Structural properties and glass transition in Aln clusters

NASA Astrophysics Data System (ADS)

Sun, D. Y.; Gong, X. G.

1998-02-01

We have studied the structural and dynamical properties of several Aln clusters by the molecular-dynamics method combined with simulated annealing. The well-fitted glue potential is used to describe the interatomic interaction. The obtained atomic structures for n=13, 55, and 147 are in agreement with results from ab initio calculations. Our results have demonstrated that the disordered cluster Al43 can be considered as a glass cluster. The obtained thermal properties of glass cluster Al43 are clearly different from the results for high-symmetry clusters, its melting behavior has properties similar to those of a glass solid. The present studies also show that the surface melting behavior does not exist in the studied Aln clusters.

Physicochemical properties and ion-solvent interactions in aqueous sodium, ammonium, and lead acetate solution

NASA Astrophysics Data System (ADS)

Deosarkar, S. D.; Mendkudle, M. S.

2014-09-01

Densities (ρ), viscosities (η) and refractive indices ( n D) of aqueous sodium acetate (SA), ammonium acetate (AA), and lead acetate (LA) solutions have been measured for different concentrations of salts at 302.15 K. Apparent molar volumes (φv) for studied solutions were calculated from density data, and fitted to Masson's relation and partial molar volume (φ{v/o}) was determined. Viscosity data were fitted to Jones-Dole equation and viscosity A- and B-coefficients were determined. Refractive index and density data were fitted to Lorentz and Lorenz equation and specific refraction ( R D) were calculated. Behavior of various physicochemical properties indicated presence of strong ion-solvent interactions in present systems and the acetate salts structure maker in water.

In vivo characterization of structural and optical properties of human skin by combined photothermal radiometry and diffuse reflectance spectroscopy

NASA Astrophysics Data System (ADS)

Verdel, Nina; Marin, Ana; Vidovič, Luka; Milanič, Matija; Majaron, Boris

2017-02-01

We have combined two optical techniques to enable simultaneous assessment of structure and composition of human skin in vivo: Pulsed photothermal radiometry (PPTR), which involves measurements of transient dynamics in midinfrared emission from sample surface after exposure to a light pulse, and diffuse reflectance spectroscopy (DRS) in visible part of the spectrum. Namely, while PPTR is highly sensitive to depth distribution of selected absorbers, DRS provides spectral information and thus enables differentiation between various chromophores. The accuracy and robustness of the inverse analysis is thus considerably improved compared to use of either technique on its own. Our analysis approach is simultaneous multi-dimensional fitting of the measured PPTR signals and DRS with predictions from a numerical model of light-tissue interaction (a.k.a. inverse Monte Carlo). By using a three-layer skin model (epidermis, dermis, and subcutis), we obtain a good match between the experimental and modeling data. However, dividing the dermis into two separate layers (i.e., papillary and reticular dermis) helps to bring all assessed parameter values within anatomically and physiologically plausible intervals. Both the quality of the fit and the assessed parameter values depend somewhat on the assumed scattering properties for skin, which vary in literature and likely depend on subject's age and gender, anatomical site, etc. In our preliminary experience, simultaneous fitting of the scattering properties is possible and leads to considerable improvement of the fit. The described approach may thus have a potential for simultaneous determination of absorption and scattering properties of human skin in vivo.

A meta-model analysis of a finite element simulation for defining poroelastic properties of intervertebral discs.

PubMed

Nikkhoo, Mohammad; Hsu, Yu-Chun; Haghpanahi, Mohammad; Parnianpour, Mohamad; Wang, Jaw-Lin

2013-06-01

Finite element analysis is an effective tool to evaluate the material properties of living tissue. For an interactive optimization procedure, the finite element analysis usually needs many simulations to reach a reasonable solution. The meta-model analysis of finite element simulation can be used to reduce the computation of a structure with complex geometry or a material with composite constitutive equations. The intervertebral disc is a complex, heterogeneous, and hydrated porous structure. A poroelastic finite element model can be used to observe the fluid transferring, pressure deviation, and other properties within the disc. Defining reasonable poroelastic material properties of the anulus fibrosus and nucleus pulposus is critical for the quality of the simulation. We developed a material property updating protocol, which is basically a fitting algorithm consisted of finite element simulations and a quadratic response surface regression. This protocol was used to find the material properties, such as the hydraulic permeability, elastic modulus, and Poisson's ratio, of intact and degenerated porcine discs. The results showed that the in vitro disc experimental deformations were well fitted with limited finite element simulations and a quadratic response surface regression. The comparison of material properties of intact and degenerated discs showed that the hydraulic permeability significantly decreased but Poisson's ratio significantly increased for the degenerated discs. This study shows that the developed protocol is efficient and effective in defining material properties of a complex structure such as the intervertebral disc.

Study of intermolecular interactions in binary mixtures of ethanol in methanol

NASA Astrophysics Data System (ADS)

Maharolkar, Aruna P.; Khirade, P. W.; Murugkar, A. G.

2016-05-01

Present paper deals with study of physicochemical properties like viscosity, density and refractive index for the binary mixtures of ethanol and methanol over the entire concentration range were measured at 298.15 K. The experimental data further used to determine the excess properties viz. excess molar volume, excess viscosity, excess molar refraction. The values of excess properties further fitted with Redlich-Kister (R-K Fit) equation to calculate the binary coefficients and standard deviation. The resulting excess parameters are used to indicate the presence of intermolecular interactions and strength of intermolecular interactions between the molecules in the binary mixtures. Excess parameters indicate structure making factor in the mixture predominates in the system.

A comprehensive study of g-factors, elastic, structural and electronic properties of III-V semiconductors using hybrid-density functional theory

NASA Astrophysics Data System (ADS)

Bastos, Carlos M. O.; Sabino, Fernando P.; Sipahi, Guilherme M.; Da Silva, Juarez L. F.

2018-02-01

Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on an equal footing, is due to the unphysical self-interaction problem that mainly affects the band gap and spin-orbit splitting (SOC) in semiconductors and, in particular, III-V systems with similar magnitude of the band gap and SOC. In this work, we report a consistent study of the structural and electronic properties of the III-V semiconductors by using the screening hybrid-density functional theory framework, by fitting the α parameters for 12 different III-V compounds, namely, AlN, AlP, AlAs, AlSb, GaN, GaP, GaAs, GaSb, InN, InP, InAs, and InSb, to minimize the deviation between the theoretical and experimental values of the band gap and SOC. Structural relaxation effects were also included. Except for AlP, whose α = 0.127, we obtained α values that ranged from 0.209 to 0.343, which deviate by less than 0.1 from the universal value of 0.25. Our results for the lattice parameter and elastic constants indicate that the fitting of α does not affect those structural parameters when compared with the HSE06 functional, where α = 0.25. Our analysis of the band structure based on the k ṡ p method shows that the effective masses are in agreement with the experimental values, which can be attributed to the simultaneous fitting of the band gap and SOC. Also, we estimate the values of g-factors, extracted directly from the band structure, which are close to experimental results, which indicate that the obtained band structure produced a realistic set of k ṡ p parameters.

Assessment of corneal properties based on statistical modeling of OCT speckle.

PubMed

Jesus, Danilo A; Iskander, D Robert

2017-01-01

A new approach to assess the properties of the corneal micro-structure in vivo based on the statistical modeling of speckle obtained from Optical Coherence Tomography (OCT) is presented. A number of statistical models were proposed to fit the corneal speckle data obtained from OCT raw image. Short-term changes in corneal properties were studied by inducing corneal swelling whereas age-related changes were observed analyzing data of sixty-five subjects aged between twenty-four and seventy-three years. Generalized Gamma distribution has shown to be the best model, in terms of the Akaike's Information Criterion, to fit the OCT corneal speckle. Its parameters have shown statistically significant differences (Kruskal-Wallis, p < 0.001) for short and age-related corneal changes. In addition, it was observed that age-related changes influence the corneal biomechanical behaviour when corneal swelling is induced. This study shows that Generalized Gamma distribution can be utilized to modeling corneal speckle in OCT in vivo providing complementary quantified information where micro-structure of corneal tissue is of essence.

Exploring psychometric properties of the interdisciplinary education perception scale in health graduate students.

PubMed

Leitch, Judith

2014-01-01

Designed as a measure of perceptions of collaboration, the original psychometric testing of the Interdisciplinary Education Perception Scale (IEPS) indicated a four-factor solution to this measure, although subsequent research has suggested a three-factor solution may have better fit indices. This study aimed to better understand psychometric properties of the IEPS in a new population, health graduate students in the United States, to determine which sub-scale structure may be a better fit. Additionally this research explores the IEPS through a targeted literature review and content analysis in combination with factor analysis to better understand what constructs are able to be assessed by this measure. Results showed that the three-factor model was the best fitting model for the IEPS, suggesting this structure should be used when looking at graduate-level health students. Results also suggested that the IEPS may be able to be as a measure of perceived professional prestige, for which there is currently no existing measure. The dimension of professional prestige should be explored in further research to create a more robust understanding of its role in collaboration between professions.

