the relationship between symptoms and functioning remains unexpectedly weak and often bidirectional. Changes in functioning often lag symptom changes. As a result, functional outcomes might offer depression researchers more critical feedback and better guidance when studying depression treatment outcomes. The paper presents a case for the necessity of both functional and symptom outcomes in depression treatment research by addressing three aims–1) review the research relating symptoms and functioning, 2) provide a rationale for measuring both outcomes, and 3) discuss potential artifacts in measuring functional outcomes. The three aims are supported by an empirical review of the treatment outcome and epidemiological literatures. PMID:19269076

Microbial Dark Matter Investigations: How Microbial Studies Transform Biological Knowledge and Empirically Sketch a Logic of Scientific Discovery

PubMed Central

Bernard, Guillaume; Pathmanathan, Jananan S; Lannes, Romain; Lopez, Philippe; Bapteste, Eric

2018-01-01

Abstract Microbes are the oldest and most widespread, phylogenetically and metabolically diverse life forms on Earth. However, they have been discovered only 334 years ago, and their diversity started to become seriously investigated even later. For these reasons, microbial studies that unveil novel microbial lineages and processes affecting or involving microbes deeply (and repeatedly) transform knowledge in biology. Considering the quantitative prevalence of taxonomically and functionally unassigned sequences in environmental genomics data sets, and that of uncultured microbes on the planet, we propose that unraveling the microbial dark matter should be identified as a central priority for biologists. Based on former empirical findings of microbial studies, we sketch a logic of discovery with the potential to further highlight the microbial unknowns. PMID:29420719

Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations.

PubMed

Köster, Andreas; Spura, Thomas; Rutkai, Gábor; Kessler, Jan; Wiebeler, Hendrik; Vrabec, Jadran; Kühne, Thomas D

2016-07-15

The accuracy of water models derived from ab initio molecular dynamics simulations by means on an improved force-matching scheme is assessed for various thermodynamic, transport, and structural properties. It is found that although the resulting force-matched water models are typically less accurate than fully empirical force fields in predicting thermodynamic properties, they are nevertheless much more accurate than generally appreciated in reproducing the structure of liquid water and in fact superseding most of the commonly used empirical water models. This development demonstrates the feasibility to routinely parametrize computationally efficient yet predictive potential energy functions based on accurate ab initio molecular dynamics simulations for a large variety of different systems. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Characterizing attention with predictive network models

PubMed Central

Rosenberg, M. D.; Finn, E. S.; Scheinost, D.; Constable, R. T.; Chun, M. M.

2017-01-01

Recent work shows that models based on functional connectivity in large-scale brain networks can predict individuals’ attentional abilities. Some of the first generalizable neuromarkers of cognitive function, these models also inform our basic understanding of attention, providing empirical evidence that (1) attention is a network property of brain computation, (2) the functional architecture that underlies attention can be measured while people are not engaged in any explicit task, and (3) this architecture supports a general attentional ability common to several lab-based tasks and impaired in attention deficit hyperactivity disorder. Looking ahead, connectivity-based predictive models of attention and other cognitive abilities and behaviors may potentially improve the assessment, diagnosis, and treatment of clinical dysfunction. PMID:28238605

Incorporating "motivation" into the functional analysis of challenging behavior: on the interactive and integrative potential of the motivating operation.

PubMed

Langthorne, Paul; McGill, Peter; O'Reilly, Mark

2007-07-01

Sensitivity theory attempts to account for the variability often observed in challenging behavior by recourse to the "aberrant motivation" of people with intellectual and developmental disabilities. In this article, we suggest that a functional analysis based on environmental (challenging environments) and biological (challenging needs) motivating operations provides a more parsimonious and empirically grounded account of challenging behavior than that proposed by sensitivity theory. It is argued that the concept of the motivating operation provides a means of integrating diverse strands of research without the undue inference of mentalistic constructs. An integrated model of challenging behavior is proposed, one that remains compatible with the central tenets of functional analysis.

Atomistic simulations of TeO₂-based glasses: interatomic potentials and molecular dynamics.

PubMed

Gulenko, Anastasia; Masson, Olivier; Berghout, Abid; Hamani, David; Thomas, Philippe

2014-07-21

In this work we present for the first time empirical interatomic potentials that are able to reproduce TeO2-based systems. Using these potentials in classical molecular dynamics simulations, we obtained first results for the pure TeO2 glass structure model. The calculated pair distribution function is in good agreement with the experimental one, which indicates a realistic glass structure model. We investigated the short- and medium-range TeO2 glass structures. The local environment of the Te atom strongly varies, so that the glass structure model has a broad Q polyhedral distribution. The glass network is described as weakly connected with a large number of terminal oxygen atoms.

The "Creative Right Brain" Revisited: Individual Creativity and Associative Priming in the Right Hemisphere Relate to Hemispheric Asymmetries in Reward Brain Function.

PubMed

Aberg, Kristoffer Carl; Doell, Kimberly C; Schwartz, Sophie

2017-10-01

The idea that creativity resides in the right cerebral hemisphere is persistent in popular science, but has been widely frowned upon by the scientific community due to little empirical support. Yet, creativity is believed to rely on the ability to combine remote concepts into novel and useful ideas, an ability which would depend on associative processing in the right hemisphere. Moreover, associative processing is modulated by dopamine, and asymmetries in dopamine functionality between hemispheres may imbalance the expression of their implemented cognitive functions. Here, by uniting these largely disconnected concepts, we hypothesize that relatively less dopamine function in the right hemisphere boosts creativity by releasing constraining effects of dopamine on remote associations. Indeed, participants with reduced neural responses in the dopaminergic system of the right hemisphere (estimated by functional MRI in a reward task with positive and negative feedback), displayed higher creativity (estimated by convergent and divergent tasks), and increased associative processing in the right hemisphere (estimated by a lateralized lexical decision task). Our findings offer unprecedented empirical support for a crucial and specific contribution of the right hemisphere to creativity. More importantly our study provides a comprehensive view on potential determinants of human creativity, namely dopamine-related activity and associative processing. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Using Loss Functions for DIF Detection: An Empirical Bayes Approach.

ERIC Educational Resources Information Center

Zwick, Rebecca; Thayer, Dorothy; Lewis, Charles

2000-01-01

Studied a method for flagging differential item functioning (DIF) based on loss functions. Builds on earlier research that led to the development of an empirical Bayes enhancement to the Mantel-Haenszel DIF analysis. Tested the method through simulation and found its performance better than some commonly used DIF classification systems. (SLD)

Next generation interatomic potentials for condensed systems

NASA Astrophysics Data System (ADS)

Handley, Christopher Michael; Behler, Jörg

2014-07-01

The computer simulation of condensed systems is a challenging task. While electronic structure methods like density-functional theory (DFT) usually provide a good compromise between accuracy and efficiency, they are computationally very demanding and thus applicable only to systems containing up to a few hundred atoms. Unfortunately, many interesting problems require simulations to be performed on much larger systems involving thousands of atoms or more. Consequently, more efficient methods are urgently needed, and a lot of effort has been spent on the development of a large variety of potentials enabling simulations with significantly extended time and length scales. Most commonly, these potentials are based on physically motivated functional forms and thus perform very well for the applications they have been designed for. On the other hand, they are often highly system-specific and thus cannot easily be transferred from one system to another. Moreover, their numerical accuracy is restricted by the intrinsic limitations of the imposed functional forms. In recent years, several novel types of potentials have emerged, which are not based on physical considerations. Instead, they aim to reproduce a set of reference electronic structure data as accurately as possible by using very general and flexible functional forms. In this review we will survey a number of these methods. While they differ in the choice of the employed mathematical functions, they all have in common that they provide high-quality potential-energy surfaces, while the efficiency is comparable to conventional empirical potentials. It has been demonstrated that in many cases these potentials now offer a very interesting new approach to study complex systems with hitherto unreached accuracy.

The ecological module of BOATS-1.0: a bioenergetically-constrained model of marine upper trophic levels suitable for studies of fisheries and ocean biogeochemistry

NASA Astrophysics Data System (ADS)

Carozza, D. A.; Bianchi, D.; Galbraith, E. D.

2015-12-01

Environmental change and the exploitation of marine resources have had profound impacts on marine communities, with potential implications for ocean biogeochemistry and food security. In order to study such global-scale problems, it is helpful to have computationally efficient numerical models that predict the first-order features of fish biomass production as a function of the environment, based on empirical and mechanistic understandings of marine ecosystems. Here we describe the ecological module of the BiOeconomic mArine Trophic Size-spectrum (BOATS) model, which takes an Earth-system approach to modeling fish biomass at the global scale. The ecological model is designed to be used on an Earth System model grid, and determines size spectra of fish biomass by explicitly resolving life history as a function of local temperature and net primary production. Biomass production is limited by the availability of photosynthetic energy to upper trophic levels, following empirical trophic efficiency scalings, and by well-established empirical temperature-dependent growth rates. Natural mortality is calculated using an empirical size-based relationship, while reproduction and recruitment depend on both the food availability to larvae from net primary production and the production of eggs by mature adult fish. We describe predicted biomass spectra and compare them to observations, and conduct a sensitivity study to determine how the change as a function of net primary production and temperature. The model relies on a limited number of parameters compared to similar modeling efforts, while retaining realistic representations of biological and ecological processes, and is computationally efficient, allowing extensive parameter-space analyses even when implemented globally. As such, it enables the exploration of the linkages between ocean biogeochemistry, climate, and upper trophic levels at the global scale, as well as a representation of fish biomass for idealized studies of fisheries.

The ecological module of BOATS-1.0: a bioenergetically constrained model of marine upper trophic levels suitable for studies of fisheries and ocean biogeochemistry

NASA Astrophysics Data System (ADS)

Carozza, David Anthony; Bianchi, Daniele; Galbraith, Eric Douglas

2016-04-01

Environmental change and the exploitation of marine resources have had profound impacts on marine communities, with potential implications for ocean biogeochemistry and food security. In order to study such global-scale problems, it is helpful to have computationally efficient numerical models that predict the first-order features of fish biomass production as a function of the environment, based on empirical and mechanistic understandings of marine ecosystems. Here we describe the ecological module of the BiOeconomic mArine Trophic Size-spectrum (BOATS) model, which takes an Earth-system approach to modelling fish biomass at the global scale. The ecological model is designed to be used on an Earth-system model grid, and determines size spectra of fish biomass by explicitly resolving life history as a function of local temperature and net primary production. Biomass production is limited by the availability of photosynthetic energy to upper trophic levels, following empirical trophic efficiency scalings, and by well-established empirical temperature-dependent growth rates. Natural mortality is calculated using an empirical size-based relationship, while reproduction and recruitment depend on both the food availability to larvae from net primary production and the production of eggs by mature adult fish. We describe predicted biomass spectra and compare them to observations, and conduct a sensitivity study to determine how they change as a function of net primary production and temperature. The model relies on a limited number of parameters compared to similar modelling efforts, while retaining reasonably realistic representations of biological and ecological processes, and is computationally efficient, allowing extensive parameter-space analyses even when implemented globally. As such, it enables the exploration of the linkages between ocean biogeochemistry, climate, and upper trophic levels at the global scale, as well as a representation of fish biomass for idealized studies of fisheries.

Interaction energies for the purine inhibitor roscovitine with cyclin-dependent kinase 2: correlated ab initio quantum-chemical, DFT and empirical calculations.

PubMed

Dobes, Petr; Otyepka, Michal; Strnad, Miroslav; Hobza, Pavel

2006-05-24

The interaction between roscovitine and cyclin-dependent kinase 2 (cdk2) was investigated by performing correlated ab initio quantum-chemical calculations. The whole protein was fragmented into smaller systems consisting of one or a few amino acids, and the interaction energies of these fragments with roscovitine were determined by using the MP2 method with the extended aug-cc-pVDZ basis set. For selected complexes, the complete basis set limit MP2 interaction energies, as well as the coupled-cluster corrections with inclusion of single, double and noninteractive triples contributions [CCSD(T)], were also evaluated. The energies of interaction between roscovitine and small fragments and between roscovitine and substantial sections of protein (722 atoms) were also computed by using density-functional tight-binding methods covering dispersion energy (DFTB-D) and the Cornell empirical potential. Total stabilisation energy originates predominantly from dispersion energy and methods that do not account for the dispersion energy cannot, therefore, be recommended for the study of protein-inhibitor interactions. The Cornell empirical potential describes reasonably well the interaction between roscovitine and protein; therefore, this method can be applied in future thermodynamic calculations. A limited number of amino acid residues contribute significantly to the binding of roscovitine and cdk2, whereas a rather large number of amino acids make a negligible contribution.

Ab Initio and Improved Empirical Potentials for the Calculation of the Anharmonic Vibrational States and Intramolecular Mode Coupling of N-Methylacetamide

NASA Technical Reports Server (NTRS)

Gregurick, Susan K.; Chaban, Galina M.; Gerber, R. Benny; Kwak, Dochou (Technical Monitor)

2001-01-01

The second-order Moller-Plesset ab initio electronic structure method is used to compute points for the anharmonic mode-coupled potential energy surface of N-methylacetamide (NMA) in the trans(sub ct) configuration, including all degrees of freedom. The vibrational states and the spectroscopy are directly computed from this potential surface using the Correlation Corrected Vibrational Self-Consistent Field (CC-VSCF) method. The results are compared with CC-VSCF calculations using both the standard and improved empirical Amber-like force fields and available low temperature experimental matrix data. Analysis of our calculated spectroscopic results show that: (1) The excellent agreement between the ab initio CC-VSCF calculated frequencies and the experimental data suggest that the computed anharmonic potentials for N-methylacetamide are of a very high quality; (2) For most transitions, the vibrational frequencies obtained from the ab initio CC-VSCF method are superior to those obtained using the empirical CC-VSCF methods, when compared with experimental data. However, the improved empirical force field yields better agreement with the experimental frequencies as compared with a standard AMBER-type force field; (3) The empirical force field in particular overestimates anharmonic couplings for the amide-2 mode, the methyl asymmetric bending modes, the out-of-plane methyl bending modes, and the methyl distortions; (4) Disagreement between the ab initio and empirical anharmonic couplings is greater than the disagreement between the frequencies, and thus the anharmonic part of the empirical potential seems to be less accurate than the harmonic contribution;and (5) Both the empirical and ab initio CC-VSCF calculations predict a negligible anharmonic coupling between the amide-1 and other internal modes. The implication of this is that the intramolecular energy flow between the amide-1 and the other internal modes may be smaller than anticipated. These results may have important implications for the anharmonic force fields of peptides, for which N-methylacetamide is a model.

Density-functional theory based on the electron distribution on the energy coordinate

NASA Astrophysics Data System (ADS)

Takahashi, Hideaki

2018-03-01

We developed an electronic density functional theory utilizing a novel electron distribution n(ɛ) as a basic variable to compute ground state energy of a system. n(ɛ) is obtained by projecting the electron density n({\\boldsymbol{r}}) defined on the space coordinate {\\boldsymbol{r}} onto the energy coordinate ɛ specified with the external potential {\\upsilon }ext}({\\boldsymbol{r}}) of interest. It was demonstrated that the Kohn-Sham equation can also be formulated with the exchange-correlation functional E xc[n(ɛ)] that employs the density n(ɛ) as an argument. It turned out an exchange functional proposed in our preliminary development suffices to describe properly the potential energies of several types of chemical bonds with comparable accuracies to the corresponding functional based on local density approximation. As a remarkable feature of the distribution n(ɛ) it inherently involves the spatially non-local information of the exchange hole at the bond dissociation limit in contrast to conventional approximate functionals. By taking advantage of this property we also developed a prototype of the static correlation functional E sc including no empirical parameters, which showed marked improvements in describing the dissociations of covalent bonds in {{{H}}}2,{{{C}}}2{{{H}}}4 and {CH}}4 molecules.

Structural and functional hyperconnectivity within the sensorimotor system in xenomelia.

PubMed

Hänggi, Jürgen; Vitacco, Deborah A; Hilti, Leonie M; Luechinger, Roger; Kraemer, Bernd; Brugger, Peter

2017-03-01

Xenomelia is a rare condition characterized by the persistent and compulsive desire for the amputation of one or more physically healthy limbs. We highlight the neurological underpinnings of xenomelia by assessing structural and functional connectivity by means of whole-brain connectome and network analyses of regions previously implicated in empirical research in this condition. We compared structural and functional connectivity between 13 xenomelic men with matched controls using diffusion tensor imaging combined with fiber tractography and resting state functional magnetic resonance imaging. Altered connectivity in xenomelia within the sensorimotor system has been predicted. We found subnetworks showing structural and functional hyperconnectivity in xenomelia compared with controls. These subnetworks were lateralized to the right hemisphere and mainly comprised by nodes belonging to the sensorimotor system. In the connectome analyses, the paracentral lobule, supplementary motor area, postcentral gyrus, basal ganglia, and the cerebellum were hyperconnected to each other, whereas in the xenomelia-specific network analyses, hyperconnected nodes have been found in the superior parietal lobule, primary and secondary somatosensory cortex, premotor cortex, basal ganglia, thalamus, and insula. Our study provides empirical evidence of structural and functional hyperconnectivity within the sensorimotor system including those regions that are core for the reconstruction of a coherent body image. Aberrant connectivity is a common response to focal neurological damage. As exemplified here, it may affect different brain regions differentially. Due to the small sample size, our findings must be interpreted cautiously and future studies are needed to elucidate potential associations between hyperconnectivity and limb disownership reported in xenomelia.

Fold Prediction of VP24 Protein of Ebola and Marburg Viruses using de novo Fragment Assembly

DTIC Science & Technology

2009-05-15

Watanabe, M., Wiorkiewicz-Kuczera, J., Yin, D., Karplus, M., 1998. All-atom empirical potential for molecular modeling and dynamics studies of...aqueous forms that may be related to its role as a matrix protein. Specifically, the molecular weight of VP24 oligomers was determined using differ...dielectric electrostatic function. Next, the PARAM22 plus generalized Born molecular volume solvation (GBMV2) (Lee et al., 2003) energy (including a 15

Social implications arise in embodied music cognition research which can counter musicological "individualism".

PubMed

Moran, Nikki

2014-01-01

The agenda in music research that is broadly recognized as embodied music cognition has arrived hand-in-hand with a social interpretation of music, focusing on the real-world basis of its performance, and fostering an empirical approach to musician movement regarding the communicative function and potential of those movements. However, embodied cognition emerged from traditional cognitivism, which produced a body of scientific explanation of music-theoretic concepts. The analytical object of this corpus is based on the particular imagined encounter of a listener responding to an idealized "work." Although this problem of essentialism has been identified within mainstream musicology, the lingering effects may spill over into interdisciplinary, empirical research. This paper defines the situation according to its legacy of individualism, and offers an alternative sketch of musical activity as performance event, a model that highlights the social interaction processes at the heart of musical behavior. I describe some recent empirical work based on interaction-oriented approaches, arguing that this particular focus - on the social interaction process itself - creates a distinctive and promising agenda for further research into embodied music cognition.

Model-Free Feature Screening for Ultrahigh Dimensional Discriminant Analysis

PubMed Central

Cui, Hengjian; Li, Runze

2014-01-01

This work is concerned with marginal sure independence feature screening for ultra-high dimensional discriminant analysis. The response variable is categorical in discriminant analysis. This enables us to use conditional distribution function to construct a new index for feature screening. In this paper, we propose a marginal feature screening procedure based on empirical conditional distribution function. We establish the sure screening and ranking consistency properties for the proposed procedure without assuming any moment condition on the predictors. The proposed procedure enjoys several appealing merits. First, it is model-free in that its implementation does not require specification of a regression model. Second, it is robust to heavy-tailed distributions of predictors and the presence of potential outliers. Third, it allows the categorical response having a diverging number of classes in the order of O(nκ) with some κ ≥ 0. We assess the finite sample property of the proposed procedure by Monte Carlo simulation studies and numerical comparison. We further illustrate the proposed methodology by empirical analyses of two real-life data sets. PMID:26392643

An empirical polytrope law for solar wind thermal electrons between 0.45 and 4.76 AU: Voyager 2 and Mariner 10

NASA Technical Reports Server (NTRS)

Sittler, E. C., Jr.; Scudder, J. D.

1979-01-01

Empirical evidence is presented that solar wind thermal electrons obey a polytrope law with polytrope index gamma = 1.175 plus or minus 0.03. The Voyager 2 and Mariner 10 data used as evidence are compared and discussed. The theoretical predictions that solar wind thermal electrons in the asymptotic solar wind should obey a polytrope law with polytrope index gamma = 1.16 plus or minus. The widespread impressions in the literature that solar wind electrons behave more like an isothermal than adiabatic gas, and the arguments that Coulomb collisions are the dominant stochastic process shaping observed electron distribution functions in the solar wind are reexamined, reviewed and evaluated. The assignment of the interplanetary potential as equal to approximately seven times the temperature of the thermal electrons is discussed.

LINEARIZATION OF EMPIRICAL RHEOLOGICAL DATA FOR USE IN COMPOSITION CONTROL OF MULTICOMPONENT FOODSTUFFS.

PubMed

Drake, Birger; Nádai, Béla

1970-03-01

An empirical measure of viscosity, which is often far from being a linear function of composition, was used together with refractive index to build up a function which bears a linear relationship to the composition of tomato paste-water-sucrose mixtures. The new function can be used directly for rapid composition control by linear vector-vector transformation.

Prediction of Reduction Potentials of Copper Proteins with Continuum Electrostatics and Density Functional Theory.

PubMed

Fowler, Nicholas J; Blanford, Christopher F; Warwicker, Jim; de Visser, Sam P

2017-11-02

Blue copper proteins, such as azurin, show dramatic changes in Cu 2+ /Cu + reduction potential upon mutation over the full physiological range. Hence, they have important functions in electron transfer and oxidation chemistry and have applications in industrial biotechnology. The details of what determines these reduction potential changes upon mutation are still unclear. Moreover, it has been difficult to model and predict the reduction potential of azurin mutants and currently no unique procedure or workflow pattern exists. Furthermore, high-level computational methods can be accurate but are too time consuming for practical use. In this work, a novel approach for calculating reduction potentials of azurin mutants is shown, based on a combination of continuum electrostatics, density functional theory and empirical hydrophobicity factors. Our method accurately reproduces experimental reduction potential changes of 30 mutants with respect to wildtype within experimental error and highlights the factors contributing to the reduction potential change. Finally, reduction potentials are predicted for a series of 124 new mutants that have not yet been investigated experimentally. Several mutants are identified that are located well over 10 Å from the copper center that change the reduction potential by more than 85 mV. The work shows that secondary coordination sphere mutations mostly lead to long-range electrostatic changes and hence can be modeled accurately with continuum electrostatics. © 2017 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

Strong Asymmetric Limit of the Quasi-Potential of the Boundary Driven Weakly Asymmetric Exclusion Process

NASA Astrophysics Data System (ADS)

Bertini, Lorenzo; Gabrielli, Davide; Landim, Claudio

2009-07-01

We consider the weakly asymmetric exclusion process on a bounded interval with particles reservoirs at the endpoints. The hydrodynamic limit for the empirical density, obtained in the diffusive scaling, is given by the viscous Burgers equation with Dirichlet boundary conditions. In the case in which the bulk asymmetry is in the same direction as the drift due to the boundary reservoirs, we prove that the quasi-potential can be expressed in terms of the solution to a one-dimensional boundary value problem which has been introduced by Enaud and Derrida [16]. We consider the strong asymmetric limit of the quasi-potential and recover the functional derived by Derrida, Lebowitz, and Speer [15] for the asymmetric exclusion process.

Sexual Assertiveness Mediates the Associations Between Partner Facilitative Responses and Sexual Outcomes in Women With Provoked Vestibulodynia.

PubMed

McNicoll, Gabrielle; Corsini-Munt, Serena; O Rosen, Natalie; McDuff, Pierre; Bergeron, Sophie

2017-10-03

Provoked vestibulodynia (PVD) is a recurrent idiopathic vulvo-vaginal pain associated with negative sexual and psychological consequences. Facilitative partner responses to pain are currently receiving empirical attention because they are positively associated with women's sexual outcomes. However, the mechanisms through which facilitative responses to pain are associated with these outcomes have not been examined. One potential mechanism is sexual assertiveness, which has been found to be associated with better sexual function and satisfaction in women with PVD. The present study examined whether women's sexual assertiveness mediated the association between women's perception of facilitative partner responses and women's sexual function and satisfaction. Women (N = 140) with PVD symptomatology completed self-reported questionnaires evaluating their perception of their partners' facilitative responses, and their own sexual assertiveness, sexual function, and sexual satisfaction. Dependent measures were sexual function measured by the Female Sexual Function Index and sexual satisfaction assessed by the Global Measure of Sexual Satisfaction Scale. Results indicated that women's higher sexual assertiveness mediated the association between their greater perceived facilitative partner responses and their improved sexual function and satisfaction. Findings suggest a potential mechanism through which partner responses may be associated with women's sexual outcomes.

Evaluation of Several Two-Step Scoring Functions Based on Linear Interaction Energy, Effective Ligand Size, and Empirical Pair Potentials for Prediction of Protein-Ligand Binding Geometry and Free Energy

PubMed Central

Rahaman, Obaidur; Estrada, Trilce P.; Doren, Douglas J.; Taufer, Michela; Brooks, Charles L.; Armen, Roger S.

2011-01-01

The performance of several two-step scoring approaches for molecular docking were assessed for their ability to predict binding geometries and free energies. Two new scoring functions designed for “step 2 discrimination” were proposed and compared to our CHARMM implementation of the linear interaction energy (LIE) approach using the Generalized-Born with Molecular Volume (GBMV) implicit solvation model. A scoring function S1 was proposed by considering only “interacting” ligand atoms as the “effective size” of the ligand, and extended to an empirical regression-based pair potential S2. The S1 and S2 scoring schemes were trained and five-fold cross validated on a diverse set of 259 protein-ligand complexes from the Ligand Protein Database (LPDB). The regression-based parameters for S1 and S2 also demonstrated reasonable transferability in the CSARdock 2010 benchmark using a new dataset (NRC HiQ) of diverse protein-ligand complexes. The ability of the scoring functions to accurately predict ligand geometry was evaluated by calculating the discriminative power (DP) of the scoring functions to identify native poses. The parameters for the LIE scoring function with the optimal discriminative power (DP) for geometry (step 1 discrimination) were found to be very similar to the best-fit parameters for binding free energy over a large number of protein-ligand complexes (step 2 discrimination). Reasonable performance of the scoring functions in enrichment of active compounds in four different protein target classes established that the parameters for S1 and S2 provided reasonable accuracy and transferability. Additional analysis was performed to definitively separate scoring function performance from molecular weight effects. This analysis included the prediction of ligand binding efficiencies for a subset of the CSARdock NRC HiQ dataset where the number of ligand heavy atoms ranged from 17 to 35. This range of ligand heavy atoms is where improved accuracy of predicted ligand efficiencies is most relevant to real-world drug design efforts. PMID:21644546

Evaluation of several two-step scoring functions based on linear interaction energy, effective ligand size, and empirical pair potentials for prediction of protein-ligand binding geometry and free energy.

PubMed

Rahaman, Obaidur; Estrada, Trilce P; Doren, Douglas J; Taufer, Michela; Brooks, Charles L; Armen, Roger S

2011-09-26

The performances of several two-step scoring approaches for molecular docking were assessed for their ability to predict binding geometries and free energies. Two new scoring functions designed for "step 2 discrimination" were proposed and compared to our CHARMM implementation of the linear interaction energy (LIE) approach using the Generalized-Born with Molecular Volume (GBMV) implicit solvation model. A scoring function S1 was proposed by considering only "interacting" ligand atoms as the "effective size" of the ligand and extended to an empirical regression-based pair potential S2. The S1 and S2 scoring schemes were trained and 5-fold cross-validated on a diverse set of 259 protein-ligand complexes from the Ligand Protein Database (LPDB). The regression-based parameters for S1 and S2 also demonstrated reasonable transferability in the CSARdock 2010 benchmark using a new data set (NRC HiQ) of diverse protein-ligand complexes. The ability of the scoring functions to accurately predict ligand geometry was evaluated by calculating the discriminative power (DP) of the scoring functions to identify native poses. The parameters for the LIE scoring function with the optimal discriminative power (DP) for geometry (step 1 discrimination) were found to be very similar to the best-fit parameters for binding free energy over a large number of protein-ligand complexes (step 2 discrimination). Reasonable performance of the scoring functions in enrichment of active compounds in four different protein target classes established that the parameters for S1 and S2 provided reasonable accuracy and transferability. Additional analysis was performed to definitively separate scoring function performance from molecular weight effects. This analysis included the prediction of ligand binding efficiencies for a subset of the CSARdock NRC HiQ data set where the number of ligand heavy atoms ranged from 17 to 35. This range of ligand heavy atoms is where improved accuracy of predicted ligand efficiencies is most relevant to real-world drug design efforts.

Understanding heterogeneity among elderly consumers: an evaluation of segmentation approaches in the functional food market.

PubMed

van der Zanden, Lotte D T; van Kleef, Ellen; de Wijk, René A; van Trijp, Hans C M

2014-06-01

It is beneficial for both the public health community and the food industry to meet nutritional needs of elderly consumers through product formats that they want. The heterogeneity of the elderly market poses a challenge, however, and calls for market segmentation. Although many researchers have proposed ways to segment the elderly consumer population, the elderly food market has received surprisingly little attention in this respect. Therefore, the present paper reviewed eight potential segmentation bases on their appropriateness in the context of functional foods aimed at the elderly: cognitive age, life course, time perspective, demographics, general food beliefs, food choice motives, product attributes and benefits sought, and past purchase. Each of the segmentation bases had strengths as well as weaknesses regarding seven evaluation criteria. Given that both product design and communication are useful tools to increase the appeal of functional foods, we argue that elderly consumers in this market may best be segmented using a preference-based segmentation base that is predictive of behaviour (for example, attributes and benefits sought), combined with a characteristics-based segmentation base that describes consumer characteristics (for example, demographics). In the end, the effectiveness of (combinations of) segmentation bases for elderly consumers in the functional food market remains an empirical matter. We hope that the present review stimulates further empirical research that substantiates the ideas presented in this paper.

AN EMPIRICAL FORMULA FOR THE DISTRIBUTION FUNCTION OF A THIN EXPONENTIAL DISC

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

Sharma, Sanjib; Bland-Hawthorn, Joss

2013-08-20

An empirical formula for a Shu distribution function that reproduces a thin disc with exponential surface density to good accuracy is presented. The formula has two free parameters that specify the functional form of the velocity dispersion. Conventionally, this requires the use of an iterative algorithm to produce the correct solution, which is computationally taxing for applications like Markov Chain Monte Carlo model fitting. The formula has been shown to work for flat, rising, and falling rotation curves. Application of this methodology to one of the Dehnen distribution functions is also shown. Finally, an extension of this formula to reproducemore » velocity dispersion profiles that are an exponential function of radius is also presented. Our empirical formula should greatly aid the efficient comparison of disc models with large stellar surveys or N-body simulations.« less

Empirical molecular-dynamics study of diffusion in liquid semiconductors

NASA Astrophysics Data System (ADS)

Yu, W.; Wang, Z. Q.; Stroud, D.

1996-11-01

We report the results of an extensive molecular-dynamics study of diffusion in liquid Si and Ge (l-Si and l-Ge) and of impurities in l-Ge, using empirical Stillinger-Weber (SW) potentials with several choices of parameters. We use a numerical algorithm in which the three-body part of the SW potential is decomposed into products of two-body potentials, thereby permitting the study of large systems. One choice of SW parameters agrees very well with the observed l-Ge structure factors. The diffusion coefficients D(T) at melting are found to be approximately 6.4×10-5 cm2/s for l-Si, in good agreement with previous calculations, and about 4.2×10-5 and 4.6×10-5 cm2/s for two models of l-Ge. In all cases, D(T) can be fitted to an activated temperature dependence, with activation energies Ed of about 0.42 eV for l-Si, and 0.32 or 0.26 eV for two models of l-Ge, as calculated from either the Einstein relation or from a Green-Kubo-type integration of the velocity autocorrelation function. D(T) for Si impurities in l-Ge is found to be very similar to the self-diffusion coefficient of l-Ge. We briefly discuss possible reasons why the SW potentials give D(T)'s substantially lower than ab initio predictions.

Semi-empirical long-term cycle life model coupled with an electrolyte depletion function for large-format graphite/LiFePO4 lithium-ion batteries

NASA Astrophysics Data System (ADS)

Park, Joonam; Appiah, Williams Agyei; Byun, Seoungwoo; Jin, Dahee; Ryou, Myung-Hyun; Lee, Yong Min

2017-10-01

To overcome the limitation of simple empirical cycle life models based on only equivalent circuits, we attempt to couple a conventional empirical capacity loss model with Newman's porous composite electrode model, which contains both electrochemical reaction kinetics and material/charge balances. In addition, an electrolyte depletion function is newly introduced to simulate a sudden capacity drop at the end of cycling, which is frequently observed in real lithium-ion batteries (LIBs). When simulated electrochemical properties are compared with experimental data obtained with 20 Ah-level graphite/LiFePO4 LIB cells, our semi-empirical model is sufficiently accurate to predict a voltage profile having a low standard deviation of 0.0035 V, even at 5C. Additionally, our model can provide broad cycle life color maps under different c-rate and depth-of-discharge operating conditions. Thus, this semi-empirical model with an electrolyte depletion function will be a promising platform to predict long-term cycle lives of large-format LIB cells under various operating conditions.

A genetic-algorithm approach for assessing the liquefaction potential of sandy soils

NASA Astrophysics Data System (ADS)

Sen, G.; Akyol, E.

2010-04-01

The determination of liquefaction potential is required to take into account a large number of parameters, which creates a complex nonlinear structure of the liquefaction phenomenon. The conventional methods rely on simple statistical and empirical relations or charts. However, they cannot characterise these complexities. Genetic algorithms are suited to solve these types of problems. A genetic algorithm-based model has been developed to determine the liquefaction potential by confirming Cone Penetration Test datasets derived from case studies of sandy soils. Software has been developed that uses genetic algorithms for the parameter selection and assessment of liquefaction potential. Then several estimation functions for the assessment of a Liquefaction Index have been generated from the dataset. The generated Liquefaction Index estimation functions were evaluated by assessing the training and test data. The suggested formulation estimates the liquefaction occurrence with significant accuracy. Besides, the parametric study on the liquefaction index curves shows a good relation with the physical behaviour. The total number of misestimated cases was only 7.8% for the proposed method, which is quite low when compared to another commonly used method.

Walking impairment in patients with multiple sclerosis: exercise training as a treatment option.

PubMed

Motl, Robert W; Goldman, Myla D; Benedict, Ralph H B

2010-11-16

Multiple sclerosis (MS) is a chronic disease of the central nervous system that culminates in the progression of physical and cognitive disability over time. Walking impairment is a ubiquitous feature of MS and a sentinel characteristic of the later or advanced stages of the disease. This paper presents a conceptual rationale along with empirical evidence for exercise training as a rehabilitation approach for managing walking impairment and improving walking function in persons with MS. Conceptually, MS is associated with a decrease in physical activity, which, in turn, can result in deconditioning across multiple domains of physiological functioning. The resulting deconditioning feeds back and further drives physical inactivity until a threshold is reached that likely initiates the progression of walking impairment in MS. Empirically, physical activity and exercise training have been associated with beneficial effects on walking function in persons with MS. This is based on cross-sectional, longitudinal, and experimental research that included diversity in the breadth of measures of walking, persons with MS, and exercise/physical activity characteristics. Of particular importance, future researchers might consider examining the combinatory effects of exercise training plus pharmacological agents on walking mobility in MS. Collectively, exercise training and physical activity might hold significant potential for the management of progressive mobility disability in MS.

Identification of potentially hazardous human gene products in GMO risk assessment.

PubMed

Bergmans, Hans; Logie, Colin; Van Maanen, Kees; Hermsen, Harm; Meredyth, Michelle; Van Der Vlugt, Cécile

2008-01-01

Genetically modified organisms (GMOs), e.g. viral vectors, could threaten the environment if by their release they spread hazardous gene products. Even in contained use, to prevent adverse consequences, viral vectors carrying genes from mammals or humans should be especially scrutinized as to whether gene products that they synthesize could be hazardous in their new context. Examples of such potentially hazardous gene products (PHGPs) are: protein toxins, products of dominant alleles that have a role in hereditary diseases, gene products and sequences involved in genome rearrangements, gene products involved in immunomodulation or with an endocrine function, gene products involved in apoptosis, activated proto-oncogenes. For contained use of a GMO that carries a construct encoding a PHGP, the precautionary principle dictates that safety measures should be applied on a "worst case" basis, until the risks of the specific case have been assessed. The potential hazard of cloned genes can be estimated before empirical data on the actual GMO become available. Preliminary data may be used to focus hazard identification and risk assessment. Both predictive and empirical data may also help to identify what further information is needed to assess the risk of the GMO. A two-step approach, whereby a PHGP is evaluated for its conceptual dangers, then checked by data bank searches, is delineated here.

Functional Connectivity’s Degenerate View of Brain Computation

PubMed Central

Giron, Alain; Rudrauf, David

2016-01-01

Brain computation relies on effective interactions between ensembles of neurons. In neuroimaging, measures of functional connectivity (FC) aim at statistically quantifying such interactions, often to study normal or pathological cognition. Their capacity to reflect a meaningful variety of patterns as expected from neural computation in relation to cognitive processes remains debated. The relative weights of time-varying local neurophysiological dynamics versus static structural connectivity (SC) in the generation of FC as measured remains unsettled. Empirical evidence features mixed results: from little to significant FC variability and correlation with cognitive functions, within and between participants. We used a unified approach combining multivariate analysis, bootstrap and computational modeling to characterize the potential variety of patterns of FC and SC both qualitatively and quantitatively. Empirical data and simulations from generative models with different dynamical behaviors demonstrated, largely irrespective of FC metrics, that a linear subspace with dimension one or two could explain much of the variability across patterns of FC. On the contrary, the variability across BOLD time-courses could not be reduced to such a small subspace. FC appeared to strongly reflect SC and to be partly governed by a Gaussian process. The main differences between simulated and empirical data related to limitations of DWI-based SC estimation (and SC itself could then be estimated from FC). Above and beyond the limited dynamical range of the BOLD signal itself, measures of FC may offer a degenerate representation of brain interactions, with limited access to the underlying complexity. They feature an invariant common core, reflecting the channel capacity of the network as conditioned by SC, with a limited, though perhaps meaningful residual variability. PMID:27736900

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.

Crafting the TALE: construction of a measure to assess the functions of autobiographical remembering.

PubMed

Bluck, Susan; Alea, Nicole

2011-07-01

Theory suggests that autobiographical remembering serves several functions. This research builds on previous empirical efforts (Bluck, Alea, Habermas, & Rubin, 2005) with the aim of constructing a brief, valid measure of three functions of autobiographical memory. Participants (N=306) completed 28 theoretically derived items concerning the frequency with which they use autobiographical memory to serve a variety of functions. To examine convergent and discriminant validity, participants rated their tendency to think about and talk about the past, and measures of future time orientation, self-concept clarity, and trait personality. Confirmatory factor analysis of the function items resulted in a respecified model with 15 items in three factors. The newly developed Thinking about Life Experiences scale (TALE) shows good internal consistency as well as convergent validity for three subscales: Self-Continuity, Social-Bonding, and Directing-Behaviour. Analyses demonstrate factorial equivalence across age and gender groups. Potential use and limitations of the TALE are discussed.

Molecular dynamics simulations of fluid cyclopropane with MP2/CBS-fitted intermolecular interaction potentials

NASA Astrophysics Data System (ADS)

Ho, Yen-Ching; Wang, Yi-Siang; Chao, Sheng D.

2017-08-01

Modeling fluid cycloalkanes with molecular dynamics simulations has proven to be a very challenging task partly because of lacking a reliable force field based on quantum chemistry calculations. In this paper, we construct an ab initio force field for fluid cyclopropane using the second-order Møller-Plesset perturbation theory. We consider 15 conformers of the cyclopropane dimer for the orientation sampling. Single-point energies at important geometries are calibrated by the coupled cluster with single, double, and perturbative triple excitation method. Dunning's correlation consistent basis sets (up to aug-cc-pVTZ) are used in extrapolating the interaction energies at the complete basis set limit. The force field parameters in a 9-site Lennard-Jones model are regressed by the calculated interaction energies without using empirical data. With this ab initio force field, we perform molecular dynamics simulations of fluid cyclopropane and calculate both the structural and dynamical properties. We compare the simulation results with those using an empirical force field and obtain a quantitative agreement for the detailed atom-wise radial distribution functions. The experimentally observed gross radial distribution function (extracted from the neutron scattering measurements) is well reproduced in our simulation. Moreover, the calculated self-diffusion coefficients and shear viscosities are in good agreement with the experimental data over a wide range of thermodynamic conditions. To the best of our knowledge, this is the first ab initio force field which is capable of competing with empirical force fields for simulating fluid cyclopropane.

Retrieving both phase and amplitude information of Green's functions by ambient seismic wave field cross-correlation: A case study with a limestone mine induced seismic event

NASA Astrophysics Data System (ADS)

Kwak, S.; Song, S. G.; Kim, G.; Shin, J. S.

2015-12-01

Recently many seismologists have paid attention to ambient seismic field, which is no more referred as noise and called as Earth's hum, but as useful signal to understand subsurface seismic velocity structure. It has also been demonstrated that empirical Green's functions can be constructed by retrieving both phase and amplitude information from ambient seismic field (Prieto and Beroza 2008). The constructed empirical Green's functions can be used to predict strong ground motions after focal depth and double-couple mechanism corrections (Denolle et al. 2013). They do not require detailed subsurface velocity model and intensive computation for ground motion simulation. In this study, we investigate the capability of predicting long period surface waves by the ambient seismic wave field with a seismic event of Mw 4.0, which occurred with a limestone mine collapse in South Korea on January 31, 2015. This limestone-mine event provides an excellent opportunity to test the efficiency of the ambient seismic wave field in retrieving both phase and amplitude information of Green's functions due to the single force mechanism of the collapse event. In other words, both focal depth and double-couple mechanism corrections are not required for this event. A broadband seismic station, which is about 5.4 km away from the mine event, is selected as a source station. Then surface waves retrieved from the ambient seismic wave field cross-correlation are compared with those generated by the event. Our preliminary results show some potential of the ambient seismic wave field in retrieving both phase and amplitude of Green's functions from a single force impulse source at the Earth's surface. More comprehensive analysis by increasing the time length of stacking may improve the results in further studies. We also aim to investigate the efficiency of retrieving the full empirical Green's functions with the 2007 Mw 4.6 Odaesan earthquake, which is one of the strongest earthquakes occurred in South Korea in the last decade.

Nonlinear experimental dye-doped nematic liquid crystal optical transmission spectra estimated by neural network empirical physical formulas

NASA Astrophysics Data System (ADS)

Yildiz, Nihat; San, Sait Eren; Köysal, Oğuz

2010-09-01

In this paper, two complementary objectives related to optical transmission spectra of nematic liquid crystals (NLCs) were achieved. First, at room temperature, for both pure and dye (DR9) doped E7 NLCs, the 10-250 W halogen lamp transmission spectra (wavelength 400-1200 nm) were measured at various bias voltages. Second, because the measured spectra were inherently highly nonlinear, it was difficult to construct explicit empirical physical formulas (EPFs) to employ as transmittance functions. To avoid this difficulty, layered feedforward neural networks (LFNNs) were used to construct explicit EPFs for these theoretically unknown nonlinear NLC transmittance functions. As we theoretically showed in a previous work, a LFNN, as an excellent nonlinear function approximator, is highly relevant to EPF construction. The LFNN-EPFs efficiently and consistently estimated both the measured and yet-to-be-measured nonlinear transmittance response values. The experimentally obtained doping ratio dependencies and applied bias voltage responses of transmittance were also confirmed by LFFN-EPFs. This clearly indicates that physical laws embedded in the physical data can be faithfully extracted by the suitable LFNNs. The extraordinary success achieved with LFNN here suggests two potential applications. First, although not attempted here, these LFNN-EPFs, by such mathematical operations as derivation, integration, minimization etc., can be used to obtain further transmittance related functions of NLCs. Second, for a given NLC response function, whose theoretical nonlinear functional form is yet unknown, a suitable experimental data based LFNN-EPF can be constructed to predict the yet-to-be-measured values.

Psychosocial functioning in the context of diagnosis: assessment and theoretical issues.

PubMed

Ro, Eunyoe; Clark, Lee Anna

2009-09-01

Psychosocial functioning is an important focus of attention in the revision of the Diagnostic and Statistical Manual of Mental Disorders. Researchers and clinicians are converging upon the opinion that psychometrically strong, comprehensive assessment of individuals' functioning is needed to characterize disorder fully. Also shared is the realization that existing theory and research in this domain have critical shortcomings. The authors urge that the field reexamine the empirical evidence and address theoretical issues to guide future development of the construct and its measurement. The authors first discuss several theoretical issues relevant to the conceptualization and assessment of functioning: (a) definitions of functioning, (b) the role of functioning in defining disorder, and (c) understanding functioning within environmental contexts. The authors then present data regarding empirical domains of psychosocial functioning and their interrelations. Self-reported data on multiple domains of psychosocial functioning were collected from 429 participants. Factor-analytic results (promax rotation) suggest a 4-factor structure of psychosocial functioning: Well-Being, Basic Functioning, Self-Mastery, and Interpersonal and Social Relationships. Finally, the authors propose an integration of theory and empirical findings, which they believe will better incorporate psychosocial functioning into future diagnostic systems. Copyright 2009 APA, all rights reserved.

Functional Measurement in the Field of Empirical Bioethics

ERIC Educational Resources Information Center

Mullet, Etienne; Sorum, Paul C.; Teysseire, Nathalie; Nann, Stephanie; Martinez, Guadalupe Elizabeth Morales; Ahmed, Ramadan; Kamble, Shanmukh; Olivari, Cecilia; Sastre, Maria Teresa Munoz

2012-01-01

We present, in a synthetic way, some of the main findings from five studies that were conducted in the field of empirical bioethics, using the Functional Measurement framework. These studies were about (a) the rationing of rare treatments, (b) adolescents' abortions, (c) end-of-life decision-making regarding damaged neonates, (d) end-of-life…

Implicit and Explicit Preference Structures in Models of Labor Supply.

ERIC Educational Resources Information Center

Dickinson, Jonathan

The study of labor supply is directed to a theoretical methodology under which the choice of the general functional form of the income-leisure preference structure may be regarded as an empirical question. The author has reviewed the common functional forms employed in empirical labor supply models and has characterized the inherent preference…

Empirical Studies of Interactions of Semantic Roles: The Agent and Patient in Mandarin Chinese

ERIC Educational Resources Information Center

Yue, Kun

2010-01-01

This dissertation investigates the interaction between form and function in Mandarin Chinese by empirically examining the interactions of core semantic roles (Agent and Patient) and the syntactic representation of those interactions in semantically transitive events. First, I demonstrate that syntactic structures and functions are intertwined with…

wACSF—Weighted atom-centered symmetry functions as descriptors in machine learning potentials

NASA Astrophysics Data System (ADS)

Gastegger, M.; Schwiedrzik, L.; Bittermann, M.; Berzsenyi, F.; Marquetand, P.

2018-06-01

We introduce weighted atom-centered symmetry functions (wACSFs) as descriptors of a chemical system's geometry for use in the prediction of chemical properties such as enthalpies or potential energies via machine learning. The wACSFs are based on conventional atom-centered symmetry functions (ACSFs) but overcome the undesirable scaling of the latter with an increasing number of different elements in a chemical system. The performance of these two descriptors is compared using them as inputs in high-dimensional neural network potentials (HDNNPs), employing the molecular structures and associated enthalpies of the 133 855 molecules containing up to five different elements reported in the QM9 database as reference data. A substantially smaller number of wACSFs than ACSFs is needed to obtain a comparable spatial resolution of the molecular structures. At the same time, this smaller set of wACSFs leads to a significantly better generalization performance in the machine learning potential than the large set of conventional ACSFs. Furthermore, we show that the intrinsic parameters of the descriptors can in principle be optimized with a genetic algorithm in a highly automated manner. For the wACSFs employed here, we find however that using a simple empirical parametrization scheme is sufficient in order to obtain HDNNPs with high accuracy.

Analyzing Tropical Waves Using the Parallel Ensemble Empirical Model Decomposition Method: Preliminary Results from Hurricane Sandy

NASA Technical Reports Server (NTRS)

Shen, Bo-Wen; Cheung, Samson; Li, Jui-Lin F.; Wu, Yu-ling

2013-01-01

In this study, we discuss the performance of the parallel ensemble empirical mode decomposition (EMD) in the analysis of tropical waves that are associated with tropical cyclone (TC) formation. To efficiently analyze high-resolution, global, multiple-dimensional data sets, we first implement multilevel parallelism into the ensemble EMD (EEMD) and obtain a parallel speedup of 720 using 200 eight-core processors. We then apply the parallel EEMD (PEEMD) to extract the intrinsic mode functions (IMFs) from preselected data sets that represent (1) idealized tropical waves and (2) large-scale environmental flows associated with Hurricane Sandy (2012). Results indicate that the PEEMD is efficient and effective in revealing the major wave characteristics of the data, such as wavelengths and periods, by sifting out the dominant (wave) components. This approach has a potential for hurricane climate study by examining the statistical relationship between tropical waves and TC formation.

Chimera states in brain networks: Empirical neural vs. modular fractal connectivity

NASA Astrophysics Data System (ADS)

Chouzouris, Teresa; Omelchenko, Iryna; Zakharova, Anna; Hlinka, Jaroslav; Jiruska, Premysl; Schöll, Eckehard

2018-04-01

Complex spatiotemporal patterns, called chimera states, consist of coexisting coherent and incoherent domains and can be observed in networks of coupled oscillators. The interplay of synchrony and asynchrony in complex brain networks is an important aspect in studies of both the brain function and disease. We analyse the collective dynamics of FitzHugh-Nagumo neurons in complex networks motivated by its potential application to epileptology and epilepsy surgery. We compare two topologies: an empirical structural neural connectivity derived from diffusion-weighted magnetic resonance imaging and a mathematically constructed network with modular fractal connectivity. We analyse the properties of chimeras and partially synchronized states and obtain regions of their stability in the parameter planes. Furthermore, we qualitatively simulate the dynamics of epileptic seizures and study the influence of the removal of nodes on the network synchronizability, which can be useful for applications to epileptic surgery.

An EQT-based cDFT approach for thermodynamic properties of confined fluid mixtures

NASA Astrophysics Data System (ADS)

Motevaselian, M. H.; Aluru, N. R.

2017-04-01

We present an empirical potential-based quasi-continuum theory (EQT) to predict the structure and thermodynamic properties of confined fluid mixtures. The central idea in the EQT is to construct potential energies that integrate important atomistic details into a continuum-based model such as the Nernst-Planck equation. The EQT potentials can be also used to construct the excess free energy functional, which is required for the grand potential in the classical density functional theory (cDFT). In this work, we use the EQT-based grand potential to predict various thermodynamic properties of a confined binary mixture of hydrogen and methane molecules inside graphene slit channels of different widths. We show that the EQT-cDFT predictions for the structure, surface tension, solvation force, and local pressure tensor profiles are in good agreement with the molecular dynamics simulations. Moreover, we study the effect of different bulk compositions and channel widths on the thermodynamic properties. Our results reveal that the composition of methane in the mixture can significantly affect the ordering of molecules and thermodynamic properties under confinement. In addition, we find that graphene is selective to methane molecules.

Marine benthic ecological functioning over decreasing taxonomic richness

NASA Astrophysics Data System (ADS)

Törnroos, Anna; Bonsdorff, Erik; Bremner, Julie; Blomqvist, Mats; Josefson, Alf B.; Garcia, Clement; Warzocha, Jan

2015-04-01

Alterations to ecosystem function due to reductions in species richness are predicted to increase as humans continue to affect the marine environment, especially in coastal areas, which serve as the interface between land and sea. The potential functional consequences due to reductions in species diversity have attracted considerable attention recently but little is known about the consequence of such loss in natural communities. We examined how the potential for function is affected by natural reductions in taxon richness using empirical (non-simulated) coastal marine benthic macrofaunal data from the Skagerrak-Baltic Sea region (N. Europe), where taxon richness decreases 25-fold, from 151 to 6 taxa. To estimate functional changes we defined multiple traits (10 traits and 51 categories) on which trait category richness, functional diversity (FD) and number of taxa per trait category were calculated. Our results show that decrease in taxon richness leads to an overall reduction in function but functional richness remains comparatively high even at the lowest level of taxon richness. Although the taxonomic reduction was sharp, up to 96% of total taxon richness, we identified both potential thresholds in functioning and subtler changes where function was maintained along the gradient. The functional changes were not only caused by reductions in taxa per trait category, some categories were maintained or even increased. Primarily, the reduction in species richness altered trait categories related to feeding, living and movement and thus potentially could have an effect on various ecosystem processes. This highlights the importance of recognising ecosystem multifunctionality, especially at low taxonomic richness. We also found that in this system rare species (singletons) did not stand for the functional complexities and changes. Our findings were consistent with theoretical and experimental predictions and suggest that a large proportion of the information about alterations of function is found in measures such as functional diversity and number of taxa per trait category.

Characterizing Attention with Predictive Network Models.

PubMed

Rosenberg, M D; Finn, E S; Scheinost, D; Constable, R T; Chun, M M

2017-04-01

Recent work shows that models based on functional connectivity in large-scale brain networks can predict individuals' attentional abilities. While being some of the first generalizable neuromarkers of cognitive function, these models also inform our basic understanding of attention, providing empirical evidence that: (i) attention is a network property of brain computation; (ii) the functional architecture that underlies attention can be measured while people are not engaged in any explicit task; and (iii) this architecture supports a general attentional ability that is common to several laboratory-based tasks and is impaired in attention deficit hyperactivity disorder (ADHD). Looking ahead, connectivity-based predictive models of attention and other cognitive abilities and behaviors may potentially improve the assessment, diagnosis, and treatment of clinical dysfunction. Copyright © 2017 Elsevier Ltd. All rights reserved.

Selecting Populations for Non-Analogous Climate Conditions Using Universal Response Functions: The Case of Douglas-Fir in Central Europe.

PubMed

Chakraborty, Debojyoti; Wang, Tongli; Andre, Konrad; Konnert, Monika; Lexer, Manfred J; Matulla, Christoph; Schueler, Silvio

2015-01-01

Identifying populations within tree species potentially adapted to future climatic conditions is an important requirement for reforestation and assisted migration programmes. Such populations can be identified either by empirical response functions based on correlations of quantitative traits with climate variables or by climate envelope models that compare the climate of seed sources and potential growing areas. In the present study, we analyzed the intraspecific variation in climate growth response of Douglas-fir planted within the non-analogous climate conditions of Central and continental Europe. With data from 50 common garden trials, we developed Universal Response Functions (URF) for tree height and mean basal area and compared the growth performance of the selected best performing populations with that of populations identified through a climate envelope approach. Climate variables of the trial location were found to be stronger predictors of growth performance than climate variables of the population origin. Although the precipitation regime of the population sources varied strongly none of the precipitation related climate variables of population origin was found to be significant within the models. Overall, the URFs explained more than 88% of variation in growth performance. Populations identified by the URF models originate from western Cascades and coastal areas of Washington and Oregon and show significantly higher growth performance than populations identified by the climate envelope approach under both current and climate change scenarios. The URFs predict decreasing growth performance at low and middle elevations of the case study area, but increasing growth performance on high elevation sites. Our analysis suggests that population recommendations based on empirical approaches should be preferred and population selections by climate envelope models without considering climatic constrains of growth performance should be carefully appraised before transferring populations to planting locations with novel or dissimilar climate.

Focal ratio degradation: a new perspective

NASA Astrophysics Data System (ADS)

Haynes, Dionne M.; Withford, Michael J.; Dawes, Judith M.; Haynes, Roger; Bland-Hawthorn, Joss

2008-07-01

We have developed an alternative FRD empirical model for the parallel laser beam technique which can accommodate contributions from both scattering and modal diffusion. It is consistent with scattering inducing a Lorentzian contribution and modal diffusion inducing a Gaussian contribution. The convolution of these two functions produces a Voigt function which is shown to better simulate the observed behavior of the FRD distribution and provides a greatly improved fit over the standard Gaussian fitting approach. The Voigt model can also be used to quantify the amount of energy displaced by FRD, therefore allowing astronomical instrument scientists to identify, quantify and potentially minimize the various sources of FRD, and optimise the fiber and instrument performance.

Evaluation of excitation functions of proton and deuteron induced reactions on enriched tellurium isotopes with special relevance to the production of iodine-124.

PubMed

Aslam, M N; Sudár, S; Hussain, M; Malik, A A; Shah, H A; Qaim, S M

2010-09-01

Cross-section data for the production of medically important radionuclide (124)I via five proton and deuteron induced reactions on enriched tellurium isotopes were evaluated. The nuclear model codes, STAPRE, EMPIRE and TALYS, were used for consistency checks of the experimental data. Recommended excitation functions were derived using a well-defined statistical procedure. Therefrom integral yields were calculated. The various production routes of (124)I were compared. Presently the (124)Te(p,n)(124)I reaction is the method of choice; however, the (125)Te(p,2n)(124)I reaction also appears to have great potential.

Generalized Constitutive-Based Theoretical and Empirical Models for Hot Working Behavior of Functionally Graded Steels

NASA Astrophysics Data System (ADS)

Vanini, Seyed Ali Sadough; Abolghasemzadeh, Mohammad; Assadi, Abbas

2013-07-01

Functionally graded steels with graded ferritic and austenitic regions including bainite and martensite intermediate layers produced by electroslag remelting have attracted much attention in recent years. In this article, an empirical model based on the Zener-Hollomon (Z-H) constitutive equation with generalized material constants is presented to investigate the effects of temperature and strain rate on the hot working behavior of functionally graded steels. Next, a theoretical model, generalized by strain compensation, is developed for the flow stress estimation of functionally graded steels under hot compression based on the phase mixture rule and boundary layer characteristics. The model is used for different strains and grading configurations. Specifically, the results for αβγMγ steels from empirical and theoretical models showed excellent agreement with those of experiments of other references within acceptable error.

Benchmarking test of empirical root water uptake models

NASA Astrophysics Data System (ADS)

dos Santos, Marcos Alex; de Jong van Lier, Quirijn; van Dam, Jos C.; Freire Bezerra, Andre Herman

2017-01-01

Detailed physical models describing root water uptake (RWU) are an important tool for the prediction of RWU and crop transpiration, but the hydraulic parameters involved are hardly ever available, making them less attractive for many studies. Empirical models are more readily used because of their simplicity and the associated lower data requirements. The purpose of this study is to evaluate the capability of some empirical models to mimic the RWU distribution under varying environmental conditions predicted from numerical simulations with a detailed physical model. A review of some empirical models used as sub-models in ecohydrological models is presented, and alternative empirical RWU models are proposed. All these empirical models are analogous to the standard Feddes model, but differ in how RWU is partitioned over depth or how the transpiration reduction function is defined. The parameters of the empirical models are determined by inverse modelling of simulated depth-dependent RWU. The performance of the empirical models and their optimized empirical parameters depends on the scenario. The standard empirical Feddes model only performs well in scenarios with low root length density R, i.e. for scenarios with low RWU compensation. For medium and high R, the Feddes RWU model cannot mimic properly the root uptake dynamics as predicted by the physical model. The Jarvis RWU model in combination with the Feddes reduction function (JMf) only provides good predictions for low and medium R scenarios. For high R, it cannot mimic the uptake patterns predicted by the physical model. Incorporating a newly proposed reduction function into the Jarvis model improved RWU predictions. Regarding the ability of the models to predict plant transpiration, all models accounting for compensation show good performance. The Akaike information criterion (AIC) indicates that the Jarvis (2010) model (JMII), with no empirical parameters to be estimated, is the best model. The proposed models are better in predicting RWU patterns similar to the physical model. The statistical indices point to them as the best alternatives for mimicking RWU predictions of the physical model.

Multi-scale pixel-based image fusion using multivariate empirical mode decomposition.

PubMed

Rehman, Naveed ur; Ehsan, Shoaib; Abdullah, Syed Muhammad Umer; Akhtar, Muhammad Jehanzaib; Mandic, Danilo P; McDonald-Maier, Klaus D

2015-05-08

A novel scheme to perform the fusion of multiple images using the multivariate empirical mode decomposition (MEMD) algorithm is proposed. Standard multi-scale fusion techniques make a priori assumptions regarding input data, whereas standard univariate empirical mode decomposition (EMD)-based fusion techniques suffer from inherent mode mixing and mode misalignment issues, characterized respectively by either a single intrinsic mode function (IMF) containing multiple scales or the same indexed IMFs corresponding to multiple input images carrying different frequency information. We show that MEMD overcomes these problems by being fully data adaptive and by aligning common frequency scales from multiple channels, thus enabling their comparison at a pixel level and subsequent fusion at multiple data scales. We then demonstrate the potential of the proposed scheme on a large dataset of real-world multi-exposure and multi-focus images and compare the results against those obtained from standard fusion algorithms, including the principal component analysis (PCA), discrete wavelet transform (DWT) and non-subsampled contourlet transform (NCT). A variety of image fusion quality measures are employed for the objective evaluation of the proposed method. We also report the results of a hypothesis testing approach on our large image dataset to identify statistically-significant performance differences.

Multi-Scale Pixel-Based Image Fusion Using Multivariate Empirical Mode Decomposition

PubMed Central

Rehman, Naveed ur; Ehsan, Shoaib; Abdullah, Syed Muhammad Umer; Akhtar, Muhammad Jehanzaib; Mandic, Danilo P.; McDonald-Maier, Klaus D.

2015-01-01

A novel scheme to perform the fusion of multiple images using the multivariate empirical mode decomposition (MEMD) algorithm is proposed. Standard multi-scale fusion techniques make a priori assumptions regarding input data, whereas standard univariate empirical mode decomposition (EMD)-based fusion techniques suffer from inherent mode mixing and mode misalignment issues, characterized respectively by either a single intrinsic mode function (IMF) containing multiple scales or the same indexed IMFs corresponding to multiple input images carrying different frequency information. We show that MEMD overcomes these problems by being fully data adaptive and by aligning common frequency scales from multiple channels, thus enabling their comparison at a pixel level and subsequent fusion at multiple data scales. We then demonstrate the potential of the proposed scheme on a large dataset of real-world multi-exposure and multi-focus images and compare the results against those obtained from standard fusion algorithms, including the principal component analysis (PCA), discrete wavelet transform (DWT) and non-subsampled contourlet transform (NCT). A variety of image fusion quality measures are employed for the objective evaluation of the proposed method. We also report the results of a hypothesis testing approach on our large image dataset to identify statistically-significant performance differences. PMID:26007714

Social implications arise in embodied music cognition research which can counter musicological “individualism”

PubMed Central

Moran, Nikki

2014-01-01

The agenda in music research that is broadly recognized as embodied music cognition has arrived hand-in-hand with a social interpretation of music, focusing on the real-world basis of its performance, and fostering an empirical approach to musician movement regarding the communicative function and potential of those movements. However, embodied cognition emerged from traditional cognitivism, which produced a body of scientific explanation of music-theoretic concepts. The analytical object of this corpus is based on the particular imagined encounter of a listener responding to an idealized “work.” Although this problem of essentialism has been identified within mainstream musicology, the lingering effects may spill over into interdisciplinary, empirical research. This paper defines the situation according to its legacy of individualism, and offers an alternative sketch of musical activity as performance event, a model that highlights the social interaction processes at the heart of musical behavior. I describe some recent empirical work based on interaction-oriented approaches, arguing that this particular focus – on the social interaction process itself – creates a distinctive and promising agenda for further research into embodied music cognition. PMID:25101011

Multi-Product Total Cost Functions for Higher Education: The Case of Chinese Research Universities

ERIC Educational Resources Information Center

Longlong, Hou; Fengliang, Li; Weifang, Min

2009-01-01

This paper empirically investigates the economies of scale and economies of scope for the Chinese research universities by employing the flexible fixed cost quadratic (FFCQ) function. The empirical results show that both economies of scale and economies of scope exist in the Chinese higher education system and support the common belief of…

Color and psychological functioning: a review of theoretical and empirical work

PubMed Central

Elliot, Andrew J.

2015-01-01

In the past decade there has been increased interest in research on color and psychological functioning. Important advances have been made in theoretical work and empirical work, but there are also important weaknesses in both areas that must be addressed for the literature to continue to develop apace. In this article, I provide brief theoretical and empirical reviews of research in this area, in each instance beginning with a historical background and recent advancements, and proceeding to an evaluation focused on weaknesses that provide guidelines for future research. I conclude by reiterating that the literature on color and psychological functioning is at a nascent stage of development, and by recommending patience and prudence regarding conclusions about theory, findings, and real-world application. PMID:25883578

Sanov and central limit theorems for output statistics of quantum Markov chains

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

Horssen, Merlijn van, E-mail: merlijn.vanhorssen@nottingham.ac.uk; Guţă, Mădălin, E-mail: madalin.guta@nottingham.ac.uk

2015-02-15

In this paper, we consider the statistics of repeated measurements on the output of a quantum Markov chain. We establish a large deviations result analogous to Sanov’s theorem for the multi-site empirical measure associated to finite sequences of consecutive outcomes of a classical stochastic process. Our result relies on the construction of an extended quantum transition operator (which keeps track of previous outcomes) in terms of which we compute moment generating functions, and whose spectral radius is related to the large deviations rate function. As a corollary to this, we obtain a central limit theorem for the empirical measure. Suchmore » higher level statistics may be used to uncover critical behaviour such as dynamical phase transitions, which are not captured by lower level statistics such as the sample mean. As a step in this direction, we give an example of a finite system whose level-1 (empirical mean) rate function is independent of a model parameter while the level-2 (empirical measure) rate is not.« less

Becoming who you are: An integrative review of self-determination theory and personality systems interactions theory.

PubMed

Koole, Sander L; Schlinkert, Caroline; Maldei, Tobias; Baumann, Nicola

2018-03-10

One of the enduring missions of personality science is to unravel what it takes to become a fully functioning person. In the present article, the authors address this matter from the perspectives of self-determination theory (SDT) and personality systems interactions (PSI) theory. SDT (a) is rooted in humanistic psychology; (b) has emphasized a first-person perspective on motivation and personality; (c) posits that the person, supported by the social environment, naturally moves toward growth through the satisfaction of basic psychological needs for autonomy, competence, and relatedness. PSI theory (a) is rooted in German volition psychology; (b) has emphasized a third-person perspective on motivation and personality; and (c) posits that a fully functioning person can form and enact difficult intentions and integrate new experiences, and that such competencies are facilitated by affect regulation. The authors review empirical support for SDT and PSI theory, their convergences and divergences, and how the theories bear on recent empirical research on internalization, vitality, and achievement flow. The authors conclude that SDT and PSI theory offer complementary insights into developing a person's full potential. © 2018 The Authors. Journal of Personality Published by Wiley Periodicals, Inc.

Undermining and Strengthening Social Networks through Network Modification

PubMed Central

Mellon, Jonathan; Yoder, Jordan; Evans, Daniel

2016-01-01

Social networks have well documented effects at the individual and aggregate level. Consequently it is often useful to understand how an attempt to influence a network will change its structure and consequently achieve other goals. We develop a framework for network modification that allows for arbitrary objective functions, types of modification (e.g. edge weight addition, edge weight removal, node removal, and covariate value change), and recovery mechanisms (i.e. how a network responds to interventions). The framework outlined in this paper helps both to situate the existing work on network interventions but also opens up many new possibilities for intervening in networks. In particular use two case studies to highlight the potential impact of empirically calibrating the objective function and network recovery mechanisms as well as showing how interventions beyond node removal can be optimised. First, we simulate an optimal removal of nodes from the Noordin terrorist network in order to reduce the expected number of attacks (based on empirically predicting the terrorist collaboration network from multiple types of network ties). Second, we simulate optimally strengthening ties within entrepreneurial ecosystems in six developing countries. In both cases we estimate ERGM models to simulate how a network will endogenously evolve after intervention. PMID:27703198

Undermining and Strengthening Social Networks through Network Modification.

PubMed

Mellon, Jonathan; Yoder, Jordan; Evans, Daniel

2016-10-05

Social networks have well documented effects at the individual and aggregate level. Consequently it is often useful to understand how an attempt to influence a network will change its structure and consequently achieve other goals. We develop a framework for network modification that allows for arbitrary objective functions, types of modification (e.g. edge weight addition, edge weight removal, node removal, and covariate value change), and recovery mechanisms (i.e. how a network responds to interventions). The framework outlined in this paper helps both to situate the existing work on network interventions but also opens up many new possibilities for intervening in networks. In particular use two case studies to highlight the potential impact of empirically calibrating the objective function and network recovery mechanisms as well as showing how interventions beyond node removal can be optimised. First, we simulate an optimal removal of nodes from the Noordin terrorist network in order to reduce the expected number of attacks (based on empirically predicting the terrorist collaboration network from multiple types of network ties). Second, we simulate optimally strengthening ties within entrepreneurial ecosystems in six developing countries. In both cases we estimate ERGM models to simulate how a network will endogenously evolve after intervention.

Undermining and Strengthening Social Networks through Network Modification

NASA Astrophysics Data System (ADS)

Mellon, Jonathan; Yoder, Jordan; Evans, Daniel

2016-10-01

Social networks have well documented effects at the individual and aggregate level. Consequently it is often useful to understand how an attempt to influence a network will change its structure and consequently achieve other goals. We develop a framework for network modification that allows for arbitrary objective functions, types of modification (e.g. edge weight addition, edge weight removal, node removal, and covariate value change), and recovery mechanisms (i.e. how a network responds to interventions). The framework outlined in this paper helps both to situate the existing work on network interventions but also opens up many new possibilities for intervening in networks. In particular use two case studies to highlight the potential impact of empirically calibrating the objective function and network recovery mechanisms as well as showing how interventions beyond node removal can be optimised. First, we simulate an optimal removal of nodes from the Noordin terrorist network in order to reduce the expected number of attacks (based on empirically predicting the terrorist collaboration network from multiple types of network ties). Second, we simulate optimally strengthening ties within entrepreneurial ecosystems in six developing countries. In both cases we estimate ERGM models to simulate how a network will endogenously evolve after intervention.

Autonomous Vehicles Require Socio-Political Acceptance—An Empirical and Philosophical Perspective on the Problem of Moral Decision Making

PubMed Central

Bergmann, Lasse T.; Schlicht, Larissa; Meixner, Carmen; König, Peter; Pipa, Gordon; Boshammer, Susanne; Stephan, Achim

2018-01-01

Autonomous vehicles, though having enormous potential, face a number of challenges. As a computer system interacting with society on a large scale and human beings in particular, they will encounter situations, which require moral assessment. What will count as right behavior in such situations depends on which factors are considered to be both morally justified and socially acceptable. In an empirical study we investigated what factors people recognize as relevant in driving situations. The study put subjects in several “dilemma” situations, which were designed to isolate different and potentially relevant factors. Subjects showed a surprisingly high willingness to sacrifice themselves to save others, took the age of potential victims in a crash into consideration and were willing to swerve onto a sidewalk if this saved more lives. The empirical insights are intended to provide a starting point for a discussion, ultimately yielding societal agreement whereby the empirical insights should be balanced with philosophical considerations. PMID:29541023

Autonomous Vehicles Require Socio-Political Acceptance-An Empirical and Philosophical Perspective on the Problem of Moral Decision Making.

PubMed

Bergmann, Lasse T; Schlicht, Larissa; Meixner, Carmen; König, Peter; Pipa, Gordon; Boshammer, Susanne; Stephan, Achim

2018-01-01

Autonomous vehicles, though having enormous potential, face a number of challenges. As a computer system interacting with society on a large scale and human beings in particular, they will encounter situations, which require moral assessment. What will count as right behavior in such situations depends on which factors are considered to be both morally justified and socially acceptable. In an empirical study we investigated what factors people recognize as relevant in driving situations. The study put subjects in several "dilemma" situations, which were designed to isolate different and potentially relevant factors. Subjects showed a surprisingly high willingness to sacrifice themselves to save others, took the age of potential victims in a crash into consideration and were willing to swerve onto a sidewalk if this saved more lives. The empirical insights are intended to provide a starting point for a discussion, ultimately yielding societal agreement whereby the empirical insights should be balanced with philosophical considerations.

A general intermolecular force field based on tight-binding quantum chemical calculations

NASA Astrophysics Data System (ADS)

Grimme, Stefan; Bannwarth, Christoph; Caldeweyher, Eike; Pisarek, Jana; Hansen, Andreas

2017-10-01

A black-box type procedure is presented for the generation of a molecule-specific, intermolecular potential energy function. The method uses quantum chemical (QC) information from our recently published extended tight-binding semi-empirical scheme (GFN-xTB) and can treat non-covalently bound complexes and aggregates with almost arbitrary chemical structure. The necessary QC information consists of the equilibrium structure, Mulliken atomic charges, charge centers of localized molecular orbitals, and also of frontier orbitals and orbital energies. The molecular pair potential includes model density dependent Pauli repulsion, penetration, as well as point charge electrostatics, the newly developed D4 dispersion energy model, Drude oscillators for polarization, and a charge-transfer term. Only one element-specific and about 20 global empirical parameters are needed to cover systems with nuclear charges up to radon (Z = 86). The method is tested for standard small molecule interaction energy benchmark sets where it provides accurate intermolecular energies and equilibrium distances. Examples for structures with a few hundred atoms including charged systems demonstrate the versatility of the approach. The method is implemented in a stand-alone computer code which enables rigid-body, global minimum energy searches for molecular aggregation or alignment.

SIMPLE estimate of the free energy change due to aliphatic mutations: superior predictions based on first principles.

PubMed

Bueno, Marta; Camacho, Carlos J; Sancho, Javier

2007-09-01

The bioinformatics revolution of the last decade has been instrumental in the development of empirical potentials to quantitatively estimate protein interactions for modeling and design. Although computationally efficient, these potentials hide most of the relevant thermodynamics in 5-to-40 parameters that are fitted against a large experimental database. Here, we revisit this longstanding problem and show that a careful consideration of the change in hydrophobicity, electrostatics, and configurational entropy between the folded and unfolded state of aliphatic point mutations predicts 20-30% less false positives and yields more accurate predictions than any published empirical energy function. This significant improvement is achieved with essentially no free parameters, validating past theoretical and experimental efforts to understand the thermodynamics of protein folding. Our first principle analysis strongly suggests that both the solute-solute van der Waals interactions in the folded state and the electrostatics free energy change of exposed aliphatic mutations are almost completely compensated by similar interactions operating in the unfolded ensemble. Not surprisingly, the problem of properly accounting for the solvent contribution to the free energy of polar and charged group mutations, as well as of mutations that disrupt the protein backbone remains open. 2007 Wiley-Liss, Inc.

Probability distribution functions for intermittent scrape-off layer plasma fluctuations

NASA Astrophysics Data System (ADS)

Theodorsen, A.; Garcia, O. E.

2018-03-01

A stochastic model for intermittent fluctuations in the scrape-off layer of magnetically confined plasmas has been constructed based on a super-position of uncorrelated pulses arriving according to a Poisson process. In the most common applications of the model, the pulse amplitudes are assumed exponentially distributed, supported by conditional averaging of large-amplitude fluctuations in experimental measurement data. This basic assumption has two potential limitations. First, statistical analysis of measurement data using conditional averaging only reveals the tail of the amplitude distribution to be exponentially distributed. Second, exponentially distributed amplitudes leads to a positive definite signal which cannot capture fluctuations in for example electric potential and radial velocity. Assuming pulse amplitudes which are not positive definite often make finding a closed form for the probability density function (PDF) difficult, even if the characteristic function remains relatively simple. Thus estimating model parameters requires an approach based on the characteristic function, not the PDF. In this contribution, the effect of changing the amplitude distribution on the moments, PDF and characteristic function of the process is investigated and a parameter estimation method using the empirical characteristic function is presented and tested on synthetically generated data. This proves valuable for describing intermittent fluctuations of all plasma parameters in the boundary region of magnetized plasmas.

Statistical microeconomics and commodity prices: theory and empirical results.

PubMed

Baaquie, Belal E

2016-01-13

A review is made of the statistical generalization of microeconomics by Baaquie (Baaquie 2013 Phys. A 392, 4400-4416. (doi:10.1016/j.physa.2013.05.008)), where the market price of every traded commodity, at each instant of time, is considered to be an independent random variable. The dynamics of commodity market prices is given by the unequal time correlation function and is modelled by the Feynman path integral based on an action functional. The correlation functions of the model are defined using the path integral. The existence of the action functional for commodity prices that was postulated to exist in Baaquie (Baaquie 2013 Phys. A 392, 4400-4416. (doi:10.1016/j.physa.2013.05.008)) has been empirically ascertained in Baaquie et al. (Baaquie et al. 2015 Phys. A 428, 19-37. (doi:10.1016/j.physa.2015.02.030)). The model's action functionals for different commodities has been empirically determined and calibrated using the unequal time correlation functions of the market commodity prices using a perturbation expansion (Baaquie et al. 2015 Phys. A 428, 19-37. (doi:10.1016/j.physa.2015.02.030)). Nine commodities drawn from the energy, metal and grain sectors are empirically studied and their auto-correlation for up to 300 days is described by the model to an accuracy of R(2)>0.90-using only six parameters. © 2015 The Author(s).

Teleconsultation in school settings: linking classroom teachers and behavior analysts through web-based technology.

PubMed

Frieder, Jessica E; Peterson, Stephanie M; Woodward, Judy; Crane, Jaelee; Garner, Marlane

2009-01-01

This paper describes a technically driven, collaborative approach to assessing the function of problem behavior using web-based technology. A case example is provided to illustrate the process used in this pilot project. A school team conducted a functional analysis with a child who demonstrated challenging behaviors in a preschool setting. Behavior analysts at a university setting provided the school team with initial workshop trainings, on-site visits, e-mail and phone communication, as well as live web-based feedback on functional analysis sessions. The school personnel implemented the functional analysis with high fidelity and scored the data reliably. Outcomes of the project suggest that there is great potential for collaboration via the use of web-based technologies for ongoing assessment and development of effective interventions. However, an empirical evaluation of this model should be conducted before wide-scale adoption is recommended.

An Analysis of Functional Communication Training as an Empirically Supported Treatment for Problem Behavior Displayed by Individuals with Intellectual Disabilities

ERIC Educational Resources Information Center

Kurtz, Patricia F.; Boelter, Eric W.; Jarmolowicz, David P.; Chin, Michelle D.; Hagopian, Louis P.

2011-01-01

This paper examines the literature on the use of functional communication training (FCT) as a treatment for problem behavior displayed by individuals with intellectual disabilities (ID). Criteria for empirically supported treatments developed by Divisions 12 and 16 of the American Psychological Association (Kratochwill & Stoiber, 2002; Task Force,…

Some special features of Wigner’s mass formula for nuclei

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

Nurmukhamedov, A. M., E-mail: fattah52@mail.ru

2014-12-15

Experimental data on anomalous values of the empirical function b(A) in Wigner’s mass formula are presented, the application of Student’s t criterion in experimentally proving the restoration of Wigner’s SU(4) symmetry in nuclei is validated, and a physical interpretation of the basic parameter of the empirical function a(A) in Wigner’s mass formula is given.

Empirical microeconomics action functionals

NASA Astrophysics Data System (ADS)

Baaquie, Belal E.; Du, Xin; Tanputraman, Winson

2015-06-01

A statistical generalization of microeconomics has been made in Baaquie (2013), where the market price of every traded commodity, at each instant of time, is considered to be an independent random variable. The dynamics of commodity market prices is modeled by an action functional-and the focus of this paper is to empirically determine the action functionals for different commodities. The correlation functions of the model are defined using a Feynman path integral. The model is calibrated using the unequal time correlation of the market commodity prices as well as their cubic and quartic moments using a perturbation expansion. The consistency of the perturbation expansion is verified by a numerical evaluation of the path integral. Nine commodities drawn from the energy, metal and grain sectors are studied and their market behavior is described by the model to an accuracy of over 90% using only six parameters. The paper empirically establishes the existence of the action functional for commodity prices that was postulated to exist in Baaquie (2013).

Vantage sensitivity: individual differences in response to positive experiences.

PubMed

Pluess, Michael; Belsky, Jay

2013-07-01

The notion that some people are more vulnerable to adversity as a function of inherent risk characteristics is widely embraced in most fields of psychology. This is reflected in the popularity of the diathesis-stress framework, which has received a vast amount of empirical support over the years. Much less effort has been directed toward the investigation of endogenous factors associated with variability in response to positive influences. One reason for the failure to investigate individual differences in response to positive experiences as a function of endogenous factors may be the absence of adequate theoretical frameworks. According to the differential-susceptibility hypothesis, individuals generally vary in their developmental plasticity regardless of whether they are exposed to negative or positive influences--a notion derived from evolutionary reasoning. On the basis of this now well-supported proposition, we advance herein the new concept of vantage sensitivity, reflecting variation in response to exclusively positive experiences as a function of individual endogenous characteristics. After distinguishing vantage sensitivity from theoretically related concepts of differential-susceptibility and resilience, we review some recent empirical evidence for vantage sensitivity featuring behavioral, physiological, and genetic factors as moderators of a wide range of positive experiences ranging from family environment and psychotherapy to educational intervention. Thereafter, we discuss genetic and environmental factors contributing to individual differences in vantage sensitivity, potential mechanisms underlying vantage sensitivity, and practical implications. 2013 APA, all rights reserved

Prediction of protein tertiary structure to low resolution: performance for a large and structurally diverse test set.

PubMed

Eyrich, V A; Standley, D M; Friesner, R A

1999-05-14

We report the tertiary structure predictions for 95 proteins ranging in size from 17 to 160 residues starting from known secondary structure. Predictions are obtained from global minimization of an empirical potential function followed by the application of a refined atomic overlap potential. The minimization strategy employed represents a variant of the Monte Carlo plus minimization scheme of Li and Scheraga applied to a reduced model of the protein chain. For all of the cases except beta-proteins larger than 75 residues, a native-like structure, usually 4-6 A root-mean-square deviation from the native, is located. For beta-proteins larger than 75 residues, the energy gap between native-like structures and the lowest energy structures produced in the simulation is large, so that low RMSD structures are not generated starting from an unfolded state. This is attributed to the lack of an explicit hydrogen bond term in the potential function, which we hypothesize is necessary to stabilize large assemblies of beta-strands. Copyright 1999 Academic Press.

A spatial model for a stream networks of Citarik River with the environmental variables: potential of hydrogen (PH) and temperature

NASA Astrophysics Data System (ADS)

Bachrudin, A.; Mohamed, N. B.; Supian, S.; Sukono; Hidayat, Y.

2018-03-01

Application of existing geostatistical theory of stream networks provides a number of interesting and challenging problems. Most of statistical tools in the traditional geostatistics have been based on a Euclidean distance such as autocovariance functions, but for stream data is not permissible since it deals with a stream distance. To overcome this autocovariance developed a model based on the distance the flow with using convolution kernel approach (moving average construction). Spatial model for a stream networks is widely used to monitor environmental on a river networks. In a case study of a river in province of West Java, the objective of this paper is to analyze a capability of a predictive on two environmental variables, potential of hydrogen (PH) and temperature using ordinary kriging. Several the empirical results show: (1) The best fit of autocovariance functions for temperature and potential hydrogen (ph) of Citarik River is linear which also yields the smallest root mean squared prediction error (RMSPE), (2) the spatial correlation values between the locations on upstream and on downstream of Citarik river exhibit decreasingly

A multiscale quasi-continuum theory to determine thermodynamic properties of fluid mixtures in nanochannels

NASA Astrophysics Data System (ADS)

Motevaselian, Mohammad Hossein; Mashayak, Sikandar Y.; Aluru, Narayana R.

2015-11-01

We present an empirical potential-based quasi-continuum theory (EQT) that seamlessly integrates the interatomic potentials into a continuum framework such as the Nernst-Planck equation. EQT is a simple and fast approach, which provides accurate predictions of potential of mean force (PMF) and density distribution of confined fluids at multiple length-scales, ranging from few Angstroms to macro meters. The EQT potentials can be used to construct the excess free energy functional in the classical density functional theory (cDFT). The combination of EQT and cDFT (EQT-cDFT), allows one to predict the thermodynamic properties of confined fluids. Recently, the EQT-cDFT framework was developed for single component LJ fluids confined in slit-like graphene channels. In this work, we extend the framework to confined LJ fluid mixtures and demonstrate it by simulating a mixture of methane and hydrogen molecules inside slit-like graphene channels. We show that the EQT-cDFT predictions for the structure of the confined fluid mixture compare well with the MD simulations. In addition, our results show that graphene nanochannels exhibit a selective adsorption of methane over hydrogen.

Towards a universal model for carbon dioxide uptake by plants

DOE PAGES

Wang, Han; Prentice, I. Colin; Keenan, Trevor F.; ...

2017-09-04

Gross primary production (GPP) - the uptake of carbon dioxide (CO 2) by leaves, and its conversion to sugars by photosynthesis - is the basis for life on land. Earth System Models (ESMs) incorporating the interactions of land ecosystems and climate are used to predict the future of the terrestrial sink for anthropogenic CO 2. ESMs require accurate representation of GPP. However, current ESMs disagree on how GPP responds to environmental variations, suggesting a need for a more robust theoretical framework for modelling. Here in this work, we focus on a key quantity for GPP, the ratio of leaf internalmore » to external CO 2 (χ). χ is tightly regulated and depends on environmental conditions, but is represented empirically and incompletely in today's models. We show that a simple evolutionary optimality hypothesis predicts specific quantitative dependencies of χ on temperature, vapour pressure deficit and elevation; and that these same dependencies emerge from an independent analysis of empirical χ values, derived from a worldwide dataset of >3,500 leaf stable carbon isotope measurements. A single global equation embodying these relationships then unifies the empirical light-use efficiency model with the standard model of C 3 photosynthesis, and successfully predicts GPP measured at eddy-covariance flux sites. This success is notable given the equation's simplicity and broad applicability across biomes and plant functional types. Finally, it provides a theoretical underpinning for the analysis of plant functional coordination across species and emergent properties of ecosystems, and a potential basis for the reformulation of the controls of GPP in next-generation ESMs.« less

Synchronization of motor unit firings: an epiphenomenon of firing rate characteristics not common inputs

PubMed Central

Kline, Joshua C.

2015-01-01

Synchronous motor unit firing instances have been attributed to anatomical inputs shared by motoneurons. Yet, there is a lack of empirical evidence confirming the notion that common inputs elicit synchronization under voluntary conditions. We tested this notion by measuring synchronization between motor unit action potential trains (MUAPTs) as their firing rates progressed within a contraction from a relatively low force level to a higher one. On average, the degree of synchronization decreased as the force increased. The common input notion provides no empirically supported explanation for the observed synchronization behavior. Therefore, we investigated a more probable explanation for synchronization. Our data set of 17,546 paired MUAPTs revealed that the degree of synchronization varies as a function of two characteristics of the motor unit firing rate: the similarity and the slope as a function of force. Both are measures of the excitation of the motoneurons. As the force generated by the muscle increases, the firing rate slope decreases, and the synchronization correspondingly decreases. Different muscles have motor units with different firing rate characteristics and display different amounts of synchronization. Although this association is not proof of causality, it consistently explains our observations and strongly suggests further investigation. So viewed, synchronization is likely an epiphenomenon, subject to countless unknown neural interactions. As such, synchronous firing instances may not be the product of a specific design and may not serve a specific physiological purpose. Our explanation for synchronization has the advantage of being supported by empirical evidence, whereas the common input does not. PMID:26490288

Synchronization of motor unit firings: an epiphenomenon of firing rate characteristics not common inputs.

PubMed

Kline, Joshua C; De Luca, Carlo J

2016-01-01

Synchronous motor unit firing instances have been attributed to anatomical inputs shared by motoneurons. Yet, there is a lack of empirical evidence confirming the notion that common inputs elicit synchronization under voluntary conditions. We tested this notion by measuring synchronization between motor unit action potential trains (MUAPTs) as their firing rates progressed within a contraction from a relatively low force level to a higher one. On average, the degree of synchronization decreased as the force increased. The common input notion provides no empirically supported explanation for the observed synchronization behavior. Therefore, we investigated a more probable explanation for synchronization. Our data set of 17,546 paired MUAPTs revealed that the degree of synchronization varies as a function of two characteristics of the motor unit firing rate: the similarity and the slope as a function of force. Both are measures of the excitation of the motoneurons. As the force generated by the muscle increases, the firing rate slope decreases, and the synchronization correspondingly decreases. Different muscles have motor units with different firing rate characteristics and display different amounts of synchronization. Although this association is not proof of causality, it consistently explains our observations and strongly suggests further investigation. So viewed, synchronization is likely an epiphenomenon, subject to countless unknown neural interactions. As such, synchronous firing instances may not be the product of a specific design and may not serve a specific physiological purpose. Our explanation for synchronization has the advantage of being supported by empirical evidence, whereas the common input does not. Copyright © 2016 the American Physiological Society.

Towards a universal model for carbon dioxide uptake by plants

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

Wang, Han; Prentice, I. Colin; Keenan, Trevor F.

Gross primary production (GPP) - the uptake of carbon dioxide (CO 2) by leaves, and its conversion to sugars by photosynthesis - is the basis for life on land. Earth System Models (ESMs) incorporating the interactions of land ecosystems and climate are used to predict the future of the terrestrial sink for anthropogenic CO 2. ESMs require accurate representation of GPP. However, current ESMs disagree on how GPP responds to environmental variations, suggesting a need for a more robust theoretical framework for modelling. Here in this work, we focus on a key quantity for GPP, the ratio of leaf internalmore » to external CO 2 (χ). χ is tightly regulated and depends on environmental conditions, but is represented empirically and incompletely in today's models. We show that a simple evolutionary optimality hypothesis predicts specific quantitative dependencies of χ on temperature, vapour pressure deficit and elevation; and that these same dependencies emerge from an independent analysis of empirical χ values, derived from a worldwide dataset of >3,500 leaf stable carbon isotope measurements. A single global equation embodying these relationships then unifies the empirical light-use efficiency model with the standard model of C 3 photosynthesis, and successfully predicts GPP measured at eddy-covariance flux sites. This success is notable given the equation's simplicity and broad applicability across biomes and plant functional types. Finally, it provides a theoretical underpinning for the analysis of plant functional coordination across species and emergent properties of ecosystems, and a potential basis for the reformulation of the controls of GPP in next-generation ESMs.« less

Policy responses to problematic video game use: A systematic review of current measures and future possibilities.

PubMed

Király, Orsolya; Griffiths, Mark D; King, Daniel L; Lee, Hae-Kook; Lee, Seung-Yup; Bányai, Fanni; Zsila, Ágnes; Takacs, Zsofia K; Demetrovics, Zsolt

2017-09-01

Background and aims Empirical research into problematic video game playing suggests that overuse might cause functional and psychological impairments for a minority of gamers. Therefore, the need for regulation in the case of video games (whether governmental or self-imposed) has arisen but has only been implemented in a few countries around the world, and predominantly in Asia. This paper provides a systematic review of current and potential policies addressing problematic gaming. Methods After conducting a systematic search in the areas of prevention, treatment, and policy measures relating to problematic Internet and video game use, papers were selected that targeted problematic gaming policies (N = 12; six in English and six in Korean). These papers served as the basis of this review. Results Policies were classified into three major groups: (i) policy measures limiting availability of video games (e.g., shutdown policy, fatigue system, and parental controls), (ii) measures aiming to reduce risk and harm (e.g., warning messages), and (iii) measures taken to provide help services for gamers. Beyond the attempt to classify the current and potential policy measures, the authors also tried to evaluate their efficiency theoretically and (if data were available) empirically. Discussion and conclusions Overall, it appears that although several steps have been taken to address problematic video game playing, most of these steps were not as effective as expected, or had not been evaluated empirically for efficacy. The reason for this may lie in the fact that the policies outlined only addressed or influenced specific aspects of the problem instead of using a more integrative approach.

Dispersion correction derived from first principles for density functional theory and Hartree-Fock theory.

PubMed

Guidez, Emilie B; Gordon, Mark S

2015-03-12

The modeling of dispersion interactions in density functional theory (DFT) is commonly performed using an energy correction that involves empirically fitted parameters for all atom pairs of the system investigated. In this study, the first-principles-derived dispersion energy from the effective fragment potential (EFP) method is implemented for the density functional theory (DFT-D(EFP)) and Hartree-Fock (HF-D(EFP)) energies. Overall, DFT-D(EFP) performs similarly to the semiempirical DFT-D corrections for the test cases investigated in this work. HF-D(EFP) tends to underestimate binding energies and overestimate intermolecular equilibrium distances, relative to coupled cluster theory, most likely due to incomplete accounting for electron correlation. Overall, this first-principles dispersion correction yields results that are in good agreement with coupled-cluster calculations at a low computational cost.

First Principle Predictions of Isotopic Shifts in H2O

NASA Technical Reports Server (NTRS)

Schwenke, David W.; Kwak, Dochan (Technical Monitor)

2002-01-01

We compute isotope independent first and second order corrections to the Born-Oppenheimer approximation for water and use them to predict isotopic shifts. For the diagonal correction, we use icMRCI wavefunctions and derivatives with respect to mass dependent, internal coordinates to generate the mass independent correction functions. For the non-adiabatic correction, we use scaled SCF/CIS wave functions and a generalization of the Handy method to obtain mass independent correction functions. We find that including the non-adiabatic correction gives significantly improved results compared to just including the diagonal correction when the Born-Oppenheimer potential energy surface is optimized for H2O-16. The agreement with experimental results for deuterium and tritium containing isotopes is nearly as good as our best empirical correction, however, the present correction is expected to be more reliable for higher, uncharacterized levels.

Interactions between Obsessional Symptoms and Interpersonal Ambivalences in Psychodynamic Therapy: An Empirical Case Study

PubMed Central

Cornelis, Shana; Desmet, Mattias; Van Nieuwenhove, Kimberly L. H. D.; Meganck, Reitske; Willemsen, Jochem; Inslegers, Ruth; Feyaerts, Jasper

2017-01-01

The classical symptom specificity hypothesis (Blatt, 1974) particularly associates obsessional symptoms to interpersonal behavior directed at autonomy and separation from others. Cross-sectional group research, however, has yielded inconsistent findings on this predicted association, and a previous empirical case study (Cornelis et al., in press; see Chapter 2) documented obsessional pathology to be rooted in profound ambivalences between autonomous and dependent interpersonal dynamics. Therefore, in the present empirical case study, concrete operationalizations of the classical symptom specificity hypothesis are contrasted to alternative hypotheses based on the observed complexities in Chapter 2. Dynamic associations between obsessional symptoms and interpersonal functioning is further explored, aiming at further contribution to theory building (i.e., through suggestions for potential hypothesis-refinement; Stiles, 2009). Similar to the first empirical case study (Chapter 1), Consensual Qualitative Research for Case studies is used to quantitatively and qualitatively describe the longitudinal, clinical interplay between obsessional symptoms and interpersonal dynamics throughout the process of supportive-expressive psychodynamic therapy. In line with findings from Chapter 1, findings reveal close associations between obsessions and interpersonal dynamics, and therapist interventions focusing on interpersonal conflicts are documented as related to interpersonal and symptomatic alterations. Observations predominantly accord to the ambivalence-hypothesis rather than to the classical symptom specificity hypothesis. Yet, meaningful differences are observed in concrete manifestations of interpersonal ambivalences within significant relationships. Findings are again discussed in light of conceptual and methodological considerations; and limitations and future research indications are addressed. PMID:28649214

Empirical likelihood inference in randomized clinical trials.

PubMed

Zhang, Biao

2017-01-01

In individually randomized controlled trials, in addition to the primary outcome, information is often available on a number of covariates prior to randomization. This information is frequently utilized to undertake adjustment for baseline characteristics in order to increase precision of the estimation of average treatment effects; such adjustment is usually performed via covariate adjustment in outcome regression models. Although the use of covariate adjustment is widely seen as desirable for making treatment effect estimates more precise and the corresponding hypothesis tests more powerful, there are considerable concerns that objective inference in randomized clinical trials can potentially be compromised. In this paper, we study an empirical likelihood approach to covariate adjustment and propose two unbiased estimating functions that automatically decouple evaluation of average treatment effects from regression modeling of covariate-outcome relationships. The resulting empirical likelihood estimator of the average treatment effect is as efficient as the existing efficient adjusted estimators 1 when separate treatment-specific working regression models are correctly specified, yet are at least as efficient as the existing efficient adjusted estimators 1 for any given treatment-specific working regression models whether or not they coincide with the true treatment-specific covariate-outcome relationships. We present a simulation study to compare the finite sample performance of various methods along with some results on analysis of a data set from an HIV clinical trial. The simulation results indicate that the proposed empirical likelihood approach is more efficient and powerful than its competitors when the working covariate-outcome relationships by treatment status are misspecified.

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.

Early Executive Function and Mathematics Relations: Correlation Does Not Ensure Concordance.

PubMed

Mazzocco, Michèle M M; Chan, Jenny Yun-Chen; Bock, Allison M

2017-01-01

In this chapter, we address one potentially overlooked component of the relation between executive function (EF) skills and early mathematics, a relation for which there is widespread empirical support. Evidence for this relation has, thus far, been largely correlational. Here we emphasize that because positive correlations do not guarantee concordance among all members of a sample or population, a small but meaningful number of children may either fare well in mathematics despite poor EF skills, or may have strong EF skills despite weak mathematics skills. We propose that attention to different profiles of discordance for EF and mathematics may help identify individualized learning needs for students at risk for mathematics difficulties and disabilities. © 2017 Elsevier Inc. All rights reserved.

Hydration of Caffeine at High Temperature by Neutron Scattering and Simulation Studies.

PubMed

Tavagnacco, L; Brady, J W; Bruni, F; Callear, S; Ricci, M A; Saboungi, M L; Cesàro, A

2015-10-22

The solvation of caffeine in water is examined with neutron diffraction experiments at 353 K. The experimental data, obtained by taking advantage of isotopic H/D substitution in water, were analyzed by empirical potential structure refinement (EPSR) in order to extract partial structure factors and site-site radial distribution functions. In parallel, molecular dynamics (MD) simulations were carried out to interpret the data and gain insight into the intermolecular interactions in the solutions and the solvation process. The results obtained with the two approaches evidence differences in the individual radial distribution functions, although both confirm the presence of caffeine stacks at this temperature. The two approaches point to different accessibility of water to the caffeine sites due to different stacking configurations.

Elliptical field-of-view PROPELLER imaging.

PubMed

Devaraj, Ajit; Pipe, James G

2009-09-01

Traditionally two-dimensional scans are designed to support an isotropic field-of-view (iFOV). When imaging elongated objects, significant savings in scan time can potentially be achieved by supporting an elliptical field-of-view (eFOV). This work presents an empirical closed-form solution to adapt the PROPELLER trajectory for an eFOV. The proposed solution is built on the geometry of the PROPELLER trajectory permitting the scan prescription and data reconstruction to remain largely similar to standard PROPELLER. The achieved FOV is experimentally validated by the point spread function (PSF) of a phantom scan. The details of potential savings in scan time and the signal-to-noise ratio (SNR) performance in comparison to iFOV scans for both phantom and in-vivo images are also described.

Semi-empirical and phenomenological instrument functions for the scanning tunneling microscope

NASA Astrophysics Data System (ADS)

Feuchtwang, T. E.; Cutler, P. H.; Notea, A.

1988-08-01

Recent progress in the development of a convenient algorithm for the determination of a quantitative local density of states (LDOS) of the sample, from data measured in the STM, is reviewd. It is argued that the sample LDOS strikes a good balance between the information content of a surface characteristic and effort required to obtain it experimentally. Hence, procedures to determine the sample LDOS as directly and as tip-model independently as possible are emphasized. The solution of the STM's "inverse" problem in terms of novel versions of the instrument (or Green) function technique is considered in preference to the well known, more direct solutions. Two types of instrument functions are considered: Approximations of the basic tip-instrument function obtained from the transfer Hamiltonian theory of the STM-STS. And, phenomenological instrument functions devised as a systematic scheme for semi-empirical first order corrections of "ideal" models. The instrument function, in this case, describes the corrections as the response of an independent component of the measuring apparatus inserted between the "ideal" instrument and the measured data. This linear response theory of measurement is reviewed and applied. A procedure for the estimation of the consistency of the model and the systematic errors due to the use of an approximate instrument function is presented. The independence of the instrument function techniques from explicit microscopic models of the tip is noted. The need for semi-empirical, as opposed to strictly empirical or analytical determination of the instrument function is discussed. The extension of the theory to the scanning tunneling spectrometer is noted, as well as its use in a theory of resolution.

Regional Morphology Analysis Package (RMAP): Empirical Orthogonal Function Analysis, Background and Examples

DTIC Science & Technology

2007-10-01

1984. Complex principal component analysis : Theory and examples. Journal of Climate and Applied Meteorology 23: 1660-1673. Hotelling, H. 1933...Sediments 99. ASCE: 2,566-2,581. Von Storch, H., and A. Navarra. 1995. Analysis of climate variability. Applications of statistical techniques. Berlin...ERDC TN-SWWRP-07-9 October 2007 Regional Morphology Empirical Analysis Package (RMAP): Orthogonal Function Analysis , Background and Examples by

Interactions between neighborhood characteristics and individual functional status in relation to disability among Québec urbanites.

PubMed

Philibert, Mathieu D; Pampalon, Robert; Hamel, Denis; Daniel, Mark

2013-10-01

Disability is conceived as a person-context interaction. Neighborhoods are among the contexts potentially influencing disability. It is thus expected that neighborhood characteristics will be associated with disability prevalence and that such associations will be moderated by individual-level functional status. Empirical research targeting the influences of features of urban environments is relatively rare. To evaluate the presence of contextual differences in disability prevalence and to assess the moderating role of individual functional status on the association between neighborhood characteristics and disability prevalence. Multi-level analyses of individual-level data obtained from the Canadian Community Health Survey and neighborhood-level data derived from the Canada census. A contextual component was observed in the variability of disability prevalence. Significant neighborhood-level differences in disability were found across levels of social deprivation. Evidence of person-place interaction was equivocal. The contextual component of the variability in disability prevalence offers potential for targeting interventions to neighborhoods. The pathway by which social structure is associated with disability prevalence requires further research. Analyses of particular functional limitations may enhance our understanding of the mechanisms by which socioenvironmental factors affect disability. Publicly available survey data on disability in the general Canadian population, while useful, has limitations with respect to estimating socioenvironmental correlates of disability and potential person-place interactions. Copyright © 2013 Elsevier Inc. All rights reserved.

Converging Paradigms: A Reflection on Parallel Theoretical Developments in Psychoanalytic Metapsychology and Empirical Dream Research.

PubMed

Schmelowszky, Ágoston

2016-08-01

In the last decades one can perceive a striking parallelism between the shifting perspective of leading representatives of empirical dream research concerning their conceptualization of dreaming and the paradigm shift within clinically based psychoanalytic metapsychology with respect to its theory on the significance of dreaming. In metapsychology, dreaming becomes more and more a central metaphor of mental functioning in general. The theories of Klein, Bion, and Matte-Blanco can be considered as milestones of this paradigm shift. In empirical dream research, the competing theories of Hobson and of Solms respectively argued for and against the meaningfulness of the dream-work in the functioning of the mind. In the meantime, empirical data coming from various sources seemed to prove the significance of dream consciousness for the development and maintenance of adaptive waking consciousness. Metapsychological speculations and hypotheses based on empirical research data seem to point in the same direction, promising for contemporary psychoanalytic practice a more secure theoretical base. In this paper the author brings together these diverse theoretical developments and presents conclusions regarding psychoanalytic theory and technique, as well as proposing an outline of an empirical research plan for testing the specificity of psychoanalysis in developing dream formation.

Stochastic Formalism for Thermally Driven Distribution Frontier: A Nonempirical Approach to the Potential Escape Problem

NASA Astrophysics Data System (ADS)

Akashi, Ryosuke; Nagornov, Yuri S.

2018-06-01

We develop a non-empirical scheme to search for the minimum-energy escape paths from the minima of the potential surface to unknown saddle points nearby. A stochastic algorithm is constructed to move the walkers up the surface through the potential valleys. This method employs only the local gradient and diagonal part of the Hessian matrix of the potential. An application to a two-dimensional model potential is presented to demonstrate the successful finding of the paths to the saddle points. The present scheme could serve as a starting point toward first-principles simulation of rare events across the potential basins free from empirical collective variables.

Training the Brain: Practical Applications of Neural Plasticity From the Intersection of Cognitive Neuroscience, Developmental Psychology, and Prevention Science

PubMed Central

Bryck, Richard L.; Fisher, Philip A.

2012-01-01

Prior researchers have shown that the brain has a remarkable ability for adapting to environmental changes. The positive effects of such neural plasticity include enhanced functioning in specific cognitive domains and shifts in cortical representation following naturally occurring cases of sensory deprivation; however, maladaptive changes in brain function and development owing to early developmental adversity and stress have also been well documented. Researchers examining enriched rearing environments in animals have revealed the potential for inducing positive brain plasticity effects and have helped to popularize methods for training the brain to reverse early brain deficits or to boost normal cognitive functioning. In this paper, two classes of empirically based methods of brain training in children are reviewed and critiqued: laboratory-based, mental process training paradigms and ecological interventions based upon neurocognitive conceptual models. Given the susceptibility of executive function disruption, special attention is paid to training programs that emphasize executive function enhancement. In addition, a third approach to brain training, aimed at tapping into compensatory processes, is postulated. Study results showing the effectiveness of this strategy in the field of neurorehabilitation and in terms of naturally occurring compensatory processing in human aging lend credence to the potential of this approach. PMID:21787037

Training the brain: practical applications of neural plasticity from the intersection of cognitive neuroscience, developmental psychology, and prevention science.

PubMed

Bryck, Richard L; Fisher, Philip A

2012-01-01

Prior researchers have shown that the brain has a remarkable ability for adapting to environmental changes. The positive effects of such neural plasticity include enhanced functioning in specific cognitive domains and shifts in cortical representation following naturally occurring cases of sensory deprivation; however, maladaptive changes in brain function and development owing to early developmental adversity and stress have also been well documented. Researchers examining enriched rearing environments in animals have revealed the potential for inducing positive brain plasticity effects and have helped to popularize methods for training the brain to reverse early brain deficits or to boost normal cognitive functioning. In this article, two classes of empirically based methods of brain training in children are reviewed and critiqued: laboratory-based, mental process training paradigms and ecological interventions based upon neurocognitive conceptual models. Given the susceptibility of executive function disruption, special attention is paid to training programs that emphasize executive function enhancement. In addition, a third approach to brain training, aimed at tapping into compensatory processes, is postulated. Study results showing the effectiveness of this strategy in the field of neurorehabilitation and in terms of naturally occurring compensatory processing in human aging lend credence to the potential of this approach. (PsycINFO Database Record (c) 2012 APA, all rights reserved).

Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method

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

Lutsker, V.; Niehaus, T. A., E-mail: thomas.niehaus@physik.uni-regensburg.de; Aradi, B.

2015-11-14

Bridging the gap between first principles methods and empirical schemes, the density functional based tight-binding method (DFTB) has become a versatile tool in predictive atomistic simulations over the past years. One of the major restrictions of this method is the limitation to local or gradient corrected exchange-correlation functionals. This excludes the important class of hybrid or long-range corrected functionals, which are advantageous in thermochemistry, as well as in the computation of vibrational, photoelectron, and optical spectra. The present work provides a detailed account of the implementation of DFTB for a long-range corrected functional in generalized Kohn-Sham theory. We apply themore » method to a set of organic molecules and compare ionization potentials and electron affinities with the original DFTB method and higher level theory. The new scheme cures the significant overpolarization in electric fields found for local DFTB, which parallels the functional dependence in first principles density functional theory (DFT). At the same time, the computational savings with respect to full DFT calculations are not compromised as evidenced by numerical benchmark data.« less

A study on some urban bus transport networks

NASA Astrophysics Data System (ADS)

Chen, Yong-Zhou; Li, Nan; He, Da-Ren

2007-03-01

In this paper, we present the empirical investigation results on the urban bus transport networks (BTNs) of four major cities in China. In BTN, nodes are bus stops. Two nodes are connected by an edge when the stops are serviced by a common bus route. The empirical results show that the degree distributions of BTNs take exponential function forms. Other two statistical properties of BTNs are also considered, and they are suggested as the distributions of so-called “the number of stops in a bus route” (represented by S) and “the number of bus routes a stop joins” (by R). The distributions of R also show exponential function forms, while the distributions of S follow asymmetric, unimodal functions. To explain these empirical results and attempt to simulate a possible evolution process of BTN, we introduce a model by which the analytic and numerical result obtained agrees well with the empirical facts. Finally, we also discuss some other possible evolution cases, where the degree distribution shows a power law or an interpolation between the power law and the exponential decay.

Tracer kinetics of forearm endothelial function: comparison of an empirical method and a quantitative modeling technique.

PubMed

Zhao, Xueli; Arsenault, Andre; Lavoie, Kim L; Meloche, Bernard; Bacon, Simon L

2007-01-01

Forearm Endothelial Function (FEF) is a marker that has been shown to discriminate patients with cardiovascular disease (CVD). FEF has been assessed using several parameters: the Rate of Uptake Ratio (RUR), EWUR (Elbow-to-Wrist Uptake Ratio) and EWRUR (Elbow-to-Wrist Relative Uptake Ratio). However, the modeling functions of FEF require more robust models. The present study was designed to compare an empirical method with quantitative modeling techniques to better estimate the physiological parameters and understand the complex dynamic processes. The fitted time activity curves of the forearms, estimating blood and muscle components, were assessed using both an empirical method and a two-compartment model. Although correlational analyses suggested a good correlation between the methods for RUR (r=.90) and EWUR (r=.79), but not EWRUR (r=.34), Altman-Bland plots found poor agreement between the methods for all 3 parameters. These results indicate that there is a large discrepancy between the empirical and computational method for FEF. Further work is needed to establish the physiological and mathematical validity of the 2 modeling methods.

Automation and cognition in air traffic control : an empirical investigation.

DOT National Transportation Integrated Search

1994-02-01

Several investigators have expressed concern that the imminent automation of air traffic control may have negative consequences on cognitive functioning, and ultimately on performance. We investigated these possibilities empirically by comparing norm...

Rate My Sleep: Examining the Information, Function, and Basis in Empirical Evidence Within Sleep Applications for Mobile Devices.

PubMed

Lee-Tobin, Peta A; Ogeil, Rowan P; Savic, Michael; Lubman, Dan I

2017-11-15

Sleep applications (apps) have proliferated in online spaces, but few studies have examined the validity of the information contained within the apps. This study aimed to examine the information and functions found within sleep apps, determine if the information is based on empirical evidence, and whether or not user ratings were affected by these factors. Sleep apps found in the Google Play store (n = 76) were coded using content analysis to examine the types of information, functions, and evidence base of each app. Only 32.9% of sleep apps contained empirical evidence supporting their claims, 15.8% contained clinical input, and 13.2% contained links to sleep literature. Apps also contained information on how sleep is affected by alcohol or drugs (23.7%), food (13.2%), daily activities (13.2), and stress (13.2%). A mean difference in average user rating was found between apps that contained at least one source of information compared those that did not. App user ratings were not associated with an app having multiple functions, or from an app drawing on multiple sources of evidence (except for sleep literature only). Last, there was a higher average user rating among apps that contained a sleep tip function. Sleep apps are increasingly popular, demonstrated by the large number of downloads in the Google Play store. Users favored apps that contained sleep tips; however, these tips and other information in the apps were generally not based on empirical evidence. Future research in the area of sleep apps should consider constructing sleep apps derived from empirical evidence and examining their effectiveness. © 2017 American Academy of Sleep Medicine

Explaining the heterogeneity of functional connectivity findings in multiple sclerosis: An empirically informed modeling study.