Stochastic and information-thermodynamic structures of population dynamics in a fluctuating environment

NASA Astrophysics Data System (ADS)

Kobayashi, Tetsuya J.; Sughiyama, Yuki

2017-07-01

Adaptation in a fluctuating environment is a process of fueling environmental information to gain fitness. Living systems have gradually developed strategies for adaptation from random and passive diversification of the phenotype to more proactive decision making, in which environmental information is sensed and exploited more actively and effectively. Understanding the fundamental relation between fitness and information is therefore crucial to clarify the limits and universal properties of adaptation. In this work, we elucidate the underlying stochastic and information-thermodynamic structure in this process, by deriving causal fluctuation relations (FRs) of fitness and information. Combined with a duality between phenotypic and environmental dynamics, the FRs reveal the limit of fitness gain, the relation of time reversibility with the achievability of the limit, and the possibility and condition for gaining excess fitness due to environmental fluctuation. The loss of fitness due to causal constraints and the limited capacity of real organisms is shown to be the difference between time-forward and time-backward path probabilities of phenotypic and environmental dynamics. Furthermore, the FRs generalize the concept of the evolutionary stable state (ESS) for fluctuating environment by giving the probability that the optimal strategy on average can be invaded by a suboptimal one owing to rare environmental fluctuation. These results clarify the information-thermodynamic structures in adaptation and evolution.

Simultaneous Measurement of Thermal Conductivity and Specific Heat in a Single TDTR Experiment

NASA Astrophysics Data System (ADS)

Sun, Fangyuan; Wang, Xinwei; Yang, Ming; Chen, Zhe; Zhang, Hang; Tang, Dawei

2018-01-01

Time-domain thermoreflectance (TDTR) technique is a powerful thermal property measurement method, especially for nano-structures and material interfaces. Thermal properties can be obtained by fitting TDTR experimental data with a proper thermal transport model. In a single TDTR experiment, thermal properties with different sensitivity trends can be extracted simultaneously. However, thermal conductivity and volumetric heat capacity usually have similar trends in sensitivity for most materials; it is difficult to measure them simultaneously. In this work, we present a two-step data fitting method to measure the thermal conductivity and volumetric heat capacity simultaneously from a set of TDTR experimental data at single modulation frequency. This method takes full advantage of the information carried by both amplitude and phase signals; it is a more convenient and effective solution compared with the frequency-domain thermoreflectance method. The relative error is lower than 5 % for most cases. A silicon wafer sample was measured by TDTR method to verify the two-step fitting method.

Item response theory and structural equation modelling for ordinal data: Describing the relationship between KIDSCREEN and Life-H.

PubMed

Titman, Andrew C; Lancaster, Gillian A; Colver, Allan F

2016-10-01

Both item response theory and structural equation models are useful in the analysis of ordered categorical responses from health assessment questionnaires. We highlight the advantages and disadvantages of the item response theory and structural equation modelling approaches to modelling ordinal data, from within a community health setting. Using data from the SPARCLE project focussing on children with cerebral palsy, this paper investigates the relationship between two ordinal rating scales, the KIDSCREEN, which measures quality-of-life, and Life-H, which measures participation. Practical issues relating to fitting models, such as non-positive definite observed or fitted correlation matrices, and approaches to assessing model fit are discussed. item response theory models allow properties such as the conditional independence of particular domains of a measurement instrument to be assessed. When, as with the SPARCLE data, the latent traits are multidimensional, structural equation models generally provide a much more convenient modelling framework. © The Author(s) 2013.

Using Multilevel Factor Analysis with Clustered Data: Investigating the Factor Structure of the Positive Values Scale

ERIC Educational Resources Information Center

Huang, Francis L.; Cornell, Dewey G.

2016-01-01

Advances in multilevel modeling techniques now make it possible to investigate the psychometric properties of instruments using clustered data. Factor models that overlook the clustering effect can lead to underestimated standard errors, incorrect parameter estimates, and model fit indices. In addition, factor structures may differ depending on…

Accurate force field for molybdenum by machine learning large materials data

NASA Astrophysics Data System (ADS)

Chen, Chi; Deng, Zhi; Tran, Richard; Tang, Hanmei; Chu, Iek-Heng; Ong, Shyue Ping

2017-09-01

In this work, we present a highly accurate spectral neighbor analysis potential (SNAP) model for molybdenum (Mo) developed through the rigorous application of machine learning techniques on large materials data sets. Despite Mo's importance as a structural metal, existing force fields for Mo based on the embedded atom and modified embedded atom methods do not provide satisfactory accuracy on many properties. We will show that by fitting to the energies, forces, and stress tensors of a large density functional theory (DFT)-computed dataset on a diverse set of Mo structures, a Mo SNAP model can be developed that achieves close to DFT accuracy in the prediction of a broad range of properties, including elastic constants, melting point, phonon spectra, surface energies, grain boundary energies, etc. We will outline a systematic model development process, which includes a rigorous approach to structural selection based on principal component analysis, as well as a differential evolution algorithm for optimizing the hyperparameters in the model fitting so that both the model error and the property prediction error can be simultaneously lowered. We expect that this newly developed Mo SNAP model will find broad applications in large and long-time scale simulations.

A GDP-driven model for the binary and weighted structure of the International Trade Network

NASA Astrophysics Data System (ADS)

Almog, Assaf; Squartini, Tiziano; Garlaschelli, Diego

2015-01-01

Recent events such as the global financial crisis have renewed the interest in the topic of economic networks. One of the main channels of shock propagation among countries is the International Trade Network (ITN). Two important models for the ITN structure, the classical gravity model of trade (more popular among economists) and the fitness model (more popular among networks scientists), are both limited to the characterization of only one representation of the ITN. The gravity model satisfactorily predicts the volume of trade between connected countries, but cannot reproduce the missing links (i.e. the topology). On the other hand, the fitness model can successfully replicate the topology of the ITN, but cannot predict the volumes. This paper tries to make an important step forward in the unification of those two frameworks, by proposing a new gross domestic product (GDP) driven model which can simultaneously reproduce the binary and the weighted properties of the ITN. Specifically, we adopt a maximum-entropy approach where both the degree and the strength of each node are preserved. We then identify strong nonlinear relationships between the GDP and the parameters of the model. This ultimately results in a weighted generalization of the fitness model of trade, where the GDP plays the role of a ‘macroeconomic fitness’ shaping the binary and the weighted structure of the ITN simultaneously. Our model mathematically explains an important asymmetry in the role of binary and weighted network properties, namely the fact that binary properties can be inferred without the knowledge of weighted ones, while the opposite is not true.

Interpolating moving least-squares methods for fitting potential energy surfaces: using classical trajectories to explore configuration space.

PubMed

Dawes, Richard; Passalacqua, Alessio; Wagner, Albert F; Sewell, Thomas D; Minkoff, Michael; Thompson, Donald L

2009-04-14

We develop two approaches for growing a fitted potential energy surface (PES) by the interpolating moving least-squares (IMLS) technique using classical trajectories. We illustrate both approaches by calculating nitrous acid (HONO) cis-->trans isomerization trajectories under the control of ab initio forces from low-level HF/cc-pVDZ electronic structure calculations. In this illustrative example, as few as 300 ab initio energy/gradient calculations are required to converge the isomerization rate constant at a fixed energy to approximately 10%. Neither approach requires any preliminary electronic structure calculations or initial approximate representation of the PES (beyond information required for trajectory initial conditions). Hessians are not required. Both approaches rely on the fitting error estimation properties of IMLS fits. The first approach, called IMLS-accelerated direct dynamics, propagates individual trajectories directly with no preliminary exploratory trajectories. The PES is grown "on the fly" with the computation of new ab initio data only when a fitting error estimate exceeds a prescribed tight tolerance. The second approach, called dynamics-driven IMLS fitting, uses relatively inexpensive exploratory trajectories to both determine and fit the dynamically accessible configuration space. Once exploratory trajectories no longer find configurations with fitting error estimates higher than the designated accuracy, the IMLS fit is considered to be complete and usable in classical trajectory calculations or other applications.

Assessment of corneal properties based on statistical modeling of OCT speckle

PubMed Central

Jesus, Danilo A.; Iskander, D. Robert

2016-01-01

A new approach to assess the properties of the corneal micro-structure in vivo based on the statistical modeling of speckle obtained from Optical Coherence Tomography (OCT) is presented. A number of statistical models were proposed to fit the corneal speckle data obtained from OCT raw image. Short-term changes in corneal properties were studied by inducing corneal swelling whereas age-related changes were observed analyzing data of sixty-five subjects aged between twenty-four and seventy-three years. Generalized Gamma distribution has shown to be the best model, in terms of the Akaike’s Information Criterion, to fit the OCT corneal speckle. Its parameters have shown statistically significant differences (Kruskal-Wallis, p < 0.001) for short and age-related corneal changes. In addition, it was observed that age-related changes influence the corneal biomechanical behaviour when corneal swelling is induced. This study shows that Generalized Gamma distribution can be utilized to modeling corneal speckle in OCT in vivo providing complementary quantified information where micro-structure of corneal tissue is of essence. PMID:28101409

Factor Structure and Psychometric Properties of the Posttraumatic Stress Disorder (PTSD) Checklist and DSM-5 PTSD Symptom Set in a Long-Term Postearthquake Cohort in Armenia.