PubMed

Tewarie, Prejaas; Steenwijk, Martijn D; Brookes, Matthew J; Uitdehaag, Bernard M J; Geurts, Jeroen J G; Stam, Cornelis J; Schoonheim, Menno M

2018-06-01

To understand the heterogeneity of functional connectivity results reported in the literature, we analyzed the separate effects of grey and white matter damage on functional connectivity and networks in multiple sclerosis. For this, we employed a biophysical thalamo-cortical model consisting of interconnected cortical and thalamic neuronal populations, informed and amended by empirical diffusion MRI tractography data, to simulate functional data that mimic neurophysiological signals. Grey matter degeneration was simulated by decreasing within population connections and white matter degeneration by lowering between population connections, based on lesion predilection sites in multiple sclerosis. For all simulations, functional connectivity and functional network organization are quantified by phase synchronization and network integration, respectively. Modeling results showed that both cortical and thalamic grey matter damage induced a global increase in functional connectivity, whereas white matter damage induced an initially increased connectivity followed by a global decrease. Both white and especially grey matter damage, however, induced a decrease in network integration. These empirically informed simulations show that specific topology and timing of structural damage are nontrivial aspects in explaining functional abnormalities in MS. Insufficient attention to these aspects likely explains contradictory findings in multiple sclerosis functional imaging studies so far. © 2018 The Authors Human Brain Mapping Published by Wiley Periodicals, Inc.

Burst and inter-burst duration statistics as empirical test of long-range memory in the financial markets

NASA Astrophysics Data System (ADS)

Gontis, V.; Kononovicius, A.

2017-10-01

We address the problem of long-range memory in the financial markets. There are two conceptually different ways to reproduce power-law decay of auto-correlation function: using fractional Brownian motion as well as non-linear stochastic differential equations. In this contribution we address this problem by analyzing empirical return and trading activity time series from the Forex. From the empirical time series we obtain probability density functions of burst and inter-burst duration. Our analysis reveals that the power-law exponents of the obtained probability density functions are close to 3 / 2, which is a characteristic feature of the one-dimensional stochastic processes. This is in a good agreement with earlier proposed model of absolute return based on the non-linear stochastic differential equations derived from the agent-based herding model.

Inlet Guide Vane Wakes Including Rotor Effects

NASA Astrophysics Data System (ADS)

Johnston, R. T.; Fleeter, S.

2001-02-01

Fundamental experiments are described directed at the investigation of forcing functions generated by an inlet guide vane (IGV) row, including interactions with the downstream rotor, for application to turbomachine forced response design systems. The experiments are performed in a high-speed research fan facility comprised of an IGV row upstream of a rotor. IGV-rotor axial spacing is variable, with the IGV row able to be indexed circumferentially, thereby allowing measurements to be made across several IGV wakes. With an IGV relative Mach number of 0.29, measurements include the IGV wake pressure and velocity fields for three IGV-rotor axial spacings. The decay characteristics of the IGV wakes are compared to the Majjigi and Gliebe empirical correlations. After Fourier decomposition, a vortical-potential gust splitting analysis is implemented to determine the vortical and potential harmonic wake gust forcing functions both upstream and downstream of the rotor. Higher harmonics of the vortical gust component of the IGV wakes are found to decay at a uniform rate due to viscous diffusion.

Implementation and local calibration of the MEPDG transfer functions in Wyoming.

DOT National Transportation Integrated Search

2015-11-01

The Wyoming Department of Transportation (WYDOT) currently uses the empirical AASHTO Design for Design of : Pavement Structures as their standard pavement design procedure. WYDOT plans to transition to the Mechanistic : Empirical Pavement Design Guid...

Modified complementary ensemble empirical mode decomposition and intrinsic mode functions evaluation index for high-speed train gearbox fault diagnosis

NASA Astrophysics Data System (ADS)

Chen, Dongyue; Lin, Jianhui; Li, Yanping

2018-06-01

Complementary ensemble empirical mode decomposition (CEEMD) has been developed for the mode-mixing problem in Empirical Mode Decomposition (EMD) method. Compared to the ensemble empirical mode decomposition (EEMD), the CEEMD method reduces residue noise in the signal reconstruction. Both CEEMD and EEMD need enough ensemble number to reduce the residue noise, and hence it would be too much computation cost. Moreover, the selection of intrinsic mode functions (IMFs) for further analysis usually depends on experience. A modified CEEMD method and IMFs evaluation index are proposed with the aim of reducing the computational cost and select IMFs automatically. A simulated signal and in-service high-speed train gearbox vibration signals are employed to validate the proposed method in this paper. The results demonstrate that the modified CEEMD can decompose the signal efficiently with less computation cost, and the IMFs evaluation index can select the meaningful IMFs automatically.

Evaluation of theoretical and empirical water vapor sorption isotherm models for soils

NASA Astrophysics Data System (ADS)

Arthur, Emmanuel; Tuller, Markus; Moldrup, Per; de Jonge, Lis W.

2016-01-01

The mathematical characterization of water vapor sorption isotherms of soils is crucial for modeling processes such as volatilization of pesticides and diffusive and convective water vapor transport. Although numerous physically based and empirical models were previously proposed to describe sorption isotherms of building materials, food, and other industrial products, knowledge about the applicability of these functions for soils is noticeably lacking. We present an evaluation of nine models for characterizing adsorption/desorption isotherms for a water activity range from 0.03 to 0.93 based on measured data of 207 soils with widely varying textures, organic carbon contents, and clay mineralogy. In addition, the potential applicability of the models for prediction of sorption isotherms from known clay content was investigated. While in general, all investigated models described measured adsorption and desorption isotherms reasonably well, distinct differences were observed between physical and empirical models and due to the different degrees of freedom of the model equations. There were also considerable differences in model performance for adsorption and desorption data. While regression analysis relating model parameters and clay content and subsequent model application for prediction of measured isotherms showed promise for the majority of investigated soils, for soils with distinct kaolinitic and smectitic clay mineralogy predicted isotherms did not closely match the measurements.

Violent Crime in Post-Civil War Guatemala: Causes and Policy Implications

DTIC Science & Technology

2015-03-01

on field research and case studies in Honduras, Bolivia, and Argentina. Bailey’s Security Trap theory is comprehensive in nature and derived from... research question. The second phase uses empirical data and comparative case studies to validate or challenge selected arguments that potentially...Contextual relevancy, historical inference, Tools: Empirics and case conclusions empirical data studies Figme2. Sample Research Methodology E

Development of hypersonic engine seals: Flow effects of preload and engine pressures

NASA Technical Reports Server (NTRS)

Cai, Zhong; Mutharasan, Rajakkannu; Ko, Frank K.; Steinetz, Bruce M.

1993-01-01

A new type of engine seal is being developed to meet the needs of advanced hypersonic engines. A seal braided of emerging high temperature ceramic fibers comprised of a sheath-core construction was selected for study based on its low leakage rates. Flexible, low-leakage, high temperature seals are required to seal the movable engine panels of advanced ramjet-scramjet engines either preventing potentially dangerous leakage into backside engine cavities or limiting the purge coolant flow rates through the seals. To predict the leakage through these flexible, porous seal structures as a function of preload and engine pressures, new analytical flow models are required. An empirical leakage resistance/preload model is proposed to characterize the observed decrease in leakage with increasing preload. Empirically determined compression modulus and preload factor are used to correlate experimental leakage data for a wide range of seal architectures. Good agreement between measured and predicted values are observed over a range of engine pressures and seal preloads.

Empirical Analysis of the Photoelectrochemical Impedance Response of Hematite Photoanodes for Water Photo-oxidation.

PubMed

Klotz, Dino; Grave, Daniel A; Dotan, Hen; Rothschild, Avner

2018-03-15

Photoelectrochemical impedance spectroscopy (PEIS) is a useful tool for the characterization of photoelectrodes for solar water splitting. However, the analysis of PEIS spectra often involves a priori assumptions that might bias the results. This work puts forward an empirical method that analyzes the distribution of relaxation times (DRT), obtained directly from the measured PEIS spectra of a model hematite photoanode. By following how the DRT evolves as a function of control parameters such as the applied potential and composition of the electrolyte solution, we obtain unbiased insights into the underlying mechanisms that shape the photocurrent. In a subsequent step, we fit the data to a process-oriented equivalent circuit model (ECM) whose makeup is derived from the DRT analysis in the first step. This yields consistent quantitative trends of the dominant polarization processes observed. Our observations reveal a common step for the photo-oxidation reactions of water and H 2 O 2 in alkaline solution.

Computational ligand-based rational design: Role of conformational sampling and force fields in model development.

PubMed

Shim, Jihyun; Mackerell, Alexander D

2011-05-01

A significant number of drug discovery efforts are based on natural products or high throughput screens from which compounds showing potential therapeutic effects are identified without knowledge of the target molecule or its 3D structure. In such cases computational ligand-based drug design (LBDD) can accelerate the drug discovery processes. LBDD is a general approach to elucidate the relationship of a compound's structure and physicochemical attributes to its biological activity. The resulting structure-activity relationship (SAR) may then act as the basis for the prediction of compounds with improved biological attributes. LBDD methods range from pharmacophore models identifying essential features of ligands responsible for their activity, quantitative structure-activity relationships (QSAR) yielding quantitative estimates of activities based on physiochemical properties, and to similarity searching, which explores compounds with similar properties as well as various combinations of the above. A number of recent LBDD approaches involve the use of multiple conformations of the ligands being studied. One of the basic components to generate multiple conformations in LBDD is molecular mechanics (MM), which apply an empirical energy function to relate conformation to energies and forces. The collection of conformations for ligands is then combined with functional data using methods ranging from regression analysis to neural networks, from which the SAR is determined. Accordingly, for effective application of LBDD for SAR determinations it is important that the compounds be accurately modelled such that the appropriate range of conformations accessible to the ligands is identified. Such accurate modelling is largely based on use of the appropriate empirical force field for the molecules being investigated and the approaches used to generate the conformations. The present chapter includes a brief overview of currently used SAR methods in LBDD followed by a more detailed presentation of issues and limitations associated with empirical energy functions and conformational sampling methods.

Functional mixture regression.

PubMed

Yao, Fang; Fu, Yuejiao; Lee, Thomas C M

2011-04-01

In functional linear models (FLMs), the relationship between the scalar response and the functional predictor process is often assumed to be identical for all subjects. Motivated by both practical and methodological considerations, we relax this assumption and propose a new class of functional regression models that allow the regression structure to vary for different groups of subjects. By projecting the predictor process onto its eigenspace, the new functional regression model is simplified to a framework that is similar to classical mixture regression models. This leads to the proposed approach named as functional mixture regression (FMR). The estimation of FMR can be readily carried out using existing software implemented for functional principal component analysis and mixture regression. The practical necessity and performance of FMR are illustrated through applications to a longevity analysis of female medflies and a human growth study. Theoretical investigations concerning the consistent estimation and prediction properties of FMR along with simulation experiments illustrating its empirical properties are presented in the supplementary material available at Biostatistics online. Corresponding results demonstrate that the proposed approach could potentially achieve substantial gains over traditional FLMs.

Nonempirical Semilocal Free-Energy Density Functional for Matter under Extreme Conditions

DOE PAGES

Karasiev, Valentin V.; Dufty, James W.; Trickey, S. B.

2018-02-14

The potential for density functional calculations to predict the properties of matter under extreme conditions depends crucially upon having a non-empirical approximate free energy functional valid over a wide range of state conditions. Unlike the ground-state case, no such free-energy exchange- correlation (XC) functional exists. We remedy that with systematic construction of a generalized gradient approximation XC free-energy functional based on rigorous constraints, including the free energy gradient expansion. The new functional provides the correct temperature dependence in the slowly varying regime and the correct zero-T, high-T, and homogeneous electron gas limits. Application in Kohn-Sham calculations for hot electrons inmore » a static fcc Aluminum lattice demon- strates the combined magnitude of thermal and gradient effects handled by this functional. Its accuracy in the increasingly important warm dense matter regime is attested by excellent agreement of the calculated deuterium equation of state with reference path integral Monte Carlo results at intermediate and elevated temperatures and by low density Al calculations over a wide T range.« less

Nonempirical Semilocal Free-Energy Density Functional for Matter under Extreme Conditions

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

Karasiev, Valentin V.; Dufty, James W.; Trickey, S. B.

The potential for density functional calculations to predict the properties of matter under extreme conditions depends crucially upon having a non-empirical approximate free energy functional valid over a wide range of state conditions. Unlike the ground-state case, no such free-energy exchange- correlation (XC) functional exists. We remedy that with systematic construction of a generalized gradient approximation XC free-energy functional based on rigorous constraints, including the free energy gradient expansion. The new functional provides the correct temperature dependence in the slowly varying regime and the correct zero-T, high-T, and homogeneous electron gas limits. Application in Kohn-Sham calculations for hot electrons inmore » a static fcc Aluminum lattice demon- strates the combined magnitude of thermal and gradient effects handled by this functional. Its accuracy in the increasingly important warm dense matter regime is attested by excellent agreement of the calculated deuterium equation of state with reference path integral Monte Carlo results at intermediate and elevated temperatures and by low density Al calculations over a wide T range.« less

Dynamic response and transfer function of social systems: A neuro-inspired model of collective human activity patterns.

PubMed

Lymperopoulos, Ilias N

2017-10-01

The interaction of social networks with the external environment gives rise to non-stationary activity patterns reflecting the temporal structure and strength of exogenous influences that drive social dynamical processes far from an equilibrium state. Following a neuro-inspired approach, based on the dynamics of a passive neuronal membrane, and the firing rate dynamics of single neurons and neuronal populations, we build a state-of-the-art model of the collective social response to exogenous interventions. In this regard, we analyze online activity patterns with a view to determining the transfer function of social systems, that is, the dynamic relationship between external influences and the resulting activity. To this end, first we estimate the impulse response (Green's function) of collective activity, and then we show that the convolution of the impulse response with a time-varying external influence field accurately reproduces empirical activity patterns. To capture the dynamics of collective activity when the generating process is in a state of statistical equilibrium, we incorporate into the model a noisy input convolved with the impulse response function, thus precisely reproducing the fluctuations of stationary collective activity around a resting value. The outstanding goodness-of-fit of the model results to empirical observations, indicates that the model explains human activity patterns generated by time-dependent external influences in various socio-economic contexts. The proposed model can be used for inferring the temporal structure and strength of external influences, as well as the inertia of collective social activity. Furthermore, it can potentially predict social activity patterns. Copyright © 2017 Elsevier Ltd. All rights reserved.

Volatility in financial markets: stochastic models and empirical results

NASA Astrophysics Data System (ADS)

Miccichè, Salvatore; Bonanno, Giovanni; Lillo, Fabrizio; Mantegna, Rosario N.

2002-11-01

We investigate the historical volatility of the 100 most capitalized stocks traded in US equity markets. An empirical probability density function (pdf) of volatility is obtained and compared with the theoretical predictions of a lognormal model and of the Hull and White model. The lognormal model well describes the pdf in the region of low values of volatility whereas the Hull and White model better approximates the empirical pdf for large values of volatility. Both models fail in describing the empirical pdf over a moderately large volatility range.

Actions speak louder than words: An elaborated theoretical model of the social functions of self-injury and other harmful behaviors

PubMed Central

Nock, Matthew K.

2008-01-01

The question of why some people do things that are intentionally harmful to themselves continues to puzzle scientists, clinicians, and the public. Prior studies have demonstrated that one fairly extreme, direct form of self-harm, non-suicidal self-injury (NSSI), is maintained by both automatic (i.e., intrapersonal) as well as social (i.e., interpersonal) reinforcement. However, the majority of theoretical and empirical papers on this topic focus almost exclusively on the automatic functions. The purpose of this paper is to provide a more comprehensive analysis of the social functions of NSSI. Evidence is presented supporting the notion that NSSI is maintained by social reinforcement in at least a substantial minority of instances. Moreover, an elaborated theoretical model of the social functions of NSSI is outlined that proposes that this behavior represents a high intensity social signal used when less intense communication strategies fail (e.g., speaking, yelling, crying). The model further proposes that NSSI can serve not only as a signal of distress that is reinforced primarily by the caregiving behavior it elicits from others, but that it also can serve as a signal of strength and fitness that is reinforced by warding off potential threats (e.g., peer victimization), and in some cases can strengthen affiliation with others. Support for this theoretical model is drawn from diverse literatures including psychology, evolutionary biology, and cultural anthropology. The paper concludes with specific recommendations for empirical tests of the proposed model of the social functions of NSSI, as well as other harmful behaviors such as alcohol and drug use. PMID:19122893

Ab initio and empirical energy landscapes of (MgF2)n clusters (n = 3, 4).

PubMed

Neelamraju, S; Schön, J C; Doll, K; Jansen, M

2012-01-21

We explore the energy landscape of (MgF(2))(3) on both the empirical and ab initio level using the threshold algorithm. In order to determine the energy landscape and the dynamics of the trimer we investigate not only the stable isomers but also the barriers separating these isomers. Furthermore, we study the probability flows in order to estimate the stability of all the isomers found. We find that there is reasonable qualitative agreement between the ab initio and empirical potential, and important features such as sub-basins and energetic barriers follow similar trends. However, we observe that the energies are systematically different for the less compact clusters, when comparing empirical and ab initio energies. Since the underlying motivation of this work is to identify the possible clusters present in the gas phase during a low-temperature atom beam deposition synthesis of MgF(2), we employ the same procedure to additionally investigate the energy landscape of the tetramer. For this case, however, we use only the empirical potential.

Prediction of plant lncRNA by ensemble machine learning classifiers.

PubMed

Simopoulos, Caitlin M A; Weretilnyk, Elizabeth A; Golding, G Brian

2018-05-02

In plants, long non-protein coding RNAs are believed to have essential roles in development and stress responses. However, relative to advances on discerning biological roles for long non-protein coding RNAs in animal systems, this RNA class in plants is largely understudied. With comparatively few validated plant long non-coding RNAs, research on this potentially critical class of RNA is hindered by a lack of appropriate prediction tools and databases. Supervised learning models trained on data sets of mostly non-validated, non-coding transcripts have been previously used to identify this enigmatic RNA class with applications largely focused on animal systems. Our approach uses a training set comprised only of empirically validated long non-protein coding RNAs from plant, animal, and viral sources to predict and rank candidate long non-protein coding gene products for future functional validation. Individual stochastic gradient boosting and random forest classifiers trained on only empirically validated long non-protein coding RNAs were constructed. In order to use the strengths of multiple classifiers, we combined multiple models into a single stacking meta-learner. This ensemble approach benefits from the diversity of several learners to effectively identify putative plant long non-coding RNAs from transcript sequence features. When the predicted genes identified by the ensemble classifier were compared to those listed in GreeNC, an established plant long non-coding RNA database, overlap for predicted genes from Arabidopsis thaliana, Oryza sativa and Eutrema salsugineum ranged from 51 to 83% with the highest agreement in Eutrema salsugineum. Most of the highest ranking predictions from Arabidopsis thaliana were annotated as potential natural antisense genes, pseudogenes, transposable elements, or simply computationally predicted hypothetical protein. Due to the nature of this tool, the model can be updated as new long non-protein coding transcripts are identified and functionally verified. This ensemble classifier is an accurate tool that can be used to rank long non-protein coding RNA predictions for use in conjunction with gene expression studies. Selection of plant transcripts with a high potential for regulatory roles as long non-protein coding RNAs will advance research in the elucidation of long non-protein coding RNA function.

State of the art for ab initio vs empirical potentials for HeH+ (2e-), BeH+ (4e-), BeH (5e-), Li2 (6e-) and BH (6e-)

NASA Astrophysics Data System (ADS)

Dattani, Nike

For large internuclear distances, the potential energy between two atoms is known analytically, based on constants that are calculated from atomic ab initio rather than molecular ab initio. This analytic form can be built into models for molecular potentials that are fitted to spectroscopic data. Such empirical potentials constitute the most accurate molecular potentials known. For HeH+, and BeH+, the long-range form of the potential is based only on the polarizabilities for He and H respectively, for which we have included up to 4th order QED corrections. For BeH, the best ab initio potential matches all but one observed vibrational spacing to < 1 cm- accuracy, and for Li2 the discrepancy in the spacings is < 0.08 cm-1 for all vibrational levels. But experimental methods such as photoassociation require the absolute energies, not spacings, and these are still several in several cm-1 disagreement. So empirical potentials are still the only reliable way to predict energies for few-electron systems. We also give predictions for various unobserved ''halo nucleonic molecules'' containing the ''halo'' isotopes: 6,8He, 11Li, 11,14Be and 8 , 17 , 19B.

Calibration of the MEPDG transfer functions in Georgia : task order 2 report.

DOT National Transportation Integrated Search

2015-03-28

The Georgia Department of Transportation (GDOT) currently uses the empirical 1972 AASHTO Interim Guide for : Design of Pavement Structures as their standard pavement design procedure. However, GDOT plans to transition to the : Mechanistic Empirical P...

Pragmatic hydraulic theory predicts stomatal responses to climatic water deficits.

PubMed

Sperry, John S; Wang, Yujie; Wolfe, Brett T; Mackay, D Scott; Anderegg, William R L; McDowell, Nate G; Pockman, William T

2016-11-01

Ecosystem models have difficulty predicting plant drought responses, partially from uncertainty in the stomatal response to water deficits in soil and atmosphere. We evaluate a 'supply-demand' theory for water-limited stomatal behavior that avoids the typical scaffold of empirical response functions. The premise is that canopy water demand is regulated in proportion to threat to supply posed by xylem cavitation and soil drying. The theory was implemented in a trait-based soil-plant-atmosphere model. The model predicted canopy transpiration (E), canopy diffusive conductance (G), and canopy xylem pressure (P canopy ) from soil water potential (P soil ) and vapor pressure deficit (D). Modeled responses to D and P soil were consistent with empirical response functions, but controlling parameters were hydraulic traits rather than coefficients. Maximum hydraulic and diffusive conductances and vulnerability to loss in hydraulic conductance dictated stomatal sensitivity and hence the iso- to anisohydric spectrum of regulation. The model matched wide fluctuations in G and P canopy across nine data sets from seasonally dry tropical forest and piñon-juniper woodland with < 26% mean error. Promising initial performance suggests the theory could be useful in improving ecosystem models. Better understanding of the variation in hydraulic properties along the root-stem-leaf continuum will simplify parameterization. © 2016 The Authors. New Phytologist © 2016 New Phytologist Trust.

Forecasting inundation from debris flows that grow during travel, with application to the Oregon Coast Range, USA

USGS Publications Warehouse

Reid, Mark E.; Coe, Jeffrey A.; Brien, Dianne

2016-01-01

Many debris flows increase in volume as they travel downstream, enhancing their mobility and hazard. Volumetric growth can result from diverse physical processes, such as channel sediment entrainment, stream bank collapse, adjacent landsliding, hillslope erosion and rilling, and coalescence of multiple debris flows; incorporating these varied phenomena into physics-based debris-flow models is challenging. As an alternative, we embedded effects of debris-flow growth into an empirical/statistical approach to forecast potential inundation areas within digital landscapes in a GIS framework. Our approach used an empirical debris-growth function to account for the effects of growth phenomena. We applied this methodology to a debris-flow-prone area in the Oregon Coast Range, USA, where detailed mapping revealed areas of erosion and deposition along paths of debris flows that occurred during a large storm in 1996. Erosion was predominant in stream channels with slopes > 5°. Using pre- and post-event aerial photography, we derived upslope contributing area and channel-length growth factors. Our method reproduced the observed inundation patterns produced by individual debris flows; it also generated reproducible, objective potential inundation maps for entire drainage networks. These maps better matched observations than those using previous methods that focus on proximal or distal regions of a drainage network.

Real-World Cognitive—and Metacognitive—Dysfunction in Schizophrenia: A New Approach for Measuring (and Remediating) More “Right Stuff”

PubMed Central

Koren, Danny; Seidman, Larry J; Goldsmith, Morris; Harvey, Phillip D

2006-01-01

While the role of impaired cognition in accounting for functional outcome in schizophrenia is generally established by now, the overlap is far from complete. Moreover, little is known about the potential mechanisms that bridge between cognition and functional outcome. The aim of this article is to aid in closing this gap by presenting a novel, more ecologically valid approach for neuropsychological assessment. The new approach is motivated by the view that metacognitive processes of self-monitoring and self-regulation are fundamental determinants of competent functioning in the real world. The new approach incorporates experimental psychological concepts and paradigms used to study metacognition into current standard neuropsychological assessment procedures. Preliminary empirical data that support and demonstrate the utility of the new approach for assessment, as well as remediation efforts, in schizophrenia are presented and discussed. PMID:16397202

The atomic scale structure of CXV carbon: wide-angle x-ray scattering and modeling studies.

PubMed

Hawelek, L; Brodka, A; Dore, J C; Honkimaki, V; Burian, A

2013-11-13

The disordered structure of commercially available CXV activated carbon produced from finely powdered wood-based carbon has been studied using the wide-angle x-ray scattering technique, molecular dynamics and density functional theory simulations. The x-ray scattering data has been converted to the real space representation in the form of the pair correlation function via the Fourier transform. Geometry optimizations using classical molecular dynamics based on the reactive empirical bond order potential and density functional theory at the B3LYP/6-31g* level have been performed to generate nanoscale models of CXV carbon consistent with the experimental data. The final model of the structure comprises four chain-like and buckled graphitic layers containing a small percentage of four-fold coordinated atoms (sp(3) defects) in each layer. The presence of non-hexagonal rings in the atomic arrangement has been also considered.

The effects of trace impurities in coal-derived liquid fuels on deposition and accelerated high temperature corrosion of cast superalloys

NASA Technical Reports Server (NTRS)

Lowell, C. E.; Deadmore, D. J.; Santoro, G. J.; Kohl, F. J.

1981-01-01

The effects of trace metal impurities in coal-derived liquids on deposition, high temperature corrosion and fouling were examined. Alloys were burner rig tested from 800 to 1100 C and corrosion was evaluated as a function of potential impurities. Actual and doped fuel test were used to define an empirical life prediction equation. An evaluation of inhibitors to reduce or eliminate accelerated corrosion was made. Barium and strontium were found to limit attack. Intermittent application of the inhibitors or silicon additions were found to be effective techniques for controlling deposition without losing the inhibitor benefits. A computer program was used to predict the dew points and compositions of deposits. These predictions were confirmed in deposition test. The potential for such deposits to plug cooling holes of turbine airfoils was evaluated. Tests indicated that, while a potential problem exists, it strongly depended on minor impurity variations.

The relationship between intelligence and creativity: New support for the threshold hypothesis by means of empirical breakpoint detection

PubMed Central

Jauk, Emanuel; Benedek, Mathias; Dunst, Beate; Neubauer, Aljoscha C.

2013-01-01

The relationship between intelligence and creativity has been subject to empirical research for decades. Nevertheless, there is yet no consensus on how these constructs are related. One of the most prominent notions concerning the interplay between intelligence and creativity is the threshold hypothesis, which assumes that above-average intelligence represents a necessary condition for high-level creativity. While earlier research mostly supported the threshold hypothesis, it has come under fire in recent investigations. The threshold hypothesis is commonly investigated by splitting a sample at a given threshold (e.g., at 120 IQ points) and estimating separate correlations for lower and upper IQ ranges. However, there is no compelling reason why the threshold should be fixed at an IQ of 120, and to date, no attempts have been made to detect the threshold empirically. Therefore, this study examined the relationship between intelligence and different indicators of creative potential and of creative achievement by means of segmented regression analysis in a sample of 297 participants. Segmented regression allows for the detection of a threshold in continuous data by means of iterative computational algorithms. We found thresholds only for measures of creative potential but not for creative achievement. For the former the thresholds varied as a function of criteria: When investigating a liberal criterion of ideational originality (i.e., two original ideas), a threshold was detected at around 100 IQ points. In contrast, a threshold of 120 IQ points emerged when the criterion was more demanding (i.e., many original ideas). Moreover, an IQ of around 85 IQ points was found to form the threshold for a purely quantitative measure of creative potential (i.e., ideational fluency). These results confirm the threshold hypothesis for qualitative indicators of creative potential and may explain some of the observed discrepancies in previous research. In addition, we obtained evidence that once the intelligence threshold is met, personality factors become more predictive for creativity. On the contrary, no threshold was found for creative achievement, i.e. creative achievement benefits from higher intelligence even at fairly high levels of intellectual ability. PMID:23825884

The existential function of close relationships: introducing death into the science of love.

PubMed

Mikulincer, Mario; Florian, Victor; Hirschberger, Gilad

2003-01-01

Originally, terror management theory proposed two psychological mechanisms in dealing with the terror of death awareness-cultural worldview validation and self-esteem enhancement. In this article, we would like to promote the idea of close relationships as an additional death-anxiety buffering mechanism and review a growing body of empirical data that support this contention. Based on a comprehensive analysis of the sociocultural and personal functions of close relationships, we formulate two basic hypotheses that have received empirical support in a series of experimental studies. First, death reminders heighten the motivation to form and maintain close relationships. Second, the maintenance of close relationships provides a symbolic shield against the terror of death, whereas the breaking of close relationships results in an upsurge of death awareness. In addition, we present empirical evidence supporting the possibility that close relationships function as a related yet separate mechanism from the self-esteem and cultural worldview defenses.

The detailed balance requirement and general empirical formalisms for continuum absorption

NASA Technical Reports Server (NTRS)

Ma, Q.; Tipping, R. H.

1994-01-01

Two general empirical formalisms are presented for the spectral density which take into account the deviations from the Lorentz line shape in the wing regions of resonance lines. These formalisms satisfy the detailed balance requirement. Empirical line shape functions, which are essential to provide the continuum absorption at different temperatures in various frequency regions for atmospheric transmission codes, can be obtained by fitting to experimental data.

Causal diagrams for empirical legal research: a methodology for identifying causation, avoiding bias and interpreting results

PubMed Central

VanderWeele, Tyler J.; Staudt, Nancy

2014-01-01

In this paper we introduce methodology—causal directed acyclic graphs—that empirical researchers can use to identify causation, avoid bias, and interpret empirical results. This methodology has become popular in a number of disciplines, including statistics, biostatistics, epidemiology and computer science, but has yet to appear in the empirical legal literature. Accordingly we outline the rules and principles underlying this new methodology and then show how it can assist empirical researchers through both hypothetical and real-world examples found in the extant literature. While causal directed acyclic graphs are certainly not a panacea for all empirical problems, we show they have potential to make the most basic and fundamental tasks, such as selecting covariate controls, relatively easy and straightforward. PMID:25685055

Modified free volume theory of self-diffusion and molecular theory of shear viscosity of liquid carbon dioxide.

PubMed

Nasrabad, Afshin Eskandari; Laghaei, Rozita; Eu, Byung Chan

2005-04-28

In previous work on the density fluctuation theory of transport coefficients of liquids, it was necessary to use empirical self-diffusion coefficients to calculate the transport coefficients (e.g., shear viscosity of carbon dioxide). In this work, the necessity of empirical input of the self-diffusion coefficients in the calculation of shear viscosity is removed, and the theory is thus made a self-contained molecular theory of transport coefficients of liquids, albeit it contains an empirical parameter in the subcritical regime. The required self-diffusion coefficients of liquid carbon dioxide are calculated by using the modified free volume theory for which the generic van der Waals equation of state and Monte Carlo simulations are combined to accurately compute the mean free volume by means of statistical mechanics. They have been computed as a function of density along four different isotherms and isobars. A Lennard-Jones site-site interaction potential was used to model the molecular carbon dioxide interaction. The density and temperature dependence of the theoretical self-diffusion coefficients are shown to be in excellent agreement with experimental data when the minimum critical free volume is identified with the molecular volume. The self-diffusion coefficients thus computed are then used to compute the density and temperature dependence of the shear viscosity of liquid carbon dioxide by employing the density fluctuation theory formula for shear viscosity as reported in an earlier paper (J. Chem. Phys. 2000, 112, 7118). The theoretical shear viscosity is shown to be robust and yields excellent density and temperature dependence for carbon dioxide. The pair correlation function appearing in the theory has been computed by Monte Carlo simulations.

Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

PubMed Central

Christensen, Anders S.; Elstner, Marcus; Cui, Qiang

2015-01-01

Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular interaction energies are also underestimated, especially for intermolecular interactions involving charged species. In this work, the third-order self-consistent charge density functional tight-binding method (DFTB3) is augmented with an auxiliary response density using the chemical-potential equalization (CPE) method and an empirical dispersion correction (D3). The parameters in the CPE and D3 models are fitted to high-level CCSD(T) reference interaction energies for a broad range of chemical species, as well as dipole moments calculated at the DFT level; the impact of including polarizabilities of molecules in the parameterization is also considered. Parameters for the elements H, C, N, O, and S are presented. The Root Mean Square Deviation (RMSD) interaction energy is improved from 6.07 kcal/mol to 1.49 kcal/mol for interactions with one charged species, whereas the RMSD is improved from 5.60 kcal/mol to 1.73 for a set of 9 salt bridges, compared to uncorrected DFTB3. For large water clusters and complexes that are dominated by dispersion interactions, the already satisfactory performance of the DFTB3-D3 model is retained; polarizabilities of neutral molecules are also notably improved. Overall, the CPE extension of DFTB3-D3 provides a more balanced description of different types of non-covalent interactions than Neglect of Diatomic Differential Overlap type of semi-empirical methods (e.g., PM6-D3H4) and PBE-D3 with modest basis sets. PMID:26328834

Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

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

Christensen, Anders S., E-mail: andersx@chem.wisc.edu, E-mail: cui@chem.wisc.edu; Cui, Qiang, E-mail: andersx@chem.wisc.edu, E-mail: cui@chem.wisc.edu; Elstner, Marcus

Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular interaction energies are also underestimated, especially for intermolecular interactions involving charged species. In this work, the third-order self-consistent charge density functional tight-binding method (DFTB3) is augmented with an auxiliary response density using the chemical-potential equalization (CPE) method and an empirical dispersion correction (D3). The parameters in the CPE and D3 models are fitted to high-level CCSD(T) reference interaction energies for a broad range of chemical species, as well as dipole moments calculatedmore » at the DFT level; the impact of including polarizabilities of molecules in the parameterization is also considered. Parameters for the elements H, C, N, O, and S are presented. The Root Mean Square Deviation (RMSD) interaction energy is improved from 6.07 kcal/mol to 1.49 kcal/mol for interactions with one charged species, whereas the RMSD is improved from 5.60 kcal/mol to 1.73 for a set of 9 salt bridges, compared to uncorrected DFTB3. For large water clusters and complexes that are dominated by dispersion interactions, the already satisfactory performance of the DFTB3-D3 model is retained; polarizabilities of neutral molecules are also notably improved. Overall, the CPE extension of DFTB3-D3 provides a more balanced description of different types of non-covalent interactions than Neglect of Diatomic Differential Overlap type of semi-empirical methods (e.g., PM6-D3H4) and PBE-D3 with modest basis sets.« less

An empirical approach for estimating stress-coupling lengths for marine-terminating glaciers

USGS Publications Warehouse

Enderlin, Ellyn; Hamilton, Gordon S.; O'Neel, Shad; Bartholomaus, Timothy C.; Morlighem, Mathieu; Holt, John W.

2016-01-01

Here we present a new empirical method to estimate the SCL for marine-terminating glaciers using high-resolution observations. We use the empirically-determined periodicity in resistive stress oscillations as a proxy for the SCL. Application of our empirical method to two well-studied tidewater glaciers (Helheim Glacier, SE Greenland, and Columbia Glacier, Alaska, USA) demonstrates that SCL estimates obtained using this approach are consistent with theory (i.e., can be parameterized as a function of the ice thickness) and with prior, independent SCL estimates. In order to accurately resolve stress variations, we suggest that similar empirical stress-coupling parameterizations be employed in future analyses of glacier dynamics.

Alternative Approaches to Evaluation in Empirical Microeconomics

ERIC Educational Resources Information Center

Blundell, Richard; Dias, Monica Costa

2009-01-01

This paper reviews some of the most popular policy evaluation methods in empirical microeconomics: social experiments, natural experiments, matching, instrumental variables, discontinuity design, and control functions. It discusses identification of traditionally used average parameters and more complex distributional parameters. The adequacy,…

Warm thanks: gratitude expression facilitates social affiliation in new relationships via perceived warmth.

PubMed

Williams, Lisa A; Bartlett, Monica Y

2015-02-01

Recent theorizing on the nature and function of gratitude (the find-remind-and-bind theory; Algoe, 2012) stipulates that expressing gratitude should serve to alert previously unacquainted peers to the potential for a high-quality social bond (i.e., a find function). Although the logic of this premise is supported by extant research, it has not, as yet, been tested empirically. In the current study, participants received a note from a previously unacquainted peer that contained an expression of gratitude (or did not) with regard to prior benefits provided by the participant. After providing ratings of the peer and ostensibly completing the study, participants were given an opportunity to spontaneously give their contact information to the peer, which served as a behavioral measure of affiliation. In line with the proposed find function of gratitude expressions, recipients of expressions of gratitude were more likely to extend the effort to continue the relationship with the novel peer by providing that peer with a means to contact them. This experiment also provided evidence that perceptions of interpersonal warmth (e.g., friendliness, thoughtfulness) serve as the mechanism via which gratitude expressions facilitate affiliation: insofar as gratitude expressions signaled interpersonal warmth of the expresser, they prompted investment in the burgeoning social bond. As such, these findings provide the first empirical evidence regarding 1 of the 3 central premises of the find-remind-and-bind theory of gratitude (Algoe, 2012) in the context of novel relationships. PsycINFO Database Record (c) 2015 APA, all rights reserved.

Hypnosis Treatment of Gastrointestinal Disorders: A Comprehensive Review of the Empirical Evidence.

PubMed

Palsson, Olafur S

2015-10-01

Hypnotherapy has been investigated for 30 years as a treatment for gastrointestinal (GI) disorders. There are presently 35 studies in the published empirical literature, including 17 randomized controlled trials (RCTs) that have assessed clinical outcomes of such treatment. This body of research is reviewed comprehensively in this article. Twenty-four of the studies have tested hypnotherapy for adult irritable bowel syndrome (IBS) and 5 have focused on IBS or abdominal pain in children. All IBS hypnotherapy studies have reported significant improvement in gastrointestinal symptoms, and 7 out of 10 RCTs in adults and all 3 RCTs in pediatric patient samples found superior outcomes for hypnosis compared to control groups. Collectively this body of research shows unequivocally that for both adults and children with IBS, hypnosis treatment is highly efficacious in reducing bowel symptoms and can offer lasting and substantial symptom relief for a large proportion of patients who do not respond adequately to usual medical treatment approaches. For other GI disorders the evidence is more limited, but preliminary indications of therapeutic potential can be seen in the single randomized controlled trials published to date on hypnotherapy for functional dyspepsia, functional chest pain, and ulcerative colitis. Further controlled hypnotherapy trials in those three disorders should be a high priority. The mechanisms underlying the impact of hypnosis on GI problems are still unclear, but findings from a number of studies suggest that they involve both modulation of gut functioning and changes in the brain's handling of sensory signals from the GI tract.

Error estimates for (semi-)empirical dispersion terms and large biomacromolecules.

PubMed

Korth, Martin

2013-10-14

The first-principles modeling of biomaterials has made tremendous advances over the last few years with the ongoing growth of computing power and impressive developments in the application of density functional theory (DFT) codes to large systems. One important step forward was the development of dispersion corrections for DFT methods, which account for the otherwise neglected dispersive van der Waals (vdW) interactions. Approaches at different levels of theory exist, with the most often used (semi-)empirical ones based on pair-wise interatomic C6R(-6) terms. Similar terms are now also used in connection with semiempirical QM (SQM) methods and density functional tight binding methods (SCC-DFTB). Their basic structure equals the attractive term in Lennard-Jones potentials, common to most force field approaches, but they usually use some type of cutoff function to make the mixing of the (long-range) dispersion term with the already existing (short-range) dispersion and exchange-repulsion effects from the electronic structure theory methods possible. All these dispersion approximations were found to perform accurately for smaller systems, but error estimates for larger systems are very rare and completely missing for really large biomolecules. We derive such estimates for the dispersion terms of DFT, SQM and MM methods using error statistics for smaller systems and dispersion contribution estimates for the PDBbind database of protein-ligand interactions. We find that dispersion terms will usually not be a limiting factor for reaching chemical accuracy, though some force fields and large ligand sizes are problematic.

Nocebo and the potential harm of 'high risk' labelling: a scoping review.

PubMed

Symon, Andrew; Williams, Brian; Adelasoye, Qadir A; Cheyne, Helen

2015-07-01

A discussion of the existence, prevalence and characteristics of the nocebo effect in health care. There is increasing but inconsistent evidence for nocebo effects (the opposite of placebo). Causal mechanisms are believed to be similar to placebo (negative effects result from suggestions of negative clinical outcomes). Risk screening in health care may produce this unintended effect through labelling some patients as high risk. Given health care's almost universal coverage this potentially affects many people. Discussion paper following a scoping review of the existence and frequency of nocebo. Literature databases (PsycINFO, MEDLINE, CCTR, CINAHL and EMBASE) searched from inception dates to 2013. Significant empirical evidence indicates that negative beliefs may impact on health outcomes (incidence estimates range from 3-27%). The nocebo effect, rooted in the complex interplay between physiological functioning and social factors, appears significantly more common among women and where prior negative knowledge or expectations exist. Pre-existing psychological characteristics (anxiety, neuroses, panic disorder or pessimism) exacerbate it. While the placebo effect is well documented, there has been no systematic attempt to synthesize primary empirical research on the role of nocebo. It is possible that nocebo outcomes may be preventable through careful consideration of information provision and the prior identification of potentially high risk individuals. This paper summarizes the scale and importance of the nocebo effect, its distribution according to a range of social and clinical variables and its known relation to psychological precursors. It identifies important gaps in the research literature. © 2015 John Wiley & Sons Ltd.

A General Reliability Model for Ni-BaTiO3-Based Multilayer Ceramic Capacitors

NASA Technical Reports Server (NTRS)

Liu, Donhang

2014-01-01

The evaluation of multilayer ceramic capacitors (MLCCs) with Ni electrode and BaTiO3 dielectric material for potential space project applications requires an in-depth understanding of their reliability. A general reliability model for Ni-BaTiO3 MLCC is developed and discussed. The model consists of three parts: a statistical distribution; an acceleration function that describes how a capacitor's reliability life responds to the external stresses, and an empirical function that defines contribution of the structural and constructional characteristics of a multilayer capacitor device, such as the number of dielectric layers N, dielectric thickness d, average grain size, and capacitor chip size A. Application examples are also discussed based on the proposed reliability model for Ni-BaTiO3 MLCCs.

A General Reliability Model for Ni-BaTiO3-Based Multilayer Ceramic Capacitors

NASA Technical Reports Server (NTRS)

Liu, Donhang

2014-01-01

The evaluation for potential space project applications of multilayer ceramic capacitors (MLCCs) with Ni electrode and BaTiO3 dielectric material requires an in-depth understanding of the MLCCs reliability. A general reliability model for Ni-BaTiO3 MLCCs is developed and discussed in this paper. The model consists of three parts: a statistical distribution; an acceleration function that describes how a capacitors reliability life responds to external stresses; and an empirical function that defines the contribution of the structural and constructional characteristics of a multilayer capacitor device, such as the number of dielectric layers N, dielectric thickness d, average grain size r, and capacitor chip size A. Application examples are also discussed based on the proposed reliability model for Ni-BaTiO3 MLCCs.

Structural Priming: A Critical Review

PubMed Central

Pickering, Martin J.; Ferreira, Victor S.

2009-01-01

Repetition is a central phenomenon of behavior, and researchers make extensive use of it to illuminate psychological functioning. In the language sciences, a ubiquitous form of such repetition is structural priming, a tendency to repeat or better process a current sentence because of its structural similarity to a previously experienced (“prime”) sentence (Bock, 1986). The recent explosion of research in structural priming has made it the dominant means of investigating the processes involved in the production (and increasingly, comprehension) of complex expressions such as sentences. This review considers its implications for the representation of syntax and the mechanisms of production, comprehension, and their relationship. It then addresses the potential functions of structural priming, before turning to its implications for first language acquisition, bilingualism, and aphasia We close with theoretical and empirical recommendations for future investigations. PMID:18444704

An Empirical Analysis of Internet Message Boards for Self-Harming Behavior.

PubMed

Eichenberg, Christiane; Schott, Markus

2017-01-01

Much debate surrounds the potential effects of self-harm forum use. Arguments in favor highlight factors such as providing access to a supportive community. However critical voice highlighting potential dangers such as forums serving as a platform to promote self-harm, clearly dominate the debate. Using an online questionnaire, the goal of the current study was to examine sociodemographic characteristics, the psychopathology of forum users, motives for participating, and subjective effects of self-harm forum use. A total of 309 self-harm forum users participated in this study. 3 heterogeneous user types with differing motives for visiting the forum and different usage effects were identified. The results question the assumptions that self-harm forums are a source of harm and point to their predominantly constructive and preventive functions.

GPU-accelerated Tersoff potentials for massively parallel Molecular Dynamics simulations

NASA Astrophysics Data System (ADS)

Nguyen, Trung Dac

2017-03-01

The Tersoff potential is one of the empirical many-body potentials that has been widely used in simulation studies at atomic scales. Unlike pair-wise potentials, the Tersoff potential involves three-body terms, which require much more arithmetic operations and data dependency. In this contribution, we have implemented the GPU-accelerated version of several variants of the Tersoff potential for LAMMPS, an open-source massively parallel Molecular Dynamics code. Compared to the existing MPI implementation in LAMMPS, the GPU implementation exhibits a better scalability and offers a speedup of 2.2X when run on 1000 compute nodes on the Titan supercomputer. On a single node, the speedup ranges from 2.0 to 8.0 times, depending on the number of atoms per GPU and hardware configurations. The most notable features of our GPU-accelerated version include its design for MPI/accelerator heterogeneous parallelism, its compatibility with other functionalities in LAMMPS, its ability to give deterministic results and to support both NVIDIA CUDA- and OpenCL-enabled accelerators. Our implementation is now part of the GPU package in LAMMPS and accessible for public use.

Health Status and Health Dynamics in an Empirical Model of Expected Longevity*

PubMed Central

Benítez-Silva, Hugo; Ni, Huan

2010-01-01

Expected longevity is an important factor influencing older individuals’ decisions such as consumption, savings, purchase of life insurance and annuities, claiming of Social Security benefits, and labor supply. It has also been shown to be a good predictor of actual longevity, which in turn is highly correlated with health status. A relatively new literature on health investments under uncertainty, which builds upon the seminal work by Grossman (1972), has directly linked longevity with characteristics, behaviors, and decisions by utility maximizing agents. Our empirical model can be understood within that theoretical framework as estimating a production function of longevity. Using longitudinal data from the Health and Retirement Study, we directly incorporate health dynamics in explaining the variation in expected longevities, and compare two alternative measures of health dynamics: the self-reported health change, and the computed health change based on self-reports of health status. In 38% of the reports in our sample, computed health changes are inconsistent with the direct report on health changes over time. And another 15% of the sample can suffer from information losses if computed changes are used to assess changes in actual health. These potentially serious problems raise doubts regarding the use and interpretation of the computed health changes and even the lagged measures of self-reported health as controls for health dynamics in a variety of empirical settings. Our empirical results, controlling for both subjective and objective measures of health status and unobserved heterogeneity in reporting, suggest that self-reported health changes are a preferred measure of health dynamics. PMID:18187217

A Theoretical Study on N'-[(Z)-(4-Methylphenyl)Methylidene]-4-Nitrobenzohydrazide (NMPMN)

NASA Astrophysics Data System (ADS)

Okur, Muhammet; Albayrak, Nazmiye; Tamer, Ömer; Avcı, Davut; Atalay, Yusuf

2018-05-01

Quantum mechanical calculations of ground state energy, vibration wavenumbers, and electronic absorption wavelengths of N'-[(Z)-(4-methylphenyl)methylidene]-4-nitrobenzohydrazide with C15H13N3O3 empirical formula was performed by using Gaussian 09 program. Becke's three-parameter exchange functional in conjunction with the Lee-Yang-Parr correlation functional and Heyd-Scuseria-Ernzerhof functional levels of density functional theory (DFT) with the 6-311++G(d,p) basis set were used in the performing of above mentioned calculations. The highest occupied and lowest unoccupied molecular orbital (HOMO and LUMO) energies have been also calculated at the same levels. Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Nonlinear optical (NLO) behavior of the title molecule has been examined by the determining of electric dipole moment (μ), polarizability (α), and static first-order hyperpolarizability (β). Finally, molecular electrostatic potential (MEP) surface as well as Mulliken and NBO atomic charges were calculated by using Gaussian 09 program.

Selecting Populations for Non-Analogous Climate Conditions Using Universal Response Functions: The Case of Douglas-Fir in Central Europe

PubMed Central

Chakraborty, Debojyoti; Wang, Tongli; Andre, Konrad; Konnert, Monika; Lexer, Manfred J.; Matulla, Christoph; Schueler, Silvio

2015-01-01

Identifying populations within tree species potentially adapted to future climatic conditions is an important requirement for reforestation and assisted migration programmes. Such populations can be identified either by empirical response functions based on correlations of quantitative traits with climate variables or by climate envelope models that compare the climate of seed sources and potential growing areas. In the present study, we analyzed the intraspecific variation in climate growth response of Douglas-fir planted within the non-analogous climate conditions of Central and continental Europe. With data from 50 common garden trials, we developed Universal Response Functions (URF) for tree height and mean basal area and compared the growth performance of the selected best performing populations with that of populations identified through a climate envelope approach. Climate variables of the trial location were found to be stronger predictors of growth performance than climate variables of the population origin. Although the precipitation regime of the population sources varied strongly none of the precipitation related climate variables of population origin was found to be significant within the models. Overall, the URFs explained more than 88% of variation in growth performance. Populations identified by the URF models originate from western Cascades and coastal areas of Washington and Oregon and show significantly higher growth performance than populations identified by the climate envelope approach under both current and climate change scenarios. The URFs predict decreasing growth performance at low and middle elevations of the case study area, but increasing growth performance on high elevation sites. Our analysis suggests that population recommendations based on empirical approaches should be preferred and population selections by climate envelope models without considering climatic constrains of growth performance should be carefully appraised before transferring populations to planting locations with novel or dissimilar climate. PMID:26288363

Systematic computation with functional gene-sets among leukemic and hematopoietic stem cells reveals a favorable prognostic signature for acute myeloid leukemia.

PubMed

Yang, Xinan Holly; Li, Meiyi; Wang, Bin; Zhu, Wanqi; Desgardin, Aurelie; Onel, Kenan; de Jong, Jill; Chen, Jianjun; Chen, Luonan; Cunningham, John M

2015-03-24

Genes that regulate stem cell function are suspected to exert adverse effects on prognosis in malignancy. However, diverse cancer stem cell signatures are difficult for physicians to interpret and apply clinically. To connect the transcriptome and stem cell biology, with potential clinical applications, we propose a novel computational "gene-to-function, snapshot-to-dynamics, and biology-to-clinic" framework to uncover core functional gene-sets signatures. This framework incorporates three function-centric gene-set analysis strategies: a meta-analysis of both microarray and RNA-seq data, novel dynamic network mechanism (DNM) identification, and a personalized prognostic indicator analysis. This work uses complex disease acute myeloid leukemia (AML) as a research platform. We introduced an adjustable "soft threshold" to a functional gene-set algorithm and found that two different analysis methods identified distinct gene-set signatures from the same samples. We identified a 30-gene cluster that characterizes leukemic stem cell (LSC)-depleted cells and a 25-gene cluster that characterizes LSC-enriched cells in parallel; both mark favorable-prognosis in AML. Genes within each signature significantly share common biological processes and/or molecular functions (empirical p = 6e-5 and 0.03 respectively). The 25-gene signature reflects the abnormal development of stem cells in AML, such as AURKA over-expression. We subsequently determined that the clinical relevance of both signatures is independent of known clinical risk classifications in 214 patients with cytogenetically normal AML. We successfully validated the prognosis of both signatures in two independent cohorts of 91 and 242 patients respectively (log-rank p < 0.0015 and 0.05; empirical p < 0.015 and 0.08). The proposed algorithms and computational framework will harness systems biology research because they efficiently translate gene-sets (rather than single genes) into biological discoveries about AML and other complex diseases.

Empirical calibration of the near-infrared Ca II triplet - III. Fitting functions

NASA Astrophysics Data System (ADS)

Cenarro, A. J.; Gorgas, J.; Cardiel, N.; Vazdekis, A.; Peletier, R. F.

2002-02-01

Using a near-infrared stellar library of 706 stars with a wide coverage of atmospheric parameters, we study the behaviour of the CaII triplet strength in terms of effective temperature, surface gravity and metallicity. Empirical fitting functions for recently defined line-strength indices, namely CaT*, CaT and PaT, are provided. These functions can be easily implemented into stellar population models to provide accurate predictions for integrated CaII strengths. We also present a thorough study of the various error sources and their relation to the residuals of the derived fitting functions. Finally, the derived functional forms and the behaviour of the predicted CaII are compared with those of previous works in the field.

Extended polarization in 3rd order SCC-DFTB from chemical potential equilization

PubMed Central

Kaminski, Steve; Giese, Timothy J.; Gaus, Michael; York, Darrin M.; Elstner, Marcus

2012-01-01

In this work we augment the approximate density functional method SCC-DFTB (DFTB3) with the chemical potential equilization (CPE) approach in order to improve the performance for molecular electronic polarizabilities. The CPE method, originally implemented for NDDO type methods by Giese and York, has been shown to emend minimal basis methods wrt response properties significantly, and has been applied to SCC-DFTB recently. CPE allows to overcome this inherent limitation of minimal basis methods by supplying an additional response density. The systematic underestimation is thereby corrected quantitatively without the need to extend the atomic orbital basis, i.e. without increasing the overall computational cost significantly. Especially the dependency of polarizability as a function of molecular charge state was significantly improved from the CPE extension of DFTB3. The empirical parameters introduced by the CPE approach were optimized for 172 organic molecules in order to match the results from density functional methods (DFT) methods using large basis sets. However, the first order derivatives of molecular polarizabilities, as e.g. required to compute Raman activities, are not improved by the current CPE implementation, i.e. Raman spectra are not improved. PMID:22894819

Evolutionary Instability of Symbiotic Function in Bradyrhizobium japonicum

PubMed Central

Sachs, Joel L.; Russell, James E.; Hollowell, Amanda C.

2011-01-01

Bacterial mutualists are often acquired from the environment by eukaryotic hosts. However, both theory and empirical work suggest that this bacterial lifestyle is evolutionarily unstable. Bacterial evolution outside of the host is predicted to favor traits that promote an independent lifestyle in the environment at a cost to symbiotic function. Consistent with these predictions, environmentally-acquired bacterial mutualists often lose symbiotic function over evolutionary time. Here, we investigate the evolutionary erosion of symbiotic traits in Bradyrhizobium japonicum, a nodulating root symbiont of legumes. Building on a previous published phylogeny we infer loss events of nodulation capability in a natural population of Bradyrhizobium, potentially driven by mutation or deletion of symbiosis loci. Subsequently, we experimentally evolved representative strains from the symbiont population under host-free in vitro conditions to examine potential drivers of these loss events. Among Bradyrhizobium genotypes that evolved significant increases in fitness in vitro, two exhibited reduced symbiotic quality, but no experimentally evolved strain lost nodulation capability or evolved any fixed changes at six sequenced loci. Our results are consistent with trade-offs between symbiotic quality and fitness in a host free environment. However, the drivers of loss-of-nodulation events in natural Bradyrhizobium populations remain unknown. PMID:22073160

An Empirical Bayes Approach to Mantel-Haenszel DIF Analysis.

ERIC Educational Resources Information Center

Zwick, Rebecca; Thayer, Dorothy T.; Lewis, Charles

1999-01-01

Developed an empirical Bayes enhancement to Mantel-Haenszel (MH) analysis of differential item functioning (DIF) in which it is assumed that the MH statistics are normally distributed and that the prior distribution of underlying DIF parameters is also normal. (Author/SLD)

Investigation deuteron-induced reactions on cobalt

NASA Astrophysics Data System (ADS)

Ditrói, F.; Tárkányi, F.; Takács, S.; Hermanne, A.; Baba, M.; Ignatyuk, A. V.

2010-09-01

The excitation functions of deuteron-induced reactions were measured on metallic cobalt. Beyond the 56,57,58,60Co cobalt isotopes, we also identified 57Ni, 54Mn, 56Mn and 59Fe in the deuteron experiments. For the above radionuclides, the excitation functions in the measured energy range were determined and compared with the data found in the literature and with the results of model calculations (ALICE-IPPE, EMPIRE-D, EAF, and TALYS (TENDL)). The excitation functions agree with previous measurements; furthermore, we calculated the yield and thin layer activation (TLA) curves that are necessary for practical and industrial applications.

System and methods for determining masking signals for applying empirical mode decomposition (EMD) and for demodulating intrinsic mode functions obtained from application of EMD

DOEpatents

Senroy, Nilanjan [New Delhi, IN; Suryanarayanan, Siddharth [Littleton, CO

2011-03-15

A computer-implemented method of signal processing is provided. The method includes generating one or more masking signals based upon a computed Fourier transform of a received signal. The method further includes determining one or more intrinsic mode functions (IMFs) of the received signal by performing a masking-signal-based empirical mode decomposition (EMD) using the at least one masking signal.

Thermophysical properties of krypton-helium gas mixtures from ab initio pair potentials

PubMed Central

2017-01-01

A new potential energy curve for the krypton-helium atom pair was developed using supermolecular ab initio computations for 34 interatomic distances. Values for the interaction energies at the complete basis set limit were obtained from calculations with the coupled-cluster method with single, double, and perturbative triple excitations and correlation consistent basis sets up to sextuple-zeta quality augmented with mid-bond functions. Higher-order coupled-cluster excitations up to the full quadruple level were accounted for in a scheme of successive correction terms. Core-core and core-valence correlation effects were included. Relativistic corrections were considered not only at the scalar relativistic level but also using full four-component Dirac–Coulomb and Dirac–Coulomb–Gaunt calculations. The fitted analytical pair potential function is characterized by a well depth of 31.42 K with an estimated standard uncertainty of 0.08 K. Statistical thermodynamics was applied to compute the krypton-helium cross second virial coefficients. The results show a very good agreement with the best experimental data. Kinetic theory calculations based on classical and quantum-mechanical approaches for the underlying collision dynamics were utilized to compute the transport properties of krypton-helium mixtures in the dilute-gas limit for a large temperature range. The results were analyzed with respect to the orders of approximation of kinetic theory and compared with experimental data. Especially the data for the binary diffusion coefficient confirm the predictive quality of the new potential. Furthermore, inconsistencies between two empirical pair potential functions for the krypton-helium system from the literature could be resolved. PMID:28595411

Thermophysical properties of krypton-helium gas mixtures from ab initio pair potentials

NASA Astrophysics Data System (ADS)

Jäger, Benjamin; Bich, Eckard

2017-06-01

A new potential energy curve for the krypton-helium atom pair was developed using supermolecular ab initio computations for 34 interatomic distances. Values for the interaction energies at the complete basis set limit were obtained from calculations with the coupled-cluster method with single, double, and perturbative triple excitations and correlation consistent basis sets up to sextuple-zeta quality augmented with mid-bond functions. Higher-order coupled-cluster excitations up to the full quadruple level were accounted for in a scheme of successive correction terms. Core-core and core-valence correlation effects were included. Relativistic corrections were considered not only at the scalar relativistic level but also using full four-component Dirac-Coulomb and Dirac-Coulomb-Gaunt calculations. The fitted analytical pair potential function is characterized by a well depth of 31.42 K with an estimated standard uncertainty of 0.08 K. Statistical thermodynamics was applied to compute the krypton-helium cross second virial coefficients. The results show a very good agreement with the best experimental data. Kinetic theory calculations based on classical and quantum-mechanical approaches for the underlying collision dynamics were utilized to compute the transport properties of krypton-helium mixtures in the dilute-gas limit for a large temperature range. The results were analyzed with respect to the orders of approximation of kinetic theory and compared with experimental data. Especially the data for the binary diffusion coefficient confirm the predictive quality of the new potential. Furthermore, inconsistencies between two empirical pair potential functions for the krypton-helium system from the literature could be resolved.

An empirical model of H2O, CO2 and CO coma distributions and production rates for comet 67P/Churyumov-Gerasimenko based on ROSINA/DFMS measurements and AMPS-DSMC simulations

NASA Astrophysics Data System (ADS)

Hansen, Kenneth C.; Altwegg, Kathrin; Bieler, Andre; Berthelier, Jean-Jacques; Calmonte, Ursina; Combi, Michael R.; De Keyser, Johan; Fiethe, Björn; Fougere, Nicolas; Fuselier, Stephen; Gombosi, T. I.; Hässig, Myrtha; Huang, Zhenguang; Le Roy, Léna; Rubin, Martin; Tenishev, Valeriy; Toth, Gabor; Tzou, Chia-Yu; ROSINA Team

2016-10-01

We have previously used results from the AMPS DSMC (Adaptive Mesh Particle Simulator Direct Simulation Monte Carlo) model to create an empirical model of the near comet water (H2O) coma of comet 67P/Churyumov-Gerasimenko. In this work we create additional empirical models for the coma distributions of CO2 and CO. The AMPS simulations are based on ROSINA DFMS (Rosetta Orbiter Spectrometer for Ion and Neutral Analysis, Double Focusing Mass Spectrometer) data taken over the entire timespan of the Rosetta mission. The empirical model is created using AMPS DSMC results which are extracted from simulations at a range of radial distances, rotation phases and heliocentric distances. The simulation results are then averaged over a comet rotation and fitted to an empirical model distribution. Model coefficients are then fitted to piecewise-linear functions of heliocentric distance. The final product is an empirical model of the coma distribution which is a function of heliocentric distance, radial distance, and sun-fixed longitude and latitude angles. The model clearly mimics the behavior of water shifting production from North to South across the inbound equinox while the CO2 production is always in the South.The empirical model can be used to de-trend the spacecraft motion from the ROSINA COPS and DFMS data. The ROSINA instrument measures the neutral coma density at a single point and the measured value is influenced by the location of the spacecraft relative to the comet and the comet-sun line. Using the empirical coma model we can correct for the position of the spacecraft and compute a total production rate based on single point measurements. In this presentation we will present the coma production rates as a function of heliocentric distance for the entire Rosetta mission.This work was supported by contracts JPL#1266313 and JPL#1266314 from the US Rosetta Project and NASA grant NNX14AG84G from the Planetary Atmospheres Program.

Determinants of the rate of protein sequence evolution

PubMed Central

Zhang, Jianzhi; Yang, Jian-Rong

2015-01-01

The rate and mechanism of protein sequence evolution have been central questions in evolutionary biology since the 1960s. Although the rate of protein sequence evolution depends primarily on the level of functional constraint, exactly what constitutes functional constraint has remained unclear. The increasing availability of genomic data has allowed for much needed empirical examinations on the nature of functional constraint. These studies found that the evolutionary rate of a protein is predominantly influenced by its expression level rather than functional importance. A combination of theoretical and empirical analyses have identified multiple mechanisms behind these observations and demonstrated a prominent role that selection against errors in molecular and cellular processes plays in protein evolution. PMID:26055156

Assessment of empirical potential for MOX nuclear fuels and thermomechanical properties

NASA Astrophysics Data System (ADS)

Balboa, Hector; Van Brutzel, Laurent; Chartier, Alain; Le Bouar, Yann

2017-11-01

We assess five empirical interatomic potentials in the approximation of rigid ions and pair interactions for the (U1-y,Puy)O solid solution. The assessment compares available experimental data and Fink's recommendation with simulations on: the structural, thermodynamics, and mechanical properties over the full range of plutonium composition, from pure UO2 to pure PuO2 and for temperatures ranging from 300 K to the melting point. The best results are obtained by potentials referred as Cooper and Potashnikov potentials. The first one reproduces more accurately recommendations for the thermodynamics and mechanical properties exhibiting ductile-like behaviour during crack propagation, while the second one gives brittle behaviour at low temperature.

Influence of highly distinctive structural properties on the excitability of pyramidal neurons in monkey visual and prefrontal cortices

PubMed Central

Amatrudo, Joseph M.; Weaver, Christina M.; Crimins, Johanna L.; Hof, Patrick R.; Rosene, Douglas L.; Luebke, Jennifer I.

2012-01-01

Whole-cell patch-clamp recordings and high-resolution 3D morphometric analyses of layer 3 pyramidal neurons in in vitro slices of monkey primary visual cortex (V1) and dorsolateral granular prefrontal cortex (dlPFC) revealed that neurons in these two brain areas possess highly distinctive structural and functional properties. Area V1 pyramidal neurons are much smaller than dlPFC neurons, with significantly less extensive dendritic arbors and far fewer dendritic spines. Relative to dlPFC neurons, V1 neurons have a significantly higher input resistance, depolarized resting membrane potential and higher action potential (AP) firing rates. Most V1 neurons exhibit both phasic and regular-spiking tonic AP firing patterns, while dlPFC neurons exhibit only tonic firing. Spontaneous postsynaptic currents are lower in amplitude and have faster kinetics in V1 than in dlPFC neurons, but are no different in frequency. Three-dimensional reconstructions of V1 and dlPFC neurons were incorporated into computational models containing Hodgkin-Huxley and AMPA- and GABAA-receptor gated channels. Morphology alone largely accounted for observed passive physiological properties, but led to AP firing rates that differed more than observed empirically, and to synaptic responses that opposed empirical results. Accordingly, modeling predicts that active channel conductances differ between V1 and dlPFC neurons. The unique features of V1 and dlPFC neurons are likely fundamental determinants of area-specific network behavior. The compact electrotonic arbor and increased excitability of V1 neurons support the rapid signal integration required for early processing of visual information. The greater connectivity and dendritic complexity of dlPFC neurons likely support higher level cognitive functions including working memory and planning. PMID:23035077

Alcohol taxation policy in Thailand: implications for other low- to middle-income countries.

PubMed

Sornpaisarn, Bundit; Shield, Kevin D; Rehm, Jürgen

2012-08-01

  Prevention of drinking initiation is a significant challenge in low- and middle-income countries that have a high prevalence of abstainers, including life-time abstainers. This paper aims to encourage a debate on an alternative alcohol taxation approach used currently in Thailand, which aims specifically to prevent drinking initiation in addition to reduce alcohol-attributable harms.   Theoretical evaluation, simulation and empirical analysis.   The taxation method of Thailand, 'Two-Chosen-One' (2C1) combines specific taxation (as a function of the alcohol content) and ad valorem taxation (as a function of the price), resulting in an effective tax rate that puts a higher tax both on beverages which are preferred by heavy drinkers and on beverages which are preferred by potential alcohol consumption neophytes, compared to either taxation system alone. As a result of these unique properties of the 2C1 taxation system, our simulations indicate that 2C1 taxation leads to a lower overall consumption than ad valorem or specific taxation alone. In addition, it puts a relatively high tax on beverages attractive to young people, the majority of whom are currently abstaining. Currently, the abstention rates in Thailand are higher than expected based on its economic wealth, which could be taken as an indication that the taxation strategy is successful.   'Two-chosen-one' (2C1) taxation has the potential to simultaneously reduce alcohol consumption and prevent drinking initiation among youth; however, additional empirical evidence is needed to assess its effectiveness in terms of the public health impact in low- and middle-income countries. © 2012 The Authors, Addiction © 2012 Society for the Study of Addiction.

Biomedical Research Ethics Committees in sub-Saharan Africa: a collective review of their structure, functioning, and outcomes.

PubMed

Silaigwana, Blessing; Wassenaar, Douglas

2015-04-01

Research Ethics Committees (RECs) are mandated to protect human participants by conducting ethical reviews of biomedical research. To date, there is a dearth of information on the structure, functioning, and outcomes of RECs in Africa. This article reviews empirical studies investigating African RECs, with the aim of providing an overview of what is known and identifying gaps in our knowledge. We conducted a literature search of the EBSCO, PubMed, and Google Scholar electronic databases. Twenty-three empirical studies reporting on the structure, functions, and outcomes of African RECs were included in our analysis. The review yielded limited systematic data on RECs in Africa. Available empirical evidence suggests that challenges hampering the effective functioning of RECs included lack of membership diversity, scarcity of resources, insufficient training of members, inadequate capacity to review and monitor studies, and lack of national ethics guidelines and accreditation. Relatively little data on the review outcomes of African RECs were described. There is an ongoing need for concerted efforts from various stakeholders to support capacity development and enhancement of African RECs. © The Author(s) 2015.

Biomass is the main driver of changes in ecosystem process rates during tropical forest succession.

PubMed

Lohbeck, Madelon; Poorter, Lourens; Martínez-Ramos, Miguel; Bongers, Frans

2015-05-01

Over half of the world's forests are disturbed, and the rate at which ecosystem processes recover after disturbance is important for the services these forests can provide. We analyze the drivers' underlying changes in rates of key ecosystem processes (biomass productivity, litter productivity, actual litter decomposition, and potential litter decomposition) during secondary succession after shifting cultivation in wet tropical forest of Mexico. We test the importance of three alternative drivers of ecosystem processes: vegetation biomass (vegetation quantity hypothesis), community-weighted trait mean (mass ratio hypothesis), and functional diversity (niche complementarity hypothesis) using structural equation modeling. This allows us to infer the relative importance of different mechanisms underlying ecosystem process recovery. Ecosystem process rates changed during succession, and the strongest driver was aboveground biomass for each of the processes. Productivity of aboveground stem biomass and leaf litter as well as actual litter decomposition increased with initial standing vegetation biomass, whereas potential litter decomposition decreased with standing biomass. Additionally, biomass productivity was positively affected by community-weighted mean of specific leaf area, and potential decomposition was positively affected by functional divergence, and negatively by community-weighted mean of leaf dry matter content. Our empirical results show that functional diversity and community-weighted means are of secondary importance for explaining changes in ecosystem process rates during tropical forest succession. Instead, simply, the amount of vegetation in a site is the major driver of changes, perhaps because there is a steep biomass buildup during succession that overrides more subtle effects of community functional properties on ecosystem processes. We recommend future studies in the field of biodiversity and ecosystem functioning to separate the effects of vegetation quality (community-weighted mean trait values and functional diversity) from those of vegetation quantity (biomass) on ecosystem processes and services.

Phonon optimized interatomic potential for aluminum

NASA Astrophysics Data System (ADS)

Muraleedharan, Murali Gopal; Rohskopf, Andrew; Yang, Vigor; Henry, Asegun

2017-12-01

We address the problem of generating a phonon optimized interatomic potential (POP) for aluminum. The POP methodology, which has already been shown to work for semiconductors such as silicon and germanium, uses an evolutionary strategy based on a genetic algorithm (GA) to optimize the free parameters in an empirical interatomic potential (EIP). For aluminum, we used the Vashishta functional form. The training data set was generated ab initio, consisting of forces, energy vs. volume, stresses, and harmonic and cubic force constants obtained from density functional theory (DFT) calculations. Existing potentials for aluminum, such as the embedded atom method (EAM) and charge-optimized many-body (COMB3) potential, show larger errors when the EIP forces are compared with those predicted by DFT, and thus they are not particularly well suited for reproducing phonon properties. Using a comprehensive Vashishta functional form, which involves short and long-ranged interactions, as well as three-body terms, we were able to better capture interactions that reproduce phonon properties accurately. Furthermore, the Vashishta potential is flexible enough to be extended to Al2O3 and the interface between Al-Al2O3, which is technologically important for combustion of solid Al nano powders. The POP developed here is tested for accuracy by comparing phonon thermal conductivity accumulation plots, density of states, and dispersion relations with DFT results. It is shown to perform well in molecular dynamics (MD) simulations as well, where the phonon thermal conductivity is calculated via the Green-Kubo relation. The results are within 10% of the values obtained by solving the Boltzmann transport equation (BTE), employing Fermi's Golden Rule to predict the phonon-phonon relaxation times.

Calculation of binary magnetic properties and potential energy curve in xenon dimer: second virial coefficient of (129)Xe nuclear shielding.

PubMed

Hanni, Matti; Lantto, Perttu; Runeberg, Nino; Jokisaari, Jukka; Vaara, Juha

2004-09-22

Quantum chemical calculations of the nuclear shielding tensor, the nuclear quadrupole coupling tensor, and the spin-rotation tensor are reported for the Xe dimer using ab initio quantum chemical methods. The binary chemical shift delta, the anisotropy of the shielding tensor Delta sigma, the nuclear quadrupole coupling tensor component along the internuclear axis chi( parallel ), and the spin-rotation constant C( perpendicular ) are presented as a function of internuclear distance. The basis set superposition error is approximately corrected for by using the counterpoise correction (CP) method. Electron correlation effects are systematically studied via the Hartree-Fock, complete active space self-consistent field, second-order Møller-Plesset many-body perturbation, and coupled-cluster singles and doubles (CCSD) theories, the last one without and with noniterative triples, at the nonrelativistic all-electron level. We also report a high-quality theoretical interatomic potential for the Xe dimer, gained using the relativistic effective potential/core polarization potential scheme. These calculations used valence basis set of cc-pVQZ quality supplemented with a set of midbond functions. The second virial coefficient of Xe nuclear shielding, which is probably the experimentally best-characterized intermolecular interaction effect in nuclear magnetic resonance spectroscopy, is computed as a function of temperature, and compared to experiment and earlier theoretical results. The best results for the second virial coefficient, obtained using the CCSD(CP) binary chemical shift curve and either our best theoretical potential or the empirical potentials from the literature, are in good agreement with experiment. Zero-point vibrational corrections of delta, Delta sigma, chi (parallel), and C (perpendicular) in the nu=0, J=0 rovibrational ground state of the xenon dimer are also reported.

Combining DSMC Simulations and ROSINA/COPS Data of Comet 67P/Churyumov-Gerasimenko to Develop a Realistic Empirical Coma Model and to Determine Accurate Production Rates

NASA Astrophysics Data System (ADS)

Hansen, K. C.; Fougere, N.; Bieler, A. M.; Altwegg, K.; Combi, M. R.; Gombosi, T. I.; Huang, Z.; Rubin, M.; Tenishev, V.; Toth, G.; Tzou, C. Y.

2015-12-01

We have previously published results from the AMPS DSMC (Adaptive Mesh Particle Simulator Direct Simulation Monte Carlo) model and its characterization of the neutral coma of comet 67P/Churyumov-Gerasimenko through detailed comparison with data collected by the ROSINA/COPS (Rosetta Orbiter Spectrometer for Ion and Neutral Analysis/COmet Pressure Sensor) instrument aboard the Rosetta spacecraft [Bieler, 2015]. Results from these DSMC models have been used to create an empirical model of the near comet coma (<200 km) of comet 67P. The empirical model characterizes the neutral coma in a comet centered, sun fixed reference frame as a function of heliocentric distance, radial distance from the comet, local time and declination. The model is a significant improvement over more simple empirical models, such as the Haser model. While the DSMC results are a more accurate representation of the coma at any given time, the advantage of a mean state, empirical model is the ease and speed of use. One use of such an empirical model is in the calculation of a total cometary coma production rate from the ROSINA/COPS data. The COPS data are in situ measurements of gas density and velocity along the ROSETTA spacecraft track. Converting the measured neutral density into a production rate requires knowledge of the neutral gas distribution in the coma. Our empirical model provides this information and therefore allows us to correct for the spacecraft location to calculate a production rate as a function of heliocentric distance. We will present the full empirical model as well as the calculated neutral production rate for the period of August 2014 - August 2015 (perihelion).

VMF3/GPT3: refined discrete and empirical troposphere mapping functions

NASA Astrophysics Data System (ADS)

Landskron, Daniel; Böhm, Johannes

2018-04-01

Incorrect modeling of troposphere delays is one of the major error sources for space geodetic techniques such as Global Navigation Satellite Systems (GNSS) or Very Long Baseline Interferometry (VLBI). Over the years, many approaches have been devised which aim at mapping the delay of radio waves from zenith direction down to the observed elevation angle, so-called mapping functions. This paper contains a new approach intended to refine the currently most important discrete mapping function, the Vienna Mapping Functions 1 (VMF1), which is successively referred to as Vienna Mapping Functions 3 (VMF3). It is designed in such a way as to eliminate shortcomings in the empirical coefficients b and c and in the tuning for the specific elevation angle of 3°. Ray-traced delays of the ray-tracer RADIATE serve as the basis for the calculation of new mapping function coefficients. Comparisons of modeled slant delays demonstrate the ability of VMF3 to approximate the underlying ray-traced delays more accurately than VMF1 does, in particular at low elevation angles. In other words, when requiring highest precision, VMF3 is to be preferable to VMF1. Aside from revising the discrete form of mapping functions, we also present a new empirical model named Global Pressure and Temperature 3 (GPT3) on a 5°× 5° as well as a 1°× 1° global grid, which is generally based on the same data. Its main components are hydrostatic and wet empirical mapping function coefficients derived from special averaging techniques of the respective (discrete) VMF3 data. In addition, GPT3 also contains a set of meteorological quantities which are adopted as they stand from their predecessor, Global Pressure and Temperature 2 wet. Thus, GPT3 represents a very comprehensive troposphere model which can be used for a series of geodetic as well as meteorological and climatological purposes and is fully consistent with VMF3.

An Investigation of Document Partitions.

ERIC Educational Resources Information Center

Shaw, W. M., Jr.

1986-01-01

Empirical significance of document partitions is investigated as a function of index term-weight and similarity thresholds. Results show the same empirically preferred partitions can be detected by two independent strategies: an analysis of cluster-based retrieval analysis and an analysis of regularities in the underlying structure of the document…

Role of local network oscillations in resting-state functional connectivity.

PubMed

Cabral, Joana; Hugues, Etienne; Sporns, Olaf; Deco, Gustavo

2011-07-01

Spatio-temporally organized low-frequency fluctuations (<0.1 Hz), observed in BOLD fMRI signal during rest, suggest the existence of underlying network dynamics that emerge spontaneously from intrinsic brain processes. Furthermore, significant correlations between distinct anatomical regions-or functional connectivity (FC)-have led to the identification of several widely distributed resting-state networks (RSNs). This slow dynamics seems to be highly structured by anatomical connectivity but the mechanism behind it and its relationship with neural activity, particularly in the gamma frequency range, remains largely unknown. Indeed, direct measurements of neuronal activity have revealed similar large-scale correlations, particularly in slow power fluctuations of local field potential gamma frequency range oscillations. To address these questions, we investigated neural dynamics in a large-scale model of the human brain's neural activity. A key ingredient of the model was a structural brain network defined by empirically derived long-range brain connectivity together with the corresponding conduction delays. A neural population, assumed to spontaneously oscillate in the gamma frequency range, was placed at each network node. When these oscillatory units are integrated in the network, they behave as weakly coupled oscillators. The time-delayed interaction between nodes is described by the Kuramoto model of phase oscillators, a biologically-based model of coupled oscillatory systems. For a realistic setting of axonal conduction speed, we show that time-delayed network interaction leads to the emergence of slow neural activity fluctuations, whose patterns correlate significantly with the empirically measured FC. The best agreement of the simulated FC with the empirically measured FC is found for a set of parameters where subsets of nodes tend to synchronize although the network is not globally synchronized. Inside such clusters, the simulated BOLD signal between nodes is found to be correlated, instantiating the empirically observed RSNs. Between clusters, patterns of positive and negative correlations are observed, as described in experimental studies. These results are found to be robust with respect to a biologically plausible range of model parameters. In conclusion, our model suggests how resting-state neural activity can originate from the interplay between the local neural dynamics and the large-scale structure of the brain. Copyright © 2011 Elsevier Inc. All rights reserved.

STARS DO NOT EAT THEIR YOUNG MIGRATING PLANETS: EMPIRICAL CONSTRAINTS ON PLANET MIGRATION HALTING MECHANISMS

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

Plavchan, Peter; Bilinski, Christopher

The discovery of ''hot Jupiters'' very close to their parent stars confirmed that Jovian planets migrate inward via several potential mechanisms. We present empirical constraints on planet migration halting mechanisms. We compute model density functions of close-in exoplanets in the orbital semi-major axis-stellar mass plane to represent planet migration that is halted via several mechanisms, including the interior 1:2 resonance with the magnetospheric disk truncation radius, the interior 1:2 resonance with the dust sublimation radius, and several scenarios for tidal halting. The models differ in the predicted power-law dependence of the exoplanet orbital semi-major axis as a function of stellarmore » mass, and thus we also include a power-law model with the exponent as a free parameter. We use a Bayesian analysis to assess the model success in reproducing empirical distributions of confirmed exoplanets and Kepler candidates that orbit interior to 0.1 AU. Our results confirm a correlation of the halting distance with stellar mass. Tidal halting provides the best fit to the empirical distribution of confirmed Jovian exoplanets at a statistically robust level, consistent with the Kozai mechanism and the spin-orbit misalignment of a substantial fraction of hot Jupiters. We can rule out migration halting at the interior 1:2 resonances with the magnetospheric disk truncation radius and the interior 1:2 resonance with the dust disk sublimation radius, a uniform random distribution, and a distribution with no dependence on stellar mass. Note that our results do not rule out Type-II migration, but rather eliminate the role of a circumstellar disk in stopping exoplanet migration. For Kepler candidates, which have a more restricted range in stellar mass compared to confirmed planets, we are unable to discern between the tidal dissipation and magnetospheric disk truncation braking mechanisms at a statistically significant level. The power-law model favors exponents in the range of 0.38-0.9. This is larger than that predicted for tidal halting (0.23-0.33), which suggests that additional physics may be missing in the tidal halting theory.« less

Integration of the radiation belt environment model into the space weather modeling framework

NASA Astrophysics Data System (ADS)

Glocer, A.; Toth, G.; Fok, M.; Gombosi, T.; Liemohn, M.

2009-11-01

We have integrated the Fok radiation belt environment (RBE) model into the space weather modeling framework (SWMF). RBE is coupled to the global magnetohydrodynamics component (represented by the Block-Adaptive-Tree Solar-wind Roe-type Upwind Scheme, BATS-R-US, code) and the Ionosphere Electrodynamics component of the SWMF, following initial results using the Weimer empirical model for the ionospheric potential. The radiation belt (RB) model solves the convection-diffusion equation of the plasma in the energy range of 10 keV to a few MeV. In stand-alone mode RBE uses Tsyganenko's empirical models for the magnetic field, and Weimer's empirical model for the ionospheric potential. In the SWMF the BATS-R-US model provides the time dependent magnetic field by efficiently tracing the closed magnetic field-lines and passing the geometrical and field strength information to RBE at a regular cadence. The ionosphere electrodynamics component uses a two-dimensional vertical potential solver to provide new potential maps to the RBE model at regular intervals. We discuss the coupling algorithm and show some preliminary results with the coupled code. We run our newly coupled model for periods of steady solar wind conditions and compare our results to the RB model using an empirical magnetic field and potential model. We also simulate the RB for an active time period and find that there are substantial differences in the RB model results when changing either the magnetic field or the electric field, including the creation of an outer belt enhancement via rapid inward transport on the time scale of tens of minutes.

High-level ab initio calculations for the four low-lying families of minima of (H2O)(20): 1. Estimates of MP2/CBS binding energies and comparison with empirical potentials

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

Fanourgakis, Georgios S.; Apra, Edoardo; Xantheas, Sotiris S.

2004-08-08

We report estimates of complete basis set (CBS) limits at the second-order Møller-Plesset perturbation level of theory (MP2) for the binding energies of the lowest lying isomers within each of the four major families of minima of (H2O)20. These were obtained by performing MP2 calculations with the family of correlation-consistent basis sets up to quadruple zeta quality, augmented with additional diffuse functions (aug-cc-pVnZ, n=D, T, Q). The MP2/CBS estimates are: -200.1 kcal/mol (dodecahedron, 30 hydrogen bonds), -212.6 kcal/mol (fused cubes, 36 hydrogen bonds), -215.0 (face-sharing pentagonal prisms, 35 hydrogen bonds) and –217.9 kcal/mol (edge-sharing pentagonal prisms, 34 hydrogen bonds). Themore » energetic ordering of the various (H2O)20 isomers does not follow monotonically the number of hydrogen bonds as in the case of smaller clusters such as the different isomers of the water hexamer. The dodecahedron lies ca. 18 kcal/mol higher in energy than the most stable edge-sharing pentagonal prism isomer. The TIP4P, ASP-W4, TTM2-R, AMOEBA and TTM2-F empirical potentials also predict the energetic stabilization of the edge-sharing pentagonal prisms with respect to the dodecahedron, albeit they universally underestimate the cluster binding energies with respect to the MP2/CBS result. Among them, the TTM2-F potential was found to predict the absolute cluster binding energies to within < 1% from the corresponding MP2/CBS values, whereas the error for the rest of the potentials considered in this study ranges from 3-5%.« less

The amount effect and marginal value.

PubMed

Rachlin, Howard; Arfer, Kodi B; Safin, Vasiliy; Yen, Ming

2015-07-01

The amount effect of delay discounting (by which the value of larger reward amounts is discounted by delay at a lower rate than that of smaller amounts) strictly implies that value functions (value as a function of amount) are steeper at greater delays than they are at lesser delays. That is, the amount effect and the difference in value functions at different delays are actually a single empirical finding. Amount effects of delay discounting are typically found with choice experiments. Value functions for immediate rewards have been empirically obtained by direct judgment. (Value functions for delayed rewards have not been previously obtained.) The present experiment obtained value functions for both immediate and delayed rewards by direct judgment and found them to be steeper when the rewards were delayed--hence, finding an amount effect with delay discounting. © Society for the Experimental Analysis of Behavior.

Cognitive function in the community setting: the neighbourhood as a source of 'cognitive reserve'?

PubMed

Clarke, Philippa J; Ailshire, Jennifer A; House, James S; Morenoff, Jeffrey D; King, Katherine; Melendez, Robert; Langa, Kenneth M

2012-08-01

Existing research has found a positive association between cognitive function and residence in a socioeconomically advantaged neighbourhood. Yet, the mechanisms underlying this relationship have not been empirically investigated. To test the hypothesis that neighbourhood socioeconomic structure is related to cognitive function partly through the availability of neighbourhood physical and social resources (eg, recreational facilities, community centres and libraries), which promote cognitively beneficial activities such as exercise and social integration. Using data from a representative survey of community-dwelling adults in the city of Chicago (N=949 adults aged 50 and over), cognitive function was assessed with a modified version of the Telephone Interview for Cognitive Status instrument. Neighbourhood socioeconomic structure was derived from US census indicators. Systematic social observation was used to directly document the presence of neighbourhood resources on the blocks surrounding each respondent's residence. Using multilevel linear regression, residence in an affluent neighbourhood had a net positive effect on cognitive function after adjusting for individual risk factors. For white respondents, the effects of neighbourhood affluence operated in part through a greater density of institutional resources (eg, community centres) that promote cognitively beneficial activities such as physical activity. Stable residence in an elderly neighbourhood was associated with higher cognitive function (potentially due to greater opportunities for social interaction with peers), but long term exposure to such neighbourhoods was negatively related to cognition. Neighbourhood resources have the potential to promote 'cognitive reserve' for adults who are ageing in place in an urban setting.

Estimation of two ordered mean residual lifetime functions.

PubMed

Ebrahimi, N

1993-06-01

In many statistical studies involving failure data, biometric mortality data, and actuarial data, mean residual lifetime (MRL) function is of prime importance. In this paper we introduce the problem of nonparametric estimation of a MRL function on an interval when this function is bounded from below by another such function (known or unknown) on that interval, and derive the corresponding two functional estimators. The first is to be used when there is a known bound, and the second when the bound is another MRL function to be estimated independently. Both estimators are obtained by truncating the empirical estimator discussed by Yang (1978, Annals of Statistics 6, 112-117). In the first case, it is truncated at a known bound; in the second, at a point somewhere between the two empirical estimates. Consistency of both estimators is proved, and a pointwise large-sample distribution theory of the first estimator is derived.

Empirical potential for molecular simulation of graphene nanoplatelets

NASA Astrophysics Data System (ADS)

Bourque, Alexander J.; Rutledge, Gregory C.

2018-04-01

A new empirical potential for layered graphitic materials is reported. Interatomic interactions within a single graphene sheet are modeled using a Stillinger-Weber potential. Interatomic interactions between atoms in different sheets of graphene in the nanoplatelet are modeled using a Lennard-Jones interaction potential. The potential is validated by comparing molecular dynamics simulations of tensile deformation with the reported elastic constants for graphite. The graphite is found to fracture into graphene nanoplatelets when subjected to ˜15% tensile strain normal to the basal surface of the graphene stack, with an ultimate stress of 2.0 GPa and toughness of 0.33 GPa. This force field is useful to model molecular interactions in an important class of composite systems comprising 2D materials like graphene and multi-layer graphene nanoplatelets.

Relative Values: Perspectives on a Neuroimaging Technology From Above and Within the Ethical Landscape.

PubMed

Samuel, Gabrielle; Cribb, Alan; Owens, John; Williams, Clare

2016-09-01

In this paper we contribute to "sociology in bioethics" and help clarify the range of ways sociological work can contribute to ethics scholarship. We do this using a case study of an innovative neurotechnology, functional magnetic resonance imaging, and its use to attempt to diagnose and communicate with severely brain-injured patients. We compare empirical data from interviews with relatives of patients who have a severe brain injury with perspectives from mainstream bioethics scholars. We use the notion of an "ethical landscape" as an analogy for the different ethical positions subjects can take-whereby a person's position relative to the landscape makes a difference to the way they experience and interact with it. We show that, in comparison to studying abstract ethics "from above" the ethical landscape, which involves universal generalizations and global judgements, studying ethics empirically "from the ground," within the ethical landscape foregrounds a more plural and differentiated picture. We argue it is important not to treat empirical ethics as secondary to abstract ethics, to treat on-the-ground perspectives as useful only insofar as they can inform ethics from above. Rather, empirical perspectives can illuminate the plural vantage points in ethical judgments, highlight the "lived" nature of ethical reasoning, and point to all ethical vantage points as being significant. This is of epistemic importance to normative ethics, since researchers who pay attention to the various positions in and trajectories through the ethical landscape are unlikely to think about ethics in terms of abstract agency-as can happen with top-down ethics-or to elide agency with the agency of policymakers. Moreover, empirical perspectives may have transformative implications for people on the ground, especially where focus on the potential harms and benefits they face brings their experiences and interests to the forefront of ethical and policy discussion.

PolyWaTT: A polynomial water travel time estimator based on Derivative Dynamic Time Warping and Perceptually Important Points

NASA Astrophysics Data System (ADS)

Claure, Yuri Navarro; Matsubara, Edson Takashi; Padovani, Carlos; Prati, Ronaldo Cristiano

2018-03-01

Traditional methods for estimating timing parameters in hydrological science require a rigorous study of the relations of flow resistance, slope, flow regime, watershed size, water velocity, and other local variables. These studies are mostly based on empirical observations, where the timing parameter is estimated using empirically derived formulas. The application of these studies to other locations is not always direct. The locations in which equations are used should have comparable characteristics to the locations from which such equations have been derived. To overcome this barrier, in this work, we developed a data-driven approach to estimate timing parameters such as travel time. Our proposal estimates timing parameters using historical data of the location without the need of adapting or using empirical formulas from other locations. The proposal only uses one variable measured at two different locations on the same river (for instance, two river-level measurements, one upstream and the other downstream on the same river). The recorded data from each location generates two time series. Our method aligns these two time series using derivative dynamic time warping (DDTW) and perceptually important points (PIP). Using data from timing parameters, a polynomial function generalizes the data by inducing a polynomial water travel time estimator, called PolyWaTT. To evaluate the potential of our proposal, we applied PolyWaTT to three different watersheds: a floodplain ecosystem located in the part of Brazil known as Pantanal, the world's largest tropical wetland area; and the Missouri River and the Pearl River, in United States of America. We compared our proposal with empirical formulas and a data-driven state-of-the-art method. The experimental results demonstrate that PolyWaTT showed a lower mean absolute error than all other methods tested in this study, and for longer distances the mean absolute error achieved by PolyWaTT is three times smaller than empirical formulas.

Examining the Premises Supporting the Empirically Supported Intervention Approach to Social Work Practice

ERIC Educational Resources Information Center

McBeath, Bowen; Briggs, Harold E.; Aisenberg, Eugene

2010-01-01

Federal, state, and local policymakers and funders have increasingly organized human service delivery functions around the selection and implementation of empirically supported interventions (ESIs), under the expectation that service delivery through such intervention frameworks results in improvements in cost-effectiveness and system performance.…

Families and Health: An Empirical Resource Guide for Researchers and Practitioners

ERIC Educational Resources Information Center

Proulx, Christine M.; Snyder, Linley A.

2009-01-01

As evidence mounts indicating that the quality of family relationships affects family member health and that the health of family members influences the quality of family relationships and family functioning, it becomes crucial for family scientists to determine and understand the mechanisms underlying these associations. An empirical resource…

Thermal conductivity of silicon using reverse non-equilibrium molecular dynamics

NASA Astrophysics Data System (ADS)

El-Genk, Mohamed S.; Talaat, Khaled; Cowen, Benjamin J.

2018-05-01

Simulations are performed using the reverse non-equilibrium molecular dynamics (rNEMD) method and the Stillinger-Weber (SW) potential to determine the input parameters for achieving ±1% convergence of the calculated thermal conductivity of silicon. These parameters are then used to investigate the effects of the interatomic potentials of SW, Tersoff II, Environment Dependent Interatomic Potential (EDIP), Second Nearest Neighbor, Modified Embedded-Atom Method (MEAM), and Highly Optimized Empirical Potential MEAM on determining the bulk thermal conductivity as a function of temperature (400-1000 K). At temperatures > 400 K, data collection and swap periods of 15 ns and 150 fs, system size ≥6 × 6 UC2 and system lengths ≥192 UC are adequate for ±1% convergence with all potentials, regardless of the time step size (0.1-0.5 fs). This is also true at 400 K, except for the SW potential, which requires a data collection period ≥30 ns. The calculated bulk thermal conductivities using the rNEMD method and the EDIP potential are close to, but lower than experimental values. The 10% difference at 400 K increases gradually to 20% at 1000 K.

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

Henzler, Katja; Fetisov, Evgenii O.; Galib, Mirza

We will present a description of nucleation phenomena in the condensed phase that takes into account non-ideal solution effects associated with cluster-cluster interaction. To do this we employ aggregation-volume bias Monte Carlo simulation, making the estimation of free-energy of large pre-critical clusters of sizes 10-20 tractable. We will compare and contrast empirical potential and electronic structure (e.g. Density functional theory) based descriptions of molecular interaction associated with the nucleation of CaCO3, highlighting free-energy trends and qualitative differences in populations of pre-critical clusters as a function of supersaturation. The influence of how the precise local interaction influences the non-ideal solution behaviormore » on the nucleation and growth processes will be highlighted. This research was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences.« less

Knowing when to give up: early-rejection stratagems in ligand docking

NASA Astrophysics Data System (ADS)

Skone, Gwyn; Voiculescu, Irina; Cameron, Stephen

2009-10-01

Virtual screening is an important resource in the drug discovery community, of which protein-ligand docking is a significant part. Much software has been developed for this purpose, largely by biochemists and those in related disciplines, who pursue ever more accurate representations of molecular interactions. The resulting tools, however, are very processor-intensive. This paper describes some initial results from a project to review computational chemistry techniques for docking from a non-chemistry standpoint. An abstract blueprint for protein-ligand docking using empirical scoring functions is suggested, and this is used to discuss potential improvements. By introducing computer science tactics such as lazy function evaluation, dramatic increases to throughput can and have been realized using a real-world docking program. Naturally, they can be extended to any system that approximately corresponds to the architecture outlined.

Communication: Quantum molecular dynamics simulation of liquid para-hydrogen by nuclear and electron wave packet approach.

PubMed

Hyeon-Deuk, Kim; Ando, Koji

2014-05-07

Liquid para-hydrogen (p-H2) is a typical quantum liquid which exhibits strong nuclear quantum effects (NQEs) and thus anomalous static and dynamic properties. We propose a real-time simulation method of wave packet (WP) molecular dynamics (MD) based on non-empirical intra- and inter-molecular interactions of non-spherical hydrogen molecules, and apply it to condensed-phase p-H2. The NQEs, such as WP delocalization and zero-point energy, are taken into account without perturbative expansion of prepared model potential functions but with explicit interactions between nuclear and electron WPs. The developed MD simulation for 100 ps with 1200 hydrogen molecules is realized at feasible computational cost, by which basic experimental properties of p-H2 liquid such as radial distribution functions, self-diffusion coefficients, and shear viscosities are all well reproduced.

Population Abundance and Ecosystem Service Provision: The Case of Birds

PubMed Central

Gaston, Kevin J; Cox, Daniel T C; Canavelli, Sonia B; García, Daniel; Hughes, Baz; Maas, Bea; Martínez, Daniel; Ogada, Darcy; Inger, Richard

2018-01-01

Abstract Although there is a diversity of concerns about recent persistent declines in the abundances of many species, the implications for the associated delivery of ecosystem services to people are surprisingly poorly understood. In principle, there are a broad range of potential functional relationships between the abundance of a species or group of species and the magnitude of ecosystem-service provision. Here, we identify the forms these relationships are most likely to take. Focusing on the case of birds, we review the empirical evidence for these functional relationships, with examples of supporting, regulating, and cultural services. Positive relationships between abundance and ecosystem-service provision are the norm (although seldom linear), we found no evidence for hump-shaped relationships, and negative ones were limited to cultural services that value rarity. Given the magnitude of abundance declines among many previously common species, it is likely that there have been substantial losses of ecosystem services, providing important implications for the identification of potential tipping points in relation to defaunation resilience, biodiversity conservation, and human well-being. PMID:29686433

Crosswords to computers: a critical review of popular approaches to cognitive enhancement.

PubMed

Jak, Amy J; Seelye, Adriana M; Jurick, Sarah M

2013-03-01

Cognitive enhancement strategies have gained recent popularity and have the potential to benefit clinical and non-clinical populations. As technology advances and the number of cognitively healthy adults seeking methods of improving or preserving cognitive functioning grows, the role of electronic (e.g., computer and video game based) cognitive training becomes more relevant and warrants greater scientific scrutiny. This paper serves as a critical review of empirical evaluations of publically available electronic cognitive training programs. Many studies have found that electronic training approaches result in significant improvements in trained cognitive tasks. Fewer studies have demonstrated improvements in untrained tasks within the trained cognitive domain, non-trained cognitive domains, or on measures of everyday function. Successful cognitive training programs will elicit effects that generalize to untrained, practical tasks for extended periods of time. Unfortunately, many studies of electronic cognitive training programs are hindered by methodological limitations such as lack of an adequate control group, long-term follow-up and ecologically valid outcome measures. Despite these limitations, evidence suggests that computerized cognitive training has the potential to positively impact one's sense of social connectivity and self-efficacy.

Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets

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

Holden, Zachary C.; Richard, Ryan M.; Herbert, John M., E-mail: herbert@chemistry.ohio-state.edu

2013-12-28

An implementation of Ewald summation for use in mixed quantum mechanics/molecular mechanics (QM/MM) calculations is presented, which builds upon previous work by others that was limited to semi-empirical electronic structure for the QM region. Unlike previous work, our implementation describes the wave function's periodic images using “ChElPG” atomic charges, which are determined by fitting to the QM electrostatic potential evaluated on a real-space grid. This implementation is stable even for large Gaussian basis sets with diffuse exponents, and is thus appropriate when the QM region is described by a correlated wave function. Derivatives of the ChElPG charges with respect tomore » the QM density matrix are a potentially serious bottleneck in this approach, so we introduce a ChElPG algorithm based on atom-centered Lebedev grids. The ChElPG charges thus obtained exhibit good rotational invariance even for sparse grids, enabling significant cost savings. Detailed analysis of the optimal choice of user-selected Ewald parameters, as well as timing breakdowns, is presented.« less

Detonation Product EOS Studies: Using ISLS to Refine Cheetah

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

Zaug, J M; Howard, W M; Fried, L E

2001-08-08

Knowledge of an effective interatomic potential function underlies any effort to predict or rationalize the properties of solids and liquids. The experiments we undertake are directed towards determination of equilibrium and dynamic properties of simple fluids at densities sufficiently high that traditional computational methods and semi-empirical forms successful at ambient conditions may require reconsideration. In this paper we present high-pressure and temperature experimental sound speed data on a simple fluid, methanol. Impulsive Stimulated Light Scattering (ISLS) conducted on diamond-anvil cell (DAC) encapsulated samples offers an experimental approach to determine cross-pair potential interactions through equation of state determinations. In addition themore » kinetics of structural relaxation in fluids can be studied. We compare our experimental results with our thermochemical computational model Cheetah. Computational models are systematically improved with each addition of experimental data.« less

The effect of normal load on polytetrafluoroethylene tribology.

PubMed

Barry, Peter R; Chiu, Patrick Y; Perry, Scott S; Sawyer, W Gregory; Phillpot, Simon R; Sinnott, Susan B

2009-04-08

The tribological behavior of oriented poly(tetrafluoroethylene) (PTFE) sliding surfaces is examined as a function of sliding direction and applied normal load in classical molecular dynamics (MD) simulations. The forces are calculated with the second-generation reactive empirical bond-order potential for short-range interactions, and with a Lennard-Jones potential for long-range interactions. The range of applied normal loads considered is 5-30 nN. The displacement of interfacial atoms from their initial positions during sliding is found to vary by a factor of seven, depending on the relative orientation of the sliding chains. However, within each sliding configuration the magnitude of the interfacial atomic displacements exhibits little dependence on load over the range considered. The predicted friction coefficients are also found to vary with chain orientation and are in excellent quantitative agreement with experimental measurements.

To investigate the relation between pore size and twist angle in enhanced thermoelectric efficient porous armchair graphene nanoribbons

NASA Astrophysics Data System (ADS)

Kaur, Sukhdeep; Randhawa, Deep Kamal Kaur; Bindra Narang, Sukhleen

2018-05-01

Based on Non-Equilibrium Green’s function method, we demonstrate that the twisted deformation is an efficient method to improve the figure of merit ZT of porous armchair graphene nanoribbons AGNRs. The peak value of ZT can be obtained for a certain tunable twist angle. Further analysis shows that the tunable twist angle exhibits an inverse relationship with the pore size laying forth the designers a choice for the larger twists to be replaced by smaller ones simply by increasing the size of the pore. Ballistic transport regime and semi-empirical method using Huckel basis set is used to obtain the electrical properties while the Tersoff potential is employed for the phononic system. These interesting findings indicate that the twisted porous AGNRs can be utilized as designing materials for potential thermoelectric applications.

The effect of normal load on polytetrafluoroethylene tribology

NASA Astrophysics Data System (ADS)

Barry, Peter R.; Chiu, Patrick Y.; Perry, Scott S.; Sawyer, W. Gregory; Phillpot, Simon R.; Sinnott, Susan B.

2009-04-01

The tribological behavior of oriented poly(tetrafluoroethylene) (PTFE) sliding surfaces is examined as a function of sliding direction and applied normal load in classical molecular dynamics (MD) simulations. The forces are calculated with the second-generation reactive empirical bond-order potential for short-range interactions, and with a Lennard-Jones potential for long-range interactions. The range of applied normal loads considered is 5-30 nN. The displacement of interfacial atoms from their initial positions during sliding is found to vary by a factor of seven, depending on the relative orientation of the sliding chains. However, within each sliding configuration the magnitude of the interfacial atomic displacements exhibits little dependence on load over the range considered. The predicted friction coefficients are also found to vary with chain orientation and are in excellent quantitative agreement with experimental measurements.

An Empirical Model for Estimating the Probability of Electrical Short Circuits from Tin Whiskers. Part 2

NASA Technical Reports Server (NTRS)

Courey, Karim; Wright, Clara; Asfour, Shihab; Onar, Arzu; Bayliss, Jon; Ludwig, Larry

2009-01-01

In this experiment, an empirical model to quantify the probability of occurrence of an electrical short circuit from tin whiskers as a function of voltage was developed. This empirical model can be used to improve existing risk simulation models. FIB and TEM images of a tin whisker confirm the rare polycrystalline structure on one of the three whiskers studied. FIB cross-section of the card guides verified that the tin finish was bright tin.

SOURCE PULSE ENHANCEMENT BY DECONVOLUTION OF AN EMPIRICAL GREEN'S FUNCTION.

USGS Publications Warehouse

Mueller, Charles S.

1985-01-01

Observations of the earthquake source-time function are enhanced if path, recording-site, and instrument complexities can be removed from seismograms. Assuming that a small earthquake has a simple source, its seismogram can be treated as an empirical Green's function and deconvolved from the seismogram of a larger and/or more complex earthquake by spectral division. When the deconvolution is well posed, the quotient spectrum represents the apparent source-time function of the larger event. This study shows that with high-quality locally recorded earthquake data it is feasible to Fourier transform the quotient and obtain a useful result in the time domain. In practice, the deconvolution can be stabilized by one of several simple techniques. Application of the method is given. Refs.

Empirical model for the volume-change behavior of debris flows

USGS Publications Warehouse

Cannon, S.H.; ,

1993-01-01

The potential travel down hillsides; movement stops where the volume-change behavior of flows as they travel down hillsides ; movement stops where the volume of actively flowing debris becomes negligible. The average change in volume over distance for 26 recent debris flows in the Honolulu area was assumed to be a function of the slope over which the debris flow traveled, the degree of flow confinement by the channel, and an assigned value for the type of vegetation through which the debris flow traveled. Analysis of the data yielded a relation that can be incorporated into digital elevation models to characterize debris-flow travel on Oahu.

Integrating mediation and moderation to advance theory development and testing.

PubMed

Karazsia, Bryan T; Berlin, Kristoffer S; Armstrong, Bridget; Janicke, David M; Darling, Katherine E

2014-03-01

The concepts and associated analyses of mediation and moderation are important to the field of psychology. Although pediatric psychologists frequently incorporate mediation and moderation in their theories and empirical research, on few occasions have we integrated mediation and moderation. In this article, conceptual reasons for integrating mediation and moderation are offered. We illustrate a model that integrates mediation and moderation. In our illustration, the strength of an indirect or a mediating effect varied as a function of a moderating variable. Clinical implications of the integration of mediation and moderation are discussed, as is the potential of integrated models to advance research programs in pediatric psychology.

Nature, nurture, and development: from evangelism through science toward policy and practice.

PubMed

Rutter, Michael

2002-01-01

During the second half of the 20th century there was an immense increase in both empirical findings on, and conceptual understanding of, the effects of nature, nurture, and developmental processes on psychological functioning--both normal and abnormal. Unfortunately, the good science has also been accompanied by excessive polarizing claims and by unwarranted extrapolations. This article provides a summary review of the real gains in knowledge, outlines some of the misleading claims, and notes the potential for research and for science-led improvements in policies and practice. The need to bring about a better interpretation of genetic, psychosocial, and developmental research strategies and theoretical concepts is emphasized.

Wavelet-bounded empirical mode decomposition for measured time series analysis

NASA Astrophysics Data System (ADS)

Moore, Keegan J.; Kurt, Mehmet; Eriten, Melih; McFarland, D. Michael; Bergman, Lawrence A.; Vakakis, Alexander F.

2018-01-01

Empirical mode decomposition (EMD) is a powerful technique for separating the transient responses of nonlinear and nonstationary systems into finite sets of nearly orthogonal components, called intrinsic mode functions (IMFs), which represent the dynamics on different characteristic time scales. However, a deficiency of EMD is the mixing of two or more components in a single IMF, which can drastically affect the physical meaning of the empirical decomposition results. In this paper, we present a new approached based on EMD, designated as wavelet-bounded empirical mode decomposition (WBEMD), which is a closed-loop, optimization-based solution to the problem of mode mixing. The optimization routine relies on maximizing the isolation of an IMF around a characteristic frequency. This isolation is measured by fitting a bounding function around the IMF in the frequency domain and computing the area under this function. It follows that a large (small) area corresponds to a poorly (well) separated IMF. An optimization routine is developed based on this result with the objective of minimizing the bounding-function area and with the masking signal parameters serving as free parameters, such that a well-separated IMF is extracted. As examples of application of WBEMD we apply the proposed method, first to a stationary, two-component signal, and then to the numerically simulated response of a cantilever beam with an essentially nonlinear end attachment. We find that WBEMD vastly improves upon EMD and that the extracted sets of IMFs provide insight into the underlying physics of the response of each system.

Cannabis and Ecstasy/MDMA (3,4-methylenedioxymethamphetamine): an analysis of their neuropsychobiological interactions in recreational users.

PubMed

Parrott, A C; Milani, R M; Gouzoulis-Mayfrank, E; Daumann, J

2007-01-01

The majority of recreational Ecstasy/MDMA users (90-98%) also take cannabis. This co-drug usage is often viewed as a methodological confound, which needs to be removed statistically. Here we take a rather different approach, and debate the potential complexities of their psychobiological interactions. The ring-substituted amphetamine derivate MDMA (3,4-methylendioxymethamphetmaine, or 'Ecstasy') is a powerful CNS stimulant, whereas cannabis is a relaxant. Their co-usage may reflect opposing effects in three psychobiological areas: arousal, body temperature, and oxidative stress. Firstly MDMA is alerting whereas cannabis is sedating. Secondly MDMA is hyperthermic whereas cannabis is hypothermic. Thirdly MDMA increases oxidative stress whereas cannabinoids are antioxidant. Hence cannabis may modulate the acute and sub-acute reactions to MDMA, reduce the acute hyperthermia induced by MDMA, and ameliorate the oxidative stress caused by MDMA. The limited empirical evidence on each topic will be critically examined. In terms of chronic effects each drug is functionally damaging, so that polydrug users generally display cumulative neurobiological impairments. However in certain aspects their neuropsychobiological effects may interactive rather than additive. In particular, the combined use of cannabis and MDMA may have rather different neuropsychobiological implications, than their separate usage. In order to investigate these potential complexities, future research will need better empirical data on the exact patterns of co-drug usage.

Why are dreams interesting for philosophers? The example of minimal phenomenal selfhood, plus an agenda for future research1

PubMed Central

Metzinger, Thomas

2013-01-01

This metatheoretical paper develops a list of new research targets by exploring particularly promising interdisciplinary contact points between empirical dream research and philosophy of mind. The central example is the MPS-problem. It is constituted by the epistemic goal of conceptually isolating and empirically grounding the phenomenal property of “minimal phenomenal selfhood,” which refers to the simplest form of self-consciousness. In order to precisely describe MPS, one must focus on those conditions that are not only causally enabling, but strictly necessary to bring it into existence. This contribution argues that research on bodiless dreams, asomatic out-of-body experiences, and full-body illusions has the potential to make decisive future contributions. Further items on the proposed list of novel research targets include differentiating the concept of a “first-person perspective” on the subcognitive level; investigating relevant phenomenological and neurofunctional commonalities between mind-wandering and dreaming; comparing the functional depth of embodiment across dream and wake states; and demonstrating that the conceptual consequences of cognitive corruption and systematic rationality deficits in the dream state are much more serious for philosophical epistemology (and, perhaps, the methodology of dream research itself) than commonly assumed. The paper closes by specifying a list of potentially innovative research goals that could serve to establish a stronger connection between dream research and philosophy of mind. PMID:24198793

Assessment of current atomic scale modelling methods for the investigation of nuclear fuels under irradiation: Example of uranium dioxide

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

Bertolus, Marjorie; Krack, Matthias; Freyss, Michel

Multiscale approaches are developed to build more physically based kinetic and mechanical mesoscale models to enhance the predictive capability of fuel performance codes and increase the efficiency of the development of the safer and more innovative nuclear materials needed in the future. Atomic scale methods, and in particular electronic structure and empirical potential methods, form the basis of this multiscale approach. It is therefore essential to know the accuracy of the results computed at this scale if we want to feed them into higher scale models. We focus here on the assessment of the description of interatomic interactions in uraniummore » dioxide using on the one hand electronic structure methods, in particular in the density functional theory (DFT) framework and on the other hand empirical potential methods. These two types of methods are complementary, the former enabling to get results from a minimal amount of input data and further insight into the electronic and magnetic properties, while the latter are irreplaceable for studies where a large number of atoms needs to be considered. We consider basic properties as well as specific ones, which are important for the description of nuclear fuel under irradiation. These are especially energies, which are the main data passed to higher scale models. We limit ourselves to uranium dioxide.« less

Steady-state visual evoked potentials as a research tool in social affective neuroscience

PubMed Central

Wieser, Matthias J.; Miskovic, Vladimir; Keil, Andreas

2017-01-01

Like many other primates, humans place a high premium on social information transmission and processing. One important aspect of this information concerns the emotional state of other individuals, conveyed by distinct visual cues such as facial expressions, overt actions, or by cues extracted from the situational context. A rich body of theoretical and empirical work has demonstrated that these socio-emotional cues are processed by the human visual system in a prioritized fashion, in the service of optimizing social behavior. Furthermore, socio-emotional perception is highly dependent on situational contexts and previous experience. Here, we review current issues in this area of research and discuss the utility of the steady-state visual evoked potential (ssVEP) technique for addressing key empirical questions. Methodological advantages and caveats are discussed with particular regard to quantifying time-varying competition among multiple perceptual objects, trial-by-trial analysis of visual cortical activation, functional connectivity, and the control of low-level stimulus features. Studies on facial expression and emotional scene processing are summarized, with an emphasis on viewing faces and other social cues in emotional contexts, or when competing with each other. Further, because the ssVEP technique can be readily accommodated to studying the viewing of complex scenes with multiple elements, it enables researchers to advance theoretical models of socio-emotional perception, based on complex, quasi-naturalistic viewing situations. PMID:27699794

PHEPS: web-based pH-dependent Protein Electrostatics Server

PubMed Central

Kantardjiev, Alexander A.; Atanasov, Boris P.