PubMed

Demirchyan, Anahit; Goenjian, Armen K; Khachadourian, Vahe

2015-10-01

Psychometric properties of the Armenian-language posttraumatic stress disorder (PTSD) Checklist-Civilian version (PCL-C) and the DSM-5 PTSD symptom set were examined in a long-term cohort of earthquake survivors. In 2012, 725 survivors completed the instruments. Item-/scale-level analysis and confirmatory factor analysis (CFA) were performed for both scales. In addition, exploratory factor analysis (EFA) was conducted for DSM-5 symptoms. Also, the differential internal versus external specificity of PTSD symptom clusters taken from the most supported PTSD structural models was examined. Both scales had Cronbach's alpha greater than .9. CFA of PCL-C structure demonstrated an excellent fit by a four-factor (reexperiencing, avoidance, numbing, and hyperarousal) model known as numbing model; however, a superior fit was achieved by a five-factor model (Elhai et al.). EFA yielded a five-factor structure for DSM-5 symptoms with the aforementioned four domains plus a negative state domain. This model achieved an acceptable fit during CFA, whereas the DSM-5 criteria-based model did not. The Armenian-language PCL-C was recommended as a valid PTSD screening tool. The study findings provided support to the proposed new classification of common mental disorders, where PTSD, depression, and generalized anxiety are grouped together as a subclass of distress disorders. Recommendations were made to further improve the PTSD diagnostic criteria. © The Author(s) 2014.

Psychometric Properties of the Persian Version of Death Depression Scale-Revised in Iranian Patients with Acute Myocardial Infarction.

PubMed

Sharif Nia, Hamid; Pahlevan Sharif, Saeed; Lehto, Rebecca H; Allen, Kelly A; Goudarzian, Amir Hossein; Yaghoobzadeh, Ameneh; Soleimani, Mohammad Ali

2017-07-01

Objective: Limited research has examined the psychometric properties of death depression scales in Persian populations with cardiac disease despite the need for valid assessment tools for evaluating depressive symptoms in patients with life-limiting chronic conditions. The present study aimed at evaluating the reliability and validity of the Persian Version of Death Depression Scale - Revised (DDS-R) in Iranian patients who had recent acute myocardial infarction (AMI). Method: This psychometric study was conducted with a convenience sample of 407 patients with AMI diagnosis who completed the Persian version of the DDS-R. The face, content, and construct validity of the scale were ascertained. Internal consistency, test-retest, and construct reliability (CR) were used to assess reliability of the Persian Version of DDS-R. Results: Based on maximum likelihood exploratory factor analysis and consideration of conceptual meaning, a 4-factor solution was identified, explaining 75.89% of the total variance. Goodness-of-fit indices (GFI), Comparative Fit Index (CFI), Normed Fit Index (NFI), Incremental Fit Index (IFI), and Root Mean Square Error of Approximation (RMSEA) in the final DDS-R structure demonstrated the adequacy of the 4-domain structure. The internal consistency, construct reliability, and Intra-class Correlation Coefficients (ICC) were greater than .70. Conclusion: The DDS-R was found to be a valid and reliable assessment tool for evaluating death depression symptoms in Iranian patients with AMI.

Factor Structure and Psychometric Properties of the Brief Illness Perception Questionnaire in Turkish Cancer Patients

PubMed Central

Karataş, Tuğba; Özen, Şükrü; Kutlutürkan, Sevinç

2017-01-01

Objective: The main aim of this study was to investigate the factor structure and psychometric properties of the Brief Illness Perception Questionnaire (BIPQ) in Turkish cancer patients. Methods: This methodological study involved 135 cancer patients. Statistical methods included confirmatory or exploratory factor analysis and Cronbach alpha coefficients for internal consistency. Results: The values of fit indices are within the acceptable range. The alpha coefficients for emotional illness representations, cognitive illness representations, and total scale are 0.83, 0.80, and 0.85, respectively. Conclusions: The results confirm the two-factor structure of the Turkish BIPQ and demonstrate its reliability and validity. PMID:28217734

European Scientific Notes. Volume 34, Number 7,

DTIC Science & Technology

1980-07-31

fatigue , the effect of patient during the fitting, but which moisture on mechanical properties, could still be bent 900 without delamin- and creep...behavior. In the fatigue ating the composite or debonding the work; different reinforcing fibers composite from the aluminum . Once (including glass-carbon... fatigue work sulting structure has better properties Sturgeon has under way includes the than steel and weighs a good deal less, effect of

A partition function-based weighting scheme in force field parameter development using ab initio calculation results in global configurational space.

PubMed

Wu, Yao; Dai, Xiaodong; Huang, Niu; Zhao, Lifeng

2013-06-05

In force field parameter development using ab initio potential energy surfaces (PES) as target data, an important but often neglected matter is the lack of a weighting scheme with optimal discrimination power to fit the target data. Here, we developed a novel partition function-based weighting scheme, which not only fits the target potential energies exponentially like the general Boltzmann weighting method, but also reduces the effect of fitting errors leading to overfitting. The van der Waals (vdW) parameters of benzene and propane were reparameterized by using the new weighting scheme to fit the high-level ab initio PESs probed by a water molecule in global configurational space. The molecular simulation results indicate that the newly derived parameters are capable of reproducing experimental properties in a broader range of temperatures, which supports the partition function-based weighting scheme. Our simulation results also suggest that structural properties are more sensitive to vdW parameters than partial atomic charge parameters in these systems although the electrostatic interactions are still important in energetic properties. As no prerequisite conditions are required, the partition function-based weighting method may be applied in developing any types of force field parameters. Copyright © 2013 Wiley Periodicals, Inc.

Optoelectronic transport properties in amorphous/crystalline silicon solar cell heterojunctions measured by frequency-domain photocarrier radiometry: multi-parameter measurement reliability and precision studies.

PubMed

Zhang, Y; Melnikov, A; Mandelis, A; Halliop, B; Kherani, N P; Zhu, R

2015-03-01

A theoretical one-dimensional two-layer linear photocarrier radiometry (PCR) model including the presence of effective interface carrier traps was used to evaluate the transport parameters of p-type hydrogenated amorphous silicon (a-Si:H) and n-type crystalline silicon (c-Si) passivated by an intrinsic hydrogenated amorphous silicon (i-layer) nanolayer. Several crystalline Si heterojunction structures were examined to investigate the influence of the i-layer thickness and the doping concentration of the a-Si:H layer. The experimental data of a series of heterojunction structures with intrinsic thin layers were fitted to PCR theory to gain insight into the transport properties of these devices. The quantitative multi-parameter results were studied with regard to measurement reliability (uniqueness) and precision using two independent computational best-fit programs. The considerable influence on the transport properties of the entire structure of two key parameters that can limit the performance of amorphous thin film solar cells, namely, the doping concentration of the a-Si:H layer and the i-layer thickness was demonstrated. It was shown that PCR can be applied to the non-destructive characterization of a-Si:H/c-Si heterojunction solar cells yielding reliable measurements of the key parameters.

Optoelectronic transport properties in amorphous/crystalline silicon solar cell heterojunctions measured by frequency-domain photocarrier radiometry: Multi-parameter measurement reliability and precision studies

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

Zhang, Y.; Institute of Electronic Engineering and Optoelectronic Technology, Nanjing University of Science and Technology, Nanjing, Jiangsu 210094; Melnikov, A.

2015-03-15

A theoretical one-dimensional two-layer linear photocarrier radiometry (PCR) model including the presence of effective interface carrier traps was used to evaluate the transport parameters of p-type hydrogenated amorphous silicon (a-Si:H) and n-type crystalline silicon (c-Si) passivated by an intrinsic hydrogenated amorphous silicon (i-layer) nanolayer. Several crystalline Si heterojunction structures were examined to investigate the influence of the i-layer thickness and the doping concentration of the a-Si:H layer. The experimental data of a series of heterojunction structures with intrinsic thin layers were fitted to PCR theory to gain insight into the transport properties of these devices. The quantitative multi-parameter results weremore » studied with regard to measurement reliability (uniqueness) and precision using two independent computational best-fit programs. The considerable influence on the transport properties of the entire structure of two key parameters that can limit the performance of amorphous thin film solar cells, namely, the doping concentration of the a-Si:H layer and the i-layer thickness was demonstrated. It was shown that PCR can be applied to the non-destructive characterization of a-Si:H/c-Si heterojunction solar cells yielding reliable measurements of the key parameters.« less

Ab Initio Calculation of XAFS Debye-Waller Factors for Crystalline Materials

NASA Astrophysics Data System (ADS)

Dimakis, Nicholas

2007-02-01

A direct an accurate technique for calculating the thermal X-ray absorption fine structure (XAFS) Debye-Waller factors (DWF) for materials of crystalline structure is presented. Using the Density Functional Theory (DFT) under the hybrid X3LYP functional, a library of MnO spin—optimized clusters are built and their phonon spectrum properties are calculated; these properties in the form of normal mode eigenfrequencies and eigenvectors are in turn used for calculation of the single and multiple scattering XAFS DWF. DWF obtained via this technique are temperature dependent expressions and can be used to substantially reduce the number of fitting parameters when experimental spectra are fitted with a hypothetical structure without any ad hoc assumptions. Due to the high computational demand a hybrid approach of mixing the DFT calculated DWF with the correlated Debye model for inner and outer shells respectively is presented. DFT obtained DWFs are compared with corresponding values from experimental XAFS spectra on manganosite. The cluster size effect and the spin parameter on the DFT calculated DWFs are discussed.

Advanced fitness landscape analysis and the performance of memetic algorithms.

PubMed

Merz, Peter

2004-01-01

Memetic algorithms (MAs) have demonstrated very effective in combinatorial optimization. This paper offers explanations as to why this is so by investigating the performance of MAs in terms of efficiency and effectiveness. A special class of MAs is used to discuss efficiency and effectiveness for local search and evolutionary meta-search. It is shown that the efficiency of MAs can be increased drastically with the use of domain knowledge. However, effectiveness highly depends on the structure of the problem. As is well-known, identifying this structure is made easier with the notion of fitness landscapes: the local properties of the fitness landscape strongly influence the effectiveness of the local search while the global properties strongly influence the effectiveness of the evolutionary meta-search. This paper also introduces new techniques for analyzing the fitness landscapes of combinatorial problems; these techniques focus on the investigation of random walks in the fitness landscape starting at locally optimal solutions as well as on the escape from the basins of attractions of current local optima. It is shown for NK-landscapes and landscapes of the unconstrained binary quadratic programming problem (BQP) that a random walk to another local optimum can be used to explain the efficiency of recombination in comparison to mutation. Moreover, the paper shows that other aspects like the size of the basins of attractions of local optima are important for the efficiency of MAs and a local search escape analysis is proposed. These simple analysis techniques have several advantages over previously proposed statistical measures and provide valuable insight into the behaviour of MAs on different kinds of landscapes.

First principles study on structural, lattice dynamical and thermal properties of BaCeO3

NASA Astrophysics Data System (ADS)

Zhang, Qingping; Ding, Jinwen; He, Min

2017-09-01

BaCeO3 exhibits impressive application potentials on solid oxide fuel cell electrolyte, hydrogen separation membrane and photocatalyst, owing to its unique ionic and electronic properties. In this article, the electronic structures, phonon spectra and thermal properties of BaCeO3 in orthorhombic, rhombohedral and cubic phases are investigated based on density functional theory. Comparisons with reported experimental results are also presented. The calculation shows that orthorhombic structure is both energetically and dynamically stable under ground state, which is supported by the experiment. Moreover, charge transfer between cations and anions accompanied with phase transition is observed, which is responsible for the softened phonon modes in rhombohedral and cubic phases. Besides, thermal properties are discussed. Oxygen atoms contribute most to the specific heat. The calculated entropy and specific heat at constant pressure fit well with the experimental ones within the measured temperature range.

Simultaneous parameter optimization of x-ray and neutron reflectivity data using genetic algorithms

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

Singh, Surendra, E-mail: surendra@barc.gov.in; Basu, Saibal

2016-05-23

X-ray and neutron reflectivity are two non destructive techniques which provide a wealth of information on thickness, structure and interracial properties in nanometer length scale. Combination of X-ray and neutron reflectivity is well suited for obtaining physical parameters of nanostructured thin films and superlattices. Neutrons provide a different contrast between the elements than X-rays and are also sensitive to the magnetization depth profile in thin films and superlattices. The real space information is extracted by fitting a model for the structure of the thin film sample in reflectometry experiments. We have applied a Genetic Algorithms technique to extract depth dependentmore » structure and magnetic in thin film and multilayer systems by simultaneously fitting X-ray and neutron reflectivity data.« less

A fitting empirical potential for NiTi alloy and its application

NASA Astrophysics Data System (ADS)

Ren, Guowu; Tang, Tiegang; Sehitoglu, Huseyin

Due to its superelastic behavior, NiTi shape memory alloy receives considerable attentions over a wide range of industrial and commercial applications. Limited to its complex structural transformation and multiple variants, semiempirical potentials for performing large-scale molecular dynamics simulations to investigate the atomistic mechanical process, are very few. In this work, we construct a new interatomic potential for the NiTi alloy by fitting to experimental or ab initio data. The fitting potential correctly predicts the lattice parameter, structural stability, equation of state for cubic B2(austenite) and monoclinic B19'(martensite) phases. In particular the elastic properties(three elastic constants for B2 and thirteen ones for B19') are in satisfactory agreement with the experiments or ab initio calculations. Furthermore, we apply this potential to conduct the molecular dynamics simulations of the mechanical behavior for NiTi alloy and the results capture its reversible transformation.

Energy landscapes for machine learning

NASA Astrophysics Data System (ADS)

Ballard, Andrew J.; Das, Ritankar; Martiniani, Stefano; Mehta, Dhagash; Sagun, Levent; Stevenson, Jacob D.; Wales, David J.

Machine learning techniques are being increasingly used as flexible non-linear fitting and prediction tools in the physical sciences. Fitting functions that exhibit multiple solutions as local minima can be analysed in terms of the corresponding machine learning landscape. Methods to explore and visualise molecular potential energy landscapes can be applied to these machine learning landscapes to gain new insight into the solution space involved in training and the nature of the corresponding predictions. In particular, we can define quantities analogous to molecular structure, thermodynamics, and kinetics, and relate these emergent properties to the structure of the underlying landscape. This Perspective aims to describe these analogies with examples from recent applications, and suggest avenues for new interdisciplinary research.

Electrochemical to Mechanical Energy Conversion

DTIC Science & Technology

2010-02-01

advantage of these properties . Metal alloys fit these requirements as many of them dilate in excess of 100% when alloyed with lithium. Aluminum, in...3. Woo KC, Kamitakahara WA, DiVincenzo DP, et al . Effect of In-Plane Density on the Structural and Elastic Properties of Graphite Intercalation...Further, free volume associated with the powder packing of the electrodes or the sealing process will aid in stress relaxation and creep strain. (a) (b) 35

High Entrepreneurship, Leadership, and Professionalism (HELP): Toward an Integrated, Empirically Based Perspective

PubMed Central

Di Fabio, Annamaria; Bucci, Ornella; Gori, Alessio

2016-01-01

This article evaluates the psychometric properties of a new measure for assessing the constructs of entrepreneurship, leadership, and professionalism, from an integrated point of view, the High Entrepreneurship, Leadership and Professionalism Questionnaire (HELP-Q). Exploratory factor analysis indicated a factor structure with three principal dimensions, and confirmatory factor analysis and goodness of fit indices indicated a good fit of the model to the data. All the dimensions showed good values of internal consistency. The results of the study thus indicate that the HELP-Q is a short and easily administered instrument with good psychometric properties that can promote entrepreneurship, leadership, and professionalism in workers as well as in those who are preparing to enter the turbulent 21st century labor market. PMID:27933015

High Entrepreneurship, Leadership, and Professionalism (HELP): Toward an Integrated, Empirically Based Perspective.

PubMed

Di Fabio, Annamaria; Bucci, Ornella; Gori, Alessio

2016-01-01

This article evaluates the psychometric properties of a new measure for assessing the constructs of entrepreneurship, leadership, and professionalism, from an integrated point of view, the High Entrepreneurship, Leadership and Professionalism Questionnaire (HELP-Q). Exploratory factor analysis indicated a factor structure with three principal dimensions, and confirmatory factor analysis and goodness of fit indices indicated a good fit of the model to the data. All the dimensions showed good values of internal consistency. The results of the study thus indicate that the HELP-Q is a short and easily administered instrument with good psychometric properties that can promote entrepreneurship, leadership, and professionalism in workers as well as in those who are preparing to enter the turbulent 21st century labor market.

Cross-Cultural Adaptation of the Profile Fitness Mapping Neck Questionnaire to Brazilian Portuguese: Internal Consistency, Reliability, and Construct and Structural Validity.

PubMed

Ferreira, Mariana Cândido; Björklund, Martin; Dach, Fabiola; Chaves, Thais Cristina

The purpose of this study was to adapt and evaluate the psychometric properties of the ProFitMap-neck to Brazilian Portuguese. The cross-cultural adaptation consisted of 5 stages, and 180 female patients with chronic neck pain participated in the study. A subsample (n = 30) answered the pretest, and another subsample (n = 100) answered the questionnaire a second time. Internal consistency, test-retest reliability, and construct validity (hypothesis testing and structural validity) were estimated. For construct validity, the scores of the questionnaire were correlated with the Neck Disability Index (NDI), and the Hospital Anxiety and Depression Scale (HADS), the Tampa Scale of Kinesiophobia (TSK), and the 36-item Short-Form Health Survey (SF-36). Internal consistency was determined by adequate Cronbach's α values (α > 0.70). Strong reliability was identified by high intraclass correlation coefficients (ICC > 0.75). Construct validity was identified by moderate and strong correlations of the Br-ProFitMap-neck with total NDI score (-0.56 50%, Kaiser-Meyer-Olkin index > 0.50, eigenvalue > 1, and factor loadings > 0.2. Br-ProFitMap-neck had adequate psychometric properties and can be used in clinical settings, as well as research, in patients with chronic neck pain. Copyright © 2017. Published by Elsevier Inc.

Psychometric properties of the Social Cognitive Theory questionnaire for physical activity in a sample of Iranian adolescent girl students.