2006-01-01

PHEPS (pH-dependent Protein Electrostatics Server) is a web service for fast prediction and experiment planning support, as well as for correlation and analysis of experimentally obtained results, reflecting charge-dependent phenomena in globular proteins. Its implementation is based on long-term experience (PHEI package) and the need to explain measured physicochemical characteristics at the level of protein atomic structure. The approach is semi-empirical and based on a mean field scheme for description and evaluation of global and local pH-dependent electrostatic properties: protein proton binding; ionic sites proton population; free energy electrostatic term; ionic groups proton affinities (pKa,i) and their Coulomb interaction with whole charge multipole; electrostatic potential of whole molecule at fixed pH and pH-dependent local electrostatic potentials at user-defined set of points. The speed of calculation is based on fast determination of distance-dependent pair charge-charge interactions as empirical three exponential function that covers charge–charge, charge–dipole and dipole–dipole contributions. After atomic coordinates input, all standard parameters are used as defaults to facilitate non-experienced users. Special attention was given to interactive addition of non-polypeptide charges, extra ionizable groups with intrinsic pKas or fixed ions. The output information is given as plain-text, readable by ‘RasMol’, ‘Origin’ and the like. The PHEPS server is accessible at . PMID:16845042

Why are dreams interesting for philosophers? The example of minimal phenomenal selfhood, plus an agenda for future research.

PubMed

Metzinger, Thomas

2013-01-01

This metatheoretical paper develops a list of new research targets by exploring particularly promising interdisciplinary contact points between empirical dream research and philosophy of mind. The central example is the MPS-problem. It is constituted by the epistemic goal of conceptually isolating and empirically grounding the phenomenal property of "minimal phenomenal selfhood," which refers to the simplest form of self-consciousness. In order to precisely describe MPS, one must focus on those conditions that are not only causally enabling, but strictly necessary to bring it into existence. This contribution argues that research on bodiless dreams, asomatic out-of-body experiences, and full-body illusions has the potential to make decisive future contributions. Further items on the proposed list of novel research targets include differentiating the concept of a "first-person perspective" on the subcognitive level; investigating relevant phenomenological and neurofunctional commonalities between mind-wandering and dreaming; comparing the functional depth of embodiment across dream and wake states; and demonstrating that the conceptual consequences of cognitive corruption and systematic rationality deficits in the dream state are much more serious for philosophical epistemology (and, perhaps, the methodology of dream research itself) than commonly assumed. The paper closes by specifying a list of potentially innovative research goals that could serve to establish a stronger connection between dream research and philosophy of mind.

Sea Ice Freeboard and Thickness from the 2013 IceBridge ATM and DMS Data in Ross Sea, Antarctica

NASA Astrophysics Data System (ADS)

Xie, H.; Tian, L.; Tang, J.; Ackley, S. F.

2016-12-01

In November (20, 21, 27, and 28) 2013, NASA's IceBridge mission flew over the Ross Sea, Antarctica and collected important sea ice data with the ATM and DMS for the first time. We will present our methods to derive the local sea level and total freeboard for ice thickness retrieval from these two datasets. The methods include (1) leads classification from DMS data using an automated lead detection method, (2) potential leads from the reflectance of less than 0.25 from the ATM laser shots of L1B data, (3) local sea level retrieval based on these qualified ATM laser shots (L1B) within the DMS-derived leads (after outliers removal from the mean ± 2 standard deviation of these ATM elevations), (4) establishment of an empirical equation of local sea level as a function of distance from the starting point of each IceBridge flight, (5) total freeboard retrieval from the ATM L2 elevations by subtracting the local sea level derived from the empirical equation, and (6) ice thickness retrieval. The ice thickness derived from this method will be analyzed and compared with ICESat data (2003-2009) and other available data for the same region at the similar time period. Possible change and potential reasons will be identified and discussed.

Backward jump continuous-time random walk: An application to market trading

NASA Astrophysics Data System (ADS)

Gubiec, Tomasz; Kutner, Ryszard

2010-10-01

The backward jump modification of the continuous-time random walk model or the version of the model driven by the negative feedback was herein derived for spatiotemporal continuum in the context of a share price evolution on a stock exchange. In the frame of the model, we described stochastic evolution of a typical share price on a stock exchange with a moderate liquidity within a high-frequency time scale. The model was validated by satisfactory agreement of the theoretical velocity autocorrelation function with its empirical counterpart obtained for the continuous quotation. This agreement is mainly a result of a sharp backward correlation found and considered in this article. This correlation is a reminiscence of such a bid-ask bounce phenomenon where backward price jump has the same or almost the same length as preceding jump. We suggested that this correlation dominated the dynamics of the stock market with moderate liquidity. Although assumptions of the model were inspired by the market high-frequency empirical data, its potential applications extend beyond the financial market, for instance, to the field covered by the Le Chatelier-Braun principle of contrariness.

Source Characteristics of the Northern Longitudinal Valley, Taiwan Derived from Broadband Strong-Motion Simulation

NASA Astrophysics Data System (ADS)

Wen, Yi-Ying

2018-02-01

The 2014 M L 5.9 Fanglin earthquake occurred at the northern end of the aftershock distribution of the 2013 M L 6.4 Ruisui event and caused strong ground shaking and some damage in the northern part of the Longitudinal Valley. We carried out the strong-motion simulation of the 2014 Fanglin event in the broadband frequency range (0.4-10 Hz) using the empirical Green's function method and then integrated the source models to investigate the source characteristics of the 2013 Ruisui and 2014 Fanglin events. The results show that the dimension of strong motion generation area of the 2013 Ruisui event is smaller, whereas that of the 2014 Fanglin event is comparable with the empirical estimation of inland crustal earthquakes, which indicates the different faulting behaviors. Furthermore, the localized high PGV patch might be caused by the radiation energy amplified by the local low-velocity structure in the northern Longitudinal Valley. Additional study issues are required for building up the knowledge of the potential seismic hazard related to moderate-large events for various seismogenic areas in Taiwan.

Measurement, methods, and divergent patterns: Reassessing the effects of same-sex parents.

PubMed

Cheng, Simon; Powell, Brian

2015-07-01

Scholars have noted that survey analysis of small subsamples-for example, same-sex parent families-is sensitive to researchers' analytical decisions, and even small differences in coding can profoundly shape empirical patterns. As an illustration, we reassess the findings of a recent article by Regnerus regarding the implications of being raised by gay and lesbian parents. Taking a close look at the New Family Structures Study (NFSS), we demonstrate the potential for misclassifying a non-negligible number of respondents as having been raised by parents who had a same-sex romantic relationship. We assess the implications of these possible misclassifications, along with other methodological considerations, by reanalyzing the NFSS in seven steps. The reanalysis offers evidence that the empirical patterns showcased in the original Regnerus article are fragile-so fragile that they appear largely a function of these possible misclassifications and other methodological choices. Our replication and reanalysis of Regnerus's study offer a cautionary illustration of the importance of double checking and critically assessing the implications of measurement and other methodological decisions in our and others' research. Copyright © 2015 Elsevier Inc. All rights reserved.

Improved Model Fitting for the Empirical Green's Function Approach Using Hierarchical Models

NASA Astrophysics Data System (ADS)

Van Houtte, Chris; Denolle, Marine

2018-04-01

Stress drops calculated from source spectral studies currently show larger variability than what is implied by empirical ground motion models. One of the potential origins of the inflated variability is the simplified model-fitting techniques used in most source spectral studies. This study examines a variety of model-fitting methods and shows that the choice of method can explain some of the discrepancy. The preferred method is Bayesian hierarchical modeling, which can reduce bias, better quantify uncertainties, and allow additional effects to be resolved. Two case study earthquakes are examined, the 2016 MW7.1 Kumamoto, Japan earthquake and a MW5.3 aftershock of the 2016 MW7.8 Kaikōura earthquake. By using hierarchical models, the variation of the corner frequency, fc, and the falloff rate, n, across the focal sphere can be retrieved without overfitting the data. Other methods commonly used to calculate corner frequencies may give substantial biases. In particular, if fc was calculated for the Kumamoto earthquake using an ω-square model, the obtained fc could be twice as large as a realistic value.

The importance of nuclear quantum effects in spectral line broadening of optical spectra and electrostatic properties in aromatic chromophores.

PubMed

Law, Y K; Hassanali, A A

2018-03-14

In this work, we examine the importance of nuclear quantum effects on capturing the line broadening and vibronic structure of optical spectra. We determine the absorption spectra of three aromatic molecules indole, pyridine, and benzene using time dependent density functional theory with several molecular dynamics sampling protocols: force-field based empirical potentials, ab initio simulations, and finally path-integrals for the inclusion of nuclear quantum effects. We show that the absorption spectrum for all these chromophores are similarly broadened in the presence of nuclear quantum effects regardless of the presence of hydrogen bond donor or acceptor groups. We also show that simulations incorporating nuclear quantum effects are able to reproduce the heterogeneous broadening of the absorption spectra even with empirical force fields. The spectral broadening associated with nuclear quantum effects can be accounted for by the broadened distribution of chromophore size as revealed by a particle in the box model. We also highlight the role that nuclear quantum effects have on the underlying electronic structure of aromatic molecules as probed by various electrostatic properties.

The importance of nuclear quantum effects in spectral line broadening of optical spectra and electrostatic properties in aromatic chromophores

NASA Astrophysics Data System (ADS)

Law, Y. K.; Hassanali, A. A.

2018-03-01

In this work, we examine the importance of nuclear quantum effects on capturing the line broadening and vibronic structure of optical spectra. We determine the absorption spectra of three aromatic molecules indole, pyridine, and benzene using time dependent density functional theory with several molecular dynamics sampling protocols: force-field based empirical potentials, ab initio simulations, and finally path-integrals for the inclusion of nuclear quantum effects. We show that the absorption spectrum for all these chromophores are similarly broadened in the presence of nuclear quantum effects regardless of the presence of hydrogen bond donor or acceptor groups. We also show that simulations incorporating nuclear quantum effects are able to reproduce the heterogeneous broadening of the absorption spectra even with empirical force fields. The spectral broadening associated with nuclear quantum effects can be accounted for by the broadened distribution of chromophore size as revealed by a particle in the box model. We also highlight the role that nuclear quantum effects have on the underlying electronic structure of aromatic molecules as probed by various electrostatic properties.

Backward jump continuous-time random walk: an application to market trading.

PubMed

Gubiec, Tomasz; Kutner, Ryszard

2010-10-01

The backward jump modification of the continuous-time random walk model or the version of the model driven by the negative feedback was herein derived for spatiotemporal continuum in the context of a share price evolution on a stock exchange. In the frame of the model, we described stochastic evolution of a typical share price on a stock exchange with a moderate liquidity within a high-frequency time scale. The model was validated by satisfactory agreement of the theoretical velocity autocorrelation function with its empirical counterpart obtained for the continuous quotation. This agreement is mainly a result of a sharp backward correlation found and considered in this article. This correlation is a reminiscence of such a bid-ask bounce phenomenon where backward price jump has the same or almost the same length as preceding jump. We suggested that this correlation dominated the dynamics of the stock market with moderate liquidity. Although assumptions of the model were inspired by the market high-frequency empirical data, its potential applications extend beyond the financial market, for instance, to the field covered by the Le Chatelier-Braun principle of contrariness.

Electrocardiogram signal denoising based on empirical mode decomposition technique: an overview

NASA Astrophysics Data System (ADS)

Han, G.; Lin, B.; Xu, Z.

2017-03-01

Electrocardiogram (ECG) signal is nonlinear and non-stationary weak signal which reflects whether the heart is functioning normally or abnormally. ECG signal is susceptible to various kinds of noises such as high/low frequency noises, powerline interference and baseline wander. Hence, the removal of noises from ECG signal becomes a vital link in the ECG signal processing and plays a significant role in the detection and diagnosis of heart diseases. The review will describe the recent developments of ECG signal denoising based on Empirical Mode Decomposition (EMD) technique including high frequency noise removal, powerline interference separation, baseline wander correction, the combining of EMD and Other Methods, EEMD technique. EMD technique is a quite potential and prospective but not perfect method in the application of processing nonlinear and non-stationary signal like ECG signal. The EMD combined with other algorithms is a good solution to improve the performance of noise cancellation. The pros and cons of EMD technique in ECG signal denoising are discussed in detail. Finally, the future work and challenges in ECG signal denoising based on EMD technique are clarified.

Dissociative identity disorder: An empirical overview.

PubMed

Dorahy, Martin J; Brand, Bethany L; Sar, Vedat; Krüger, Christa; Stavropoulos, Pam; Martínez-Taboas, Alfonso; Lewis-Fernández, Roberto; Middleton, Warwick

2014-05-01

Despite its long and auspicious place in the history of psychiatry, dissociative identity disorder (DID) has been associated with controversy. This paper aims to examine the empirical data related to DID and outline the contextual challenges to its scientific investigation. The overview is limited to DID-specific research in which one or more of the following conditions are met: (i) a sample of participants with DID was systematically investigated, (ii) psychometrically-sound measures were utilised, (iii) comparisons were made with other samples, (iv) DID was differentiated from other disorders, including other dissociative disorders, (v) extraneous variables were controlled or (vi) DID diagnosis was confirmed. Following an examination of challenges to research, data are organised around the validity and phenomenology of DID, its aetiology and epidemiology, the neurobiological and cognitive correlates of the disorder, and finally its treatment. DID was found to be a complex yet valid disorder across a range of markers. It can be accurately discriminated from other disorders, especially when structured diagnostic interviews assess identity alterations and amnesia. DID is aetiologically associated with a complex combination of developmental and cultural factors, including severe childhood relational trauma. The prevalence of DID appears highest in emergency psychiatric settings and affects approximately 1% of the general population. Psychobiological studies are beginning to identify clear correlates of DID associated with diverse brain areas and cognitive functions. They are also providing an understanding of the potential metacognitive origins of amnesia. Phase-oriented empirically-guided treatments are emerging for DID. The empirical literature on DID is accumulating, although some areas remain under-investigated. Existing data show DID as a complex, valid and not uncommon disorder, associated with developmental and cultural variables, that is amenable to psychotherapeutic intervention.

An upper bound on the electrical conductivity of hydrated oceanic mantle at the onset of dehydration melting

NASA Astrophysics Data System (ADS)

Naif, Samer

2018-01-01

Electrical conductivity soundings provide important constraints on the thermal and hydration state of the mantle. Recent seafloor magnetotelluric surveys have imaged the electrical conductivity structure of the oceanic upper mantle over a variety of plate ages. All regions show high conductivity (0.02 to 0.2 S/m) at 50 to 150 km depths that cannot be explained with a sub-solidus dry mantle regime without unrealistic temperature gradients. Instead, the conductivity observations require either a small amount of water stored in nominally anhydrous minerals or the presence of interconnected partial melts. This ambiguity leads to dramatically different interpretations on the origin of the asthenosphere. Here, I apply the damp peridotite solidus together with plate cooling models to determine the amount of H2O needed to induce dehydration melting as a function of depth and plate age. Then, I use the temperature and water content estimates to calculate the electrical conductivity of the oceanic mantle with a two-phase mixture of olivine and pyroxene from several competing empirical conductivity models. This represents the maximum potential conductivity of sub-solidus oceanic mantle at the limit of hydration. The results show that partial melt is required to explain the subset of the high conductivity observations beneath young seafloor, irrespective of which empirical model is applied. In contrast, the end-member empirical models predict either nearly dry (<20 wt ppm H2O) or slightly damp (<200 wt ppm H2O) asthenosphere for observations of mature seafloor. Since the former estimate is too dry compared with geochemical constraints from mid-ocean ridge basalts, this suggests the effect of water on mantle conductivity is less pronounced than currently predicted by the conductive end-member empirical model.

Health status and health dynamics in an empirical model of expected longevity.

PubMed

Benítez-Silva, Hugo; Ni, Huan

2008-05-01

Expected longevity is an important factor influencing older individuals' decisions such as consumption, savings, purchase of life insurance and annuities, claiming of Social Security benefits, and labor supply. It has also been shown to be a good predictor of actual longevity, which in turn is highly correlated with health status. A relatively new literature on health investments under uncertainty, which builds upon the seminal work by Grossman [Grossman, M., 1972. On the concept of health capital and demand for health. Journal of Political Economy 80, 223-255] has directly linked longevity with characteristics, behaviors, and decisions by utility maximizing agents. Our empirical model can be understood within that theoretical framework as estimating a production function of longevity. Using longitudinal data from the Health and Retirement Study, we directly incorporate health dynamics in explaining the variation in expected longevities, and compare two alternative measures of health dynamics: the self-reported health change, and the computed health change based on self-reports of health status. In 38% of the reports in our sample, computed health changes are inconsistent with the direct report on health changes over time. And another 15% of the sample can suffer from information losses if computed changes are used to assess changes in actual health. These potentially serious problems raise doubts regarding the use and interpretation of the computed health changes and even the lagged measures of self-reported health as controls for health dynamics in a variety of empirical settings. Our empirical results, controlling for both subjective and objective measures of health status and unobserved heterogeneity in reporting, suggest that self-reported health changes are a preferred measure of health dynamics.

An HIV Epidemic Model Based on Viral Load Dynamics: Value in Assessing Empirical Trends in HIV Virulence and Community Viral Load

PubMed Central

Herbeck, Joshua T.; Mittler, John E.; Gottlieb, Geoffrey S.; Mullins, James I.

2014-01-01

Trends in HIV virulence have been monitored since the start of the AIDS pandemic, as studying HIV virulence informs our understanding of HIV epidemiology and pathogenesis. Here, we model changes in HIV virulence as a strictly evolutionary process, using set point viral load (SPVL) as a proxy, to make inferences about empirical SPVL trends from longitudinal HIV cohorts. We develop an agent-based epidemic model based on HIV viral load dynamics. The model contains functions for viral load and transmission, SPVL and disease progression, viral load trajectories in multiple stages of infection, and the heritability of SPVL across transmissions. We find that HIV virulence evolves to an intermediate level that balances infectiousness with longer infected lifespans, resulting in an optimal SPVL∼4.75 log10 viral RNA copies/mL. Adaptive viral evolution may explain observed HIV virulence trends: our model produces SPVL trends with magnitudes that are broadly similar to empirical trends. With regard to variation among studies in empirical SPVL trends, results from our model suggest that variation may be explained by the specific epidemic context, e.g. the mean SPVL of the founding lineage or the age of the epidemic; or improvements in HIV screening and diagnosis that results in sampling biases. We also use our model to examine trends in community viral load, a population-level measure of HIV viral load that is thought to reflect a population's overall transmission potential. We find that community viral load evolves in association with SPVL, in the absence of prevention programs such as antiretroviral therapy, and that the mean community viral load is not necessarily a strong predictor of HIV incidence. PMID:24945322

Why are you telling me that? A conceptual model of the social function of autobiographical memory.

PubMed

Alea, Nicole; Bluck, Susan

2003-03-01

In an effort to stimulate and guide empirical work within a functional framework, this paper provides a conceptual model of the social functions of autobiographical memory (AM) across the lifespan. The model delineates the processes and variables involved when AMs are shared to serve social functions. Components of the model include: lifespan contextual influences, the qualitative characteristics of memory (emotionality and level of detail recalled), the speaker's characteristics (age, gender, and personality), the familiarity and similarity of the listener to the speaker, the level of responsiveness during the memory-sharing process, and the nature of the social relationship in which the memory sharing occurs (valence and length of the relationship). These components are shown to influence the type of social function served and/or, the extent to which social functions are served. Directions for future empirical work to substantiate the model and hypotheses derived from the model are provided.

Reprogramming cellular functions with engineered membrane proteins.

PubMed

Arber, Caroline; Young, Melvin; Barth, Patrick

2017-10-01

Taking inspiration from Nature, synthetic biology utilizes and modifies biological components to expand the range of biological functions for engineering new practical devices and therapeutics. While early breakthroughs mainly concerned the design of gene circuits, recent efforts have focused on engineering signaling pathways to reprogram cellular functions. Since signal transduction across cell membranes initiates and controls intracellular signaling, membrane receptors have been targeted by diverse protein engineering approaches despite limited mechanistic understanding of their function. The modular architecture of several receptor families has enabled the empirical construction of chimeric receptors combining domains from distinct native receptors which have found successful immunotherapeutic applications. Meanwhile, progress in membrane protein structure determination, computational modeling and rational design promise to foster the engineering of a broader range of membrane receptor functions. Marrying empirical and rational membrane protein engineering approaches should enable the reprogramming of cells with widely diverse fine-tuned functions. Copyright © 2017 Elsevier Ltd. All rights reserved.

Comparison of two interpolation methods for empirical mode decomposition based evaluation of radiographic femur bone images.

PubMed

Udhayakumar, Ganesan; Sujatha, Chinnaswamy Manoharan; Ramakrishnan, Swaminathan

2013-01-01

Analysis of bone strength in radiographic images is an important component of estimation of bone quality in diseases such as osteoporosis. Conventional radiographic femur bone images are used to analyze its architecture using bi-dimensional empirical mode decomposition method. Surface interpolation of local maxima and minima points of an image is a crucial part of bi-dimensional empirical mode decomposition method and the choice of appropriate interpolation depends on specific structure of the problem. In this work, two interpolation methods of bi-dimensional empirical mode decomposition are analyzed to characterize the trabecular femur bone architecture of radiographic images. The trabecular bone regions of normal and osteoporotic femur bone images (N = 40) recorded under standard condition are used for this study. The compressive and tensile strength regions of the images are delineated using pre-processing procedures. The delineated images are decomposed into their corresponding intrinsic mode functions using interpolation methods such as Radial basis function multiquadratic and hierarchical b-spline techniques. Results show that bi-dimensional empirical mode decomposition analyses using both interpolations are able to represent architectural variations of femur bone radiographic images. As the strength of the bone depends on architectural variation in addition to bone mass, this study seems to be clinically useful.

Computational models of basal-ganglia pathway functions: focus on functional neuroanatomy

PubMed Central

Schroll, Henning; Hamker, Fred H.

2013-01-01

Over the past 15 years, computational models have had a considerable impact on basal-ganglia research. Most of these models implement multiple distinct basal-ganglia pathways and assume them to fulfill different functions. As there is now a multitude of different models, it has become complex to keep track of their various, sometimes just marginally different assumptions on pathway functions. Moreover, it has become a challenge to oversee to what extent individual assumptions are corroborated or challenged by empirical data. Focusing on computational, but also considering non-computational models, we review influential concepts of pathway functions and show to what extent they are compatible with or contradict each other. Moreover, we outline how empirical evidence favors or challenges specific model assumptions and propose experiments that allow testing assumptions against each other. PMID:24416002

Probabilistic delay differential equation modeling of event-related potentials.

PubMed

Ostwald, Dirk; Starke, Ludger

2016-08-01

"Dynamic causal models" (DCMs) are a promising approach in the analysis of functional neuroimaging data due to their biophysical interpretability and their consolidation of functional-segregative and functional-integrative propositions. In this theoretical note we are concerned with the DCM framework for electroencephalographically recorded event-related potentials (ERP-DCM). Intuitively, ERP-DCM combines deterministic dynamical neural mass models with dipole-based EEG forward models to describe the event-related scalp potential time-series over the entire electrode space. Since its inception, ERP-DCM has been successfully employed to capture the neural underpinnings of a wide range of neurocognitive phenomena. However, in spite of its empirical popularity, the technical literature on ERP-DCM remains somewhat patchy. A number of previous communications have detailed certain aspects of the approach, but no unified and coherent documentation exists. With this technical note, we aim to close this gap and to increase the technical accessibility of ERP-DCM. Specifically, this note makes the following novel contributions: firstly, we provide a unified and coherent review of the mathematical machinery of the latent and forward models constituting ERP-DCM by formulating the approach as a probabilistic latent delay differential equation model. Secondly, we emphasize the probabilistic nature of the model and its variational Bayesian inversion scheme by explicitly deriving the variational free energy function in terms of both the likelihood expectation and variance parameters. Thirdly, we detail and validate the estimation of the model with a special focus on the explicit form of the variational free energy function and introduce a conventional nonlinear optimization scheme for its maximization. Finally, we identify and discuss a number of computational issues which may be addressed in the future development of the approach. Copyright © 2016 Elsevier Inc. All rights reserved.

Harmonic Dynamics of Proteins: Normal Modes and Fluctuations in Bovine Pancreatic Trypsin Inhibitor

NASA Astrophysics Data System (ADS)

Brooks, Bernard; Karplus, Martin

1983-11-01

A normal mode analysis making use of an empirical potential function including local and nonlocal (nonbonded) interactions is performed for the bovine pancreatic trypsin inhibitor in the full conformational space of the molecule (1,740 degrees of freedom); that is, all bond lengths and angles, as well as dihedral angles, are included for the 580-atom system consisting of all heavy atoms and polar hydrogens. The heavy-atom frequency spectrum shows a dense distribution between 3 and 1,800 cm-1, with 350 modes below 216 cm-1. Most of the low-frequency modes, of which many have significant anharmonic character, are found to be delocalized over the protein. The root-mean-square amplitudes of the atomic fluctuations are calculated at 300 K from the normal modes and compared with those obtained from a solution molecular dynamics simulation based on the same potential function; very good agreement is obtained for the variation in the main-chain fluctuations as a function of residue number, though larger differences occur for the side chains. The fluctuations are generally, though not always, dominated by frequencies below 30 cm-1, in accord with the results of the dynamics simulation. The vibrational contributions to the thermodynamic properties of the protein are calculated as a function of temperature; the effects of perturbations on the spectrum, suggested for ligand or substrate binding, are examined. The analysis demonstrates that, in spite of the anharmonic contributions to the potential, a normal mode description can provide useful results concerning the internal motions of proteins.

The utility of health and wealth.

PubMed

Levy, Moshe; Nir, Adi Rizansky

2012-03-01

Tradeoffs between health and wealth are among the most important decisions individuals make, and are central to social and economic policy. Yet, only a few studies have investigated the utility of health and wealth empirically. This paper investigates this utility function both theoretically and empirically. We conduct detailed personal interviews with 180 cancer patients, and also obtain questionnaires from 132 diabetes patients. We find strong support for the utility function U(h, w)=h·log(w), where h denotes health and w denotes wealth. Copyright © 2012 Elsevier B.V. All rights reserved.

Method and apparatus for determining diameter and wall thickness of minute hollow spherical shells

DOEpatents

Steinman, D.A.

1980-05-30

Method and apparatus for determining diameter and wall thickness of hollow microspheres or shells wherein terminal velocities of shells traveling in fluid-filled conduits of differing diameters are measured. A wall-effect factor is determined as a ratio of the terminal velocities, and shell outside diameter may then be ascertained as a predetermined empirical function of wall-effect factor. For shells of known outside diameter, wall thickness may then be ascertained as a predetermined empirical function of terminal velocity in either conduit.

Method and apparatus for determining diameter and wall thickness of minute hollow spherical shells

DOEpatents

Steinman, David A.

1982-01-01

Method and apparatus for determining diameter and wall thickness of hollow microspheres or shells wherein terminal velocities of shells traveling in fluid-filled conduits of differing diameters are measured. A wall-effect factor is determined as a ratio of the terminal velocities, and shell outside diameter may then be ascertained as a predetermined empirical function of wall-effect factor. For shells of known outside diameter, wall thickness may then be ascertained as a predetermined empirical function of terminal velocity in either conduit.

Apparent multifractality of self-similar Lévy processes

NASA Astrophysics Data System (ADS)

Zamparo, Marco

2017-07-01

Scaling properties of time series are usually studied in terms of the scaling laws of empirical moments, which are the time average estimates of moments of the dynamic variable. Nonlinearities in the scaling function of empirical moments are generally regarded as a sign of multifractality in the data. We show that, except for the Brownian motion, this method fails to disclose the correct monofractal nature of self-similar Lévy processes. We prove that for this class of processes it produces apparent multifractality characterised by a piecewise-linear scaling function with two different regimes, which match at the stability index of the considered process. This result is motivated by previous numerical evidence. It is obtained by introducing an appropriate stochastic normalisation which is able to cure empirical moments, without hiding their dependence on time, when moments they aim at estimating do not exist.

The Empirical Link between Program Development and the Performance Needs of Professionals and Executives.

ERIC Educational Resources Information Center

Baehr, Melany E.

1984-01-01

An empirical procedure to determine areas of required development for personnel in three management hierarchies (line, professional, and sales) involves a job analysis of nine key positions in these hierarchies, determination of learning needs for each job function, and development of program curricula for each need. (SK)

Compassion: An Evolutionary Analysis and Empirical Review

ERIC Educational Resources Information Center

Goetz, Jennifer L.; Keltner, Dacher; Simon-Thomas, Emiliana

2010-01-01

What is compassion? And how did it evolve? In this review, we integrate 3 evolutionary arguments that converge on the hypothesis that compassion evolved as a distinct affective experience whose primary function is to facilitate cooperation and protection of the weak and those who suffer. Our empirical review reveals compassion to have distinct…

Understanding Adoptive Families: An Integrative Review of Empirical Research and Future Directions for Counseling Psychology

ERIC Educational Resources Information Center

O'Brien, Karen M.; Zamostny, Kathy P.

2003-01-01

Contrary to societal stereotypes about adoption, this integrative review of published empirical research on adoptive families noted several positive and few negative out-comes with regard to satisfaction with the adoption, familial functioning, and parent-child communication. The critical analysis of 38 studies on adoptive families revealed a…

Modeling Lolium perenne L. roots in the presence of empirical black holes

USDA-ARS?s Scientific Manuscript database

Plant root models are designed for understanding structural or functional aspects of root systems. When a process is not thoroughly understood, a black box object is used. However, when a process exists but empirical data do not indicate its existence, you have a black hole. The object of this re...

Color psychology: effects of perceiving color on psychological functioning in humans.

PubMed

Elliot, Andrew J; Maier, Markus A

2014-01-01

Color is a ubiquitous perceptual stimulus that is often considered in terms of aesthetics. Here we review theoretical and empirical work that looks beyond color aesthetics to the link between color and psychological functioning in humans. We begin by setting a historical context for research in this area, particularly highlighting methodological issues that hampered earlier empirical work. We proceed to overview theoretical and methodological advances during the past decade and conduct a review of emerging empirical findings. Our empirical review focuses especially on color in achievement and affiliation/attraction contexts, but it also covers work on consumer behavior as well as food and beverage evaluation and consumption. The review clearly shows that color can carry important meaning and can have an important impact on people's affect, cognition, and behavior. The literature remains at a nascent stage of development, however, and we note that considerable work on boundary conditions, moderators, and real-world generalizability is needed before strong conceptual statements and recommendations for application are warranted. We provide suggestions for future research and conclude by emphasizing the broad promise of research in this area.

Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route.

PubMed

Benavides, A L; Aragones, J L; Vega, C

2016-03-28

The solubility of NaCl in water is evaluated by using three force field models: Joung-Cheatham for NaCl dissolved in two different water models (SPC/E and TIP4P/2005) and Smith Dang NaCl model in SPC/E water. The methodology based on free-energy calculations [E. Sanz and C. Vega, J. Chem. Phys. 126, 014507 (2007)] and [J. L. Aragones et al., J. Chem. Phys. 136, 244508 (2012)] has been used, except, that all calculations for the NaCl in solution were obtained by using molecular dynamics simulations with the GROMACS package instead of homemade MC programs. We have explored new lower molalities and made longer runs to improve the accuracy of the calculations. Exploring the low molality region allowed us to obtain an analytical expression for the chemical potential of the ions in solution as a function of molality valid for a wider range of molalities, including the infinite dilute case. These new results are in better agreement with recent estimations of the solubility obtained with other methodologies. Besides, two empirical simple rules have been obtained to have a rough estimate of the solubility of a certain model, by analyzing the ionic pairs formation as a function of molality and/or by calculating the difference between the NaCl solid chemical potential and the standard chemical potential of the salt in solution.

Empirical estimates to reduce modeling uncertainties of soil organic carbon in permafrost regions: a review of recent progress and remaining challenges

USGS Publications Warehouse

Mishra, U.; Jastrow, J.D.; Matamala, R.; Hugelius, G.; Koven, C.D.; Harden, Jennifer W.; Ping, S.L.; Michaelson, G.J.; Fan, Z.; Miller, R.M.; McGuire, A.D.; Tarnocai, C.; Kuhry, P.; Riley, W.J.; Schaefer, K.; Schuur, E.A.G.; Jorgenson, M.T.; Hinzman, L.D.

2013-01-01

The vast amount of organic carbon (OC) stored in soils of the northern circumpolar permafrost region is a potentially vulnerable component of the global carbon cycle. However, estimates of the quantity, decomposability, and combustibility of OC contained in permafrost-region soils remain highly uncertain, thereby limiting our ability to predict the release of greenhouse gases due to permafrost thawing. Substantial differences exist between empirical and modeling estimates of the quantity and distribution of permafrost-region soil OC, which contribute to large uncertainties in predictions of carbon–climate feedbacks under future warming. Here, we identify research challenges that constrain current assessments of the distribution and potential decomposability of soil OC stocks in the northern permafrost region and suggest priorities for future empirical and modeling studies to address these challenges.

On the role of general system theory for functional neuroimaging.

PubMed

Stephan, Klaas Enno

2004-12-01

One of the most important goals of neuroscience is to establish precise structure-function relationships in the brain. Since the 19th century, a major scientific endeavour has been to associate structurally distinct cortical regions with specific cognitive functions. This was traditionally accomplished by correlating microstructurally defined areas with lesion sites found in patients with specific neuropsychological symptoms. Modern neuroimaging techniques with high spatial resolution have promised an alternative approach, enabling non-invasive measurements of regionally specific changes of brain activity that are correlated with certain components of a cognitive process. Reviewing classic approaches towards brain structure-function relationships that are based on correlational approaches, this article argues that these approaches are not sufficient to provide an understanding of the operational principles of a dynamic system such as the brain but must be complemented by models based on general system theory. These models reflect the connectional structure of the system under investigation and emphasize context-dependent couplings between the system elements in terms of effective connectivity. The usefulness of system models whose parameters are fitted to measured functional imaging data for testing hypotheses about structure-function relationships in the brain and their potential for clinical applications is demonstrated by several empirical examples.

On the role of general system theory for functional neuroimaging

PubMed Central

Stephan, Klaas Enno

2004-01-01

One of the most important goals of neuroscience is to establish precise structure–function relationships in the brain. Since the 19th century, a major scientific endeavour has been to associate structurally distinct cortical regions with specific cognitive functions. This was traditionally accomplished by correlating microstructurally defined areas with lesion sites found in patients with specific neuropsychological symptoms. Modern neuroimaging techniques with high spatial resolution have promised an alternative approach, enabling non-invasive measurements of regionally specific changes of brain activity that are correlated with certain components of a cognitive process. Reviewing classic approaches towards brain structure–function relationships that are based on correlational approaches, this article argues that these approaches are not sufficient to provide an understanding of the operational principles of a dynamic system such as the brain but must be complemented by models based on general system theory. These models reflect the connectional structure of the system under investigation and emphasize context-dependent couplings between the system elements in terms of effective connectivity. The usefulness of system models whose parameters are fitted to measured functional imaging data for testing hypotheses about structure–function relationships in the brain and their potential for clinical applications is demonstrated by several empirical examples. PMID:15610393

The functional-cognitive framework for psychological research: Controversies and resolutions.

PubMed

Hughes, Sean; De Houwer, Jan; Perugini, Marco

2016-02-01

The scientific goals, values and assumptions of functional and cognitive researchers have propelled them down two very different scientific pathways. Many have, and continue to argue, that these differences undermine any potential communication and collaboration between the two traditions. We explore a different view on this debate. Specifically, we focus on the Functional-Cognitive (FC) framework, and in particular, the idea that cognitive and functional researchers can and should interact to the benefit of both. Our article begins with a short introduction to the FC framework. We sweep aside misconceptions about the framework, present the original version as it was outlined by De Houwer (2011) and then offer our most recent thoughts on how it should be implemented. Thereafter, we reflect on its strengths and weaknesses, clarify the functional (effect-centric vs. analytic-abstractive) level and consider its many implications for cognitive research and theorising. In the final section, we briefly review the articles contained in this Special Issue. These contributions provide clear examples of the conceptual, empirical and methodological developments that can emerge when cognitive, clinical, personality and neuroscientists fully engage with the functional-cognitive perspective. © 2015 International Union of Psychological Science.

The Civic Effects of Schools: Theory and Empirics

ERIC Educational Resources Information Center

Bischoff, Kendra

2016-01-01

In concert with policy trends, theory and research on the ways in which school context affects student outcomes have focused almost exclusively on academic achievement in recent years. Given the fundamental role that schools should play in civic education, and the potential for schools to affect civic equality, more empirical and theoretical…

Gathering Empirical Evidence Concerning Links between Computer Aided Design (CAD) and Creativity

ERIC Educational Resources Information Center

Musta'amal, Aede Hatib; Norman, Eddie; Hodgson, Tony

2009-01-01

Discussion is often reported concerning potential links between computer-aided designing and creativity, but there is a lack of systematic enquiry to gather empirical evidence concerning such links. This paper reports an indication of findings from other research studies carried out in contexts beyond general education that have sought evidence…

A Glimpse of Challenges and Benefits Associated with Collaborative Postgraduate Programmes in Sub-Saharan African Universities

ERIC Educational Resources Information Center

Mundia, Lisho C.

2017-01-01

The paper presents empirical findings on the potential benefits and challenges associated with collaborative postgraduate programs between African universities. It reflects the empirical benefits and challenges towards a collaborative master in the fields of Earth Observation, Geographical Information Science (GIS) and Remote Sensing. The research…

Why Do People Need Self-Esteem? A Theoretical and Empirical Review

ERIC Educational Resources Information Center

Pyszczynsi, Tom; Greenberg, Jeff; Solomon, Sheldon; Arndt, Jamie; Schimel, Jeff

2004-01-01

Terror management theory (TMT; J. Greenberg, T. Pyszczynski, & S. Solomon, 1986) posits that people are motivated to pursue positive self-evaluations because self-esteem provides a buffer against the omnipresent potential for anxiety engendered by the uniquely human awareness of mortality. Empirical evidence relevant to the theory is reviewed…

An Empirical Assessment of an Activity to Teach Sensory Change in Aging

ERIC Educational Resources Information Center

Dickinson, Paige E.; Schwarzmueller, April; Martin, Bret

2014-01-01

This study empirically tested the effectiveness of a brief, inexpensive aging simulation activity to educate traditional-aged students about sensory declines and their potential causes in older adulthood development. Students in a life-span development course wore specific props (e.g., thick gloves, earplugs, and obscured glasses) to simulate…

A Poststructuralist View on Student's Project Groups: Possibilities and Limitations

ERIC Educational Resources Information Center

Christensen, Gerd

2016-01-01

The aim of this paper is to demonstrate how poststructuralism and social constructionism can contribute to the empirical research on groups in problem-based learning (PBL). The paper outlines the analytical complexity and shows, through empirical examples, the potentials and limitations of this perspective as an alternative to traditional group…

Review of applicability of existing functional status measures to the study of workers with musculoskeletal disorders of the neck and upper limb.

PubMed

Stock, S R; Cole, D C; Tugwell, P; Streiner, D

1996-06-01

Both epidemiologic studies of the factors that contribute to the development of work-related musculoskeletal disorders of the neck and upper limb and intervention studies that test the effectiveness of workplace ergonomic and organizational changes are needed to provide empiric evidence for preventive strategies. This study reviews the relevance and comprehensiveness of existing functional status instruments for epidemiologic studies of work-related neck and upper limb disorders. Twelve domains were identified as the major areas of life affected by workers' neck and upper extremity disorder(s): work, household and family responsibilities, self-care, transportation/driving, sexual activity, sleep, social activities, recreational activities, mood, self-esteem, financial effects, and iatrogenic effects of assessments and treatment. Fifty-two functional status instruments were identified. Of these, 21 met the specified criteria as potentially relevant and were rated on the 3-point scale for relevance and comprehensiveness for each domain. None of the instruments covered all 12 domains adequately.

Plant water potential improves prediction of empirical stomatal models.

PubMed

Anderegg, William R L; Wolf, Adam; Arango-Velez, Adriana; Choat, Brendan; Chmura, Daniel J; Jansen, Steven; Kolb, Thomas; Li, Shan; Meinzer, Frederick; Pita, Pilar; Resco de Dios, Víctor; Sperry, John S; Wolfe, Brett T; Pacala, Stephen

2017-01-01

Climate change is expected to lead to increases in drought frequency and severity, with deleterious effects on many ecosystems. Stomatal responses to changing environmental conditions form the backbone of all ecosystem models, but are based on empirical relationships and are not well-tested during drought conditions. Here, we use a dataset of 34 woody plant species spanning global forest biomes to examine the effect of leaf water potential on stomatal conductance and test the predictive accuracy of three major stomatal models and a recently proposed model. We find that current leaf-level empirical models have consistent biases of over-prediction of stomatal conductance during dry conditions, particularly at low soil water potentials. Furthermore, the recently proposed stomatal conductance model yields increases in predictive capability compared to current models, and with particular improvement during drought conditions. Our results reveal that including stomatal sensitivity to declining water potential and consequent impairment of plant water transport will improve predictions during drought conditions and show that many biomes contain a diversity of plant stomatal strategies that range from risky to conservative stomatal regulation during water stress. Such improvements in stomatal simulation are greatly needed to help unravel and predict the response of ecosystems to future climate extremes.

An Ab Initio Based Potential Energy Surface for Water

NASA Technical Reports Server (NTRS)

Partridge, Harry; Schwenke, David W.; Langhoff, Stephen R. (Technical Monitor)

1996-01-01

We report a new determination of the water potential energy surface. A high quality ab initio potential energy surface (PES) and dipole moment function of water have been computed. This PES is empirically adjusted to improve the agreement between the computed line positions and those from the HITRAN 92 data base. The adjustment is small, nonetheless including an estimate of core (oxygen 1s) electron correlation greatly improves the agreement with experiment. Of the 27,245 assigned transitions in the HITRAN 92 data base for H2(O-16), the overall root mean square (rms) deviation between the computed and observed line positions is 0.125/cm. However the deviations do not correspond to a normal distribution: 69% of the lines have errors less than 0.05/cm. Overall, the agreement between the line intensities computed in the present work and those contained in the data base is quite good, however there are a significant number of line strengths which differ greatly.

Time-dependent i-DFT exchange-correlation potentials with memory: applications to the out-of-equilibrium Anderson model

NASA Astrophysics Data System (ADS)

Kurth, Stefan; Stefanucci, Gianluca

2018-06-01

We have recently put forward a steady-state density functional theory (i-DFT) to calculate the transport coefficients of quantum junctions. Within i-DFT it is possible to obtain the steady density on and the steady current through an interacting junction using a fictitious noninteracting junction subject to an effective gate and bias potential. In this work we extend i-DFT to the time domain for the single-impurity Anderson model. By a reverse engineering procedure we extract the exchange-correlation (xc) potential and xc bias at temperatures above the Kondo temperature T K. The derivation is based on a generalization of a recent paper by Dittmann et al. [N. Dittmann et al., Phys. Rev. Lett. 120, 157701 (2018)]. Interestingly the time-dependent (TD) i-DFT potentials depend on the system's history only through the first time-derivative of the density. We perform numerical simulations of the early transient current and investigate the role of the history dependence. We also empirically extend the history-dependent TD i-DFT potentials to temperatures below T K. For this purpose we use a recently proposed parametrization of the i-DFT potentials which yields highly accurate results in the steady state.

Losses from effluent taxes and quotas under uncertainty

USGS Publications Warehouse

Watson, W.D.; Ridker, R.G.

1984-01-01

Recent theoretical papers by Adar and Griffin (J. Environ. Econ. Manag.3, 178-188 (1976)), Fishelson (J. Environ. Econ. Manag.3, 189-197 (1976)), and Weitzman (Rev. Econ. Studies41, 477-491 (1974)) show that,different expected social losses arise from using effluent taxes and quotas as alternative control instruments when marginal control costs are uncertain. Key assumptions in these analyses are linear marginal cost and benefit functions and an additive error for the marginal cost function (to reflect uncertainty). In this paper, empirically derived nonlinear functions and more realistic multiplicative error terms are used to estimate expected control and damage costs and to identify (empirically) the mix of control instruments that minimizes expected losses. ?? 1984.

A cost-effectiveness analysis of "test" versus "treat" patients hospitalized with suspected influenza in Hong Kong.

PubMed

You, Joyce H S; Chan, Eva S K; Leung, Maggie Y K; Ip, Margaret; Lee, Nelson L S

2012-01-01

Seasonal and 2009 H1N1 influenza viruses may cause severe diseases and result in excess hospitalization and mortality in the older and younger adults, respectively. Early antiviral treatment may improve clinical outcomes. We examined potential outcomes and costs of test-guided versus empirical treatment in patients hospitalized for suspected influenza in Hong Kong. We designed a decision tree to simulate potential outcomes of four management strategies in adults hospitalized for severe respiratory infection suspected of influenza: "immunofluorescence-assay" (IFA) or "polymerase-chain-reaction" (PCR)-guided oseltamivir treatment, "empirical treatment plus PCR" and "empirical treatment alone". Model inputs were derived from literature. The average prevalence (11%) of influenza in 2010-2011 (58% being 2009 H1N1) among cases of respiratory infections was used in the base-case analysis. Primary outcome simulated was cost per quality-adjusted life-year (QALY) expected (ICER) from the Hong Kong healthcare providers' perspective. In base-case analysis, "empirical treatment alone" was shown to be the most cost-effective strategy and dominated the other three options. Sensitivity analyses showed that "PCR-guided treatment" would dominate "empirical treatment alone" when the daily cost of oseltamivir exceeded USD18, or when influenza prevalence was <2.5% and the predominant circulating viruses were not 2009 H1N1. Using USD50,000 as the threshold of willingness-to-pay, "empirical treatment alone" and "PCR-guided treatment" were cost-effective 97% and 3% of time, respectively, in 10,000 Monte-Carlo simulations. During influenza epidemics, empirical antiviral treatment appears to be a cost-effective strategy in managing patients hospitalized with severe respiratory infection suspected of influenza, from the perspective of healthcare providers in Hong Kong.

Improving measurement of injection drug risk behavior using item response theory.

PubMed

Janulis, Patrick

2014-03-01

Recent research highlights the multiple steps to preparing and injecting drugs and the resultant viral threats faced by drug users. This research suggests that more sensitive measurement of injection drug HIV risk behavior is required. In addition, growing evidence suggests there are gender differences in injection risk behavior. However, the potential for differential item functioning between genders has not been explored. To explore item response theory as an improved measurement modeling technique that provides empirically justified scaling of injection risk behavior and to examine for potential gender-based differential item functioning. Data is used from three studies in the National Institute on Drug Abuse's Criminal Justice Drug Abuse Treatment Studies. A two-parameter item response theory model was used to scale injection risk behavior and logistic regression was used to examine for differential item functioning. Item fit statistics suggest that item response theory can be used to scale injection risk behavior and these models can provide more sensitive estimates of risk behavior. Additionally, gender-based differential item functioning is present in the current data. Improved measurement of injection risk behavior using item response theory should be encouraged as these models provide increased congruence between construct measurement and the complexity of injection-related HIV risk. Suggestions are made to further improve injection risk behavior measurement. Furthermore, results suggest direct comparisons of composite scores between males and females may be misleading and future work should account for differential item functioning before comparing levels of injection risk behavior.

The Potential of Digital Technologies to Support Literacy Instruction Relevant to the Common Core State Standards

ERIC Educational Resources Information Center

Hutchison, Amy C.; Colwell, Jamie

2014-01-01

Digital tools have the potential to transform instruction and promote literacies outlined in the Common Core State Standards. Empirical research is examined to illustrate this potential in grades 6-12 instruction.

Empirical likelihood based detection procedure for change point in mean residual life functions under random censorship.

PubMed

Chen, Ying-Ju; Ning, Wei; Gupta, Arjun K

2016-05-01

The mean residual life (MRL) function is one of the basic parameters of interest in survival analysis that describes the expected remaining time of an individual after a certain age. The study of changes in the MRL function is practical and interesting because it may help us to identify some factors such as age and gender that may influence the remaining lifetimes of patients after receiving a certain surgery. In this paper, we propose a detection procedure based on the empirical likelihood for the changes in MRL functions with right censored data. Two real examples are also given: Veterans' administration lung cancer study and Stanford heart transplant to illustrate the detecting procedure. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

Tracking real-time neural activation of conceptual knowledge using single-trial event-related potentials.

PubMed

Amsel, Ben D

2011-04-01

Empirically derived semantic feature norms categorized into different types of knowledge (e.g., visual, functional, auditory) can be summed to create number-of-feature counts per knowledge type. Initial evidence suggests several such knowledge types may be recruited during language comprehension. The present study provides a more detailed understanding of the timecourse and intensity of influence of several such knowledge types on real-time neural activity. A linear mixed-effects model was applied to single trial event-related potentials for 207 visually presented concrete words measured on total number of features (semantic richness), imageability, and number of visual motion, color, visual form, smell, taste, sound, and function features. Significant influences of multiple feature types occurred before 200ms, suggesting parallel neural computation of word form and conceptual knowledge during language comprehension. Function and visual motion features most prominently influenced neural activity, underscoring the importance of action-related knowledge in computing word meaning. The dynamic time courses and topographies of these effects are most consistent with a flexible conceptual system wherein temporally dynamic recruitment of representations in modal and supramodal cortex are a crucial element of the constellation of processes constituting word meaning computation in the brain. Copyright © 2011 Elsevier Ltd. All rights reserved.

Thermodynamics of an ideal generalized gas: II. Means of order alpha.

PubMed

Lavenda, B H

2005-11-01

The property that power means are monotonically increasing functions of their order is shown to be the basis of the second laws not only for processes involving heat conduction, but also for processes involving deformations. This generalizes earlier work involving only pure heat conduction and underlines the incomparability of the internal energy and adiabatic potentials when expressed as powers of the adiabatic variable. In an L-potential equilibration, the final state will be one of maximum entropy, whereas in an entropy equilibration, the final state will be one of minimum L. Unlike classical equilibrium thermodynamic phase space, which lacks an intrinsic metric structure insofar as distances and other geometrical concepts do not have an intrinsic thermodynamic significance in such spaces, a metric space can be constructed for the power means: the distance between means of different order is related to the Carnot efficiency. In the ideal classical gas limit, the average change in the entropy is shown to be proportional to the difference between the Shannon and Rényi entropies for nonextensive systems that are multifractal in nature. The L potential, like the internal energy, is a Schur convex function of the empirical temperature, which satisfies Jensen's inequality, and serves as a measure of the tendency to uniformity in processes involving pure thermal conduction.

Effect of annealing on structural changes and oxygen diffusion in amorphous HfO2 using classical molecular dynamics

NASA Astrophysics Data System (ADS)

Shen, Wenqing; Kumari, Niru; Gibson, Gary; Jeon, Yoocharn; Henze, Dick; Silverthorn, Sarah; Bash, Cullen; Kumar, Satish

2018-02-01

Non-volatile memory is a promising alternative to present memory technologies. Oxygen vacancy diffusion has been widely accepted as one of the reasons for the resistive switching mechanism of transition-metal-oxide based resistive random access memory. In this study, molecular dynamics simulation is applied to investigate the diffusion coefficient and activation energy of oxygen in amorphous hafnia. Two sets of empirical potential, Charge-Optimized Many-Body (COMB) and Morse-BKS (MBKS), were considered to investigate the structural and diffusion properties at different temperatures. COMB predicts the activation energy of 0.53 eV for the temperature range of 1000-2000 K, while MBKS predicts 2.2 eV at high temperature (1600-2000 K) and 0.36 eV at low temperature (1000-1600 K). Structural changes and appearance of nano-crystalline phases with increasing temperature might affect the activation energy of oxygen diffusion predicted by MBKS, which is evident from the change in coordination number distribution and radial distribution function. None of the potentials make predictions that are fully consistent with density functional theory simulations of both the structure and diffusion properties of HfO2. This suggests the necessity of developing a better multi-body potential that considers charge exchange.

Probabilistic empirical prediction of seasonal climate: evaluation and potential applications

NASA Astrophysics Data System (ADS)

Dieppois, B.; Eden, J.; van Oldenborgh, G. J.

2017-12-01

Preparing for episodes with risks of anomalous weather a month to a year ahead is an important challenge for governments, non-governmental organisations, and private companies and is dependent on the availability of reliable forecasts. The majority of operational seasonal forecasts are made using process-based dynamical models, which are complex, computationally challenging and prone to biases. Empirical forecast approaches built on statistical models to represent physical processes offer an alternative to dynamical systems and can provide either a benchmark for comparison or independent supplementary forecasts. Here, we present a new evaluation of an established empirical system used to predict seasonal climate across the globe. Forecasts for surface air temperature, precipitation and sea level pressure are produced by the KNMI Probabilistic Empirical Prediction (K-PREP) system every month and disseminated via the KNMI Climate Explorer (climexp.knmi.nl). K-PREP is based on multiple linear regression and built on physical principles to the fullest extent with predictive information taken from the global CO2-equivalent concentration, large-scale modes of variability in the climate system and regional-scale information. K-PREP seasonal forecasts for the period 1981-2016 will be compared with corresponding dynamically generated forecasts produced by operational forecast systems. While there are many regions of the world where empirical forecast skill is extremely limited, several areas are identified where K-PREP offers comparable skill to dynamical systems. We discuss two key points in the future development and application of the K-PREP system: (a) the potential for K-PREP to provide a more useful basis for reference forecasts than those based on persistence or climatology, and (b) the added value of including K-PREP forecast information in multi-model forecast products, at least for known regions of good skill. We also discuss the potential development of stakeholder-driven applications of the K-PREP system, including empirical forecasts for circumboreal fire activity.

Dispersion interactions in room-temperature ionic liquids: Results from a non-empirical density functional

NASA Astrophysics Data System (ADS)

Kohanoff, Jorge; Pinilla, Carlos; Youngs, Tristan G. A.; Artacho, Emilio; Soler, José M.

2011-10-01

The role of dispersion or van de Waals (VDW) interactions in imidazolium-based room-temperature ionic liquids is studied within the framework of density functional theory, using a recently developed non-empirical functional [M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004), 10.1103/PhysRevLett.92.246401], as efficiently implemented in the SIESTA code [G. Román-Pérez and J. M. Soler, Phys. Rev. Lett. 103, 096102 (2009), 10.1103/PhysRevLett.103.096102]. We present results for the equilibrium structure and lattice parameters of several crystalline phases, finding a general improvement with respect to both the local density (LDA) and the generalized gradient approximations (GGA). Similar to other systems characterized by VDW bonding, such as rare gas and benzene dimers as well as solid argon, equilibrium distances and volumes are consistently overestimated by ≈7%, compared to -11% within LDA and 11% within GGA. The intramolecular geometries are retained, while the intermolecular distances and orientations are significantly improved relative to LDA and GGA. The quality is superior to that achieved with tailor-made empirical VDW corrections ad hoc [M. G. Del Pópolo, C. Pinilla, and P. Ballone, J. Chem. Phys. 126, 144705 (2007), 10.1063/1.2715571]. We also analyse the performance of an optimized version of this non-empirical functional, where the screening properties of the exchange have been tuned to reproduce high-level quantum chemical calculations [J. Klimes, D. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 074203 (2010), 10.1088/0953-8984/22/7/074203]. The results for solids are even better with volumes and geometries reproduced within 2% of experimental data. We provide some insight into the issue of polymorphism of [bmim][Cl] crystals, and we present results for the geometry and energetics of [bmim][Tf] and [mmim][Cl] neutral and charged clusters, which validate the use of empirical force fields.

Exponential 6 parameterization for the JCZ3-EOS

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

McGee, B.C.; Hobbs, M.L.; Baer, M.R.

1998-07-01

A database has been created for use with the Jacobs-Cowperthwaite-Zwisler-3 equation-of-state (JCZ3-EOS) to determine thermochemical equilibrium for detonation and expansion states of energetic materials. The JCZ3-EOS uses the exponential 6 intermolecular potential function to describe interactions between molecules. All product species are characterized by r*, the radius of the minimum pair potential energy, and {var_epsilon}/k, the well depth energy normalized by Boltzmann`s constant. These parameters constitute the JCZS (S for Sandia) EOS database describing 750 gases (including all the gases in the JANNAF tables), and have been obtained by using Lennard-Jones potential parameters, a corresponding states theory, pure liquid shockmore » Hugoniot data, and fit values using an empirical EOS. This database can be used with the CHEETAH 1.40 or CHEETAH 2.0 interface to the TIGER computer program that predicts the equilibrium state of gas- and condensed-phase product species. The large JCZS-EOS database permits intermolecular potential based equilibrium calculations of energetic materials with complex elemental composition.« less

Pre- and Post-equinox ROSINA production rates calculated using a realistic empirical coma model derived from AMPS-DSMC simulations of comet 67P/Churyumov-Gerasimenko

NASA Astrophysics Data System (ADS)

Hansen, Kenneth; Altwegg, Kathrin; Berthelier, Jean-Jacques; Bieler, Andre; Calmonte, Ursina; Combi, Michael; De Keyser, Johan; Fiethe, Björn; Fougere, Nicolas; Fuselier, Stephen; Gombosi, Tamas; Hässig, Myrtha; Huang, Zhenguang; Le Roy, Lena; Rubin, Martin; Tenishev, Valeriy; Toth, Gabor; Tzou, Chia-Yu

2016-04-01

We have previously used results from the AMPS DSMC (Adaptive Mesh Particle Simulator Direct Simulation Monte Carlo) model to create an empirical model of the near comet coma (<400 km) of comet 67P for the pre-equinox orbit of comet 67P/Churyumov-Gerasimenko. In this work we extend the empirical model to the post-equinox, post-perihelion time period. In addition, we extend the coma model to significantly further from the comet (~100,000-1,000,000 km). The empirical model characterizes the neutral coma in a comet centered, sun fixed reference frame as a function of heliocentric distance, radial distance from the comet, local time and declination. Furthermore, we have generalized the model beyond application to 67P by replacing the heliocentric distance parameterizations and mapping them to production rates. Using this method, the model become significantly more general and can be applied to any comet. The model is a significant improvement over simpler empirical models, such as the Haser model. For 67P, the DSMC results are, of course, a more accurate representation of the coma at any given time, but the advantage of a mean state, empirical model is the ease and speed of use. One application of the empirical model is to de-trend the spacecraft motion from the ROSINA COPS and DFMS data (Rosetta Orbiter Spectrometer for Ion and Neutral Analysis, Comet Pressure Sensor, Double Focusing Mass Spectrometer). The ROSINA instrument measures the neutral coma density at a single point and the measured value is influenced by the location of the spacecraft relative to the comet and the comet-sun line. Using the empirical coma model we can correct for the position of the spacecraft and compute a total production rate based on the single point measurement. In this presentation we will present the coma production rate as a function of heliocentric distance both pre- and post-equinox and perihelion.

Excitation and characterization of image potential state electrons on quasi-free-standing graphene

NASA Astrophysics Data System (ADS)

Lin, Yi; Li, Yunzhe; Sadowski, Jerzy T.; Jin, Wencan; Dadap, Jerry I.; Hybertsen, Mark S.; Osgood, Richard M.

2018-04-01

We investigate the band structure of image potential states in quasi-free-standing graphene (QFG) monolayer islands using angle-resolved two-photon-photoemission spectroscopy. Direct probing by low-energy electron diffraction shows that QFG is formed following oxygen intercalation into the graphene-Ir(111) interface. Despite the apparent decoupling of the monolayer graphene from the Ir substrate, we find that the binding energy of the n =1 image potential state on these QFG islands increases by 0.17 eV, as compared to the original Gr/Ir(111) interface. We use calculations based on density-functional theory to construct an empirical, one-dimensional potential that quantitatively reproduces the image potential state binding energy and links the changes in the interface structure to the shift in energy. Specifically, two factors contribute comparably to this energy shift: a deeper potential well arising from the presence of intercalated oxygen adatoms and a wider potential well associated with the increase in the graphene-Ir distance. While image potential states have not been observed previously on QFG by photoemission, our paper now demonstrates that they may be strongly excited in a well-defined QFG system produced by oxygen intercalation. This opens an opportunity for studying the surface electron dynamics in QFG systems, beyond those found in typical nonintercalated graphene-on-substrate systems.

The ecology and evolutionary endocrinology of reproduction in the human female.

PubMed

Vitzthum, Virginia J

2009-01-01

Human reproductive ecology (HRE) is the study of the mechanisms that link variation in reproductive traits with variation in local habitats. Empirical and theoretical contributions from biological anthropology, physiology, and demography have established the foundation necessary for developing a comprehensive understanding, grounded in life history theory (LHT), of temporal, individual, and populational variation in women's reproductive functioning. LHT posits that natural selection leads to the evolution of mechanisms that tend to allocate resources to the competing demands of growth, reproduction, and survival such that fitness is locally maximized. (That is, among alternative allocation patterns exhibited in a population, those having the highest inclusive fitness will become more common over generational time.) Hence, strategic modulation of reproductive effort is potentially adaptive because investment in a new conception may risk one's own survival, future reproductive opportunities, and/or current offspring survival. The hypothalamic-pituitary-ovarian (HPO) axis is the principal neuroendocrine pathway by which the human female modulates reproductive functioning according to the changing conditions in her habitat. Adjustments of reproductive investment in a potential conception are manifested in temporal and individual variation in ovarian cycle length, ovulation, hormone levels, and the probability of conception. Understanding the extent and causes of adaptive and non-adaptive variation in ovarian functioning is fundamental to ascertaining the proximate and remote determinants of human reproductive patterns. In this review I consider what is known and what still needs to be learned of the ecology of women's reproductive biology, beginning with a discussion of the principal explanatory frameworks in HRE and the biometry of ovarian functioning. Turning next to empirical studies, it is evident that marked variation between cycles, women, and populations is the norm rather than an aberration. Other than woman's age, the determinants of these differences are not well characterized, although developmental conditions, dietary practices, genetic variation, and epigenetic mechanisms have all been hypothesized to play some role. It is also evident that the reproductive functioning of women born and living in arduous conditions is not analogous to that of athletes, dieters, or even the lower end of the "normal range" of HPO functioning in wealthier populations. Contrary to the presumption that humans have low fecundity and an inefficient reproductive system, both theory and present evidence suggest that we may actually have very high fecundity and a reproductive system that has evolved to be flexible, ruthlessly efficient and, most importantly, strategic. Copyright 2009 Wiley-Liss, Inc.

Activity Theory in Empirical Higher Education Research: Choices, Uses and Values

ERIC Educational Resources Information Center

Bligh, Brett; Flood, Michelle

2017-01-01

This paper contributes to discussion of theory application in higher education research. We examine 59 empirical research papers from specialist journals that use a particular theory: activity theory. We scrutinise stated reasons for choosing the theory, functions played by the theory, and how the theory is valorised. We find that the theory is…

An improved empirical model for diversity gain on Earth-space propagation paths

NASA Technical Reports Server (NTRS)

Hodge, D. B.

1981-01-01

An empirical model was generated to estimate diversity gain on Earth-space propagation paths as a function of Earth terminal separation distance, link frequency, elevation angle, and angle between the baseline and the path azimuth. The resulting model reproduces the entire experimental data set with an RMS error of 0.73 dB.

Increasing Functional Communication in Non-Speaking Preschool Children: Comparison of PECS and VOCA

ERIC Educational Resources Information Center

Bock, Stacey Jones; Stoner, Julia B.; Beck, Ann R.; Hanley, Laurie; Prochnow, Jessica

2005-01-01

For individuals who have complex communication needs and for the interventionists who work with them, the collection of empirically derived data that support the use of an intervention approach is critical. The purposes of this study were to continue building an empirically derived base of support for, and to compare the relative effectiveness of…

Reasoning on the Basis of Fantasy Content: Two Studies with High-Functioning Autistic Adolescents

ERIC Educational Resources Information Center

Morsanyi, Kinga; Handley, Simon J.

2012-01-01

Reasoning about problems with empirically false content can be hard, as the inferences that people draw are heavily influenced by their background knowledge. However, presenting empirically false premises in a fantasy context helps children and adolescents to disregard their beliefs, and to reason on the basis of the premises. The aim of the…

A spatial model of land use change for western Oregon and western Washington.

Treesearch

Jeffrey D. Kline; Ralph J. Alig

2001-01-01

We developed an empirical model describing the probability that forests and farmland in western Oregon and western Washington were developed for residential, commercial, or industrial uses during a 30-year period, as a function of spatial socioeconomic variables, ownership, and geographic and physical land characteristics. The empirical model is based on a conceptual...

An Empirical Analysis of Differences in GDP per Capita and the Role of Human Capital

ERIC Educational Resources Information Center

Sfakianakis, George; Magoutas, Anastasios I.; Georgopoulos, Demosthenes

2010-01-01

Using a generalized production function approach and insights from empirical research on the determinants of growth, this paper assesses the relative importance of specific factors in explaining differences in the levels of per capita GDP. Emphasis is placed on education, physical capital accumulation, the share of the public sector in economic…

Analyzing Mathematics Textbooks through a Constructive-Empirical Perspective on Abstraction: The Case of Pythagoras' Theorem

ERIC Educational Resources Information Center

Yang, Kai-Lin

2016-01-01

This study aims at analyzing how Pythagoras' theorem is handled in three versions of Taiwanese textbooks using a conceptual framework of a constructive-empirical perspective on abstraction, which comprises three key attributes: the generality of the object, the connectivity of the subject and the functionality of diagrams as the focused semiotic…

The Cost Efficiency Impact of the University Operation Fund on Public Universities in Taiwan

ERIC Educational Resources Information Center

Kuo, Jenn-Shyong; Ho, Yi-Cheng

2008-01-01

This study uses the stochastic frontier multiple-product cost function that is modeled after Battese and Coelli [Battese, G. E., & Coelli, T. J. (1995). "A model for technical inefficiency effects in a stochastic frontier production for panel data." "Empirical Economics" 20(2), 325-332.] in order to empirically measure the…

Functions of Research in Radical Behaviorism for the Further Development of Behavior Analysis

ERIC Educational Resources Information Center

Leigland, Sam

2010-01-01

The experimental analysis of behavior began as an inductively oriented, empirically based scientific field. As the field grew, its distinctive system of science--radical behaviorism--grew with it. The continuing growth of the empirical base of the field has been accompanied by the growth of the literature on radical behaviorism and its…

Simulating sunflower canopy temperatures to infer root-zone soil water potential

NASA Technical Reports Server (NTRS)

Choudhury, B. J.; Idso, S. B.

1983-01-01

A soil-plant-atmosphere model for sunflower (Helianthus annuus L.), together with clear sky weather data for several days, is used to study the relationship between canopy temperature and root-zone soil water potential. Considering the empirical dependence of stomatal resistance on insolation, air temperature and leaf water potential, a continuity equation for water flux in the soil-plant-atmosphere system is solved for the leaf water potential. The transpirational flux is calculated using Monteith's combination equation, while the canopy temperature is calculated from the energy balance equation. The simulation shows that, at high soil water potentials, canopy temperature is determined primarily by air and dew point temperatures. These results agree with an empirically derived linear regression equation relating canopy-air temperature differential to air vapor pressure deficit. The model predictions of leaf water potential are also in agreement with observations, indicating that measurements of canopy temperature together with a knowledge of air and dew point temperatures can provide a reliable estimate of the root-zone soil water potential.

Sex-specific lateralization of event-related potential effects during mental rotation of polygons.

PubMed

Pellkofer, Julia; Jansen, Petra; Heil, Martin

2014-08-06

Mental rotation performance has been found to produce one of the largest sex differences in cognition. Many theories suggest that this effect should be accompanied by a sex difference in functional cerebral asymmetry, but empirical data are more than equivocal probably because of (a) the use of inappropriate stimuli and (b) insufficient power of most neurophysiological studies. Therefore, sex differences in mental rotation of polygons were investigated in 122 adults. Men outperformed women on mental rotation speed (as well as on response time and accuracy). On the basis of the electrophysiological brain correlates of mental rotation, we observed a bilateral brain activity for men, whereas women's brain activity was clearly lateralized toward the left hemisphere if and only if mental rotation was involved. Thus, sex differences in functional cerebral asymmetry can indeed be observed if appropriate stimuli are used in a sufficiently large sample.

Exploring fractal behaviour of blood oxygen saturation in preterm babies

NASA Astrophysics Data System (ADS)

Zahari, Marina; Hui, Tan Xin; Zainuri, Nuryazmin Ahmat; Darlow, Brian A.

2017-04-01

Recent evidence has been emerging that oxygenation instability in preterm babies could lead to an increased risk of retinal injury such as retinopathy of prematurity. There is a potential that disease severity could be better understood using nonlinear methods for time series data such as fractal theories [1]. Theories on fractal behaviours have been employed by researchers in various disciplines who were motivated to look into the behaviour or structure of irregular fluctuations in temporal data. In this study, an investigation was carried out to examine whether fractal behaviour could be detected in blood oxygen time series. Detection for the presence of fractals in oxygen data of preterm infants was performed using the methods of power spectrum, empirical probability distribution function and autocorrelation function. The results from these fractal identification methods indicate the possibility that these data exhibit fractal nature. Subsequently, a fractal framework for future research was suggested for oxygen time series.

Communication: Quantum molecular dynamics simulation of liquid para-hydrogen by nuclear and electron wave packet approach

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

Hyeon-Deuk, Kim, E-mail: kim@kuchem.kyoto-u.ac.jp; Japan Science and Technology Agency, PRESTO, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012; Ando, Koji

2014-05-07

Liquid para-hydrogen (p-H{sub 2}) is a typical quantum liquid which exhibits strong nuclear quantum effects (NQEs) and thus anomalous static and dynamic properties. We propose a real-time simulation method of wave packet (WP) molecular dynamics (MD) based on non-empirical intra- and inter-molecular interactions of non-spherical hydrogen molecules, and apply it to condensed-phase p-H{sub 2}. The NQEs, such as WP delocalization and zero-point energy, are taken into account without perturbative expansion of prepared model potential functions but with explicit interactions between nuclear and electron WPs. The developed MD simulation for 100 ps with 1200 hydrogen molecules is realized at feasible computationalmore » cost, by which basic experimental properties of p-H{sub 2} liquid such as radial distribution functions, self-diffusion coefficients, and shear viscosities are all well reproduced.« less

Ethics by opinion poll? The functions of attitudes research for normative deliberations in medical ethics.

PubMed

Salloch, Sabine; Vollmann, Jochen; Schildmann, Jan

2014-09-01

Empirical studies on people's moral attitudes regarding ethically challenging topics contribute greatly to research in medical ethics. However, it is not always clear in which ways this research adds to medical ethics as a normative discipline. In this article, we aim to provide a systematic account of the different ways in which attitudinal research can be used for normative reflection. In the first part, we discuss whether ethical judgements can be based on empirical work alone and we develop a sceptical position regarding this point, taking into account theoretical, methodological and pragmatic considerations. As empirical data should not be taken as a direct source for normative justification, we then delineate different ways in which attitudes research can be combined with theoretical accounts of normative justification in the second part of the article. Firstly, the combination of attitudes research with normative-ethical theories is analysed with respect to three different aspects: (a) The extent of empirical data which is needed, (b) the question of which kind of data is required and (c) the ways in which the empirical data are processed within the framework of an ethical theory. Secondly, two further functions of attitudes research are displayed which lie outside the traditional focus of ethical theories: the exploratory function of detecting and characterising new ethical problems, and the field of 'moral pragmatics'. The article concludes with a methodological outlook and suggestions for the concrete practice of attitudinal research in medical ethics. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.

Empirical Likelihood in Nonignorable Covariate-Missing Data Problems.

PubMed

Xie, Yanmei; Zhang, Biao

2017-04-20

Missing covariate data occurs often in regression analysis, which frequently arises in the health and social sciences as well as in survey sampling. We study methods for the analysis of a nonignorable covariate-missing data problem in an assumed conditional mean function when some covariates are completely observed but other covariates are missing for some subjects. We adopt the semiparametric perspective of Bartlett et al. (Improving upon the efficiency of complete case analysis when covariates are MNAR. Biostatistics 2014;15:719-30) on regression analyses with nonignorable missing covariates, in which they have introduced the use of two working models, the working probability model of missingness and the working conditional score model. In this paper, we study an empirical likelihood approach to nonignorable covariate-missing data problems with the objective of effectively utilizing the two working models in the analysis of covariate-missing data. We propose a unified approach to constructing a system of unbiased estimating equations, where there are more equations than unknown parameters of interest. One useful feature of these unbiased estimating equations is that they naturally incorporate the incomplete data into the data analysis, making it possible to seek efficient estimation of the parameter of interest even when the working regression function is not specified to be the optimal regression function. We apply the general methodology of empirical likelihood to optimally combine these unbiased estimating equations. We propose three maximum empirical likelihood estimators of the underlying regression parameters and compare their efficiencies with other existing competitors. We present a simulation study to compare the finite-sample performance of various methods with respect to bias, efficiency, and robustness to model misspecification. The proposed empirical likelihood method is also illustrated by an analysis of a data set from the US National Health and Nutrition Examination Survey (NHANES).

Mass density fluctuations in quantum and classical descriptions of liquid water

NASA Astrophysics Data System (ADS)

Galib, Mirza; Duignan, Timothy T.; Misteli, Yannick; Baer, Marcel D.; Schenter, Gregory K.; Hutter, Jürg; Mundy, Christopher J.

2017-06-01

First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of dispersion (D3) correction to describe the properties of water at ambient conditions. This study also demonstrates the consistency of the structure of water across both isobaric (NpT) and isothermal (NVT) ensembles. Going beyond the standard structural benchmarks for liquid water, we compute properties that are connected to both local structure and mass density fluctuations that are related to concepts of solvation and hydrophobicity. We directly compare our revPBE results to the Becke-Lee-Yang-Parr (BLYP) plus Grimme dispersion corrections (D2) and both the empirical fixed charged model (SPC/E) and many body interaction potential model (MB-pol) to further our understanding of how the computed properties herein depend on the form of the interaction potential.

ExoMol line lists XXVIII: The rovibronic spectrum of AlH

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

Detonation product EOS studies: Using ISLS to refine CHEETAH

NASA Astrophysics Data System (ADS)

Zaug, Joseph; Fried, Larry; Hansen, Donald

2001-06-01

Knowledge of an effective interatomic potential function underlies any effort to predict or rationalize the properties of solids and liquids. The experiments we undertake are directed towards determination of equilibrium and dynamic properties of simple fluids at densities sufficiently high that traditional computational methods and semi-empirical forms successful at ambient conditions may require reconsideration. In this paper we present high-pressure and temperature experimental sound speed data on a suite of non-ideal simple fluids and fluid mixtures. Impulsive Stimulated Light Scattering conducted in the diamond-anvil cell offers an experimental approach to determine cross-pair potential interactions through equation of state determinations. In addition the kinetics of structural relaxation in fluids can be studied. We compare our experimental results with our thermochemical computational model CHEETAH. Computational models are systematically improved with each addition of experimental data. Experimentally grounded computational models provide a good basis to confidently understand the chemical nature of reactions at extreme conditions.

Detonation Product EOS Studies: Using ISLS to Refine Cheetah

NASA Astrophysics Data System (ADS)

Zaug, J. M.; Howard, W. M.; Fried, L. E.; Hansen, D. W.

2002-07-01

Knowledge of an effective interatomic potential function underlies any effort to predict or rationalize the properties of solids and liquids. The experiments we undertake are directed towards determination of equilibrium and dynamic properties of simple fluids at densities sufficiently high that traditional computational methods and semi-empirical forms successful at ambient conditions may require reconsideration. In this paper we present high-pressure and temperature experimental sound speed data on a simple fluid, methanol. Impulsive Stimulated Light Scattering (ISLS) conducted on diamond-anvil cell (DAC) encapsulated samples offers an experimental approach to determine cross-pair potential interactions through equation of state determinations. In addition the kinetics of structural relaxation in fluids can be studied. We compare our experimental results with our thermochemical computational model Cheetah. Experimentally grounded computational models provide a good basis to confidently understand the chemical nature of reactions at extreme conditions.

Inflaming the Brain: CRPS a model disease to understand Neuroimmune interactions in Chronic Pain

PubMed Central

Linnman, C; Becerra, L; Borsook, D

2012-01-01

We review current concepts in CRPS from a neuroimaging perspective and point out topics and potential mechanisms that are suitable to be investigated in the next step towards understanding the pathophysiology of CRPS. We have outlined functional aspects of the syndrome, from initiating lesion via inflammatory mechanisms to CNS change and associated sickness behavior, with current evidence for up-regulation of immunological factors in CRPS, neuroimaging of systemic inflammation, and neuroimaging findings in CRPS. The initiation, maintenances and CNS targets implicated in CRPS and in the neuro-inflammatory reflex are discussed in terms of CRPS symptoms and recent preclinical studies. Potential avenues for investigating CRPS with PET and fMRI are described, along with roles of inflammation, treatment and behavior in CRPS. It is our hope that this outline will provoke discussion and promote further empirical studies on the interactions between central and peripheral inflammatory pathways manifest in CRPS. PMID:23188523

Inflaming the brain: CRPS a model disease to understand neuroimmune interactions in chronic pain.

PubMed

Linnman, C; Becerra, L; Borsook, D

2013-06-01

We review current concepts in CRPS from a neuroimaging perspective and point out topics and potential mechanisms that are suitable to be investigated in the next step towards understanding the pathophysiology of CRPS. We have outlined functional aspects of the syndrome, from initiating lesion via inflammatory mechanisms to CNS change and associated sickness behavior, with current evidence for up-regulation of immunological factors in CRPS, neuroimaging of systemic inflammation, and neuroimaging findings in CRPS. The initiation, maintenances and CNS targets implicated in CRPS and in the neuro-inflammatory reflex are discussed in terms of CRPS symptoms and recent preclinical studies. Potential avenues for investigating CRPS with PET and fMRI are described, along with roles of inflammation, treatment and behavior in CRPS. It is our hope that this outline will provoke discussion and promote further empirical studies on the interactions between central and peripheral inflammatory pathways manifest in CRPS.

Mass density fluctuations in quantum and classical descriptions of liquid water

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

Galib, Mirza; Duignan, Timothy T.; Misteli, Yannick

First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of dispersion (D3) correction to describe properties of water at ambient conditions. This study also demonstrates the consistency of the structure of water across both isobaric (NpT) and isothermal (NVT) ensembles. Going beyond the standard structural benchmarks for liquid water, we compute properties that are connected to both local structure and mass density fluctuations that are related to concepts of solvation and hydrophobicity. We directly compare our revPBE results to the Becke-Lee-Yang-Parr (BLYP) plus Grimme dispersion corrections (D2) and bothmore » the empirical fixed charged model (SPC/E) and many body interaction potential model (MB-pol) to further our understanding of how the computed properties herein depend on the form of the interaction potential.« less

Electron-induced scattering dynamics of Boron, Aluminium and Gallium trihalides in the intermediate energy domain

NASA Astrophysics Data System (ADS)

Verma, Pankaj; Alam, Mohammad Jane; Ahmad, Shabbir; Antony, Bobby

2018-05-01

This article is focused on the calculation of electron-induced ionisation and total scattering cross sections by Boron, Aluminium and Gallium trihalide molecules in the intermediate energy domain. The computational formalism, spherical complex optical potential has been employed for the study of these two scattering cross sections. The ionisation cross section has been derived from the inelastic cross section using a semi-empirical method called complex scattering potential-ionisation contribution (CSP-ic) method. We have also calculated the ionisation cross section using the BEB theory with Hartree-Fock and density functional theory (DFT- ωB97XD) orbitals so that a comparison can be made with the cross sections predicted by CSP-ic method. For this theoretical study, we have also calculated polarisability and bond length of some targets which were not found in literature using DFT/B3LYP in Gaussian 09 software.

Band-edge positions in G W : Effects of starting point and self-consistency

NASA Astrophysics Data System (ADS)

Chen, Wei; Pasquarello, Alfredo

2014-10-01

We study the effect of starting point and self-consistency within G W on the band-edge positions of semiconductors and insulators. Compared to calculations based on a semilocal starting point, the use of a hybrid-functional starting point shows a larger quasiparticle correction for both band-edge states. When the self-consistent treatment is employed, the band-gap opening is found to result mostly from a shift of the valence-band edge. Within the non-self-consistent methods, we analyse the performance of empirical and nonempirical schemes in which the starting point is optimally tuned. We further assess the accuracy of the band-edge positions through the calculation of ionization potentials of surfaces. The ionization potentials for most systems are reasonably well described by one-shot calculations. However, in the case of TiO2, we find that the use of self-consistency is critical to obtain a good agreement with experiment.

Cognitive neuroenhancement: false assumptions in the ethical debate.

PubMed

Heinz, Andreas; Kipke, Roland; Heimann, Hannah; Wiesing, Urban

2012-06-01

The present work critically examines two assumptions frequently stated by supporters of cognitive neuroenhancement. The first, explicitly methodological, assumption is the supposition of effective and side effect-free neuroenhancers. However, there is an evidence-based concern that the most promising drugs currently used for cognitive enhancement can be addictive. Furthermore, this work describes why the neuronal correlates of key cognitive concepts, such as learning and memory, are so deeply connected with mechanisms implicated in the development and maintenance of addictive behaviour so that modification of these systems may inevitably run the risk of addiction to the enhancing drugs. Such a potential risk of addiction could only be falsified by in-depth empirical research. The second, implicit, assumption is that research on neuroenhancement does not pose a serious moral problem. However, the potential for addiction, along with arguments related to research ethics and the potential social impact of neuroenhancement, could invalidate this assumption. It is suggested that ethical evaluation needs to consider the empirical data as well as the question of whether and how such empirical knowledge can be obtained.

A Proposed Integration Environment for Enhanced User Interaction and Value-Adding of Electronic Documents: An Empirical Evaluation.

ERIC Educational Resources Information Center

Liew, Chern Li; Chennupati, K. R.; Foo, Schubert

2001-01-01

Explores the potential and impact of an innovative information environment in enhancing user activities in using electronic documents for various tasks, and to support the value-adding of these e-documents. Discusses the conceptual design and prototyping of a proposed environment, PROPIE. Presents an empirical and formative evaluation of the…

Learning Analytics and Educational Data Mining in Practice: A Systematic Literature Review of Empirical Evidence

ERIC Educational Resources Information Center

Papamitsiou, Zacharoula; Economides, Anastasios A.

2014-01-01

This paper aims to provide the reader with a comprehensive background for understanding current knowledge on Learning Analytics (LA) and Educational Data Mining (EDM) and its impact on adaptive learning. It constitutes an overview of empirical evidence behind key objectives of the potential adoption of LA/EDM in generic educational strategic…

A Systematic Literature Review of Empirical Evidence on Computer Games and Serious Games

ERIC Educational Resources Information Center

Connolly, Thomas M.; Boyle, Elizabeth A.; MacArthur, Ewan; Hainey, Thomas; Boyle, James M.

2012-01-01

This paper examines the literature on computer games and serious games in regard to the potential positive impacts of gaming on users aged 14 years or above, especially with respect to learning, skill enhancement and engagement. Search terms identified 129 papers reporting empirical evidence about the impacts and outcomes of computer games and…

Trends of Empirical Research in South Korean Mental Health Social Work

ERIC Educational Resources Information Center

Song, In Han; Lee, Eun Jung

2017-01-01

Since the introduction of evidence-based practice in South Korea, it has gained significant attention for its potential to promote the efficacy of social work services and to integrate knowledge and practice in mental health social work. In order to see how empirical research in South Korean mental health social work has changed, we examined…

A Taxonomy of Care for Youth: Results of an Empirical Development Procedure

ERIC Educational Resources Information Center

Evenboer, K. Els; Huyghen, Anne-Marie N.; Tuinstra, Jolanda; Knorth, Erik J.; Reijneveld, Sijmen A.

2012-01-01

Purpose: Statements about potentially effective components of interventions in child and youth care are hard to make because of a lack of a standardized instruments for classifying the most salient care characteristics. The aim of this study is to present an empirically developed taxonomy of care for youth (Tocfy) which is feasible for use in…

Analytic Empirical Potential and its Comparison to State of the Art ab initio Calculations for the 6e^- Excited b(1^3Π_u)-STATE of Li_2.

NASA Astrophysics Data System (ADS)

Dattani, Nikesh S.; Le Roy, Robert J.

2015-06-01

Despite only having 6e^-, the most sophisticated Li_2(b,1^3Π_u) calculation has an r_e that disagrees with the empirical value by over 1500% of the latter's uncertainty, and energy spacings that disagree with those of the empirical potential by up to over 1.5cm-1. The discrepancy here is far more than for the ground state of the 5e^- system BeH, for which the best ab initio calculation gives an r_e which disagrees with the empirical value by less than 200% of the latter's uncertainty. In addition to this discrepancy, other reasons motivating the construction of an analytic empirical potential for Li_2(b,1^3Π_u) include (1) the fact that it is the most deeply bound Li_2 state, (2) it is the only Li_2 state out of the lowest five, for which no analytic empirical potential has yet been built, (3) the state it mixes with, the A(1^1σ_u)-state, is one of the most thoroughly characterized molecular states, but has a small gap of missing data in part of the region where it mixes with the b-state, and (4) it is one of the states accessible by new ultra-high precision techniques based on photoassociation. Finally (5) there is currently a discrepancy between the most sophisticated 3e- ab initio calculation, and the most current empirical value, for the first Li(^2S)-Li(^2P) interaction term (C_3), despite the latter being the most precise experimentally determined oscillator strength for any system, by an order of magnitude^e. The b-state is one of the states that has this exact C_3 interaction term. Musial & Kucharski (2014) J. Chem. Theor. Comp. 10, 1200. Dattani N. S. (2015) J. Mol. Spec. http://dx.doi.org/10.1016/j.jms.2014.09.005. Semczuk M., Li X., Gunton W., Haw M., Dattani N. S., Witz J., Mills A., Jones D. J., Madison K. W. (2013) Phys. Rev. A 87, 052505 Gunton W., Semczuk M., Dattani N. S., Madison K. W. (2013) Phys. Rev. A 88, 062510 Tang L.-Y., Yan Z.-C., Shi T.-Y., Mitroy J (2011) Phys. Rev. A 84, 052502. Le Roy R. J., Dattani N. S., Coxon J. A., Ross A. J., Crozet P., Linton C. (2009) J. Chem Phys. 131, 204309

Genetic algorithms - What fitness scaling is optimal?

NASA Technical Reports Server (NTRS)

Kreinovich, Vladik; Quintana, Chris; Fuentes, Olac

1993-01-01

A problem of choosing the best scaling function as a mathematical optimization problem is formulated and solved under different optimality criteria. A list of functions which are optimal under different criteria is presented which includes both the best functions empirically proved and new functions that may be worth trying.

The primacy of primary control is a human universal: a reply to Gould's (1999) critique of the life-span theory of control.

PubMed

Heckhausen, J; Schulz, R

1999-07-01

This reply to S. J. Gould's (1999) critique of J. Heckhausen and R. Schulz's (1995) life-span theory of control addresses four issues: (1) the universal claim that primary control holds functional primacy over secondary control, (2) the status of secondary control as a confederate to primary control, (3) empirical evidence and paradigms for investigating universality and cultural variations, and (4) the capacity of the human control system to manage both gains and losses in control throughout the life span and aging-related decline in particular. Theoretical perspectives and empirical evidence from evolutionary, comparative, developmental, and cultural psychology are presented to support the authors' view that primary control striving holds functional primacy throughout the life span and across cultural and historical settings. Recommendations for empirically investigating the variations in the way primary control striving is expressed in different cultures are outlined.

A new parameterization of an empirical model for wind/ocean scatterometry

NASA Technical Reports Server (NTRS)

Woiceshyn, P. M.; Wurtele, M. G.; Boggs, D. H.; Mcgoldrick, L. F.; Peteherych, S.

1984-01-01

The power law form of the SEASAT A Scatterometer System (SASS) empirical backscatter-to-wind model function does not uniformly meet the instrument performance over the range 4 to 24 /ms. Analysis indicates that the horizontal polarization (H-Pol) and vertical polarization (V-Pol) components of the benchmark SASS1 model function yield self-consistent results only for a small mid-range of speeds at larger incidence angles, and for a somewhat larger range of speeds at smaller incidence angles. Comparison of SASS1 to in situ data over the Gulf of Alaska region further underscores the shortcomings of the power law form. Finally, a physically based empirical SASS model is proposed which corrects some of the deficiencies of power law models like SASS1. The new model allows the mutual determination of sea surface wind stress and wind speed in a consistent manner from SASS backscatter measurements.

The influence of sleep and activity patterns on fatigue in women with HIV/AIDS.

PubMed

Lee, K A; Portillo, C J; Miramontes, H

2001-01-01

The cause of HIV-related fatigue is most likely multifactorial. When presented as a chief complaint, clinicians often include an assessment of stress level, depression, anemia, infection, and amount of sleep and activity. The empirical bases for these evaluations vary in their validity and implementation in clinical practice, but the basis for evaluating adequate amounts of sleep and activity currently lacks empirical research. The purpose of this study was to describe HIV seropositive women's sleep and activity patterns related to their fatigue experience. Sleep and activity were assessed with wrist actigraphy to obtain objective measures of total sleep time, number of awakenings, and sleep efficiency, as well as level of daytime activity, 24-hour activity rhythm, and naps. This sample of 100 women with HIV/AIDS averaged only 6.5 hours of sleep at night, and 45% of the sample napped. CD4 cell counts were unrelated to sleep and fatigue measures. Compared to the low-fatigue group, the women with high fatigue had significantly more difficulty falling asleep, more awakenings from nighttime sleep, poorer daytime functioning, and a higher frequency of depressive symptoms. Findings from this study provide clinicians with empirically based support for detailed clinical evaluations of sleep and activity patterns, as well as anxiety and depression, in clients who complain of fatigue. Findings also provide data for potential interventions to improve sleep and activity in persons living with HIV/AIDS and to reduce fatigue and depressive symptoms.

Tensile and shear loading of four fcc high-entropy alloys: A first-principles study

NASA Astrophysics Data System (ADS)

Li, Xiaoqing; Schönecker, Stephan; Li, Wei; Varga, Lajos K.; Irving, Douglas L.; Vitos, Levente

2018-03-01

Ab initio density-functional calculations are used to investigate the response of four face-centered-cubic (fcc) high-entropy alloys (HEAs) to tensile and shear loading. The ideal tensile and shear strengths (ITS and ISS) of the HEAs are studied by employing first-principles alloy theory formulated within the exact muffin-tin orbital method in combination with the coherent-potential approximation. We benchmark the computational accuracy against literature data by studying the ITS under uniaxial [110] tensile loading and the ISS for the [11 2 ¯] (111 ) shear deformation of pure fcc Ni and Al. For the HEAs, we uncover the alloying effect on the ITS and ISS. Under shear loading, relaxation reduces the ISS by ˜50 % for all considered HEAs. We demonstrate that the dimensionless tensile and shear strengths are significantly overestimated by adopting two widely used empirical models in comparison with our ab initio calculations. In addition, our predicted relationship between the dimensionless shear strength and shear instability are in line with the modified Frenkel model. Using the computed ISS, we derive the half-width of the dislocation core for the present HEAs. Employing the ratio of ITS to ISS, we discuss the intrinsic ductility of HEAs and compare it with a common empirical criterion. We observe a strong linear correlation between the shear instability and the ratio of ITS to ISS, whereas a weak positive correlation is found in the case of the empirical criterion.

How to measure the impacts of antibiotic resistance and antibiotic development on empiric therapy: new composite indices.

PubMed

Hughes, Josie S; Hurford, Amy; Finley, Rita L; Patrick, David M; Wu, Jianhong; Morris, Andrew M

2016-12-16

We aimed to construct widely useable summary measures of the net impact of antibiotic resistance on empiric therapy. Summary measures are needed to communicate the importance of resistance, plan and evaluate interventions, and direct policy and investment. As an example, we retrospectively summarised the 2011 cumulative antibiogram from a Toronto academic intensive care unit. We developed two complementary indices to summarise the clinical impact of antibiotic resistance and drug availability on empiric therapy. The Empiric Coverage Index (ECI) measures susceptibility of common bacterial infections to available empiric antibiotics as a percentage. The Empiric Options Index (EOI) varies from 0 to 'the number of treatment options available', and measures the empiric value of the current stock of antibiotics as a depletable resource. The indices account for drug availability and the relative clinical importance of pathogens. We demonstrate meaning and use by examining the potential impact of new drugs and threatening bacterial strains. In our intensive care unit coverage of device-associated infections measured by the ECI remains high (98%), but 37-44% of treatment potential measured by the EOI has been lost. Without reserved drugs, the ECI is 86-88%. New cephalosporin/β-lactamase inhibitor combinations could increase the EOI, but no single drug can compensate for losses. Increasing methicillin-resistant Staphylococcus aureus (MRSA) prevalence would have little overall impact (ECI=98%, EOI=4.8-5.2) because many Gram-positives are already resistant to β-lactams. Aminoglycoside resistance, however, could have substantial clinical impact because they are among the few drugs that provide coverage of Gram-negative infections (ECI=97%, EOI=3.8-4.5). Our proposed indices summarise the local impact of antibiotic resistance on empiric coverage (ECI) and available empiric treatment options (EOI) using readily available data. Policymakers and drug developers can use the indices to help evaluate and prioritise initiatives in the effort against antimicrobial resistance. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/.

Comparison of binding energies of SrcSH2-phosphotyrosyl peptides with structure-based prediction using surface area based empirical parameterization.

PubMed Central

Henriques, D. A.; Ladbury, J. E.; Jackson, R. M.

2000-01-01

The prediction of binding energies from the three-dimensional (3D) structure of a protein-ligand complex is an important goal of biophysics and structural biology. Here, we critically assess the use of empirical, solvent-accessible surface area-based calculations for the prediction of the binding of Src-SH2 domain with a series of tyrosyl phosphopeptides based on the high-affinity ligand from the hamster middle T antigen (hmT), where the residue in the pY+ 3 position has been changed. Two other peptides based on the C-terminal regulatory site of the Src protein and the platelet-derived growth factor receptor (PDGFR) are also investigated. Here, we take into account the effects of proton linkage on binding, and test five different surface area-based models that include different treatments for the contributions to conformational change and protein solvation. These differences relate to the treatment of conformational flexibility in the peptide ligand and the inclusion of proximal ordered solvent molecules in the surface area calculations. This allowed the calculation of a range of thermodynamic state functions (deltaCp, deltaS, deltaH, and deltaG) directly from structure. Comparison with the experimentally derived data shows little agreement for the interaction of SrcSH2 domain and the range of tyrosyl phosphopeptides. Furthermore, the adoption of the different models to treat conformational change and solvation has a dramatic effect on the calculated thermodynamic functions, making the predicted binding energies highly model dependent. While empirical, solvent-accessible surface area based calculations are becoming widely adopted to interpret thermodynamic data, this study highlights potential problems with application and interpretation of this type of approach. There is undoubtedly some agreement between predicted and experimentally determined thermodynamic parameters: however, the tolerance of this approach is not sufficient to make it ubiquitously applicable. PMID:11106171

Investigating the rupture direction of induced earthquakes in the Central US using empirical Green's functions

NASA Astrophysics Data System (ADS)

Lui, S. K. Y.; Huang, Y.

2017-12-01

A clear understanding of the source physics of induced seismicity is the key to effective seismic hazard mitigation. In particular, resolving their rupture processes can shed lights on the stress state prior to the main shock, as well as ground motion response. Recent numerical models suggest that, compared to their tectonic counterpart, induced earthquake rupture is more prone to propagate unilaterally toward the injection well where fluid pressure is high. However, this is also dependent on the location of the injection relative to the fault and yet to be compared with field data. In this study, we utilize the rich pool of seismic data in the central US to constrain the rupture processes of major induced earthquakes. By implementing a forward-modeling method, we take smaller earthquake recordings as empirical Green's functions (eGf) to simulate the rupture direction of the beginning motion generated by large events. One advantage of the empirical approach is to bypass the fundamental difficulty in resolving path and site effects. We selected eGf events that are close to the target events both in space and time. For example, we use a Mw 3.6 aftershock approximately 3 km from the 2011 Mw 5.7 earthquake in Prague, OK as its eGf event. Preliminary results indicate a southwest rupture for the Prague main shock, which possibly implies a higher fluid pressure concentration on the northeast end of the fault prior to the rupture. We will present further results on other Mw > 4.5 earthquakes in the States of Oklahoma and Kansas. With additional seismic stations installed in the past few years, events such as the 2014 Mw 4.9 Milan earthquake and the 2016 Mw 5.8 Pawnee earthquake are potential candidates with useful eGfs, as they both have good data coverage and a substantial number of aftershocks nearby. We will discuss the implication of our findings for the causative relationships between the injection operations and the induced rupture process.

Emergent Hydrological Regimes in Amazonia Determine Vegetation Productivity and Structure.

NASA Astrophysics Data System (ADS)

Ahlström, A.; Canadell, J.; Schurgers, G.; Berry, J. A.; Guan, K.; Jackson, R. B.

2016-12-01

The Amazon rain forest has a disproportionate significance for global CO2 storage and biodiversity. Earth system models (ESMs) that estimate future climate and vegetation show little agreement in simulations in Amazonia. Here we show that evapotranspiration (ET), gross primary productivity (GPP) and above ground biomass in both models and empirical data align on an emergent hydrologically determined relationship that describes a functional relationship with annual precipitation (P). The physical relationship describes the potential for plant productivity and has a breakpoint at 2000 mm annual precipitation, where the system transitions between water and radiation limitation of annual ET. While ESM GPP is generally underestimated due to a low-bias in their internally generated P, their response to annual precipitation generally matches empirical data. It is different for biomass: ESMs show some ability in capturing biomass levels in the energy-limited wet hydrological regime above 2000 mm annual precipitation but they do not fully capture the biomass structure tipping point found in empirical data at the hydrological regime breakpoint that coincide with the forest-savanna transition. This discrepancy is likely due to the relatively simple representation of disturbances, primarily fires, and vegetation dynamics found in ESMs, and implies that ESMs likely overestimate the resilience to a potential future drying of the Amazon. Future elevated CO2 may increase plant water use efficiency and shift GPP upwards, but it will not affect the breakpoint between the regimes or the susceptibility of the forest which are both determined by precipitation and its role in determining the hydrological regime. This analysis reconciles and explains the findings of many studies on the Amazon. Our results suggests that future Amazonian biomass is governed by changes in precipitation, vegetation dynamics and disturbances, none of which are well predicted and represented by ESMs. Improvements of these processes are the most pressing challenges for more accurate future predictions on the fate of the Amazon and the global tropics.

Simulation of upwind maneuvering of a sailing yacht

NASA Astrophysics Data System (ADS)

Harris, Daniel Hartrick

A time domain maneuvering simulation of an IACC class yacht suitable for the analysis of unsteady upwind sailing including tacking is presented. The simulation considers motions in six degrees of freedom. The hydrodynamic and aerodynamic loads are calculated primarily with unsteady potential theory supplemented by empirical viscous models. The hydrodynamic model includes the effects of incident waves. Control of the rudder is provided by a simple rate feedback autopilot which is augmented with open loop additions to mimic human steering. The hydrodynamic models are based on the superposition of force components. These components fall into two groups, those which the yacht will experience in calm water, and those due to incident waves. The calm water loads are further divided into zero Froude number, or "double body" maneuvering loads, hydrostatic loads, gravitational loads, free surface radiation loads, and viscous/residual loads. The maneuvering loads are calculated with an unsteady panel code which treats the instantaneous geometry of the yacht below the undisturbed free surface. The free surface radiation loads are calculated via convolution of impulse response functions derived from seakeeping strip theory. The viscous/residual loads are based upon empirical estimates. The aerodynamic model consists primarily of a database of steady state sail coefficients. These coefficients treat the individual contributions to the total sail force of a number of chordwise strips on both the main and jib. Dynamic effects are modeled by using the instantaneous incident wind velocity and direction as the independent variables for the sail load contribution of each strip. The sail coefficient database was calculated numerically with potential methods and simple empirical viscous corrections. Additional aerodynamic load calculations are made to determine the parasitic contributions of the rig and hull. Validation studies compare the steady sailing hydro and aerodynamic loads, seaway induced motions, added resistance in waves, and tacking performance with trials data and other sources. Reasonable agreement is found in all cases.

Enhancement, ethics and society: towards an empirical research agenda for the medical humanities and social sciences

PubMed Central

Hogle, Linda

2015-01-01

For some time now, bioethicists have paid close attention to issues associated with ‘enhancement’; specifically, the appropriate use and regulation of substances and artefacts understood by some to improve the functioning of human bodies beyond that associated with ‘normal’ function. Medical humanities scholars (aside from philosophers and lawyers) and social scientists have not been frequent participants in debates around enhancement, but could shine a bright light on the range of dilemmas and opportunities techniques of enhancement are purported to introduce. In this paper, we argue that empirical research into the notion and practice of enhancement is necessary and timely. Such work could fruitfully engage with—and further develop—existing conceptual repertoires within the medical humanities and social sciences in ways that would afford benefit to scholars in those disciplines. We maintain that empirical engagements could also provide important resources to bioethicists seeking to regulate new enhancements in ways that are sensitive to societal context and cultural difference. To this end, we outline an empirical agenda for the medical humanities and social sciences around enhancement, emphasising especially how science and technology studies could bring benefits to—and be benefitted by—research in this area. We also use the example of (pharmaceutical) cognitive enhancement to show how empirical studies of actual and likely enhancement practices can nuance resonant bioethical debates. PMID:26260624

Equation of state for dense nucleonic matter from metamodeling. I. Foundational aspects

NASA Astrophysics Data System (ADS)

Margueron, Jérôme; Hoffmann Casali, Rudiney; Gulminelli, Francesca

2018-02-01

Metamodeling for the nucleonic equation of state (EOS), inspired from a Taylor expansion around the saturation density of symmetric nuclear matter, is proposed and parameterized in terms of the empirical parameters. The present knowledge of nuclear empirical parameters is first reviewed in order to estimate their average values and associated uncertainties, and thus defining the parameter space of the metamodeling. They are divided into isoscalar and isovector types, and ordered according to their power in the density expansion. The goodness of the metamodeling is analyzed against the predictions of the original models. In addition, since no correlation among the empirical parameters is assumed a priori, all arbitrary density dependences can be explored, which might not be accessible in existing functionals. Spurious correlations due to the assumed functional form are also removed. This meta-EOS allows direct relations between the uncertainties on the empirical parameters and the density dependence of the nuclear equation of state and its derivatives, and the mapping between the two can be done with standard Bayesian techniques. A sensitivity analysis shows that the more influential empirical parameters are the isovector parameters Lsym and Ksym, and that laboratory constraints at supersaturation densities are essential to reduce the present uncertainties. The present metamodeling for the EOS for nuclear matter is proposed for further applications in neutron stars and supernova matter.

"Cost creep due to age creep" phenomenon: pattern analyses of in-patient hospitalization costs for various age brackets in the United States.

PubMed

Chinta, Ravi; Burns, David J; Manolis, Chris; Nighswander, Tristan

2013-01-01

The expectation that aging leads to a progressive deterioration of biological functions leading to higher healthcare costs is known as the healthcare cost creep due to age creep phenomenon. The authors empirically test the validity of this phenomenon in the context of hospitalization costs based on more than 8 million hospital inpatient records from 1,056 hospitals in the United States. The results question the existence of cost creep due to age creep after the age of 65 years as far as average hospitalization costs are concerned. The authors discuss implications for potential knowledge transfer for cost minimization and medical tourism.

Topical review: sluggish cognitive tempo: research findings and relevance for pediatric psychology.

PubMed

Becker, Stephen P

2013-11-01

To summarize recent research on sluggish cognitive tempo (SCT) and consider the potential relevance of SCT for the field of pediatric psychology. Literature review. Recent empirical evidence shows SCT symptoms consisting of sluggish/sleepy and daydreamy behaviors to be distinct from Diagnostic and Statistical Manual of Mental Disorders, Fourth Edition (DSM-IV) Attention-Deficit/Hyperactivity Disorder (ADHD) symptoms. SCT is associated with psychosocial functioning in children and adolescents, including internalizing symptoms, social withdrawal, and, possibly, academic impairment. The recent findings reviewed suggest that SCT is an important construct for pediatric psychologists to be aware of and may also be directly useful for the research and practice of pediatric psychology.

An evolutionary algorithm that constructs recurrent neural networks.

PubMed

Angeline, P J; Saunders, G M; Pollack, J B

1994-01-01

Standard methods for simultaneously inducing the structure and weights of recurrent neural networks limit every task to an assumed class of architectures. Such a simplification is necessary since the interactions between network structure and function are not well understood. Evolutionary computations, which include genetic algorithms and evolutionary programming, are population-based search methods that have shown promise in many similarly complex tasks. This paper argues that genetic algorithms are inappropriate for network acquisition and describes an evolutionary program, called GNARL, that simultaneously acquires both the structure and weights for recurrent networks. GNARL's empirical acquisition method allows for the emergence of complex behaviors and topologies that are potentially excluded by the artificial architectural constraints imposed in standard network induction methods.

Intent inferencing by an intelligent operator's associate - A validation study

NASA Technical Reports Server (NTRS)

Jones, Patricia M.

1988-01-01

In the supervisory control of a complex, dynamic system, one potential form of aiding for the human operator is a computer-based operator's associate. The design philosophy of the operator's associate is that of 'amplifying' rather than automating human skills. In particular, the associate possesses understanding and control properties. Understanding allows it to infer operator intentions and thus form the basis for context-dependent advice and reminders; control properties allow the human operator to dynamically delegate individual tasks or subfunctions to the associate. This paper focuses on the design, implementation, and validation of the intent inferencing function. Two validation studies are described which empirically demonstrate the viability of the proposed approach to intent inferencing.

Theoretical analysis of oscillatory terms in lattice heat-current time correlation functions and their contributions to thermal conductivity

NASA Astrophysics Data System (ADS)

Pereverzev, Andrey; Sewell, Tommy

2018-03-01

Lattice heat-current time correlation functions for insulators and semiconductors obtained using molecular dynamics (MD) simulations exhibit features of both pure exponential decay and oscillatory-exponential decay. For some materials the oscillatory terms contribute significantly to the lattice heat conductivity calculated from the correlation functions. However, the origin of the oscillatory terms is not well understood, and their contribution to the heat conductivity is accounted for by fitting them to empirical functions. Here, a translationally invariant expression for the heat current in terms of creation and annihilation operators is derived. By using this full phonon-picture definition of the heat current and applying the relaxation-time approximation we explain, at least in part, the origin of the oscillatory terms in the lattice heat-current correlation function. We discuss the relationship between the crystal Hamiltonian and the magnitude of the oscillatory terms. A solvable one-dimensional model is used to illustrate the potential importance of terms that are omitted in the commonly used phonon-picture expression for the heat current. While the derivations are fully quantum mechanical, classical-limit expressions are provided that enable direct contact with classical quantities obtainable from MD.

Be together, not the same: Spatiotemporal organization of different cilia types generates distinct transport functions

NASA Astrophysics Data System (ADS)

Nawroth, Janna; Guo, Hanliang; Ruby, Edward; Dabiri, John; McFall-Ngai, Margaret; Kanso, Eva

2016-11-01

Motile cilia are microscopic, hair-like structures on the cell surface that can sense and propel the extracellular fluid environment. Cilia are often thought to be limited to stereotypic morphologies, beat kinematics and non-discriminatory clearance functions, but we find that the spatiotemporal organization of different cilia types and beat behaviors can generate complex flow patterns and transport functions. Here, we present a case study in the Hawaiian bobtail squid where collective ciliary activity and resulting flow fields help recruit symbiont bacteria to the animal host. In particular, we demonstrate empirically and computationally how the squid's internal cilia act like a microfluidic device that actively filters the water for potential bacterial candidates and also provides a sheltered zone allowing for accumulation of mucus and bacteria into a biofilm. Moreover, in this sheltered zone, different cilia-driven flows enhance diffusion of biochemical signals, which could accelerate specific bacteria-host recognition. These results suggest that studying cilia activity on the population level might reveal a diverse range of biological transport and sensing functions. Moreover, understanding cilia as functional building blocks could inspire the design of ciliated robots and devices.

Brief communication: why sleep in a nest? Empirical testing of the function of simple shelters made by wild chimpanzees.

PubMed

Stewart, F A

2011-10-01

All great apes build nightly a structure ("nest" or "bed") that is assumed to function primarily as a sleeping-platform. However, several other nest function hypotheses have been proposed: antipredation, antipathogen, and thermoregulation. I tested these simple shelter functions of chimpanzee nests in an experiment for which I was the subject in Fongoli, Senegal. I slept 11 nights in chimpanzee nests and on the bare ground to test for differences in sleep quality, potential exposure to disease through bites from possible vectors, and insulation. No difference was found in the total amount of sleep nor in sleep quality; however, sleep was more disturbed on the ground. Differences in sleep disturbance between arboreal and ground conditions seemed primarily due to causes of anxiety and alertness, e.g., vocalizations of terrestrial mammals. Arboreal nest-sleeping seems to reduce risk of bites from possible disease vectors and provide insulation in cold conditions. This preliminary, but direct, test of chimpanzee nest function has implications for the evolutionary transition from limb-roosting to nest-reclining sleep in the hominoids, and from tree-to-ground sleep in the genus Homo. Copyright © 2011 Wiley-Liss, Inc.

A theoretical method for the analysis and design of axisymmetric bodies. [flow distribution and incompressible fluids

NASA Technical Reports Server (NTRS)

Beatty, T. D.

1975-01-01

A theoretical method is presented for the computation of the flow field about an axisymmetric body operating in a viscous, incompressible fluid. A potential flow method was used to determine the inviscid flow field and to yield the boundary conditions for the boundary layer solutions. Boundary layer effects in the forces of displacement thickness and empirically modeled separation streamlines are accounted for in subsequent potential flow solutions. This procedure is repeated until the solutions converge. An empirical method was used to determine base drag allowing configuration drag to be computed.

Synthetic control and empirical prediction of redox potentials for Co 4O 4 cubanes over a 1.4 V range: implications for catalyst design and evaluation of high-valent intermediates in water oxidation

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

Nguyen, Andy I.; Wang, Jianing; Levine, Daniel S.

The oxo-cobalt cubane unit [Co 4O 4] is of interest as a homogeneous oxygen-evolution reaction (OER) catalyst, and as a functional mimic of heterogeneous cobalt oxide OER catalysts. The synthesis of several new cubanes allows evaluation of redox potentials for the [Co 4O 4] cluster, which are highly sensitive to the ligand environment and span a remarkable range of 1.42 V. The [Co III 4O 4] 4+/[Co III 3Co IVO 4 ]5+ and [Co III 3Co IVO 4] 5+/[Co III 2Co IV 2O 4] 6+ redox potentials are reliably predicted by the pKas of the ligands. Hydrogen bonding is alsomore » shown to significantly raise the redox potentials, by ~500 mV. The potential-p K a correlation is used to evaluate the feasibility of various proposed OER catalytic intermediates, including high-valent Co-oxo species. The synthetic methods and structure–reactivity relationships developed by these studies should better guide the design of new cubane-based OER catalysts.« less

Synthetic control and empirical prediction of redox potentials for Co 4O 4 cubanes over a 1.4 V range: implications for catalyst design and evaluation of high-valent intermediates in water oxidation

DOE PAGES

Nguyen, Andy I.; Wang, Jianing; Levine, Daniel S.; ...