PubMed

Ardestani, M S; Niknami, S; Hidarnia, A; Hajizadeh, E

2016-08-18

This research examined the validity and reliability of a researcher-developed questionnaire based on Social Cognitive Theory (SCT) to assess the physical activity behaviour of Iranian adolescent girls (SCT-PAIAGS). Psychometric properties of the SCT-PAIAGS were assessed by determining its face validity, content and construct validity as well as its reliability. In order to evaluate factor structure, cross-sectional research was conducted on 400 high-school girls in Tehran. Content validity index, content validity ratio and impact score for the SCT-PAIAGS varied between 0.97-1, 0.91-1 and 4.6-4.9 respectively. Confirmatory factor analysis approved a six-factor structure comprising self-efficacy, self-regulation, family support, friend support, outcome expectancy and self-efficacy to overcoming impediments. Factor loadings, t-values and fit indices showed that the SCT model was fitted to the data. Cronbach's α-coefficient ranged from 0.78 to 0.85 and intraclass correlation coefficient from 0.73 to 0.90.

Motional timescale predictions by molecular dynamics simulations: case study using proline and hydroxyproline sidechain dynamics.

PubMed

Aliev, Abil E; Kulke, Martin; Khaneja, Harmeet S; Chudasama, Vijay; Sheppard, Tom D; Lanigan, Rachel M

2014-02-01

We propose a new approach for force field optimizations which aims at reproducing dynamics characteristics using biomolecular MD simulations, in addition to improved prediction of motionally averaged structural properties available from experiment. As the source of experimental data for dynamics fittings, we use (13) C NMR spin-lattice relaxation times T1 of backbone and sidechain carbons, which allow to determine correlation times of both overall molecular and intramolecular motions. For structural fittings, we use motionally averaged experimental values of NMR J couplings. The proline residue and its derivative 4-hydroxyproline with relatively simple cyclic structure and sidechain dynamics were chosen for the assessment of the new approach in this work. Initially, grid search and simplexed MD simulations identified large number of parameter sets which fit equally well experimental J couplings. Using the Arrhenius-type relationship between the force constant and the correlation time, the available MD data for a series of parameter sets were analyzed to predict the value of the force constant that best reproduces experimental timescale of the sidechain dynamics. Verification of the new force-field (termed as AMBER99SB-ILDNP) against NMR J couplings and correlation times showed consistent and significant improvements compared to the original force field in reproducing both structural and dynamics properties. The results suggest that matching experimental timescales of motions together with motionally averaged characteristics is the valid approach for force field parameter optimization. Such a comprehensive approach is not restricted to cyclic residues and can be extended to other amino acid residues, as well as to the backbone. Copyright © 2013 Wiley Periodicals, Inc.

Assessing the factor structures of the 55- and 22-item versions of the conformity to masculine norms inventory.

PubMed

Owen, Jesse

2011-03-01

The current study examined the psychometric properties of the abbreviated versions, 55- and 22-items, of the Conformity to Masculine Norms Inventory (CMNI). The authors tested the factor structure for the 11 subscales of the CMNI-55 and the global masculinity factor for the CMNI-55 and the CMNI-22. In a clinical sample of men and women (n=522), the results supported the 11-factor model. Furthermore, the factor structure was invariant for men and women. The higher order model, which tested the utility of the global masculine score, demonstrated marginal fit. The factor structures for the global masculinity score for the CMNI-22 demonstrated poor fit. Collectively, the results suggest that the CMNI-55 is better represented in a multidimensional construct. The subscales' alpha levels and factor loadings were, generally, within acceptable limits. Gender and ethnic mean level differences are also reported. © The Author(s) 2011

Fast and exact Newton and Bidirectional fitting of Active Appearance Models.

PubMed

Kossaifi, Jean; Tzimiropoulos, Yorgos; Pantic, Maja

2016-12-21

Active Appearance Models (AAMs) are generative models of shape and appearance that have proven very attractive for their ability to handle wide changes in illumination, pose and occlusion when trained in the wild, while not requiring large training dataset like regression-based or deep learning methods. The problem of fitting an AAM is usually formulated as a non-linear least squares one and the main way of solving it is a standard Gauss-Newton algorithm. In this paper we extend Active Appearance Models in two ways: we first extend the Gauss-Newton framework by formulating a bidirectional fitting method that deforms both the image and the template to fit a new instance. We then formulate a second order method by deriving an efficient Newton method for AAMs fitting. We derive both methods in a unified framework for two types of Active Appearance Models, holistic and part-based, and additionally show how to exploit the structure in the problem to derive fast yet exact solutions. We perform a thorough evaluation of all algorithms on three challenging and recently annotated inthe- wild datasets, and investigate fitting accuracy, convergence properties and the influence of noise in the initialisation. We compare our proposed methods to other algorithms and show that they yield state-of-the-art results, out-performing other methods while having superior convergence properties.

Evolution of structure and magnetic properties for BaFe11.9Al0.1O19 hexaferrite in a wide temperature range

NASA Astrophysics Data System (ADS)

Trukhanov, A. V.; Trukhanov, S. V.; Panina, L. V.; Kostishyn, V. G.; Kazakevich, I. S.; Trukhanov, An. V.; Trukhanova, E. L.; Natarov, V. O.; Turchenko, V. A.; Salem, M. M.; Balagurov, A. M.

2017-03-01

M-type BaFe11.9Al0.1O19 hexaferrite was successfully synthesized by solid state reactions. Precision investigations of crystal and magnetic structures of BaFe11.9Al0.1O19 powder by neutron diffraction in the temperature range 4.2-730 K have been performed. Magnetic and electrical properties investigations were carried out in the wide temperature range. Neutron powder diffraction data were successfully refined in approximation for both space groups (SG): centrosymmetric #194 (standard non-polar phase) and non-centrosymmetric #186 (polar phase). It has been shown that at low temperatures (below room temperature) better fitting results (value χ2) were for the polar phase (SG: #186) or for the two phases coexistence (SG: #186 and SG: #194). At high temperatures (400-730 K) better fitting results were for SG: #194. It was established coexistence of the dual ferroic properties (specific magnetization and spontaneous polarization) at room temperature. Strong correlation between magnetic and electrical subsystems was demonstrated (magnetoelectrical effect). Temperature dependences of the spontaneous polarization, specific magnetization and magnetoelectrical effect were investigated.

Exercise addiction in CrossFit: Prevalence and psychometric properties of the Exercise Addiction Inventory.

PubMed

Lichtenstein, Mia Beck; Jensen, Tanja Tang

2016-06-01

CrossFit is a mix of aerobic and anaerobic exercise regimes with the stated goal of improving fitness and physical performance. It is growing in popularity and has a strong community known to motivate and push the participants to maximal performance. The negative consequences of these extreme exercise patterns have rarely been described. The prevalence of injuries in CrossFit is high but exercise addiction and harmful exercise attitudes have not yet been assessed. The aim of this study was to measure the prevalence of exercise addiction in CrossFit and to evaluate the reliability and validity of the Exercise Addiction Inventory (EAI) in a CrossFit population. We invited crossfitters to participate in an online survey using Facebook groups. A total of 603 regular crossfitters completed the EAI and additional questions concerning exercise amounts and negative exercise attitudes and beliefs. We used principal component analyses and structural equation models to test the psychometric properties of the EAI and to describe the characteristics of the addicted crossfitters. We found that 5% of the crossfitters were addicted to exercise and that young males had a higher risk. The EAI had good internal reliability (0.73) and construct validity. Thus we found significant positive associations between exercise addiction and the tendency to exercise in spite of injury, feelings of guilt when unable to exercise, passion turning into obsession and taking medication to be able to exercise. Exercise addiction is prevalent in CrossFit and needs further exploration. The EAI is recommended for research in CrossFit communities and applied settings.

Psychometric properties and Confirmatory structure of the Strengths and difficulties questionnaire in a sample of adolescents in Nigeria.

PubMed

Akpa, Onoja M; Afolabi, Rotimi F; Fowobaje, Kayode R

Though the SDQ has been used in selected studies in Nigeria, its theoretical structure has not been fully and appropriately investigated in the setting. The present study employs Exploratory Factor Analysis (EFA) and Confirmatory Factor Analysis (CFA) to investigate the theoretical structure of the self-reported version of the SDQ in a sample of adolescents in Benue state, Nigeria. A total of 1,244 adolescents from different categories of secondary schools in Makurdi and Vandekya Local government areas of Benue state participated in the study. Preliminary data analyses were performed using descriptive statistics while the theoretical structure of the SDQ was assessed using EFA and CFA. Model fits were assessed using Chi-square test and other fit indices at 5% significance level. Participants were 14.19±2.45 (Vandekya) and 14.19±2.45 (Makurdi) years old. Results of the EFA and CFA revealed a 3-factor oblique model as the best model for the sample of adolescents studied ( χ 2 / df =2.20, p<0.001) with all fit indices yielding better results. A correlated 3-factor model fits the present data better than the 5-factor theoretical model of the SDQ. The use of the original 5-factor model of the SDQ in the present setting should be interpreted with caution.

Bridging the physical scales in evolutionary biology: From protein sequence space to fitness of organisms and populations

PubMed Central

Bershtein, Shimon; Serohijos, Adrian W.R.; Shakhnovich, Eugene I.

2016-01-01

Bridging the gap between the molecular properties of proteins and organismal/population fitness is essential for understanding evolutionary processes. This task requires the integration of the several physical scales of biological organization, each defined by a distinct set of mechanisms and constraints, into a single unifying model. The molecular scale is dominated by the constraints imposed by the physico-chemical properties of proteins and their substrates, which give rise to trade-offs and epistatic (non-additive) effects of mutations. At the systems scale, biological networks modulate protein expression and can either buffer or enhance the fitness effects of mutations. The population scale is influenced by the mutational input, selection regimes, and stochastic changes affecting the size and structure of populations, which eventually determine the evolutionary fate of mutations. Here, we summarize the recent advances in theory, computer simulations, and experiments that advance our understanding of the links between various physical scales in biology. PMID:27810574

Bridging the physical scales in evolutionary biology: from protein sequence space to fitness of organisms and populations.

PubMed

Bershtein, Shimon; Serohijos, Adrian Wr; Shakhnovich, Eugene I

2017-02-01

Bridging the gap between the molecular properties of proteins and organismal/population fitness is essential for understanding evolutionary processes. This task requires the integration of the several physical scales of biological organization, each defined by a distinct set of mechanisms and constraints, into a single unifying model. The molecular scale is dominated by the constraints imposed by the physico-chemical properties of proteins and their substrates, which give rise to trade-offs and epistatic (non-additive) effects of mutations. At the systems scale, biological networks modulate protein expression and can either buffer or enhance the fitness effects of mutations. The population scale is influenced by the mutational input, selection regimes, and stochastic changes affecting the size and structure of populations, which eventually determine the evolutionary fate of mutations. Here, we summarize the recent advances in theory, computer simulations, and experiments that advance our understanding of the links between various physical scales in biology. Copyright © 2016 Elsevier Ltd. All rights reserved.

Evaluation of depressive symptoms in patients with coronary artery disease using the Montgomery Åsberg Depression Rating Scale.

PubMed

Bunevicius, Adomas; Staniute, Margarita; Brozaitiene, Julija; Pommer, Antoinette M; Pop, Victor J M; Montgomery, Stuart A; Bunevicius, Robertas

2012-09-01

The aim of this study was to evaluate, in patients with coronary artery disease (CAD), factor structure and psychometric properties of the Montgomery Åsberg Depression Rating Scale (MADRS) to identify patients with current major depressive episode (MDE). The construct validity of the MADRS against self-rating scales was also evaluated. Consecutive 522 CAD patients at admission to the cardiac rehabilitation program were interviewed for the severity of depressive symptoms using the MADRS and for current MDE using the structured MINI International Neuropsychiatric Interview. Also, all patients completed the Hospital Anxiety and Depression Scale and the Beck Depression Inventory-II. The MADRS had one-factor structure and high internal consistency (Cronbach's coefficient α=0.82). Confirmative factor analysis indicated an adequate fit: comparative fit index=0.95, normed fit index=0.91, and root mean square error of approximation=0.07. At a cut-off value of 10 or higher, the MADRS had good psychometric properties for the identification of current MDE (positive predictive value=42%, with sensitivity=88% and specificity=85%). There was also a moderate to strong correlation of MADRS scores with scores on self-rating depression scales. In sum, in CAD patients undergoing rehabilitation, the MADRS is a unidimensional instrument with high internal consistency and can be used for the identification of depressed CAD patients. The association between MADRS and self-rating depression scores is moderate to strong. © 2012 Wolters Kluwer Health | Lippincott Williams & Wilkins.

Effect of Structure on Transport Properties (Viscosity, Ionic Conductivity, and Self-Diffusion Coefficient) of Aprotic Heterocyclic Anion (AHA) Room-Temperature Ionic Liquids. 1. Variation of Anionic Species.

PubMed

Sun, Liyuan; Morales-Collazo, Oscar; Xia, Han; Brennecke, Joan F

2015-12-03

A series of room temperature ionic liquids (RTILs) based on 1-ethyl-3-methylimidazolium ([emim](+)) with different aprotic heterocyclic anions (AHAs) were synthesized and characterized as potential electrolyte candidates for lithium ion batteries. The density and transport properties of these ILs were measured over the temperature range between 283.15 and 343.15 K at ambient pressure. The temperature dependence of the transport properties (viscosity, ionic conductivity, self-diffusion coefficient, and molar conductivity) is fit well by the Vogel-Fulcher-Tamman (VFT) equation. The best-fit VFT parameters, as well as linear fits to the density, are reported. The ionicity of these ILs was quantified by the ratio of the molar conductivity obtained from the ionic conductivity and molar concentration to that calculated from the self-diffusion coefficients using the Nernst-Einstein equation. The results of this study, which is based on ILs composed of both a planar cation and planar anions, show that many of the [emim][AHA] ILs exhibit very good conductivity for their viscosities and provide insight into the design of ILs with enhanced dynamics that may be suitable for electrolyte applications.

Structural properties of aqueous metoprolol succinate solutions. Density, viscosity, and refractive index at 311 K

NASA Astrophysics Data System (ADS)

Deosarkar, S. D.; Kalyankar, T. M.

2013-06-01

Density, viscosity and refractive index of aqueous solutions of metoprolol succinate of different concentrations (0.005-0.05 mol dm-3) were measured at 38°C. Apparent molar volume of resultant solutions were calculated and fitted to the Masson's equation and apparent molar volume at infinite dilution was determined graphically. Viscosity data of solutions has been fitted to the Jone-Dole equation and viscosity A- and B-coefficients were determined graphically. Physicochemical data obtained were discussed in terms of molecular interactions.

Some Properties of Estimated Scale Invariant Covariance Structures.

ERIC Educational Resources Information Center

Dijkstra, T. K.

1990-01-01

An example of scale invariance is provided via the LISREL model that is subject only to classical normalizations and zero constraints on the parameters. Scale invariance implies that the estimated covariance matrix must satisfy certain equations, and the nature of these equations depends on the fitting function used. (TJH)

Model invariance across genders of the Broad Autism Phenotype Questionnaire.

PubMed

Broderick, Neill; Wade, Jordan L; Meyer, J Patrick; Hull, Michael; Reeve, Ronald E

2015-10-01

ASD is one of the most heritable neuropsychiatric disorders, though comprehensive genetic liability remains elusive. To facilitate genetic research, researchers employ the concept of the broad autism phenotype (BAP), a milder presentation of traits in undiagnosed relatives. Research suggests that the BAP Questionnaire (BAPQ) demonstrates psychometric properties superior to other self-report measures. To examine evidence regarding validity of the BAPQ, the current study used confirmatory factor analysis to test the assumption of model invariance across genders. Results of the current study upheld model invariance at each level of parameter constraint; however, model fit indices suggested limited goodness-of-fit between the proposed model and the sample. Exploratory analyses investigated alternate factor structure models but ultimately supported the proposed three-factor structure model.

Observational evidence of dust evolution in galactic extinction curves

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

Cecchi-Pestellini, Cesare; Casu, Silvia; Mulas, Giacomo

Although structural and optical properties of hydrogenated amorphous carbons are known to respond to varying physical conditions, most conventional extinction models are basically curve fits with modest predictive power. We compare an evolutionary model of the physical properties of carbonaceous grain mantles with their determination by homogeneously fitting observationally derived Galactic extinction curves with the same physically well-defined dust model. We find that a large sample of observed Galactic extinction curves are compatible with the evolutionary scenario underlying such a model, requiring physical conditions fully consistent with standard density, temperature, radiation field intensity, and average age of diffuse interstellar clouds.more » Hence, through the study of interstellar extinction we may, in principle, understand the evolutionary history of the diffuse interstellar clouds.« less

Data reduction using cubic rational B-splines

NASA Technical Reports Server (NTRS)

Chou, Jin J.; Piegl, Les A.

1992-01-01

A geometric method is proposed for fitting rational cubic B-spline curves to data that represent smooth curves including intersection or silhouette lines. The algorithm is based on the convex hull and the variation diminishing properties of Bezier/B-spline curves. The algorithm has the following structure: it tries to fit one Bezier segment to the entire data set and if it is impossible it subdivides the data set and reconsiders the subset. After accepting the subset the algorithm tries to find the longest run of points within a tolerance and then approximates this set with a Bezier cubic segment. The algorithm uses this procedure repeatedly to the rest of the data points until all points are fitted. It is concluded that the algorithm delivers fitting curves which approximate the data with high accuracy even in cases with large tolerances.

Hyperspace geography: visualizing fitness landscapes beyond 4D.

PubMed

Wiles, Janet; Tonkes, Bradley

2006-01-01

Human perception is finely tuned to extract structure about the 4D world of time and space as well as properties such as color and texture. Developing intuitions about spatial structure beyond 4D requires exploiting other perceptual and cognitive abilities. One of the most natural ways to explore complex spaces is for a user to actively navigate through them, using local explorations and global summaries to develop intuitions about structure, and then testing the developing ideas by further exploration. This article provides a brief overview of a technique for visualizing surfaces defined over moderate-dimensional binary spaces, by recursively unfolding them onto a 2D hypergraph. We briefly summarize the uses of a freely available Web-based visualization tool, Hyperspace Graph Paper (HSGP), for exploring fitness landscapes and search algorithms in evolutionary computation. HSGP provides a way for a user to actively explore a landscape, from simple tasks such as mapping the neighborhood structure of different points, to seeing global properties such as the size and distribution of basins of attraction or how different search algorithms interact with landscape structure. It has been most useful for exploring recursive and repetitive landscapes, and its strength is that it allows intuitions to be developed through active navigation by the user, and exploits the visual system's ability to detect pattern and texture. The technique is most effective when applied to continuous functions over Boolean variables using 4 to 16 dimensions.