2017-04-07

The oxo-cobalt cubane unit [Co 4O 4] is of interest as a homogeneous oxygen-evolution reaction (OER) catalyst, and as a functional mimic of heterogeneous cobalt oxide OER catalysts. The synthesis of several new cubanes allows evaluation of redox potentials for the [Co 4O 4] cluster, which are highly sensitive to the ligand environment and span a remarkable range of 1.42 V. The [Co III 4O 4] 4+/[Co III 3Co IVO 4 ]5+ and [Co III 3Co IVO 4] 5+/[Co III 2Co IV 2O 4] 6+ redox potentials are reliably predicted by the pKas of the ligands. Hydrogen bonding is alsomore » shown to significantly raise the redox potentials, by ~500 mV. The potential-p K a correlation is used to evaluate the feasibility of various proposed OER catalytic intermediates, including high-valent Co-oxo species. The synthetic methods and structure–reactivity relationships developed by these studies should better guide the design of new cubane-based OER catalysts.« less

Revealing Asymmetries in the HD181327 Debris Disk: A Recent Massive Collision or Interstellar Medium Warping

NASA Technical Reports Server (NTRS)

Stark, Christopher C.; Schneider, Glenn; Weinberger, Alycia J.; Debes, John H.; Grady, Carol A.; Jang-Condell, Hannah; Kuchner, Marc J.

2014-01-01

New multi-roll coronagraphic images of the HD181327 debris disk obtained using the Space Telescope Imaging Spectrograph on board the Hubble Space Telescope reveal the debris ring in its entirety at high signal-to-noise ratio and unprecedented spatial resolution. We present and apply a new multi-roll image processing routine to identify and further remove quasi-static point-spread function-subtraction residuals and quantify systematic uncertainties. We also use a new iterative image deprojection technique to constrain the true disk geometry and aggressively remove any surface brightness asymmetries that can be explained without invoking dust density enhancements/ deficits. The measured empirical scattering phase function for the disk is more forward scattering than previously thought and is not well-fit by a Henyey-Greenstein function. The empirical scattering phase function varies with stellocentric distance, consistent with the expected radiation pressured-induced size segregation exterior to the belt. Within the belt, the empirical scattering phase function contradicts unperturbed debris ring models, suggesting the presence of an unseen planet. The radial profile of the flux density is degenerate with a radially varying scattering phase function; therefore estimates of the ring's true width and edge slope may be highly uncertain.We detect large scale asymmetries in the disk, consistent with either the recent catastrophic disruption of a body with mass greater than 1% the mass of Pluto, or disk warping due to strong interactions with the interstellar medium.

Revealing asymmetries in the HD 181327 debris disk: A recent massive collision or interstellar medium warping

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

Stark, Christopher C.; Kuchner, Marc J.; Schneider, Glenn

New multi-roll coronagraphic images of the HD 181327 debris disk obtained using the Space Telescope Imaging Spectrograph on board the Hubble Space Telescope reveal the debris ring in its entirety at high signal-to-noise ratio and unprecedented spatial resolution. We present and apply a new multi-roll image processing routine to identify and further remove quasi-static point-spread function-subtraction residuals and quantify systematic uncertainties. We also use a new iterative image deprojection technique to constrain the true disk geometry and aggressively remove any surface brightness asymmetries that can be explained without invoking dust density enhancements/deficits. The measured empirical scattering phase function for themore » disk is more forward scattering than previously thought and is not well-fit by a Henyey-Greenstein function. The empirical scattering phase function varies with stellocentric distance, consistent with the expected radiation pressured-induced size segregation exterior to the belt. Within the belt, the empirical scattering phase function contradicts unperturbed debris ring models, suggesting the presence of an unseen planet. The radial profile of the flux density is degenerate with a radially varying scattering phase function; therefore estimates of the ring's true width and edge slope may be highly uncertain. We detect large scale asymmetries in the disk, consistent with either the recent catastrophic disruption of a body with mass >1% the mass of Pluto, or disk warping due to strong interactions with the interstellar medium.« less

Revealing Asymmetries in the HD 181327 Debris Disk: A Recent Massive Collision or Interstellar Medium Warping

NASA Astrophysics Data System (ADS)

Stark, Christopher C.; Schneider, Glenn; Weinberger, Alycia J.; Debes, John H.; Grady, Carol A.; Jang-Condell, Hannah; Kuchner, Marc J.

2014-07-01

New multi-roll coronagraphic images of the HD 181327 debris disk obtained using the Space Telescope Imaging Spectrograph on board the Hubble Space Telescope reveal the debris ring in its entirety at high signal-to-noise ratio and unprecedented spatial resolution. We present and apply a new multi-roll image processing routine to identify and further remove quasi-static point-spread function-subtraction residuals and quantify systematic uncertainties. We also use a new iterative image deprojection technique to constrain the true disk geometry and aggressively remove any surface brightness asymmetries that can be explained without invoking dust density enhancements/deficits. The measured empirical scattering phase function for the disk is more forward scattering than previously thought and is not well-fit by a Henyey-Greenstein function. The empirical scattering phase function varies with stellocentric distance, consistent with the expected radiation pressured-induced size segregation exterior to the belt. Within the belt, the empirical scattering phase function contradicts unperturbed debris ring models, suggesting the presence of an unseen planet. The radial profile of the flux density is degenerate with a radially varying scattering phase function; therefore estimates of the ring's true width and edge slope may be highly uncertain. We detect large scale asymmetries in the disk, consistent with either the recent catastrophic disruption of a body with mass >1% the mass of Pluto, or disk warping due to strong interactions with the interstellar medium.

Silicon photonics for high-performance interconnection networks

NASA Astrophysics Data System (ADS)

Biberman, Aleksandr

2011-12-01

We assert in the course of this work that silicon photonics has the potential to be a key disruptive technology in computing and communication industries. The enduring pursuit of performance gains in computing, combined with stringent power constraints, has fostered the ever-growing computational parallelism associated with chip multiprocessors, memory systems, high-performance computing systems, and data centers. Sustaining these parallelism growths introduces unique challenges for on- and off-chip communications, shifting the focus toward novel and fundamentally different communication approaches. This work showcases that chip-scale photonic interconnection networks, enabled by high-performance silicon photonic devices, enable unprecedented bandwidth scalability with reduced power consumption. We demonstrate that the silicon photonic platforms have already produced all the high-performance photonic devices required to realize these types of networks. Through extensive empirical characterization in much of this work, we demonstrate such feasibility of waveguides, modulators, switches, and photodetectors. We also demonstrate systems that simultaneously combine many functionalities to achieve more complex building blocks. Furthermore, we leverage the unique properties of available silicon photonic materials to create novel silicon photonic devices, subsystems, network topologies, and architectures to enable unprecedented performance of these photonic interconnection networks and computing systems. We show that the advantages of photonic interconnection networks extend far beyond the chip, offering advanced communication environments for memory systems, high-performance computing systems, and data centers. Furthermore, we explore the immense potential of all-optical functionalities implemented using parametric processing in the silicon platform, demonstrating unique methods that have the ability to revolutionize computation and communication. Silicon photonics enables new sets of opportunities that we can leverage for performance gains, as well as new sets of challenges that we must solve. Leveraging its inherent compatibility with standard fabrication techniques of the semiconductor industry, combined with its capability of dense integration with advanced microelectronics, silicon photonics also offers a clear path toward commercialization through low-cost mass-volume production. Combining empirical validations of feasibility, demonstrations of massive performance gains in large-scale systems, and the potential for commercial penetration of silicon photonics, the impact of this work will become evident in the many decades that follow.

The importance of immune gene variability (MHC) in evolutionary ecology and conservation

PubMed Central

Sommer, Simone

2005-01-01

Genetic studies have typically inferred the effects of human impact by documenting patterns of genetic differentiation and levels of genetic diversity among potentially isolated populations using selective neutral markers such as mitochondrial control region sequences, microsatellites or single nucleotide polymorphism (SNPs). However, evolutionary relevant and adaptive processes within and between populations can only be reflected by coding genes. In vertebrates, growing evidence suggests that genetic diversity is particularly important at the level of the major histocompatibility complex (MHC). MHC variants influence many important biological traits, including immune recognition, susceptibility to infectious and autoimmune diseases, individual odours, mating preferences, kin recognition, cooperation and pregnancy outcome. These diverse functions and characteristics place genes of the MHC among the best candidates for studies of mechanisms and significance of molecular adaptation in vertebrates. MHC variability is believed to be maintained by pathogen-driven selection, mediated either through heterozygote advantage or frequency-dependent selection. Up to now, most of our knowledge has derived from studies in humans or from model organisms under experimental, laboratory conditions. Empirical support for selective mechanisms in free-ranging animal populations in their natural environment is rare. In this review, I first introduce general information about the structure and function of MHC genes, as well as current hypotheses and concepts concerning the role of selection in the maintenance of MHC polymorphism. The evolutionary forces acting on the genetic diversity in coding and non-coding markers are compared. Then, I summarise empirical support for the functional importance of MHC variability in parasite resistance with emphasis on the evidence derived from free-ranging animal populations investigated in their natural habitat. Finally, I discuss the importance of adaptive genetic variability with respect to human impact and conservation, and implications for future studies. PMID:16242022

Capability and Health Functioning in Ethiopian Households

ERIC Educational Resources Information Center

Mabsout, Ramzi

2011-01-01

From a recent Ethiopian representative household survey this paper empirically operationalizes concepts from the capability approach to shed light on the relationship between conversion factors, capability inputs and health functionings. The subjects of the study are women in partnership. The results suggest their health functionings are…

Selecting a restoration technique to minimize OCR error.

PubMed

Cannon, M; Fugate, M; Hush, D R; Scovel, C

2003-01-01

This paper introduces a learning problem related to the task of converting printed documents to ASCII text files. The goal of the learning procedure is to produce a function that maps documents to restoration techniques in such a way that on average the restored documents have minimum optical character recognition error. We derive a general form for the optimal function and use it to motivate the development of a nonparametric method based on nearest neighbors. We also develop a direct method of solution based on empirical error minimization for which we prove a finite sample bound on estimation error that is independent of distribution. We show that this empirical error minimization problem is an extension of the empirical optimization problem for traditional M-class classification with general loss function and prove computational hardness for this problem. We then derive a simple iterative algorithm called generalized multiclass ratchet (GMR) and prove that it produces an optimal function asymptotically (with probability 1). To obtain the GMR algorithm we introduce a new data map that extends Kesler's construction for the multiclass problem and then apply an algorithm called Ratchet to this mapped data, where Ratchet is a modification of the Pocket algorithm . Finally, we apply these methods to a collection of documents and report on the experimental results.

The Simulation of Daily Temperature Time Series from GCM Output. Part II: Sensitivity Analysis of an Empirical Transfer Function Methodology.

NASA Astrophysics Data System (ADS)

Winkler, Julie A.; Palutikof, Jean P.; Andresen, Jeffrey A.; Goodess, Clare M.

1997-10-01

Empirical transfer functions have been proposed as a means for `downscaling' simulations from general circulation models (GCMs) to the local scale. However, subjective decisions made during the development of these functions may influence the ensuing climate scenarios. This research evaluated the sensitivity of a selected empirical transfer function methodology to 1) the definition of the seasons for which separate specification equations are derived, 2) adjustments for known departures of the GCM simulations of the predictor variables from observations, 3) the length of the calibration period, 4) the choice of function form, and 5) the choice of predictor variables. A modified version of the Climatological Projection by Model Statistics method was employed to generate control (1 × CO2) and perturbed (2 × CO2) scenarios of daily maximum and minimum temperature for two locations with diverse climates (Alcantarilla, Spain, and Eau Claire, Michigan). The GCM simulations used in the scenario development were from the Canadian Climate Centre second-generation model (CCC GCMII).Variations in the downscaling methodology were found to have a statistically significant impact on the 2 × CO2 climate scenarios, even though the 1 × CO2 scenarios for the different transfer function approaches were often similar. The daily temperature scenarios for Alcantarilla and Eau Claire were most sensitive to the decision to adjust for deficiencies in the GCM simulations, the choice of predictor variables, and the seasonal definitions used to derive the functions (i.e., fixed seasons, floating seasons, or no seasons). The scenarios were less sensitive to the choice of function form (i.e., linear versus nonlinear) and to an increase in the length of the calibration period.The results of Part I, which identified significant departures of the CCC GCMII simulations of two candidate predictor variables from observations, together with those presented here in Part II, 1) illustrate the importance of detailed comparisons of observed and GCM 1 × CO2 series of candidate predictor variables as an initial step in impact analysis, 2) demonstrate that decisions made when developing the transfer functions can have a substantial influence on the 2 × CO2 scenarios and their interpretation, 3) highlight the uncertainty in the appropriate criteria for evaluating transfer function approaches, and 4) suggest that automation of empirical transfer function methodologies is inappropriate because of differences in the performance of transfer functions between sites and because of spatial differences in the GCM's ability to adequately simulate the predictor variables used in the functions.

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

Testing the potential paradoxes in "retrocausal" phenomena

NASA Astrophysics Data System (ADS)

Jolij, Jacob; Bierman, Dick J.

2017-05-01

Discussions with regard to potential paradoxes arising from "retrocausal" phenomena have been purely theoretical because so far no empirical effects had been established that allowed for empirical exploration of these potential paradoxes. In this article we describe three human experiments that showed clear "retrocausal" effects. In these neuropsychological, so-called, face-detection experiments, consisting of hundreds of trials per participant, we use brain signals to predict an upcoming random stimulus. The binary random decision, corresponding to showing a noisy cartoon face or showing only noise on a display with equal probability is taken after the brain signals have been measured. The prediction accuracy ranges from 50.5-56.5% for the 3 experiments where chance performance would be 50%. The prediction algorithm is based on a template constructed out of all the pre-stimulus brain signals obtained in other trials of that particular participant. This approach thus controls for individual difference in brain functioning. Subsequently we describe an experiment based upon these findings where the predictive information is used in part of the trials to determine the stimulus rather than randomly select that stimulus. In those trials we analyze what the brain signals tell us what the future stimulus would be and then we reverse the actual future that is presented on the display. This is a `bilking' condition. We analyze what the consequence of the introduction of this bilking condition is on the accuracy of the remaining (normal) trials and, following a suggestion inferred from Thorne et al, we also check what the effect is on the random decision to either bilk or not bilk the specific trial. The bilking experiment is in progress and the results so far do not allow for conclusions and are presented only as an illustration.

Item Selection and Pre-equating with Empirical Item Characteristic Curves.

ERIC Educational Resources Information Center

Livingston, Samuel A.

An empirical item characteristic curve shows the probability of a correct response as a function of the student's total test score. These curves can be estimated from large-scale pretest data. They enable test developers to select items that discriminate well in the score region where decisions are made. A similar set of curves can be used to…

An empirical relationship for path diversity gain. [earth-space microwave propagation attenuation

NASA Technical Reports Server (NTRS)

Hodge, D. B.

1976-01-01

Existing 15.3 and 16 GHz path diversity gain data for earth-space propagation paths are used to generate an empirical relationship for diversity gain as a function of terminal separation distance and single terminal fade depth. The agreement between the resulting closed form expression and the data is within 0.75 dB in all cases.

How Can We Stop Our Children from Hurting Themselves? Stages of Change, Motivational Interviewing, and Exposure Therapy Applications for Non-Suicidal Self-Injury in Children and Adolescents

ERIC Educational Resources Information Center

Kamen, David G.

2009-01-01

Non-suicidal self-injury (NSSI) in children and adolescents is a major public health problem. Fortunately, we can apply functional analysis, in conjunction with empirically validated NSSI assessment measurements, to precisely evaluate the biopsychosocial risk factors and reinforcements that contextualize NSSI. Empirically validated behavioral…

Why and How. The Future of the Central Questions of Consciousness

PubMed Central

Havlík, Marek; Kozáková, Eva; Horáček, Jiří

2017-01-01

In this review, we deal with two central questions of consciousness how and why, and we outline their possible future development. The question how refers to the empirical endeavor to reveal the neural correlates and mechanisms that form consciousness. On the other hand, the question why generally refers to the “hard problem” of consciousness, which claims that empirical science will always fail to provide a satisfactory answer to the question why is there conscious experience at all. Unfortunately, the hard problem of consciousness will probably never completely disappear because it will always have its most committed supporters. However, there is a good chance that its weight and importance will be highly reduced by empirically tackling consciousness in the near future. We expect that future empirical endeavor of consciousness will be based on a unifying brain theory and will answer the question as to what is the function of conscious experience, which will in turn replace the implications of the hard problem. The candidate of such a unifying brain theory is predictive coding, which will have to explain both perceptual consciousness and conscious mind-wandering in order to become the truly unifying theory of brain functioning. PMID:29075226

Covariations in ecological scaling laws fostered by community dynamics.

PubMed

Zaoli, Silvia; Giometto, Andrea; Maritan, Amos; Rinaldo, Andrea

2017-10-03

Scaling laws in ecology, intended both as functional relationships among ecologically relevant quantities and the probability distributions that characterize their occurrence, have long attracted the interest of empiricists and theoreticians. Empirical evidence exists of power laws associated with the number of species inhabiting an ecosystem, their abundances, and traits. Although their functional form appears to be ubiquitous, empirical scaling exponents vary with ecosystem type and resource supply rate. The idea that ecological scaling laws are linked has been entertained before, but the full extent of macroecological pattern covariations, the role of the constraints imposed by finite resource supply, and a comprehensive empirical verification are still unexplored. Here, we propose a theoretical scaling framework that predicts the linkages of several macroecological patterns related to species' abundances and body sizes. We show that such a framework is consistent with the stationary-state statistics of a broad class of resource-limited community dynamics models, regardless of parameterization and model assumptions. We verify predicted theoretical covariations by contrasting empirical data and provide testable hypotheses for yet unexplored patterns. We thus place the observed variability of ecological scaling exponents into a coherent statistical framework where patterns in ecology embed constrained fluctuations.

Noncompound nucleus decay contribution in the 12C+93Nb reaction using various formulations of nuclear proximity potential

NASA Astrophysics Data System (ADS)

Chopra, Sahila; Kaur, Arshdeep; Gupta, Raj K.

2015-01-01

The earlier study of excitation functions of *105Ag, formed in the 12C+93Nb reaction, based on the dynamical cluster-decay model (DCM), using the pocket formula for nuclear proximity potential is extended to the use of other nuclear interaction potentials derived from the Skyrme energy density functional (SEDF) based on the semiclassical extended Thomas Fermi (ETF) approach and to the use of the extended-Wong model of Gupta and collaborators. The Skyrme forces used are the old SIII and SIV and the new SSk, GSkI, and KDE0(v1) given for both normal and isospin-rich nuclei, with densities added in the frozen-density approximation. Taking advantage of the fact that different Skyrme forces provide different barrier characteristics, we look for the "barrier modification" effects in terms of choosing an appropriate force and hence for the existence or nonexistence of noncompound nucleus (nCN) effects in this reaction. Interestingly, independent of the choice of Skyrme or proximity force, the extended-Wong model fits the experimental data nicely, without any barrier modification and hence no nCN component in the measured fusion cross section, which consists of light-particle evaporation residue (ER) and intermediate-mass fragments (IMFs) up to mass 13, i.e., σfusionExpt .=σER+σIMFs . However, the predicted fusion cross section due to the extended-Wong model is much larger, possibly because of the so-far missing fusion-fission (ff) component in the data. On the other hand, in agreement with the earlier work using the pocket proximity potential, the DCM fits only some data (mainly IMFs) for only some Skyrme forces, and hence it presents the chosen reaction as a case of a large nCN component, whose empirically estimated content is fitted for use of the DCM with a fragment preformation factor taken equal to one, i.e., using DCM (P0=1 ), by introducing "barrier modification" through changing the neck-length parameter Δ R for a best fit to the empirical nCN data in each (ER and IMF) decay channel. Also, the ff component of the DCM is predicted to lie around the symmetric mass A /2 ±16 . All calculations are made for deformed and oriented coplanar nuclei.

What's in a Name? The Case of Emotional Disclosure of Pain-Related Distress.

PubMed

Cano, Annmarie; Goubert, Liesbet

2017-08-01

Pain behavior plays a key role in many theoretical models of pain, with many of these models conceptualizing pain behaviors as potentially detrimental to patient functioning. We propose that a certain class of behaviors-talking to others about one's pain-related distress (ie, emotional disclosures of pain-related distress)-can be distinguished from other behaviors traditionally conceptualized as pain behaviors. Emotional disclosures of pain-related distress include verbally disclosing one's anger, sadness, or worry about the pain and its effects to another person. In this article, conceptual and empirical evidence is offered to indicate that these verbal behaviors are distinct from other pain behaviors such as bodily expressions and motions, facial expressions, pain ratings, and paraverbal expressions. Emotion and relationships models are also applied to assert that disclosures of pain-related distress may have functions that are not shared with other pain behaviors. In addition to an expanded conceptualization of these verbal expressions of distress about pain, further directions are provided to spur new research as well as clinical recommendations concerning appropriate responses to these behaviors. This article offers an expanded conceptualization of one type of pain behavior-emotional disclosure of pain-related distress-by showing the theoretical and empirical distinctions between this behavior and other pain behaviors. This perspective may enhance clinical work and research aimed at identifying adaptive responses to these behaviors to improve pain adjustment. Copyright © 2017 American Pain Society. Published by Elsevier Inc. All rights reserved.

Galactic and solar radiation exposure to aircrew during a solar cycle.

PubMed

Lewis, B J; Bennett, L G I; Green, A R; McCall, M J; Ellaschuk, B; Butler, A; Pierre, M

2002-01-01

An on-going investigation using a tissue-equivalent proportional counter (TEPC) has been carried out to measure the ambient dose equivalent rate of the cosmic radiation exposure of aircrew during a solar cycle. A semi-empirical model has been derived from these data to allow for the interpolation of the dose rate for any global position. The model has been extended to an altitude of up to 32 km with further measurements made on board aircraft and several balloon flights. The effects of changing solar modulation during the solar cycle are characterised by correlating the dose rate data to different solar potential models. Through integration of the dose-rate function over a great circle flight path or between given waypoints, a Predictive Code for Aircrew Radiation Exposure (PCAIRE) has been further developed for estimation of the route dose from galactic cosmic radiation exposure. This estimate is provided in units of ambient dose equivalent as well as effective dose, based on E/H x (10) scaling functions as determined from transport code calculations with LUIN and FLUKA. This experimentally based treatment has also been compared with the CARI-6 and EPCARD codes that are derived solely from theoretical transport calculations. Using TEPC measurements taken aboard the International Space Station, ground based neutron monitoring, GOES satellite data and transport code analysis, an empirical model has been further proposed for estimation of aircrew exposure during solar particle events. This model has been compared to results obtained during recent solar flare events.

The evolution of music in comparative perspective.

PubMed

Fitch, W Tecumseh

2005-12-01

In this paper, I briefly review some comparative data that provide an empirical basis for research on the evolution of music making in humans. First, a brief comparison of music and language leads to discussion of design features of music, suggesting a deep connection between the biology of music and language. I then selectively review data on animal "music." Examining sound production in animals, we find examples of repeated convergent evolution or analogy (the evolution of vocal learning of complex songs in birds, whales, and seals). A fascinating but overlooked potential homology to instrumental music is provided by manual percussion in African apes. Such comparative behavioral data, combined with neuroscientific and developmental data, provide an important starting point for any hypothesis about how or why human music evolved. Regarding these functional and phylogenetic questions, I discuss some previously proposed functions of music, including Pinker's "cheesecake" hypothesis; Darwin's and others' sexual selection model; Dunbar's group "grooming" hypothesis; and Trehub's caregiving model. I conclude that only the last hypothesis receives strong support from currently available data. I end with a brief synopsis of Darwin's model of a songlike musical "protolanguage," concluding that Darwin's model is consistent with much of the available evidence concerning the evolution of both music and language. There is a rich future for empirical investigations of the evolution of music, both in investigations of individual differences among humans, and in interspecific investigations of musical abilities in other animals, especially those of our ape cousins, about which we know little.

A robust data scaling algorithm to improve classification accuracies in biomedical data.

PubMed

Cao, Xi Hang; Stojkovic, Ivan; Obradovic, Zoran

2016-09-09

Machine learning models have been adapted in biomedical research and practice for knowledge discovery and decision support. While mainstream biomedical informatics research focuses on developing more accurate models, the importance of data preprocessing draws less attention. We propose the Generalized Logistic (GL) algorithm that scales data uniformly to an appropriate interval by learning a generalized logistic function to fit the empirical cumulative distribution function of the data. The GL algorithm is simple yet effective; it is intrinsically robust to outliers, so it is particularly suitable for diagnostic/classification models in clinical/medical applications where the number of samples is usually small; it scales the data in a nonlinear fashion, which leads to potential improvement in accuracy. To evaluate the effectiveness of the proposed algorithm, we conducted experiments on 16 binary classification tasks with different variable types and cover a wide range of applications. The resultant performance in terms of area under the receiver operation characteristic curve (AUROC) and percentage of correct classification showed that models learned using data scaled by the GL algorithm outperform the ones using data scaled by the Min-max and the Z-score algorithm, which are the most commonly used data scaling algorithms. The proposed GL algorithm is simple and effective. It is robust to outliers, so no additional denoising or outlier detection step is needed in data preprocessing. Empirical results also show models learned from data scaled by the GL algorithm have higher accuracy compared to the commonly used data scaling algorithms.

Analytic Empirical Potentials for all Stable Isotopologues of the Ground X(^1Σ^+) State of ZnO from Purely Rotational Measurements

NASA Astrophysics Data System (ADS)

Dattani, Nikesh S.; Zack, Lindsay; Sun, Ming; Johnson, Erin R.; Le Roy, Robert; Ziurys, Lucy

2014-06-01

We report eight new ultra-high precision (±5 kHz) measurements of purely rotational N(1←0) transitions in several vibrational states of all stable isotopologues of the ground X(11Σ+) -state of ZnO. Combined with previous high-resolution (±50 kHz) measurements of purely rotational transitions between higher rotational states for the same system, we are able to build analytic potentials for 64Zn16O, 66Zn16O, 67Zn16O, 68Zn16O, and 70Zn16O, that are in full agreement with all known spectroscopic measurements of the system. Despite there being absolutely no vibrational information, our empirical potentials are able to determine the size of the vibrational spacings and the bond lengths, each with a precision of more than two orders of magnitude greater than the most precise empirical values previously known. We then use the XDM method to calculate values for the C6, C8, and C10 long-range constants for this molecule, and use these to accurately anchor the long-range regions of the potentials, where no measurements have yet been performed. In the region lying between the short-range measurements and the long-range theory on which our potentials are based, our final analytic global potentials are in very good agreement with state of the art ab initio potentials. L. N. Zack, R. L. Pulliam, L. M. Ziurys, J. Mol. Spec., 256, 186-191 (2009).

Barriers to Effective Deliberation in Clinical Research Oversight.

PubMed

Wenner, Danielle M

2016-09-01

Ethical oversight of clinical research is one of the primary means of ensuring that human subjects are protected from the natural bias of researchers and research institutions in favor of experimentation. At a minimum, effective oversight should ensure that risks are minimized and reasonable in relation to anticipated benefits, protect vulnerable subjects from potential coercion or undue influence, ensure full and informed consent, and promote the equitable distribution of the risks and benefits of research. Because these assessments often involve value judgments for which there are no agreed-upon objective standards, we rely on deliberative procedures thought to have the greatest likelihood of producing the right or best outcomes. Concerns about the potential for improperly functioning IRBs to waste scarce human and institutional resources and impede biomedical progress have motivated a surge in empirical research assessing their procedures and outcomes. Yet within this literature, there has been minimal attention paid to the social scientific evidence regarding how individuals and deliberating groups make decisions, nor how those data might inform IRB practice. This essay seeks to fill that gap, locating recent empirical data on IRB composition and process within the context of data regarding what I call "deliberative pathologies," or instances when deliberation fails to live up to one or more aspect of the deliberative ideal because of systematic biases in the ways participants interact. The paper goes on to make evidence-based recommendations to reduce the vulnerability of IRB deliberations to the kinds of pathologies discussed and indicate directions for future research.

Current concepts and future strategies in the antimicrobial therapy of emerging Gram-positive spontaneous bacterial peritonitis.

PubMed

Fiore, Marco; Maraolo, Alberto Enrico; Gentile, Ivan; Borgia, Guglielmo; Leone, Sebastiano; Sansone, Pasquale; Passavanti, Maria Beatrice; Aurilio, Caterina; Pace, Maria Caterina

2017-10-28

Spontaneous bacterial peritonitis (SBP) is the most common infection in end-stage liver disease patients. SBP is defined as an ascitic fluid infection with a polymorphonuclear leucocyte count ≥ 250/mm 3 without an evident intra-abdominal surgically treatable source. Several mechanisms contribute to SBP occurrence, including translocation of gut bacteria and their products, reduced intestinal motility provoking bacterial overgrowth, alteration of the gut's barrier function and local immune responses. Historically, Gram-negative enteric bacteria have been the main causative agents of SBP, thereby guiding the empirical therapeutic choice. However, over the last decade, a worryingly increasing prevalence of Gram-positive and multi-drug resistant (MDR) SBP has been seen. Recently, the microbiological spectrum of SBP seems to have changed in Europe due to a high prevalence of Gram-positive bacteria (48%-62%). The overall proportion of MDR bacteria is up to 22%-73% of cases. Consequently, empirical therapy based on third-generation cephalosporins or amoxicillin/clavulanic acid, can no longer be considered the standard of care, as these drugs are associated with poor outcomes. The aim of this review is to describe, with an epidemiological focus, the evidence behind this rise in Gram-positive and MDR SBP from 2000 to present, and illustrate potential targeted therapeutic strategies. An appropriate treatment protocol should include daptomycin plus ceftaroline and meropenem, with prompt stepdown to a narrower spectrum when cultures and sensitivity data are available in order to reduce both cost and potential antibiotic resistance development.

Predicting Reduction Rates of Energetic Nitroaromatic Compounds Using Calculated One-Electron Reduction Potentials

DOE PAGES

Salter-Blanc, Alexandra; Bylaska, Eric J.; Johnston, Hayley; ...

2015-02-11

The evaluation of new energetic nitroaromatic compounds (NACs) for use in green munitions formulations requires models that can predict their environmental fate. The susceptibility of energetic NACs to nitro reduction might be predicted from correlations between rate constants (k) for this reaction and one-electron reduction potentials (E1NAC) / 0.059 V, but the mechanistic implications of such correlations are inconsistent with evidence from other methods. To address this inconsistency, we have reevaluated existing kinetic data using a (non-linear) free-energy relationship (FER) based on the Marcus theory of outer-sphere electron transfer. For most reductants, the results are inconsistent with rate limitation bymore » an initial, outer-sphere electron transfer, suggesting that the strong correlation between k and E1NAC is justified only as an empirical model. This empirical correlation was used to calibrate a new quantitative structure-activity relationship (QSAR) using previously reported values of k for non-energetic NAC reduction by Fe(II) porphyrin and newly reported values of E1NAC determined using density functional theory at the B3LYP/6-311++G(2d,2p) level with the COSMO solvation model. The QSAR was then validated for energetic NACs using newly measured kinetic data for 2,4,6-trinitrotoluene (TNT), 2,4-dinitrotoluene (2,4-DNT), and 2,4-dinitroanisole (DNAN). The data show close agreement with the QSAR, supporting its applicability to energetic NACs.« less

Is Bondage and Discipline, Dominance and Submission, and Sadomasochism Recreational Leisure? A Descriptive Exploratory Investigation.

PubMed

Williams, Dj; Prior, Emily E; Alvarado, Thea; Thomas, Jeremy N; Christensen, M Candace

2016-07-01

Recent studies have suggested that, in contrast to traditional psychopathologic explanations, bondage and discipline, dominance and submission, and sadomasochism (BDSM) could be understood as recreational leisure. However, the theoretical framing of BDSM as potential leisure has not been empirically explored. To conduct an initial empirical exploration to determine whether BDSM experience fits established characteristics of recreational leisure. A convenience sample of BDSM participants (N = 935) completed an online survey (9 demographic questions and 17 leisure questions) that assessed BDSM experience according to important attributes of leisure. Responses also were assessed and statistically compared as being primarily casual or serious leisure according to general BDSM identities (ie, dominants vs submissives vs switches). BDSM experiences were assessed as a form of potential leisure. Most BDSM experiences met leisure criteria. Participants reported that "most of the time or nearly always" BDSM was associated with a sense of personal freedom (89.7% of participants), pleasure or enjoyment (98.5%), sense of adventure (90.7%), use of personal skills (90.8%), relaxation or decreased stress (91.4%), self-expression or exploration (90.6%), and positive emotions (96.6%). BDSM seemed to function as primarily serious, rather than casual, leisure, but important statistical differences were observed based on specific BDSM identities. A leisure science perspective could be valuable to researchers and clinicians in reinterpreting the wide range of diverse BDSM motivations and practices. Copyright © 2016 International Society for Sexual Medicine. Published by Elsevier Inc. All rights reserved.

Parents' Involvement in Inclusive Education: An Empirical Test for the Psycho-Educational Development of Learners with Special Education Needs (SENs)

ERIC Educational Resources Information Center

Afolabi, Olusegun Emmanuel

2014-01-01

There is mounting evidence that involvement paradigm is a major strategy that supports positive learning outcomes and is critically vital for educating learners with special educational needs (SENs). To illuminate the parental involvement concept and potential in a concrete context, this paper explains 1) the empirical literature that explains the…

Empirical population and public health ethics: A review and critical analysis to advance robust empirical-normative inquiry.

PubMed

Knight, Rod

2016-05-01

The field of population and public health ethics (PPHE) has yet to fully embrace the generation of evidence as an important project. This article reviews the philosophical debates related to the 'empirical turn' in clinical bioethics, and critically analyses how PPHE has and can engage with the philosophical implications of generating empirical data within the task of normative inquiry. A set of five conceptual and theoretical issues pertaining to population health that are unresolved and could potentially benefit from empirical PPHE approaches to normative inquiry are discussed. Each issue differs from traditional empirical bioethical approaches, in that they emphasize (1) concerns related to the population, (2) 'upstream' policy-relevant health interventions - within and outside of the health care system and (3) the prevention of illness and disease. Within each theoretical issue, a conceptual example from population and public health approaches to HIV prevention and health promotion is interrogated. Based on the review and critical analysis, this article concludes that empirical-normative approaches to population and public health ethics would be most usefully pursued as an iterative project (rather than as a linear project), in which the normative informs the empirical questions to be asked and new empirical evidence constantly directs conceptualizations of what constitutes morally robust public health practices. Finally, a conceptualization of an empirical population and public health ethics is advanced in order to open up new interdisciplinary 'spaces', in which empirical and normative approaches to ethical inquiry are transparently (and ethically) integrated. © The Author(s) 2015.

Predicting the potentials, solubilities and stabilities of metal-acetylacetonates for non-aqueous redox flow batteries using density functional theory calculations

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

Kucharyson, J. F.; Cheng, L.; Tung, S. O.

New active materials are needed to improve the performance and reduce the cost of non-aqueous redox flow batteries (RFBs) for grid-scale energy storage applications. Efforts to develop better performing materials, which have largely been empirical, would benefit from a better understanding of relationships between structural, electronic and RFB-relevant functional properties. This paper focuses on metal-acetylacetonates, a class of metal coordination complexes that has shown promise for use in RFBs, and describes correlations between their experimentally measured standard potentials, solubilities, and stabilities (cycle lifes), and selected chemical, structural and electronic properties determined from Density Functional Theory (DFT) calculations. The training setmore » consisted of 16 complexes including 5 different metals and 11 different substituents on the acetylacetonate ligand. Standard potentials for those compounds were calculated and are in good agreement with experimentally measured results. A predictive equation based on the solvation energies and dipole moments, two easily computed properties, reasonably modeled the experimentally determined solubilities. Importantly, we were able to identify a descriptor for the stability of acetylacetonates. The experimentally determined stability, quantified as the cycle life to a given degree of degradation, correlated with the percentage of the highest occupied (HOMO) or lowest unoccupied molecular orbital (LUMO) on the metal of the complex. This percentage is influenced by the degree of ligand innocence (irreducibility), and complexes with the most innocent ligands yielded the most stable redox reactions. To this end, VO(acetylacetonate)(2) and Fe(acetylacetonate)(3), with nearly 80% of the HOMO and LUMO on the metal, possessed the most stable oxidation and reduction half-reactions, respectively. The structure-function relationships and correlations presented in this paper could be used to predict new, highly soluble and stable complexes for RFB applications.« less

Universality of market superstatistics

NASA Astrophysics Data System (ADS)

Denys, Mateusz; Gubiec, Tomasz; Kutner, Ryszard; Jagielski, Maciej; Stanley, H. Eugene

2016-10-01

We use a key concept of the continuous-time random walk formalism, i.e., continuous and fluctuating interevent times in which mutual dependence is taken into account, to model market fluctuation data when traders experience excessive (or superthreshold) losses or excessive (or superthreshold) profits. We analytically derive a class of "superstatistics" that accurately model empirical market activity data supplied by Bogachev, Ludescher, Tsallis, and Bunde that exhibit transition thresholds. We measure the interevent times between excessive losses and excessive profits and use the mean interevent discrete (or step) time as a control variable to derive a universal description of empirical data collapse. Our dominant superstatistic value is a power-law corrected by the lower incomplete gamma function, which asymptotically tends toward robustness but initially gives an exponential. We find that the scaling shape exponent that drives our superstatistics subordinates itself and a "superscaling" configuration emerges. Thanks to the Weibull copula function, our approach reproduces the empirically proven dependence between successive interevent times. We also use the approach to calculate a dynamic risk function and hence the dynamic VaR, which is significant in financial risk analysis. Our results indicate that there is a functional (but not literal) balance between excessive profits and excessive losses that can be described using the same body of superstatistics but different calibration values and driving parameters. We also extend our original approach to cover empirical seismic activity data (e.g., given by Corral), the interevent times of which range from minutes to years. Superpositioned superstatistics is another class of superstatistics that protects power-law behavior both for short- and long-time behaviors. These behaviors describe well the collapse of seismic activity data and capture so-called volatility clustering phenomena.

Two models for evaluating landslide hazards

USGS Publications Warehouse

Davis, J.C.; Chung, C.-J.; Ohlmacher, G.C.

2006-01-01

Two alternative procedures for estimating landslide hazards were evaluated using data on topographic digital elevation models (DEMs) and bedrock lithologies in an area adjacent to the Missouri River in Atchison County, Kansas, USA. The two procedures are based on the likelihood ratio model but utilize different assumptions. The empirical likelihood ratio model is based on non-parametric empirical univariate frequency distribution functions under an assumption of conditional independence while the multivariate logistic discriminant model assumes that likelihood ratios can be expressed in terms of logistic functions. The relative hazards of occurrence of landslides were estimated by an empirical likelihood ratio model and by multivariate logistic discriminant analysis. Predictor variables consisted of grids containing topographic elevations, slope angles, and slope aspects calculated from a 30-m DEM. An integer grid of coded bedrock lithologies taken from digitized geologic maps was also used as a predictor variable. Both statistical models yield relative estimates in the form of the proportion of total map area predicted to already contain or to be the site of future landslides. The stabilities of estimates were checked by cross-validation of results from random subsamples, using each of the two procedures. Cell-by-cell comparisons of hazard maps made by the two models show that the two sets of estimates are virtually identical. This suggests that the empirical likelihood ratio and the logistic discriminant analysis models are robust with respect to the conditional independent assumption and the logistic function assumption, respectively, and that either model can be used successfully to evaluate landslide hazards. ?? 2006.

Understanding Complex Natural Systems by Articulating Structure-Behavior-Function Models

ERIC Educational Resources Information Center

Vattam, Swaroop S.; Goel, Ashok K.; Rugaber, Spencer; Hmelo-Silver, Cindy E.; Jordan, Rebecca; Gray, Steven; Sinha, Suparna

2011-01-01

Artificial intelligence research on creative design has led to Structure-Behavior-Function (SBF) models that emphasize functions as abstractions for organizing understanding of physical systems. Empirical studies on understanding complex systems suggest that novice understanding is shallow, typically focusing on their visible structures and…

Empirical relations between large wood transport and catchment characteristics

NASA Astrophysics Data System (ADS)

Steeb, Nicolas; Rickenmann, Dieter; Rickli, Christian; Badoux, Alexandre

2017-04-01

The transport of vast amounts of large wood (LW) in water courses can considerably aggravate hazardous situations during flood events, and often strongly affects resulting flood damage. Large wood recruitment and transport are controlled by various factors which are difficult to assess and the prediction of transported LW volumes is difficult. Such information are, however, important for engineers and river managers to adequately dimension retention structures or to identify critical stream cross-sections. In this context, empirical formulas have been developed to estimate the volume of transported LW during a flood event (Rickenmann, 1997; Steeb et al., 2017). The data base of existing empirical wood load equations is, however, limited. The objective of the present study is to test and refine existing empirical equations, and to derive new relationships to reveal trends in wood loading. Data have been collected for flood events with LW occurrence in Swiss catchments of various sizes. This extended data set allows us to derive statistically more significant results. LW volumes were found to be related to catchment and transport characteristics, such as catchment size, forested area, forested stream length, water discharge, sediment load, or Melton ratio. Both the potential wood load and the fraction that is effectively mobilized during a flood event (effective wood load) are estimated. The difference of potential and effective wood load allows us to derive typical reduction coefficients that can be used to refine spatially explicit GIS models for potential LW recruitment.

An empirical polytrope law for solar wind thermal electrons between 0.45 and 4.76 AU - Voyager 2 and Mariner 10

NASA Technical Reports Server (NTRS)

Sittler, E. C., Jr.; Scudder, J. D.

1980-01-01

In this paper empirical evidence is presented that between 0.4 and 5 AU the thermal portion (but not all) of the solar wind electron population obeys a polytrope relation. It is also shown that this functional relationship is a member of a broader class of possible laws required of a steady state, fully ionized plasma whose proper frame electric field is dominated by the polarization electric field. The empirically determined, thermodynamically interesting value of the polytrope index (1.175) is virtually that predicted (1.16) by the theoretical considerations of Scudder and Olbert (1979). Strong, direct, empirical evidence for the nearly isothermal behavior of solar wind electrons as has been indirectly argued in the literature for some time is provided.

Kerogen maturation and incipient graphitization of hydrocarbon source rocks in the Arkoma Basin, Oklahoma and Arkansas: A combined petrographic and Raman spectrometric study

USGS Publications Warehouse

Spotl, C.; Houseknecht, D.W.; Jaques, R.C.

1998-01-01

Dispersed kerogen of the Woodford-Chattanooga and Atoka Formations from the subsurface of the Arkoma Basin show a wide range of thermal maturities (0.38 to 6.1% R(o)) indicating thermal conditions ranging from diagenesis to incipient rock metamorphism. Raman spectral analysis reveals systematic changes of both the first- and second-order spectrum with increasing thermal maturity. These changes include a pronounced increase in the D/O peak height ratio accompanied by a narrowing of the D peak, a gradual decrease in the D/O peak width ratio, and a shift of both peaks toward higher wave numbers. Second-order Raman peaks, though less intensive, also show systematic peak shifting as a function of R(o). These empirical results underscore the high potential of Raman spectrometry as a fast and reliable geothermometer of mature to supermature hydrocarbon source rocks, and as an indicator of thermal maturity levels within the anchizone.Dispersed kerogen of the Woodford-Chattanooga and Atoka Formations from the subsurface of the Arkoma Basin show a wide range of thermal maturities (0.38 to 6.1% Ro) indicating thermal conditions ranging from diagenesis to incipient rock metamorphism. Raman spectral analysis reveals systematic changes of both the first- and second-order spectrum with increasing thermal maturity. These changes include a pronounced increase in the D/O peak height ratio accompanied by a narrowing of the D peak, a gradual decrease in the D/O peak width ratio, and a shift of both peaks toward higher wave numbers. Second-order Raman peaks, though less intensive, also show systematic peak shifting as a function of Ro. These empirical results underscore the high potential of Raman spectrometry as a fast and reliable geothermometer of mature to supermature hydrocarbon source rocks, and as an indicator of thermal maturity levels within the anchizone.

Empirical calibration of the clinopyroxene-garnet magnesium isotope geothermometer and implications

NASA Astrophysics Data System (ADS)

Li, Wang-Ye; Teng, Fang-Zhen; Xiao, Yilin; Gu, Hai-Ou; Zha, Xiang-Ping; Huang, Jian

2016-07-01

The large equilibrium Mg isotope fractionation between clinopyroxene and garnet observed in eclogites makes it a potential high-precision geothermometer, but calibration of this thermometer by natural samples is still limited. Here, we report Mg isotopic compositions of eclogite whole rocks as well as Mg and O isotopic compositions of clinopyroxene and garnet separates from 16 eclogites that formed at different temperatures from the Dabie orogen, China. The whole-rock δ26Mg values vary from -1.20 to +0.10 ‰. Among them, 11 samples display limited δ26Mg variations from -0.36 to -0.17 ‰, similar to those of their protoliths. The mineral separates exhibit very different δ26Mg values, from -0.39 to +0.39 ‰ for clinopyroxenes and from -1.94 to -0.81 ‰ for garnets. The clinopyroxene-garnet Mg isotope fractionation (Δ26Mgclinopyroxene-garnet = δ26Mgclinopyroxene-δ26Mggarnet) varies from 1.05 to 2.15 ‰. The clinopyroxene-garnet O isotope fractionation (Δ18Oclinopyroxene-garnet = δ18Oclinopyroxene-δ18Ogarnet) varies from -1.01 to +0.98 ‰. Equilibrium Mg isotope fractionation between clinopyroxene and garnet in the investigated samples is selected based on both the δ26Mgclinopyroxene versus δ26Mggarnet plot and the state of O isotope equilibrium between clinopyroxene and garnet. The equilibrium Δ26Mgclinopyroxene-garnet and corresponding temperature data obtained in this study, together with those available so far in literatures for natural eclogites, are used to calibrate the clinopyroxene-garnet Mg isotope thermometer. This yields a function of Δ26Mgclinopyroxene-garnet = (0.99 ± 0.06) × 106/ T 2, where T is temperature in Kelvin. The refined function not only provides the best empirically calibrated clinopyroxene-garnet Mg isotope thermometer for precise constraints of temperatures of clinopyroxene- and garnet-bearing rocks, but also has potential applications in high-temperature Mg isotope geochemistry.

Students' Ability to Connect Function Properties to Different Types of Elementary Functions: An Empirical Study on the Role of External Representations

ERIC Educational Resources Information Center

De Bock, Dirk; Neyens, Deborah; Van Dooren, Wim

2017-01-01

Recent research on the phenomenon of improper proportional reasoning focused on students' understanding of elementary functions and their external representations. So far, the role of basic function properties in students' concept images of functions remained unclear. We add to this research line by investigating how accurate students are in…

Uncertainty in Measurement: A Review of Monte Carlo Simulation Using Microsoft Excel for the Calculation of Uncertainties Through Functional Relationships, Including Uncertainties in Empirically Derived Constants

PubMed Central

Farrance, Ian; Frenkel, Robert

2014-01-01

The Guide to the Expression of Uncertainty in Measurement (usually referred to as the GUM) provides the basic framework for evaluating uncertainty in measurement. The GUM however does not always provide clearly identifiable procedures suitable for medical laboratory applications, particularly when internal quality control (IQC) is used to derive most of the uncertainty estimates. The GUM modelling approach requires advanced mathematical skills for many of its procedures, but Monte Carlo simulation (MCS) can be used as an alternative for many medical laboratory applications. In particular, calculations for determining how uncertainties in the input quantities to a functional relationship propagate through to the output can be accomplished using a readily available spreadsheet such as Microsoft Excel. The MCS procedure uses algorithmically generated pseudo-random numbers which are then forced to follow a prescribed probability distribution. When IQC data provide the uncertainty estimates the normal (Gaussian) distribution is generally considered appropriate, but MCS is by no means restricted to this particular case. With input variations simulated by random numbers, the functional relationship then provides the corresponding variations in the output in a manner which also provides its probability distribution. The MCS procedure thus provides output uncertainty estimates without the need for the differential equations associated with GUM modelling. The aim of this article is to demonstrate the ease with which Microsoft Excel (or a similar spreadsheet) can be used to provide an uncertainty estimate for measurands derived through a functional relationship. In addition, we also consider the relatively common situation where an empirically derived formula includes one or more ‘constants’, each of which has an empirically derived numerical value. Such empirically derived ‘constants’ must also have associated uncertainties which propagate through the functional relationship and contribute to the combined standard uncertainty of the measurand. PMID:24659835

Uncertainty in measurement: a review of monte carlo simulation using microsoft excel for the calculation of uncertainties through functional relationships, including uncertainties in empirically derived constants.

PubMed

Farrance, Ian; Frenkel, Robert

2014-02-01

The Guide to the Expression of Uncertainty in Measurement (usually referred to as the GUM) provides the basic framework for evaluating uncertainty in measurement. The GUM however does not always provide clearly identifiable procedures suitable for medical laboratory applications, particularly when internal quality control (IQC) is used to derive most of the uncertainty estimates. The GUM modelling approach requires advanced mathematical skills for many of its procedures, but Monte Carlo simulation (MCS) can be used as an alternative for many medical laboratory applications. In particular, calculations for determining how uncertainties in the input quantities to a functional relationship propagate through to the output can be accomplished using a readily available spreadsheet such as Microsoft Excel. The MCS procedure uses algorithmically generated pseudo-random numbers which are then forced to follow a prescribed probability distribution. When IQC data provide the uncertainty estimates the normal (Gaussian) distribution is generally considered appropriate, but MCS is by no means restricted to this particular case. With input variations simulated by random numbers, the functional relationship then provides the corresponding variations in the output in a manner which also provides its probability distribution. The MCS procedure thus provides output uncertainty estimates without the need for the differential equations associated with GUM modelling. The aim of this article is to demonstrate the ease with which Microsoft Excel (or a similar spreadsheet) can be used to provide an uncertainty estimate for measurands derived through a functional relationship. In addition, we also consider the relatively common situation where an empirically derived formula includes one or more 'constants', each of which has an empirically derived numerical value. Such empirically derived 'constants' must also have associated uncertainties which propagate through the functional relationship and contribute to the combined standard uncertainty of the measurand.

Improving reliability of aggregation, numerical simulation and analysis of complex systems by empirical data

NASA Astrophysics Data System (ADS)

Dobronets, Boris S.; Popova, Olga A.

2018-05-01

The paper considers a new approach of regression modeling that uses aggregated data presented in the form of density functions. Approaches to Improving the reliability of aggregation of empirical data are considered: improving accuracy and estimating errors. We discuss the procedures of data aggregation as a preprocessing stage for subsequent to regression modeling. An important feature of study is demonstration of the way how represent the aggregated data. It is proposed to use piecewise polynomial models, including spline aggregate functions. We show that the proposed approach to data aggregation can be interpreted as the frequency distribution. To study its properties density function concept is used. Various types of mathematical models of data aggregation are discussed. For the construction of regression models, it is proposed to use data representation procedures based on piecewise polynomial models. New approaches to modeling functional dependencies based on spline aggregations are proposed.

Discriminating Among Probability Weighting Functions Using Adaptive Design Optimization

PubMed Central

Cavagnaro, Daniel R.; Pitt, Mark A.; Gonzalez, Richard; Myung, Jay I.

2014-01-01

Probability weighting functions relate objective probabilities and their subjective weights, and play a central role in modeling choices under risk within cumulative prospect theory. While several different parametric forms have been proposed, their qualitative similarities make it challenging to discriminate among them empirically. In this paper, we use both simulation and choice experiments to investigate the extent to which different parametric forms of the probability weighting function can be discriminated using adaptive design optimization, a computer-based methodology that identifies and exploits model differences for the purpose of model discrimination. The simulation experiments show that the correct (data-generating) form can be conclusively discriminated from its competitors. The results of an empirical experiment reveal heterogeneity between participants in terms of the functional form, with two models (Prelec-2, Linear in Log Odds) emerging as the most common best-fitting models. The findings shed light on assumptions underlying these models. PMID:24453406

Using non-empirically tuned range-separated functionals with simulated emission bands to model fluorescence lifetimes.

PubMed

Wong, Z C; Fan, W Y; Chwee, T S; Sullivan, Michael B

2017-08-09

Fluorescence lifetimes were evaluated using TD-DFT under different approximations for the emitting molecule and various exchange-correlation functionals, such as B3LYP, BMK, CAM-B3LYP, LC-BLYP, M06, M06-2X, M11, PBE0, ωB97, ωB97X, LC-BLYP*, and ωB97X* where the range-separation parameters in the last two functionals were tuned in a non-empirical fashion. Changes in the optimised molecular geometries between the ground and electronically excited states were found to affect the quality of the calculated lifetimes significantly, while the inclusion of vibronic features led to further improvements over the assumption of a vertical electronic transition. The LC-BLYP* functional was found to return the most accurate fluorescence lifetimes with unsigned errors that are mostly within 1.5 ns of experimental values.

Mapping Variation in Vegetation Functioning with Imaging Spectroscopy

NASA Astrophysics Data System (ADS)

Townsend, P. A.; Couture, J. J.; Kruger, E. L.; Serbin, S.; Singh, A.

2015-12-01

Imaging spectroscopy (otherwise known as hyperspectral remote sensing) offers the potential to characterize the spatial and temporal variation in biophysical and biochemical properties of vegetation that can be costly or logistically difficult to measure comprehensively using traditional methods. A number of recent studies have illustrated the capacity for imaging spectroscopy data, such as from NASA's AVIRIS sensor, to empirically estimate functional traits related to foliar chemistry and physiology (Singh et al. 2015, Serbin et al. 2015). Here, we present analyses that illustrate the implications of those studies to characterize within-field or -stand variability in ecosystem functioning. In agricultural ecosystems, within-field photosynthetic capacity can vary by 30-50%, likely due to within-field variations in water availability and soil fertility. In general, the variability of foliar traits is lower in forests than agriculture, but can still be significant. Finally, we demonstrate that functional trait variability at the stand scale is strongly related to vegetation diversity. These results have two significant implications: 1) reliance on a small number of field samples to broadly estimate functional traits likely underestimates variability in those traits, and 2) if trait estimations from imaging spectroscopy are reliable, such data offer the opportunity to greatly increase the density of measurements we can use to predict ecosystem function.

Nonlinear bulging factor based on R-curve data

NASA Technical Reports Server (NTRS)

Jeong, David Y.; Tong, Pin

1994-01-01

In this paper, a nonlinear bulging factor is derived using a strain energy approach combined with dimensional analysis. The functional form of the bulging factor contains an empirical constant that is determined using R-curve data from unstiffened flat and curved panel tests. The determination of this empirical constant is based on the assumption that the R-curve is the same for both flat and curved panels.

Digital Voting Systems and Communication in Classroom Lectures--An Empirical Study Based around Physics Teaching at Bachelor Level at Two Danish Universities

ERIC Educational Resources Information Center

Mathiasen, Helle

2015-01-01

Studies on the use of digital voting systems in large group teaching situations have often focused on the "non-anonymity" and control and testing functions that the technology provides. There has also been some interest in how students might use their votes tactically to gain "credits". By focusing on an empirical study of…

The Credibility Revolution in Empirical Economics: How Better Research Design is Taking the Con out of Econometrics. NBER Working Paper No. 15794

ERIC Educational Resources Information Center

Angrist, Joshua; Pischke, Jorn-Steffen

2010-01-01

This essay reviews progress in empirical economics since Leamer'rs (1983) critique. Leamer highlighted the benefits of sensitivity analysis, a procedure in which researchers show how their results change with changes in specification or functional form. Sensitivity analysis has had a salutary but not a revolutionary effect on econometric practice.…

Predictive vs. Empiric Assessment of Schistosomiasis: Implications for Treatment Projections in Ghana

PubMed Central

Kabore, Achille; Biritwum, Nana-Kwadwo; Downs, Philip W.; Soares Magalhaes, Ricardo J.; Zhang, Yaobi; Ottesen, Eric A.