Measured, modeled, and causal conceptions of fitness

PubMed Central

Abrams, Marshall

2012-01-01

This paper proposes partial answers to the following questions: in what senses can fitness differences plausibly be considered causes of evolution?What relationships are there between fitness concepts used in empirical research, modeling, and abstract theoretical proposals? How does the relevance of different fitness concepts depend on research questions and methodological constraints? The paper develops a novel taxonomy of fitness concepts, beginning with type fitness (a property of a genotype or phenotype), token fitness (a property of a particular individual), and purely mathematical fitness. Type fitness includes statistical type fitness, which can be measured from population data, and parametric type fitness, which is an underlying property estimated by statistical type fitnesses. Token fitness includes measurable token fitness, which can be measured on an individual, and tendential token fitness, which is assumed to be an underlying property of the individual in its environmental circumstances. Some of the paper's conclusions can be outlined as follows: claims that fitness differences do not cause evolution are reasonable when fitness is treated as statistical type fitness, measurable token fitness, or purely mathematical fitness. Some of the ways in which statistical methods are used in population genetics suggest that what natural selection involves are differences in parametric type fitnesses. Further, it's reasonable to think that differences in parametric type fitness can cause evolution. Tendential token fitnesses, however, are not themselves sufficient for natural selection. Though parametric type fitnesses are typically not directly measurable, they can be modeled with purely mathematical fitnesses and estimated by statistical type fitnesses, which in turn are defined in terms of measurable token fitnesses. The paper clarifies the ways in which fitnesses depend on pragmatic choices made by researchers. PMID:23112804

Probing Cytoskeletal Structures by Coupling Optical Superresolution and AFM Techniques for a Correlative Approach

PubMed Central

Chacko, Jenu Varghese; Zanacchi, Francesca Cella; Diaspro, Alberto

2013-01-01

In this article, we describe and show the application of some of the most advanced fluorescence superresolution techniques, STED AFM and STORM AFM microscopy towards imaging of cytoskeletal structures, such as microtubule filaments. Mechanical and structural properties can play a relevant role in the investigation of cytoskeletal structures of interest, such as microtubules, that provide support to the cell structure. In fact, the mechanical properties, such as the local stiffness and the elasticity, can be investigated by AFM force spectroscopy with tens of nanometers resolution. Force curves can be analyzed in order to obtain the local elasticity (and the Young's modulus calculation by fitting the force curves from every pixel of interest), and the combination with STED/STORM microscopy integrates the measurement with high specificity and yields superresolution structural information. This hybrid modality of superresolution-AFM working is a clear example of correlative multimodal microscopy. PMID:24027190

The polarization response in InAs quantum dots: theoretical correlation between composition and electronic properties.

PubMed

Usman, Muhammad; Tasco, Vittorianna; Todaro, Maria Teresa; De Giorgi, Milena; O'Reilly, Eoin P; Klimeck, Gerhard; Passaseo, Adriana

2012-04-27

III-V growth and surface conditions strongly influence the physical structure and resulting optical properties of self-assembled quantum dots (QDs). Beyond the design of a desired active optical wavelength, the polarization response of QDs is of particular interest for optical communications and quantum information science. Previous theoretical studies based on a pure InAs QD model failed to reproduce experimentally observed polarization properties. In this work, multi-million atom simulations are performed in an effort to understand the correlation between chemical composition and polarization properties of QDs. A systematic analysis of QD structural parameters leads us to propose a two-layer composition model, mimicking In segregation and In-Ga intermixing effects. This model, consistent with mostly accepted compositional findings, allows us to accurately fit the experimental PL spectra. The detailed study of QD morphology parameters presented here serves as a tool for using growth dynamics to engineer the strain field inside and around the QD structures, allowing tuning of the polarization response.

Validation of the 24-item recovery assessment scale-revised (RAS-R) in the Norwegian language and context: a multi-centre study.

PubMed

Biringer, Eva; Tjoflåt, Marit

2018-01-25

The Recovery Assessment Scale-revised (RAS-R) is a self-report instrument measuring mental health recovery. The purpose of the present study was to translate and adapt the RAS-R into the Norwegian language and to investigate its psychometric properties in terms of factor structure, convergent and discriminant validity and reliability in the Norwegian context. The present study is a cross-sectional multi-centre study. After a pilot test, the Norwegian version of the RAS-R was distributed to 231 service users in mental health specialist and community services. The factor structure of the instrument was investigated by a confirmatory factor analysis (CFA), and internal consistency was assessed by Cronbach's alpha. The RAS-R was found to be acceptable and feasible for service users. The original five-factor structure was confirmed. All model fit indices, including the standardised root mean square residual (SRMR), which is independent of the χ 2 -test, met the criteria for an acceptable model fit. Internal consistencies within sub-scales as measured by Cronbach's alpha ranged from 0.65 to 0.85. Cronbach's alpha for the total scale was 0.90. As expected, some redundancy between factors existed (in particular among the factors Personal confidence and hope, Goal and success orientation and Not dominated by symptoms). The Norwegian RAS-R showed acceptable psychometric properties in terms of convergent validity and reliability, and fit indices from the CFA confirmed the original factor structure. We recommend the Norwegian RAS-R as a tool in service users' and health professionals' collaborative work towards the service users' recovery goals and as an outcome measure in larger evaluations.

Factor structure and psychometric properties of the trier inventory for chronic stress (TICS) in a representative german sample

PubMed Central

2012-01-01

Background Chronic stress results from an imbalance of personal traits, resources and the demands placed upon an individual by social and occupational situations. This chronic stress can be measured using the Trier Inventory for Chronic Stress (TICS). Aims of the present study are to test the factorial structure of the TICS, report its psychometric properties, and evaluate the influence of gender and age on chronic stress. Methods The TICS was answered by N = 2,339 healthy participants aged 14 to 99. The sample was selected by random-route sampling. Exploratory factor analyses with Oblimin-rotated Principal Axis extraction were calculated. Confirmatory factor analyses applying Robust Maximum Likelihood estimations (MLM) tested model fit and configural invariance as well as the measurement invariance for gender and age. Reliability estimations and effect sizes are reported. Results In the exploratory factor analyses, both a two-factor and a nine-factor model emerged. Confirmatory factor analyses resulted in acceptable model fit (RMSEA), with model comparison fit statistics corroborating the superiority of the nine-factor model. Most factors were moderately to highly intercorrelated. Reliabilities were good to very good. Measurement invariance tests gave evidence for differential effects of gender and age on the factor structure. Furthermore, women and younger individuals, especially those aged 35 to 44, tended to report more chronic stress than men and older individuals. Conclusions The proposed nine-factor structure could be factorially validated, results in good scale reliability, and heuristically can be grouped by two higher-order factors: "High Demands" and "Lack of Satisfaction". Age and gender represent differentiable and meaningful contributors to the perception of chronic stress. PMID:22463771

Are there ergodic limits to evolution? Ergodic exploration of genome space and convergence

PubMed Central

McLeish, Tom C. B.

2015-01-01

We examine the analogy between evolutionary dynamics and statistical mechanics to include the fundamental question of ergodicity—the representative exploration of the space of possible states (in the case of evolution this is genome space). Several properties of evolutionary dynamics are identified that allow a generalization of the ergodic dynamics, familiar in dynamical systems theory, to evolution. Two classes of evolved biological structure then arise, differentiated by the qualitative duration of their evolutionary time scales. The first class has an ergodicity time scale (the time required for representative genome exploration) longer than available evolutionary time, and has incompletely explored the genotypic and phenotypic space of its possibilities. This case generates no expectation of convergence to an optimal phenotype or possibility of its prediction. The second, more interesting, class exhibits an evolutionary form of ergodicity—essentially all of the structural space within the constraints of slower evolutionary variables have been sampled; the ergodicity time scale for the system evolution is less than the evolutionary time. In this case, some convergence towards similar optima may be expected for equivalent systems in different species where both possess ergodic evolutionary dynamics. When the fitness maximum is set by physical, rather than co-evolved, constraints, it is additionally possible to make predictions of some properties of the evolved structures and systems. We propose four structures that emerge from evolution within genotypes whose fitness is induced from their phenotypes. Together, these result in an exponential speeding up of evolution, when compared with complete exploration of genomic space. We illustrate a possible case of application and a prediction of convergence together with attaining a physical fitness optimum in the case of invertebrate compound eye resolution. PMID:26640648

Motional timescale predictions by molecular dynamics simulations: Case study using proline and hydroxyproline sidechain dynamics

PubMed Central

Aliev, Abil E; Kulke, Martin; Khaneja, Harmeet S; Chudasama, Vijay; Sheppard, Tom D; Lanigan, Rachel M

2014-01-01

We propose a new approach for force field optimizations which aims at reproducing dynamics characteristics using biomolecular MD simulations, in addition to improved prediction of motionally averaged structural properties available from experiment. As the source of experimental data for dynamics fittings, we use 13C NMR spin-lattice relaxation times T1 of backbone and sidechain carbons, which allow to determine correlation times of both overall molecular and intramolecular motions. For structural fittings, we use motionally averaged experimental values of NMR J couplings. The proline residue and its derivative 4-hydroxyproline with relatively simple cyclic structure and sidechain dynamics were chosen for the assessment of the new approach in this work. Initially, grid search and simplexed MD simulations identified large number of parameter sets which fit equally well experimental J couplings. Using the Arrhenius-type relationship between the force constant and the correlation time, the available MD data for a series of parameter sets were analyzed to predict the value of the force constant that best reproduces experimental timescale of the sidechain dynamics. Verification of the new force-field (termed as AMBER99SB-ILDNP) against NMR J couplings and correlation times showed consistent and significant improvements compared to the original force field in reproducing both structural and dynamics properties. The results suggest that matching experimental timescales of motions together with motionally averaged characteristics is the valid approach for force field parameter optimization. Such a comprehensive approach is not restricted to cyclic residues and can be extended to other amino acid residues, as well as to the backbone. Proteins 2014; 82:195–215. © 2013 Wiley Periodicals, Inc. PMID:23818175

Are there ergodic limits to evolution? Ergodic exploration of genome space and convergence.