2013-01-01

Background Mapping the distribution of schistosomiasis is essential to determine where control programs should operate, but because it is impractical to assess infection prevalence in every potentially endemic community, model-based geostatistics (MBG) is increasingly being used to predict prevalence and determine intervention strategies. Methodology/Principal Findings To assess the accuracy of MBG predictions for Schistosoma haematobium infection in Ghana, school surveys were evaluated at 79 sites to yield empiric prevalence values that could be compared with values derived from recently published MBG predictions. Based on these findings schools were categorized according to WHO guidelines so that practical implications of any differences could be determined. Using the mean predicted values alone, 21 of the 25 empirically determined ‘high-risk’ schools requiring yearly praziquantel would have been undertreated and almost 20% of the remaining schools would have been treated despite empirically-determined absence of infection – translating into 28% of the children in the 79 schools being undertreated and 12% receiving treatment in the absence of any demonstrated need. Conclusions/Significance Using the current predictive map for Ghana as a spatial decision support tool by aggregating prevalence estimates to the district level was clearly not adequate for guiding the national program, but the alternative of assessing each school in potentially endemic areas of Ghana or elsewhere is not at all feasible; modelling must be a tool complementary to empiric assessments. Thus for practical usefulness, predictive risk mapping should not be thought of as a one-time exercise but must, as in the current study, be an iterative process that incorporates empiric testing and model refining to create updated versions that meet the needs of disease control operational managers. PMID:23505584

An Empirical Assessment of the Form of Utility Functions

ERIC Educational Resources Information Center

Kirby, Kris N.

2011-01-01

Utility functions, which relate subjective value to physical attributes of experience, are fundamental to most decision theories. Seven experiments were conducted to test predictions of the most widely assumed mathematical forms of utility (power, log, and negative exponential), and a function proposed by Rachlin (1992). For pairs of gambles for…

A SYSTEMS ANALYSIS OF SCHOOL BOARD ACTION.

ERIC Educational Resources Information Center

SCRIBNER, JAY D.

THE BASIC ASSUMPTION OF THE FUNCTIONAL-SYSTEMS THEORY IS THAT STRUCTURES FULFILL FUNCTIONS IN SYSTEMS AND THAT SUBSYSTEMS OPERATE SEPARATELY WITHIN ANY TYPE OF STRUCTURE. RELYING MAINLY ON GABRIEL ALMOND'S PARADIGM, THE AUTHOR ATTEMPTS TO DETERMINE THE USEFULNESS OF THE FUNCTIONAL-SYSTEMS THEORY IN CONDUCTING EMPIRICAL RESEARCH OF SCHOOL BOARDS.…

The production function

NASA Astrophysics Data System (ADS)

Fioretti, Guido

2007-02-01

The productions function maps the inputs of a firm or a productive system onto its outputs. This article expounds generalizations of the production function that include state variables, organizational structures and increasing returns to scale. These extensions are needed in order to explain the regularities of the empirical distributions of certain economic variables.

Coding gestural behavior with the NEUROGES--ELAN system.

PubMed

Lausberg, Hedda; Sloetjes, Han

2009-08-01

We present a coding system combined with an annotation tool for the analysis of gestural behavior. The NEUROGES coding system consists of three modules that progress from gesture kinetics to gesture function. Grounded on empirical neuropsychological and psychological studies, the theoretical assumption behind NEUROGES is that its main kinetic and functional movement categories are differentially associated with specific cognitive, emotional, and interactive functions. ELAN is a free, multimodal annotation tool for digital audio and video media. It supports multileveled transcription and complies with such standards as XML and Unicode. ELAN allows gesture categories to be stored with associated vocabularies that are reusable by means of template files. The combination of the NEUROGES coding system and the annotation tool ELAN creates an effective tool for empirical research on gestural behavior.

Development of an empirical typology of African American family functioning.

PubMed

Mandara, Jelani; Murray, Carolyn B

2002-09-01

This study empirically identified types of African American families. Adolescents (N = 111) were assessed on family functioning. With cluster analytic methods, 3 types of families were identified. The cohesive-authoritative type was above average on parental education and income, averaged about 2 children, exhibited a high quality of family functioning and high self-esteem in adolescents. The conflictive-authoritarian type had average parental education and income, an average of 2.7 children, exhibited controlling and rigid discipline, and placed a high emphasis on achievement. The defensive-neglectful type was predominately headed by single mothers with below average education and income and averaged about 3 children. Such families displayed chaotic family processes, and adolescents tended to suffer from low self-esteem. The typology exhibited good reliability. The implications of the typology are discussed.

Robust categorization of microfacet BRDF models to enable flexible application-specific BRDF adaptation

NASA Astrophysics Data System (ADS)

Butler, Samuel D.; Marciniak, Michael A.

2014-09-01

Since the development of the Torrance-Sparrow bidirectional re ectance distribution function (BRDF) model in 1967, several BRDF models have been created. Previous attempts to categorize BRDF models have relied upon somewhat vague descriptors, such as empirical, semi-empirical, and experimental. Our approach is to instead categorize BRDF models based on functional form: microfacet normal distribution, geometric attenua- tion, directional-volumetric and Fresnel terms, and cross section conversion factor. Several popular microfacet models are compared to a standardized notation for a microfacet BRDF model. A library of microfacet model components is developed, allowing for creation of unique microfacet models driven by experimentally measured BRDFs.

Forecasting outpatient visits using empirical mode decomposition coupled with back-propagation artificial neural networks optimized by particle swarm optimization

PubMed Central

Huang, Daizheng; Wu, Zhihui

2017-01-01

Accurately predicting the trend of outpatient visits by mathematical modeling can help policy makers manage hospitals effectively, reasonably organize schedules for human resources and finances, and appropriately distribute hospital material resources. In this study, a hybrid method based on empirical mode decomposition and back-propagation artificial neural networks optimized by particle swarm optimization is developed to forecast outpatient visits on the basis of monthly numbers. The data outpatient visits are retrieved from January 2005 to December 2013 and first obtained as the original time series. Second, the original time series is decomposed into a finite and often small number of intrinsic mode functions by the empirical mode decomposition technique. Third, a three-layer back-propagation artificial neural network is constructed to forecast each intrinsic mode functions. To improve network performance and avoid falling into a local minimum, particle swarm optimization is employed to optimize the weights and thresholds of back-propagation artificial neural networks. Finally, the superposition of forecasting results of the intrinsic mode functions is regarded as the ultimate forecasting value. Simulation indicates that the proposed method attains a better performance index than the other four methods. PMID:28222194

Forecasting outpatient visits using empirical mode decomposition coupled with back-propagation artificial neural networks optimized by particle swarm optimization.

PubMed

Huang, Daizheng; Wu, Zhihui

2017-01-01

Accurately predicting the trend of outpatient visits by mathematical modeling can help policy makers manage hospitals effectively, reasonably organize schedules for human resources and finances, and appropriately distribute hospital material resources. In this study, a hybrid method based on empirical mode decomposition and back-propagation artificial neural networks optimized by particle swarm optimization is developed to forecast outpatient visits on the basis of monthly numbers. The data outpatient visits are retrieved from January 2005 to December 2013 and first obtained as the original time series. Second, the original time series is decomposed into a finite and often small number of intrinsic mode functions by the empirical mode decomposition technique. Third, a three-layer back-propagation artificial neural network is constructed to forecast each intrinsic mode functions. To improve network performance and avoid falling into a local minimum, particle swarm optimization is employed to optimize the weights and thresholds of back-propagation artificial neural networks. Finally, the superposition of forecasting results of the intrinsic mode functions is regarded as the ultimate forecasting value. Simulation indicates that the proposed method attains a better performance index than the other four methods.

Dimensional analysis yields the general second-order differential equation underlying many natural phenomena: the mathematical properties of a phenomenon's data plot then specify a unique differential equation for it.

PubMed

Kepner, Gordon R

2014-08-27

This study uses dimensional analysis to derive the general second-order differential equation that underlies numerous physical and natural phenomena described by common mathematical functions. It eschews assumptions about empirical constants and mechanisms. It relies only on the data plot's mathematical properties to provide the conditions and constraints needed to specify a second-order differential equation that is free of empirical constants for each phenomenon. A practical example of each function is analyzed using the general form of the underlying differential equation and the observable unique mathematical properties of each data plot, including boundary conditions. This yields a differential equation that describes the relationship among the physical variables governing the phenomenon's behavior. Complex phenomena such as the Standard Normal Distribution, the Logistic Growth Function, and Hill Ligand binding, which are characterized by data plots of distinctly different sigmoidal character, are readily analyzed by this approach. It provides an alternative, simple, unifying basis for analyzing each of these varied phenomena from a common perspective that ties them together and offers new insights into the appropriate empirical constants for describing each phenomenon.

Strong Ground Motion Simulation and Source Modeling of the April 1, 2006 Tai-Tung Earthquake Using Empirical Green's Function Method

NASA Astrophysics Data System (ADS)

Huang, H.; Lin, C.

2010-12-01

The Tai-Tung earthquake (ML=6.2) occurred at the southeastern part of Taiwan on April 1, 2006. We examine the source model of this event using the observed seismograms by CWBSN at five stations surrounding the source area. An objective estimation method was used to obtain the parameters N and C which are needed for the empirical Green’s function method by Irikura (1986). This method is called “source spectral ratio fitting method” which gives estimate of seismic moment ratio between a large and a small event and their corner frequencies by fitting the observed source spectral ratio with the ratio of source spectra which obeys the model (Miyake et al., 1999). This method has an advantage of removing site effects in evaluating the parameters. The best source model of the Tai-Tung mainshock in 2006 was estimated by comparing the observed waveforms with synthetics using empirical Green’s function method. The size of the asperity is about 3.5 km length along the strike direction by 7.0 km width along the dip direction. The rupture started at the left-bottom of the asperity and extended radially to the right-upper direction.

Strong Ground Motion Simulation and Source Modeling of the December 16, 1993 Tapu Earthquake, Taiwan, Using Empirical Green's Function Method

NASA Astrophysics Data System (ADS)

Huang, H.-C.; Lin, C.-Y.

2012-04-01

The Tapu earthquake (ML 5.7) occurred at the southwestern part of Taiwan on December 16, 1993. We examine the source model of this event using the observed seismograms by CWBSN at eight stations surrounding the source area. An objective estimation method is used to obtain the parameters N and C which are needed for the empirical Green's function method by Irikura (1986). This method is called "source spectral ratio fitting method" which gives estimate of seismic moment ratio between a large and a small event and their corner frequencies by fitting the observed source spectral ratio with the ratio of source spectra which obeys the model (Miyake et al., 1999). This method has an advantage of removing site effects in evaluating the parameters. The best source model of the Tapu mainshock in 1993 is estimated by comparing the observed waveforms with the synthetic ones using empirical Green's function method. The size of the asperity is about 2.1 km length along the strike direction by 1.5 km width along the dip direction. The rupture started at the right-bottom of the asperity and extended radially to the left-upper direction.

Strong Ground Motion Simulation and Source Modeling of the December 16, 1993 Tapu Earthquake, Taiwan, Using Empirical Green's Function Method

NASA Astrophysics Data System (ADS)

Huang, H.; Lin, C.

2012-12-01

The Tapu earthquake (ML 5.7) occurred at the southwestern part of Taiwan on December 16, 1993. We examine the source model of this event using the observed seismograms by CWBSN at eight stations surrounding the source area. An objective estimation method is used to obtain the parameters N and C which are needed for the empirical Green's function method by Irikura (1986). This method is called "source spectral ratio fitting method" which gives estimate of seismic moment ratio between a large and a small event and their corner frequencies by fitting the observed source spectral ratio with the ratio of source spectra which obeys the model (Miyake et al., 1999). This method has an advantage of removing site effects in evaluating the parameters. The best source model of the Tapu mainshock in 1993 is estimated by comparing the observed waveforms with the synthetic ones using empirical Green's function method. The size of the asperity is about 2.1 km length along the strike direction by 1.5 km width along the dip direction. The rupture started at the right-bottom of the asperity and extended radially to the left-upper direction.

Assessing the bioaccumulation potential of ionizable organic compounds: Current knowledge and research priorities

EPA Science Inventory

The objective of the present study is to review current knowledge regarding the bioaccumulation potential of IOCs, with a focus on the availability of empirical data for fish. Aspects of the bioaccumulation potential of IOCs in fish that can be characterized relatively well inclu...

Empirical dual energy calibration (EDEC) for cone-beam computed tomography.

PubMed

Stenner, Philip; Berkus, Timo; Kachelriess, Marc

2007-09-01

Material-selective imaging using dual energy CT (DECT) relies heavily on well-calibrated material decomposition functions. These require the precise knowledge of the detected x-ray spectra, and even if they are exactly known the reliability of DECT will suffer from scattered radiation. We propose an empirical method to determine the proper decomposition function. In contrast to other decomposition algorithms our empirical dual energy calibration (EDEC) technique requires neither knowledge of the spectra nor of the attenuation coefficients. The desired material-selective raw data p1 and p2 are obtained as functions of the measured attenuation data q1 and q2 (one DECT scan = two raw data sets) by passing them through a polynomial function. The polynomial's coefficients are determined using a general least squares fit based on thresholded images of a calibration phantom. The calibration phantom's dimension should be of the same order of magnitude as the test object, but other than that no assumptions on its exact size or positioning are made. Once the decomposition coefficients are determined DECT raw data can be decomposed by simply passing them through the polynomial. To demonstrate EDEC simulations of an oval CTDI phantom, a lung phantom, a thorax phantom and a mouse phantom were carried out. The method was further verified by measuring a physical mouse phantom, a half-and-half-cylinder phantom and a Yin-Yang phantom with a dedicated in vivo dual source micro-CT scanner. The raw data were decomposed into their components, reconstructed, and the pixel values obtained were compared to the theoretical values. The determination of the calibration coefficients with EDEC is very robust and depends only slightly on the type of calibration phantom used. The images of the test phantoms (simulations and measurements) show a nearly perfect agreement with the theoretical micro values and density values. Since EDEC is an empirical technique it inherently compensates for scatter components. The empirical dual energy calibration technique is a pragmatic, simple, and reliable calibration approach that produces highly quantitative DECT images.

Optimizing empiric therapy for Gram-negative bloodstream infections in children.

PubMed

Chao, Y; Reuter, C; Kociolek, L K; Patel, R; Zheng, X; Patel, S J

2018-06-01

Antimicrobial stewardship can be challenging in children with bloodstream infections (BSIs) caused by Gram-negative bacilli (GNB). This retrospective cohort study explored how data elements in the electronic health record could potentially optimize empiric antibiotic therapy for BSIs caused by GNB, via the construction of customized antibiograms for categorical GNB infections and identification of opportunities to minimize organism-drug mismatch and decrease time to effective therapy. Our results suggest potential strategies that could be implemented at key decision points in prescribing at initiation, modification, and targeting of therapy. Copyright © 2017 The Healthcare Infection Society. Published by Elsevier Ltd. All rights reserved.

Carl gustav jung, quantum physics and the spiritual mind: a mystical vision of the twenty-first century.

PubMed

Valadas Ponte, Diogo; Schäfer, Lothar

2013-12-01

We describe similarities in the ontology of quantum physics and of Carl Gustav Jung's psychology. In spite of the fact that physics and psychology are usually considered as unrelated, in the last century, both of these disciplines have led at the same time to revolutionary changes in the Western understanding of the cosmic order, discovering a non-empirical realm of the universe that doesn't consist of material things but of forms. These forms are real, even though they are invisible, because they have the potential to appear in the empirical world and act in it. We present arguments that force us to believe, that the empirical world is an emanation out of a cosmic realm of potentiality, whose forms can appear as physical structures in the external world and as archetypal concepts in our mind. Accordingly, the evolution of life now appears no longer as a process of the adaptation of species to their environment, but as the adaptation of minds to increasingly complex forms that exist in the cosmic potentiality. The cosmic connection means that the human mind is a mystical mind.

Carl Gustav Jung, Quantum Physics and the Spiritual Mind: A Mystical Vision of the Twenty-First Century

PubMed Central

Valadas Ponte, Diogo; Schäfer, Lothar

2013-01-01

We describe similarities in the ontology of quantum physics and of Carl Gustav Jung’s psychology. In spite of the fact that physics and psychology are usually considered as unrelated, in the last century, both of these disciplines have led at the same time to revolutionary changes in the Western understanding of the cosmic order, discovering a non-empirical realm of the universe that doesn’t consist of material things but of forms. These forms are real, even though they are invisible, because they have the potential to appear in the empirical world and act in it. We present arguments that force us to believe, that the empirical world is an emanation out of a cosmic realm of potentiality, whose forms can appear as physical structures in the external world and as archetypal concepts in our mind. Accordingly, the evolution of life now appears no longer as a process of the adaptation of species to their environment, but as the adaptation of minds to increasingly complex forms that exist in the cosmic potentiality. The cosmic connection means that the human mind is a mystical mind. PMID:25379259

A study of transonic aerodynamic analysis methods for use with a hypersonic aircraft synthesis code

NASA Technical Reports Server (NTRS)

Sandlin, Doral R.; Davis, Paul Christopher

1992-01-01

A means of performing routine transonic lift, drag, and moment analyses on hypersonic all-body and wing-body configurations were studied. The analysis method is to be used in conjunction with the Hypersonic Vehicle Optimization Code (HAVOC). A review of existing techniques is presented, after which three methods, chosen to represent a spectrum of capabilities, are tested and the results are compared with experimental data. The three methods consist of a wave drag code, a full potential code, and a Navier-Stokes code. The wave drag code, representing the empirical approach, has very fast CPU times, but very limited and sporadic results. The full potential code provides results which compare favorably to the wind tunnel data, but with a dramatic increase in computational time. Even more extreme is the Navier-Stokes code, which provides the most favorable and complete results, but with a very large turnaround time. The full potential code, TRANAIR, is used for additional analyses, because of the superior results it can provide over empirical and semi-empirical methods, and because of its automated grid generation. TRANAIR analyses include an all body hypersonic cruise configuration and an oblique flying wing supersonic transport.

Maternal Elaborative Reminiscing Mediates the Effect of Child Maltreatment on Behavioral and Physiological Functioning

PubMed Central

Valentino, Kristin; Hibel, Leah C; Cummings, E. Mark; Nuttall, Amy K.; Comas, Michelle; McDonnell, Christina G.

2016-01-01

Theoretical and empirical evidence suggest that the way in which parents discuss everyday emotional experiences with their young children (i.e., elaborative reminiscing) has significant implications for child cognitive and socio-emotional functioning, and that maltreating parents have a particularly difficult time in engaging in this type of dialogue. This dyadic interactional exchange, therefore, has the potential to be an important process variable linking child maltreatment to developmental outcomes at multiple levels of analysis. The current investigation evaluated the role of maternal elaborative reminiscing in associations between maltreatment and child cognitive, emotional, and physiological functioning. Participants included 43 maltreated and 49 nonmaltreated children (aged 3–6) and their mothers. Dyads participated in a joint reminiscing task about four past emotional events, and children participated in assessments of receptive language and emotion knowledge. Child salivary cortisol was also collected from children three times a day (waking, midday, and bedtime) on two consecutive days to assess daily levels and diurnal decline. Results indicated that maltreating mothers engaged in significantly less elaborative reminiscing than nonmaltreating mothers. Maternal elaborative reminiscing mediated associations between child maltreatment and child receptive language and child emotion knowledge. Additionally, there was support for an indirect pathway between child maltreatment and child cortisol diurnal decline through maternal elaborative reminiscing. Directions for future research are discussed and potential clinical implications are addressed. PMID:26535941

Inferring about individual drug and schizotypy effects on cognitive functioning in polydrug using mephedrone users before and after clubbing.

PubMed

Herzig, Daniela A; Brooks, Rowan; Mohr, Christine

2013-03-01

Mephedrone has been recently made illegal in Europe, but little empirical evidence is available on its impact on human cognitive functions. We investigated acute and chronic effects of mephedrone consumption on drug-sensitive cognitive measures, while also accounting for the influence of associated additional drug use and personality features. Twenty-six volunteers from the general population performed tasks measuring verbal learning, verbal fluency and cognitive flexibility before and after a potential drug-taking situation (pre-clubbing and post-clubbing at dance clubs, respectively). Participants also provided information on chronic and recent drug use, schizotypal (Oxford-Liverpool Inventory of Feelings and Experiences) and depressive symptoms (Beck Depression Inventory), sleep pattern and premorbid IQ. We found that (i) mephedrone users performed worse than non-users pre-clubbing and deteriorated from the pre-clubbing to the post-clubbing assessment; (ii) pre-clubbing cannabis and amphetamine (not mephedrone) use predicted relative cognitive attenuations; (iii) post-clubbing, depression scores predicted relative cognitive attenuations; and (iv) schizotypy was largely unrelated to cognitive functioning, apart from a negative relationship between cognitive disorganisation and verbal fluency. Results suggest that polydrug use and depressive symptoms in the general population negatively affect cognition. For schizotypy, only elevated cognitive disorganisation showed potential links to a pathological cognitive profile previously reported along the psychosis dimension. Copyright © 2013 John Wiley & Sons, Ltd.

Experimental FT-IR, Laser-Raman and DFT spectroscopic analysis of a potential chemotherapeutic agent 6-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile.

PubMed

Sert, Yusuf; Al-Turkistani, Abdulghafoor A; Al-Deeb, Omar A; El-Emam, Ali A; Ucun, Fatih; Çırak, Çağrı

2014-01-01

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized potential chemotherapeutic agent namely, 6-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile have been investigated. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09 W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with the results in the literature. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and depicted. Copyright © 2013 Elsevier B.V. All rights reserved.

Asthma and gastroesophageal reflux disease: a multidisciplinary point of view.

PubMed

Solidoro, Paolo; Patrucco, Filippo; Fagoonee, Sharmila; Pellicano, Rinaldo

2017-08-01

Asthma and gastroesophageal reflux (GORD) are widespread and potentially coexisting diseases. Incidence and prevalence of concomitant asthma and GORD are highly variable among studies. This is mainly due to the heterogeneity of study designs. To explain a potential link, some pathophysiological anomaly has been proposed such as the altered pressure gradient between thorax and abdomen, the parasympathetic reflex, the heightened bronchial reactivity and chemical effects of microaspired gastric juice. An accurate diagnosis of asthma and GORD is pivotal in order to lead effective treatment and to reach a significant positive outcome, in terms of quality of life and respiratory function amelioration. Gastroenterological evaluation of GORD includes the empiric proton pump-inhibitors (PPIs) trial, the esophageal pH monitoring and endoscopic evaluation. Besides spirometric investigations, pulmonologist have more specific examens such as bronchoalveolar lavage and exhaled breath condensate. Actually, international recommendations regarding the management of asthma suggest the assessment of potential comorbidities, including the presence of GORD, mostly in children, only in patients with normal pulmonary functional tests with frequent respiratory symptoms, and in case of uncontrolled asthma. Symptomatic gastro-esophageal reflux patients should be treated, but those with uncontrolled asthma should not be treated with anti-reflux drugs unless they are symptomatic for reflux. This review explores the state of the art about the pathogenesis and the management of the relationship between asthma and GORD.

Phloem as Capacitor: Radial Transfer of Water into Xylem of Tree Stems Occurs via Symplastic Transport in Ray Parenchyma[OPEN

PubMed Central

Renard, Justine; Tjoelker, Mark G.; Salih, Anya

2015-01-01

The transfer of water from phloem into xylem is thought to mitigate increasing hydraulic tension in the vascular system of trees during the diel cycle of transpiration. Although a putative plant function, to date there is no direct evidence of such water transfer or the contributing pathways. Here, we trace the radial flow of water from the phloem into the xylem and investigate its diel variation. Introducing a fluorescent dye (0.1% [w/w] fluorescein) into the phloem water of the tree species Eucalyptus saligna allowed localization of the dye in phloem and xylem tissues using confocal laser scanning microscopy. Our results show that the majority of water transferred between the two tissues is facilitated via the symplast of horizontal ray parenchyma cells. The method also permitted assessment of the radial transfer of water during the diel cycle, where changes in water potential gradients between phloem and xylem determine the extent and direction of radial transfer. When injected during the morning, when xylem water potential rapidly declined, fluorescein was translocated, on average, farther into mature xylem (447 ± 188 µm) compared with nighttime, when xylem water potential was close to zero (155 ± 42 µm). These findings provide empirical evidence to support theoretical predictions of the role of phloem-xylem water transfer in the hydraulic functioning of plants. This method enables investigation of the role of phloem tissue as a dynamic capacitor for water storage and transfer and its contribution toward the maintenance of the functional integrity of xylem in trees. PMID:25588734

The defect chemistry of UO2 ± x from atomistic simulations

NASA Astrophysics Data System (ADS)

Cooper, M. W. D.; Murphy, S. T.; Andersson, D. A.

2018-06-01

Control of the defect chemistry in UO2 ± x is important for manipulating nuclear fuel properties and fuel performance. For example, the uranium vacancy concentration is critical for fission gas release and sintering, while all oxygen and uranium defects are known to strongly influence thermal conductivity. Here the point defect concentrations in thermal equilibrium are predicted using defect energies from density functional theory (DFT) and vibrational entropies calculated using empirical potentials. Electrons and holes have been treated in a similar fashion to other charged defects allowing for structural relaxation around the localized electronic defects. Predictions are made for the defect concentrations and non-stoichiometry of UO2 ± x as a function of oxygen partial pressure and temperature. If vibrational entropy is omitted, oxygen interstitials are predicted to be the dominant mechanism of excess oxygen accommodation over only a small temperature range (1265 K-1350 K), in contrast to experimental observation. Conversely, if vibrational entropy is included oxygen interstitials dominate from 1165 K to 1680 K (Busker potential) or from 1275 K to 1630 K (CRG potential). Below these temperature ranges, excess oxygen is predicted to be accommodated by uranium vacancies, while above them the system is hypo-stoichiometric with oxygen deficiency accommodated by oxygen vacancies. Our results are discussed in the context of oxygen clustering, formation of U4O9, and issues for fuel behavior. In particular, the variation of the uranium vacancy concentrations as a function of temperature and oxygen partial pressure will underpin future studies into fission gas diffusivity and broaden the understanding of UO2 ± x sintering.

Suitability of Synthetic Driving Profiles from Traffic Micro-Simulation for Real-World Energy Analysis: Preprint

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

Hou, Yunfei; Wood, Eric; Burton, Evan

A shift towards increased levels of driving automation is generally expected to result in improved safety and traffic congestion outcomes. However, little empirical data exists to estimate the impact that automated driving could have on energy consumption and greenhouse gas emissions. In the absence of empirical data on differences between drive cycles from present day vehicles (primarily operated by humans) and future vehicles (partially or fully operated by computers) one approach is to model both situations over identical traffic conditions. Such an exercise requires traffic micro-simulation to not only accurately model vehicle operation under high levels of automation, but alsomore » (and potentially more challenging) vehicle operation under present day human drivers. This work seeks to quantify the ability of a commercial traffic micro-simulation program to accurately model real-world drive cycles in vehicles operated primarily by humans in terms of driving speed, acceleration, and simulated fuel economy. Synthetic profiles from models of freeway and arterial facilities near Atlanta, Georgia, are compared to empirical data collected from real-world drivers on the same facilities. Empirical and synthetic drive cycles are then simulated in a powertrain efficiency model to enable comparison on the basis of fuel economy. Synthetic profiles from traffic micro-simulation were found to exhibit low levels of transient behavior relative to the empirical data. Even with these differences, the synthetic and empirical data in this study agree well in terms of driving speed and simulated fuel economy. The differences in transient behavior between simulated and empirical data suggest that larger stochastic contributions in traffic micro-simulation (relative to those present in the traffic micro-simulation tool used in this study) are required to fully capture the arbitrary elements of human driving. Interestingly, the lack of stochastic contributions from models of human drivers in this study did not result in a significant discrepancy between fuel economy simulations based on synthetic and empirical data; a finding with implications on the potential energy efficiency gains of automated vehicle technology.« less

Is the Critical Shields Stress for Incipient Sediment Motion Dependent on Bed Slope in Natural Channels? No.

NASA Astrophysics Data System (ADS)

Phillips, C. B.; Jerolmack, D. J.

2017-12-01

Understanding when coarse sediment begins to move in a river is essential for linking rivers to the evolution of mountainous landscapes. Unfortunately, the threshold of surface particle motion is notoriously difficult to measure in the field. However, recent studies have shown that the threshold of surface motion is empirically correlated with channel slope, a property that is easy to measure and readily available from the literature. These studies have thoroughly examined the mechanistic underpinnings behind the observed correlation and produced suitably complex models. These models are difficult to implement for natural rivers using widely available data, and thus others have treated the empirical regression between slope and the threshold of motion as a predictive model. We note that none of the authors of the original studies exploring this correlation suggested their empirical regressions be used in a predictive fashion, nevertheless these regressions between slope and the threshold of motion have found their way into numerous recent studies engendering potentially spurious conclusions. We demonstrate that there are two significant problems with using these empirical equations for prediction: (1) the empirical regressions are based on a limited sampling of the phase space of bed-load rivers and (2) the empirical measurements of bankfull and critical shear stresses are paired. The upshot of these problems limits the empirical relations predictive capacity to field sites drawn from the same region of the bed-load river phase space and that the paired nature of the data introduces a spurious correlation when considering the ratio of bankfull to critical shear stress. Using a large compilation of bed-load river hydraulic geometry data, we demonstrate that the variation within independently measured values of the threshold of motion changes systematically with bankfull shields stress and not channel slope. Additionally, we highlight using several recent datasets the potential pitfalls that one can encounter when using simplistic empirical regressions to predict the threshold of motion showing that while these concerns could be construed as subtle the resulting implications can be substantial.

[EMD Time-Frequency Analysis of Raman Spectrum and NIR].

PubMed

Zhao, Xiao-yu; Fang, Yi-ming; Tan, Feng; Tong, Liang; Zhai, Zhe

2016-02-01

This paper analyzes the Raman spectrum and Near Infrared Spectrum (NIR) with time-frequency method. The empirical mode decomposition spectrum becomes intrinsic mode functions, which the proportion calculation reveals the Raman spectral energy is uniform distributed in each component, while the NIR's low order intrinsic mode functions only undertakes fewer primary spectroscopic effective information. Both the real spectrum and numerical experiments show that the empirical mode decomposition (EMD) regard Raman spectrum as the amplitude-modulated signal, which possessed with high frequency adsorption property; and EMD regards NIR as the frequency-modulated signal, which could be preferably realized high frequency narrow-band demodulation during first-order intrinsic mode functions. The first-order intrinsic mode functions Hilbert transform reveals that during the period of empirical mode decomposes Raman spectrum, modal aliasing happened. Through further analysis of corn leaf's NIR in time-frequency domain, after EMD, the first and second orders components of low energy are cut off, and reconstruct spectral signal by using the remaining intrinsic mode functions, the root-mean-square error is 1.001 1, and the correlation coefficient is 0.981 3, both of these two indexes indicated higher accuracy in re-construction; the decomposition trend term indicates the absorbency is ascending along with the decreasing to wave length in the near-infrared light wave band; and the Hilbert transform of characteristic modal component displays, 657 cm⁻¹ is the specific frequency by the corn leaf stress spectrum, which could be regarded as characteristic frequency for identification.

Benchmarking DFT and semi-empirical methods for a reliable and cost-efficient computational screening of benzofulvene derivatives as donor materials for small-molecule organic solar cells.

PubMed

Tortorella, Sara; Talamo, Maurizio Mastropasqua; Cardone, Antonio; Pastore, Mariachiara; De Angelis, Filippo

2016-02-24

A systematic computational investigation on the optical properties of a group of novel benzofulvene derivatives (Martinelli 2014 Org. Lett. 16 3424-7), proposed as possible donor materials in small molecule organic photovoltaic (smOPV) devices, is presented. A benchmark evaluation against experimental results on the accuracy of different exchange and correlation functionals and semi-empirical methods in predicting both reliable ground state equilibrium geometries and electronic absorption spectra is carried out. The benchmark of the geometry optimization level indicated that the best agreement with x-ray data is achieved by using the B3LYP functional. Concerning the optical gap prediction, we found that, among the employed functionals, MPW1K provides the most accurate excitation energies over the entire set of benzofulvenes. Similarly reliable results were also obtained for range-separated hybrid functionals (CAM-B3LYP and wB97XD) and for global hybrid methods incorporating a large amount of non-local exchange (M06-2X and M06-HF). Density functional theory (DFT) hybrids with a moderate (about 20-30%) extent of Hartree-Fock exchange (HFexc) (PBE0, B3LYP and M06) were also found to deliver HOMO-LUMO energy gaps which compare well with the experimental absorption maxima, thus representing a valuable alternative for a prompt and predictive estimation of the optical gap. The possibility of using completely semi-empirical approaches (AM1/ZINDO) is also discussed.

Linking biodiversity to ecosystem function: Implications for conservation ecology

USGS Publications Warehouse

Schwartz, M.W.; Brigham, C.A.; Hoeksema, J.D.; Lyons, K.G.; Mills, M.H.; van Mantgem, P.

2000-01-01

We evaluate the empirical and theoretical support for the hypothesis that a large proportion of native species richness is required to maximize ecosystem stability and sustain function. This assessment is important for conservation strategies because sustenance of ecosystem functions has been used as an argument for the conservation of species. If ecosystem functions are sustained at relatively low species richness, then arguing for the conservation of ecosystem function, no matter how important in its own right, does not strongly argue for the conservation of species. Additionally, for this to be a strong conservation argument the link between species diversity and ecosystem functions of value to the human community must be clear. We review the empirical literature to quantify the support for two hypotheses: (1) species richness is positively correlated with ecosystem function, and (2) ecosystem functions do not saturate at low species richness relative to the observed or experimental diversity. Few empirical studies demonstrate improved function at high levels of species richness. Second, we analyze recent theoretical models in order to estimate the level of species richness required to maintain ecosystem function. Again we find that, within a single trophic level, most mathematical models predict saturation of ecosystem function at a low proportion of local species richness. We also analyze a theoretical model linking species number to ecosystem stability. This model predicts that species richness beyond the first few species does not typically increase ecosystem stability. One reason that high species richness may not contribute significantly to function or stability is that most communities are characterized by strong dominance such that a few species provide the vast majority of the community biomass. Rapid turnover of species may rescue the concept that diversity leads to maximum function and stability. The role of turnover in ecosystem function and stability has not been investigated. Despite the recent rush to embrace the linkage between biodiversity and ecosystem function, we find little support for the hypothesis that there is a strong dependence of ecosystem function on the full complement of diversity within sites. Given this observation, the conservation community should take a cautious view of endorsing this linkage as a model to promote conservation goals.

Excitation and characterization of image potential state electrons on quasi-free-standing graphene

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

Lin, Yi; Li, Yunzhe; Sadowski, Jerzy T.

We investigate the band structure of image potential states in quasi-free-standing graphene (QFG) monolayer islands using angle-resolved two-photon-photoemission spectroscopy. Direct probing by low-energy electron diffraction shows that QFG is formed following oxygen intercalation into the graphene-Ir(111) interface. Despite the apparent decoupling of the monolayer graphene from the Ir substrate, we find that the binding energy of the n = 1 image potential state on these QFG islands increases by 0.17 eV, as compared to the original Gr/Ir(111) interface. We use calculations based on density-functional theory to construct an empirical, one-dimensional potential that quantitatively reproduces the image potential state binding energymore » and links the changes in the interface structure to the shift in energy. Specifically, two factors contribute comparably to this energy shift: a deeper potential well arising from the presence of intercalated oxygen adatoms and a wider potential well associated with the increase in the graphene-Ir distance. While image potential states have not been observed previously on QFG by photoemission, our paper now demonstrates that they may be strongly excited in a well-defined QFG system produced by oxygen intercalation. Finally, this opens an opportunity for studying the surface electron dynamics in QFG systems, beyond those found in typical nonintercalated graphene-on-substrate systems.« less

Excitation and characterization of image potential state electrons on quasi-free-standing graphene

DOE PAGES

Lin, Yi; Li, Yunzhe; Sadowski, Jerzy T.; ...

2018-04-09

We investigate the band structure of image potential states in quasi-free-standing graphene (QFG) monolayer islands using angle-resolved two-photon-photoemission spectroscopy. Direct probing by low-energy electron diffraction shows that QFG is formed following oxygen intercalation into the graphene-Ir(111) interface. Despite the apparent decoupling of the monolayer graphene from the Ir substrate, we find that the binding energy of the n = 1 image potential state on these QFG islands increases by 0.17 eV, as compared to the original Gr/Ir(111) interface. We use calculations based on density-functional theory to construct an empirical, one-dimensional potential that quantitatively reproduces the image potential state binding energymore » and links the changes in the interface structure to the shift in energy. Specifically, two factors contribute comparably to this energy shift: a deeper potential well arising from the presence of intercalated oxygen adatoms and a wider potential well associated with the increase in the graphene-Ir distance. While image potential states have not been observed previously on QFG by photoemission, our paper now demonstrates that they may be strongly excited in a well-defined QFG system produced by oxygen intercalation. Finally, this opens an opportunity for studying the surface electron dynamics in QFG systems, beyond those found in typical nonintercalated graphene-on-substrate systems.« less

Gossip as an alternative for direct observation in games of indirect reciprocity.

PubMed

Sommerfeld, Ralf D; Krambeck, Hans-Jürgen; Semmann, Dirk; Milinski, Manfred

2007-10-30

Communication about social topics is abundant in human societies, and many functions have been attributed to such gossiping. One of these proposed functions is the management of reputations. Reputation by itself has been shown to have a strong influence on cooperation dynamics in games of indirect reciprocity, and this notion helps to explain the observed high level of cooperation in humans. Here we designed a game to test a widespread assumption that gossip functions as a vector for the transmission of social information. This empirical study (with 14 groups of nine students each) focuses on the composition of gossip, information transfer by gossip, and the behavior based on gossip information. We show that gossip has a strong influence on the resulting behavior even when participants have access to the original information (i.e., direct observation) as well as gossip about the same information. Thus, it is evident that gossip has a strong manipulative potential. Furthermore, gossip about cooperative individuals is more positive than gossip about uncooperative individuals, gossip comments transmit social information successfully, and cooperation levels are higher when people encounter positive compared with negative gossip.

The emotional fundamentals of personality and the higher affective polarities of mind. Comment on "Personality from a cognitive-biological perspective" by Y. Neuman

NASA Astrophysics Data System (ADS)

Panksepp, Jaak; Davis, Ken

2014-12-01

In brain-based personality theory, two things seem certain: i) the evolved functional organization of our subcortical affective mind, and ii) the diverse potentials for developmental programming of our high cognitive minds (i.e., our initially empty - tabula rasa like - neocortical spaces are largely developmentally programed to manifest higher mental abilities). In considering these two global aspects of brain-mind functions, we can be confident that primal subcortical functions (e.g., the capacity for raw emotions/affects, evident in all vertebrate species) evolved. Indeed, ancient creatures such as lamprey eels, with whom we shared ancestry 560 million years ago, still posses most neural systems that are homologous to those that constitute our own primal affective capacities [1]. Considering that primal emotional affects arise from such systems, there appears to be some remarkable continuity in our primal mental origins. The neural foundations of human emotional feelings, long neglected by academic psychology (for lack of empirical accessibility), may contain the rudimentary neuro-affective substrates of personality [2].

An Implementation of Icebergs in CICE

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

Comeau, Darin S.

2012-06-25

There is an estimated global iceberg calving flux of {approx} 2300 Gt yr{sup -1}, about 90% of which occurs in the Antarctic. Icebergs provide an important vehicle for freshwater injection into the polar oceans, an estimated 60-80% of net freshwater flux from land ice to oceans in the Antarctic. Icebergs interact dynamically with surrounding sea ice, potentially affecting marine eco systems. Icebergs lose mass primarily through three mechanisms, described by empirical relations: (1) Basal melting - turbulence due to differences in oceanic and iceberg motion (also function of difference in temperature between ocean and iceberg); (2) Lateral melting - buoyantmore » convection along sidewalls of iceberg (function of ocean temperature); and (3) Erosion due to waves (function of sea state and ocean temperature). We have incorporated an iceberg parameterization into the CICE model where sea ice responds to the icebergs, rather than being a static forcing term. Icebergs produce highly localized anomalies in sea ice concentration, thickness, and strength. Summer sea ice meltback limits these effects. Icebergs shed freshwater as they move, transporting freshwater away from the coast.« less

Temperature dependent structural properties and bending rigidity of pristine and defective hexagonal boron nitride

NASA Astrophysics Data System (ADS)

Thomas, Siby; Ajith, K. M.; Chandra, Sharat; Valsakumar, M. C.

2015-08-01

Structural and thermodynamical properties of monolayer pristine and defective boron nitride sheets (h-BN) have been investigated in a wide temperature range by carrying out atomistic simulations using a tuned Tersoff-type inter-atomic empirical potential. The temperature dependence of lattice parameter, radial distribution function, specific heat at constant volume, linear thermal expansion coefficient and the height correlation function of the thermally excited ripples on pristine as well as defective h-BN sheet have been investigated. Specific heat shows considerable increase beyond the Dulong-Petit limit at high temperatures, which is interpreted as a signature of strong anharmonicity present in h-BN. Analysis of the height fluctuations, < {{h}2}> , shows that the bending rigidity and variance of height fluctuations are strongly temperature dependent and this is explained using the continuum theory of membranes. A detailed study of the height-height correlation function shows deviation from the prediction of harmonic theory of membranes as a consequence of the strong anharmonicity in h-BN. It is also seen that the variance of the height fluctuations increases with defect concentration.

Spherical harmonics based descriptor for neural network potentials: Structure and dynamics of Au147 nanocluster.

PubMed

Jindal, Shweta; Chiriki, Siva; Bulusu, Satya S

2017-05-28

We propose a highly efficient method for fitting the potential energy surface of a nanocluster using a spherical harmonics based descriptor integrated with an artificial neural network. Our method achieves the accuracy of quantum mechanics and speed of empirical potentials. For large sized gold clusters (Au 147 ), the computational time for accurate calculation of energy and forces is about 1.7 s, which is faster by several orders of magnitude compared to density functional theory (DFT). This method is used to perform the global minimum optimizations and molecular dynamics simulations for Au 147 , and it is found that its global minimum is not an icosahedron. The isomer that can be regarded as the global minimum is found to be 4 eV lower in energy than the icosahedron and is confirmed from DFT. The geometry of the obtained global minimum contains 105 atoms on the surface and 42 atoms in the core. A brief study on the fluxionality in Au 147 is performed, and it is concluded that Au 147 has a dynamic surface, thus opening a new window for studying its reaction dynamics.

Spherical harmonics based descriptor for neural network potentials: Structure and dynamics of Au147 nanocluster

NASA Astrophysics Data System (ADS)

Jindal, Shweta; Chiriki, Siva; Bulusu, Satya S.

2017-05-01

We propose a highly efficient method for fitting the potential energy surface of a nanocluster using a spherical harmonics based descriptor integrated with an artificial neural network. Our method achieves the accuracy of quantum mechanics and speed of empirical potentials. For large sized gold clusters (Au147), the computational time for accurate calculation of energy and forces is about 1.7 s, which is faster by several orders of magnitude compared to density functional theory (DFT). This method is used to perform the global minimum optimizations and molecular dynamics simulations for Au147, and it is found that its global minimum is not an icosahedron. The isomer that can be regarded as the global minimum is found to be 4 eV lower in energy than the icosahedron and is confirmed from DFT. The geometry of the obtained global minimum contains 105 atoms on the surface and 42 atoms in the core. A brief study on the fluxionality in Au147 is performed, and it is concluded that Au147 has a dynamic surface, thus opening a new window for studying its reaction dynamics.

Design of exchange-correlation functionals through the correlation factor approach

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

Pavlíková Přecechtělová, Jana, E-mail: j.precechtelova@gmail.com, E-mail: Matthias.Ernzerhof@UMontreal.ca; Institut für Chemie, Theoretische Chemie / Quantenchemie, Sekr. C7, Technische Universität Berlin, Straße des 17. Juni 135, 10623 Berlin; Bahmann, Hilke

The correlation factor model is developed in which the spherically averaged exchange-correlation hole of Kohn-Sham theory is factorized into an exchange hole model and a correlation factor. The exchange hole model reproduces the exact exchange energy per particle. The correlation factor is constructed in such a manner that the exchange-correlation energy correctly reduces to exact exchange in the high density and rapidly varying limits. Four different correlation factor models are presented which satisfy varying sets of physical constraints. Three models are free from empirical adjustments to experimental data, while one correlation factor model draws on one empirical parameter. The correlationmore » factor models are derived in detail and the resulting exchange-correlation holes are analyzed. Furthermore, the exchange-correlation energies obtained from the correlation factor models are employed to calculate total energies, atomization energies, and barrier heights. It is shown that accurate, non-empirical functionals can be constructed building on exact exchange. Avenues for further improvements are outlined as well.« less

Structure Shapes Dynamics and Directionality in Diverse Brain Networks: Mathematical Principles and Empirical Confirmation in Three Species

NASA Astrophysics Data System (ADS)

Moon, Joon-Young; Kim, Junhyeok; Ko, Tae-Wook; Kim, Minkyung; Iturria-Medina, Yasser; Choi, Jee-Hyun; Lee, Joseph; Mashour, George A.; Lee, Uncheol

2017-04-01

Identifying how spatially distributed information becomes integrated in the brain is essential to understanding higher cognitive functions. Previous computational and empirical studies suggest a significant influence of brain network structure on brain network function. However, there have been few analytical approaches to explain the role of network structure in shaping regional activities and directionality patterns. In this study, analytical methods are applied to a coupled oscillator model implemented in inhomogeneous networks. We first derive a mathematical principle that explains the emergence of directionality from the underlying brain network structure. We then apply the analytical methods to the anatomical brain networks of human, macaque, and mouse, successfully predicting simulation and empirical electroencephalographic data. The results demonstrate that the global directionality patterns in resting state brain networks can be predicted solely by their unique network structures. This study forms a foundation for a more comprehensive understanding of how neural information is directed and integrated in complex brain networks.

The Contribution of Environmental Assessment to Sustainable Development: Toward a Richer Empirical Understanding

NASA Astrophysics Data System (ADS)

Cashmore, Matthew; Bond, Alan; Cobb, Dick

2007-09-01

It has long been suggested that environmental assessment has the potential to contribute to sustainable development through mechanisms above and beyond informing design and consent decisions, and while theories have been proposed to explain how this might occur, few have been subjected to rigorous empirical validation. This research advances the theoretical debate by building a rich empirical understanding of environmental assessment’s practical outcomes, from which its potential to contribute to sustainable development can be gauged. Three case study environmental assessment processes in England were investigated using a combination of data generated from content analysis, in-depth interviews, and a questionnaire survey. Four categories of outcomes are delineated based on the research data: learning outcomes; governance outcomes; attitudinal and value changes; and developmental outcomes. The data provide a robust critique of mainstream theory, with its focus on design and consent decisions. The article concludes with an examination of the consequences of the context-specific nature of environmental assessment practices in terms of developing theory and focusing future research.

First-Principles Molecular Dynamics Simulations of NaCl in Water: Performance of Advanced Exchange-Correlation Approximations in Density Functional Theory

NASA Astrophysics Data System (ADS)

Yao, Yi; Kanai, Yosuke

Our ability to correctly model the association of oppositely charged ions in water is fundamental in physical chemistry and essential to various technological and biological applications of molecular dynamics (MD) simulations. MD simulations using classical force fields often show strong clustering of NaCl in the aqueous ionic solutions as a consequence of a deep contact pair minimum in the potential of mean force (PMF) curve. First-Principles Molecular Dynamics (FPMD) based on Density functional theory (DFT) with the popular PBE exchange-correlation approximation, on the other hand, show a different result with a shallow contact pair minimum in the PMF. We employed two of most promising exchange-correlation approximations, ωB97xv by Mardiorossian and Head-Gordon and SCAN by Sun, Ruzsinszky and Perdew, to examine the PMF using FPMD simulations. ωB97xv is highly empirically and optimized in the space of range-separated hybrid functional with a dispersion correction while SCAN is the most recent meta-GGA functional that is constructed by satisfying various known conditions in well-defined physical limits. We will discuss our findings for PMF, charge transfer, water dipoles, etc.

Energy design for protein-protein interactions

PubMed Central

Ravikant, D. V. S.; Elber, Ron

2011-01-01

Proteins bind to other proteins efficiently and specifically to carry on many cell functions such as signaling, activation, transport, enzymatic reactions, and more. To determine the geometry and strength of binding of a protein pair, an energy function is required. An algorithm to design an optimal energy function, based on empirical data of protein complexes, is proposed and applied. Emphasis is made on negative design in which incorrect geometries are presented to the algorithm that learns to avoid them. For the docking problem the search for plausible geometries can be performed exhaustively. The possible geometries of the complex are generated on a grid with the help of a fast Fourier transform algorithm. A novel formulation of negative design makes it possible to investigate iteratively hundreds of millions of negative examples while monotonically improving the quality of the potential. Experimental structures for 640 protein complexes are used to generate positive and negative examples for learning parameters. The algorithm designed in this work finds the correct binding structure as the lowest energy minimum in 318 cases of the 640 examples. Further benchmarks on independent sets confirm the significant capacity of the scoring function to recognize correct modes of interactions. PMID:21842951

Accurate classical short-range forces for the study of collision cascades in Fe–Ni–Cr

DOE PAGES

Béland, Laurent Karim; Tamm, Artur; Mu, Sai; ...

2017-05-10

The predictive power of a classical molecular dynamics simulation is largely determined by the physical validity of its underlying empirical potential. In the case of high-energy collision cascades, it was recently shown that correctly modeling interactions at short distances is necessary to accurately predict primary damage production. An ab initio based framework is introduced for modifying an existing embedded-atom method FeNiCr potential to handle these short-range interactions. Density functional theory is used to calculate the energetics of two atoms approaching each other, embedded in the alloy, and to calculate the equation of state of the alloy as it is compressed.more » The pairwise terms and the embedding terms of the potential are modi ed in accordance with the ab initio results. Using this reparametrized potential, collision cascades are performed in Ni 50Fe 50, Ni 80Cr 20 and Ni 33Fe 33Cr 33. The simulations reveal that alloying Ni and NiCr to Fe reduces primary damage production, in agreement with some previous calculations. Alloying Ni and NiFe to Cr does not reduce primary damage production, in contradiction with previous calculations.« less

The borderline of 'empire': Japanese maritime quarantine in Busan c.1876-1910.

PubMed

Kim, Jeong-Ran

2013-04-01

This paper seeks to balance the regional and thematic focus of cholera historiography by examining maritime quarantine in Busan, as it was devised and implemented by Japanese officials and doctors during the pre-colonial period. It also places the relationship between Korea and Japan in the context of relations with China, Russia and Britain. This paper shows that quarantine measures in Busan and other Korean ports reflected the rise of Japanese imperial power and the increasing desire on the part of the Japanese to establish an effective borderline for their regional empire. From 1879 Japan began to impose maritime quarantine in Busan, where Japanese influence was very strong even before the colonial period, though at that time Japan was unable to perform quarantine in its own ports independently due to the objections of Western powers, particularly Britain. Victories in the Sino-Japanese and Russo-Japanese wars established Japan as a regional power on equal terms with the West, and as the dominant power in Korea and Eastern Asia. With the acquisition of the right to impose quarantine in its homeland, Japan strengthened and extended the range of quarantine from Japan to Korea, China and Russia. Now quarantine screened Japan from potentially harmful agents – pathogenic and political – and its functions diversified further as modernisation and imperial expansion gathered pace. The reliance which Japan placed upon quarantine in maintaining its empire explains why it was increasingly out of step with other powers regarding international sanitary precautions. The Japanese maritime quarantine in Busan during this period therefore shows many aspects of Japan’s ‘national empire’.

[Psychoanalysis and psychoanalytic oriented psychotherapy: differences and similarities].

PubMed

Rössler-Schülein, Hemma; Löffler-Stastka, Henriette

2013-01-01

Psychoanalysis as well as Psychoanalytic Psychotherapy derived from Psychoanalysis are efficient methods offered by the Austrian health care system in the treatment for anxiety, depression, personality disorders, neurotic and somatoform disorders. In both methods similar basic treatment techniques are applied. Therefore differentiation between both treatment options often is made pragmatically by the frequency of sessions or the use of the couch and seems to be vague in the light of empirical studies. This overview focuses a potential differentiation-the objective and subjective dimensions of the indication process. Concerning the latter it is to investigate, if reflective functioning and ego-integration can be enhanced in the patient during the interaction process between patient and psychoanalyst. Empirical data underline the necessity to investigate to which extent externalizing defence processes are used and to integrate such factors into the decision and indication process. Differing treatment aims display another possibility to differentiate psychoanalysis and psychoanalytic psychotherapy. Psychoanalytic psychotherapy aims for example more at circumscribed problem-foci, the capability for self-reflexion is one of the most prominent treatment effects in psychoanalysis that results in on-going symptom reduction and resilience. The most prominent differentiation lies in the utilization of technical neutrality. Within Psychoanalytic Psychotherapy neutrality has sometimes to be suspended in order to stop severe acting out. Empirical evidence is given concerning the differentiation between psychoanalysis and psychoanalytic psychotherapy, that treatment efficacy is not correlated with the duration of the treatment, but with the frequency of sessions. Results give support to the assumption that the dosage of specific and appropriate psychoanalytic techniques facilitates sustained therapeutic change.

Wavelet analysis for wind fields estimation.

PubMed

Leite, Gladeston C; Ushizima, Daniela M; Medeiros, Fátima N S; de Lima, Gilson G

2010-01-01

Wind field analysis from synthetic aperture radar images allows the estimation of wind direction and speed based on image descriptors. In this paper, we propose a framework to automate wind direction retrieval based on wavelet decomposition associated with spectral processing. We extend existing undecimated wavelet transform approaches, by including à trous with B(3) spline scaling function, in addition to other wavelet bases as Gabor and Mexican-hat. The purpose is to extract more reliable directional information, when wind speed values range from 5 to 10 ms(-1). Using C-band empirical models, associated with the estimated directional information, we calculate local wind speed values and compare our results with QuikSCAT scatterometer data. The proposed approach has potential application in the evaluation of oil spills and wind farms.

Pathological Narcissism and Interpersonal Behavior in Daily Life

PubMed Central

Roche, Michael J.; Pincus, Aaron L.; Conroy, David E.; Hyde, Amanda L.; Ram, Nilam

2014-01-01

The Cognitive-Affective Processing System (CAPS) has been proposed as a useful meta-framework for integrating contextual differences in situations with individual differences in personality pathology. In this article, we evaluated the potential of combining the CAPS meta-framework and contemporary interpersonal theory to investigate how individual differences in pathological narcissism influenced interpersonal functioning in daily life. University students (N = 184) completed event-contingent reports about interpersonal interactions across a 7-day diary study. Using multilevel regression models, we found that combinations of narcissistic expression (grandiosity, vulnerability) were associated with different interpersonal behavior patterns reflective of interpersonal dysfunction. These results are among the first to empirically demonstrate the usefulness of the CAPS model to conceptualize personality pathology through the patterning of if-then interpersonal processes. PMID:23205698

Does genomic selection have a future in plant breeding?

PubMed

Jonas, Elisabeth; de Koning, Dirk-Jan

2013-09-01

Plant breeding largely depends on phenotypic selection in plots and only for some, often disease-resistance-related traits, uses genetic markers. The more recently developed concept of genomic selection, using a black box approach with no need of prior knowledge about the effect or function of individual markers, has also been proposed as a great opportunity for plant breeding. Several empirical and theoretical studies have focused on the possibility to implement this as a novel molecular method across various species. Although we do not question the potential of genomic selection in general, in this Opinion, we emphasize that genomic selection approaches from dairy cattle breeding cannot be easily applied to complex plant breeding. Copyright © 2013 Elsevier Ltd. All rights reserved.

Beauty and the brain: culture, history and individual differences in aesthetic appreciation.

PubMed

Jacobsen, Thomas

2010-02-01

Human aesthetic processing entails the sensation-based evaluation of an entity with respect to concepts like beauty, harmony or well-formedness. Aesthetic appreciation has many determinants ranging from evolutionary, anatomical or physiological constraints to influences of culture, history and individual differences. There are a vast number of dynamically configured neural networks underlying these multifaceted processes of aesthetic appreciation. In the current challenge of successfully bridging art and science, aesthetics and neuroanatomy, the neuro-cognitive psychology of aesthetics can approach this complex topic using a framework that postulates several perspectives, which are not mutually exclusive. In this empirical approach, objective physiological data from event-related brain potentials and functional magnetic resonance imaging are combined with subjective, individual self-reports.