PubMed

McLeish, Tom C B

2015-12-06

We examine the analogy between evolutionary dynamics and statistical mechanics to include the fundamental question of ergodicity-the representative exploration of the space of possible states (in the case of evolution this is genome space). Several properties of evolutionary dynamics are identified that allow a generalization of the ergodic dynamics, familiar in dynamical systems theory, to evolution. Two classes of evolved biological structure then arise, differentiated by the qualitative duration of their evolutionary time scales. The first class has an ergodicity time scale (the time required for representative genome exploration) longer than available evolutionary time, and has incompletely explored the genotypic and phenotypic space of its possibilities. This case generates no expectation of convergence to an optimal phenotype or possibility of its prediction. The second, more interesting, class exhibits an evolutionary form of ergodicity-essentially all of the structural space within the constraints of slower evolutionary variables have been sampled; the ergodicity time scale for the system evolution is less than the evolutionary time. In this case, some convergence towards similar optima may be expected for equivalent systems in different species where both possess ergodic evolutionary dynamics. When the fitness maximum is set by physical, rather than co-evolved, constraints, it is additionally possible to make predictions of some properties of the evolved structures and systems. We propose four structures that emerge from evolution within genotypes whose fitness is induced from their phenotypes. Together, these result in an exponential speeding up of evolution, when compared with complete exploration of genomic space. We illustrate a possible case of application and a prediction of convergence together with attaining a physical fitness optimum in the case of invertebrate compound eye resolution.

Studies on structural and electrical properties of nanostructured RMnO3 (R = Gd & Ho)

NASA Astrophysics Data System (ADS)

Sapana, Solanki; Dhruv, Davit; Joshi, Zalak; Gadani, Keval; Rathod, K. N.; Boricha, Hetal; Shrimali, V. G.; Trivedi, R. K.; Joshi, A. D.; Pandya, D. D.; Solanki, P. S.; Shah, N. A.

2017-05-01

We report the results of the studies on the structural and electrical properties of multiferroic GdMnO3 and HoMnO3 materials synthesized by sol-gel route. Structural analysis of the results of X-ray diffraction (XRD) measurement shows that materials are found to be crystallized in orthorhombic and hexagonal symmetry, respectively for GdMnO3 and HoMnO3. Frequency dependent dielectric properties of nanostructured GdMnO3 and HoMnO3 were carried out using LCR meter in the frequency range of 100Hz to 2MHz at room temperature. Dielectric constant decreases with increasing frequency for both the nanostructured multiferroics which can be attributed to the dipole relaxation process. AC conductivity (σAC) has been measured for both the samples and fitted theoretically by using power law equation.

Psychometric properties of the International Classification of Functioning, Disability and Health set for spinal cord injury nursing based on Rasch analysis.

PubMed

Li, Kun; Yan, Tiebin; You, Liming; Xie, Sumei; Li, Yun; Tang, Jie; Wang, Yingmin; Gao, Yan

2018-02-01

To examine the psychometric properties of the International Classification of Functioning, Disability and Health (ICF) set for spinal cord injury nursing (ICF-SCIN) using Rasch analysis. A total of 140 spinal cord injury patients were recruited between December 2013 and March 2014 through convenience sampling. Nurses used the components body functions (BF), body structures (BS), and activities and participation (AP) of the ICF-SCIN to rate the patients' functioning. Rasch analysis was performed using RUMM 2030 software. In each component, categories were rescored from 01234 to 01112 because of reversed thresholds. Nine testlets were created to overcome local dependency. Four categories which fit to the Rasch model poorly were deleted. After modification, the components BF, BS, and AP showed good fit to the Rasch model with a Bonferroni-adjusted significant level (χ 2  =   86.29, p = 0.006; χ 2  =   22.44, p = 0.130; χ 2  =   39.92, p = 0.159). The person separation indices (PSIs) for the three components were 0.80, 0.54, and 0.97, respectively. No differential item functioning (DIF) was detected across age, gender, or educational level. The fit properties of the ICF set were satisfactory after modifications. The ICF-SCIN has the potential as a nursing assessment instrument for measuring the functioning of patients with spinal cord injury. Implications for rehabilitation The International Classification of Functioning, Disability and Health (ICF) set for spinal cord injury nursing contains a group of categories which can reflect the functioning of spinal cord injury patients from the perspective of nurses. The components body functions (BF), body structures (BS), and activities and participation (AP) of the ICF set for spinal cord injury achieved the fit to the Rasch model through rescoring, generating testlets, and deleting categories with poor fit. The ICF set for spinal cord injury nursing (ICF-SCIN) has the potential to be used as a clinical nursing assessment tool in measuring the functioning of patients with spinal cord injury.

Non-switching to switching transferring mechanism investigation for Ag/SiO x /p-Si structure with SiO x deposited by HWCVD

NASA Astrophysics Data System (ADS)

Liu, Yanhong; Wang, Ruoying; Li, Zhongyue; Wang, Song; Huang, Yang; Peng, Wei

2018-04-01

We proposed and fabricated an Ag/SiO x /p-Si sandwich structure, in which amorphous SiO x films were deposited through hot wire chemical vapor deposition (HWCVD) using tetraethylorthosilicate (TEOS) as Si and O precursor. Experimental results indicate that the I–V properties of this structure transfer from non-switching to switching operation as the SiO x deposition temperature increased. The device with SiO x deposited at high deposition temperature exhibits typical bipolar switching properties, which can be potentially used in resistive switching random accessible memory (RRAM). The transferring mechanism from non-switching to switching can be ascribed to the change of structural and electronic properties of SiO x active layer deposited at different temperatures, as evidenced by analyzing FTIR spectrum and fitting its I–V characteristics curves. This work demonstrates a safe and practicable low-temperature device-grade SiO x film deposition technology by conducting HWCVD from TEOS.

THz conductivities of indium-tin-oxide nanowhiskers as a graded-refractive-index structure.

PubMed

Yang, Chan-Shan; Chang, Chia-Hua; Lin, Mao-Hsiang; Yu, Peichen; Wada, Osamu; Pan, Ci-Ling

2012-07-02

Indium-tin-oxide (ITO) nanowhiskers with attractive electrical and anti-reflection properties were prepared by the glancing-angle electron-beam evaporation technique. Structural and crystalline properties of such nanostructures were examined by scanning transmission electron microscopy and X-ray diffraction. Their frequency-dependent complex conductivities, refractive indices and absorption coefficients have been characterized with terahertz time-domain spectroscopy (THz-TDS), in which the nanowhiskers were considered as a graded-refractive-index (GRIN) structure instead of the usual thin film model. The electrical properties of ITO GRIN structures are analyzed and fitted well with Drude-Smith model in the 0.2~2.0 THz band. Our results indicate that the ITO nanowhiskers and its bottom layer atop the substrate exhibit longer carrier scattering times than ITO thin films. This signifies that ITO nanowhiskers have an excellent crystallinity with large grain size, consistent with X-ray data. Besides, we show a strong backscattering effect and fully carrier localization in the ITO nanowhiskers.

Properties of thin silver films with different thickness

NASA Astrophysics Data System (ADS)

Zhao, Pei; Su, Weitao; Wang, Reng; Xu, Xiaofeng; Zhang, Fengshan

2009-01-01

In order to investigate optical properties of silver films with different film thickness, multilayer composed of thin silver film sandwiched between ZnS films are sputtered on the float glass. The crystal structures, optical and electrical properties of films are characterized by various techniques, such as X-ray diffraction (XRD), spectrum analysis, etc. The optical constants of thin silver film are calculated by fitting the transmittance ( T) and reflectance ( R) spectrum of the multilayer. Electrical and optical properties of silver films thinner than 6.2 nm exhibit sharp change. However, variation becomes slow as film thickness is larger than 6.2 nm. The experimental results indicate that 6.2 nm is the optimum thickness for properties of silver.

Psychometric properties of the Intrinsic Motivation Inventory in a competitive sport setting: a confirmatory factor analysis.

PubMed

McAuley, E; Duncan, T; Tammen, V V

1989-03-01

The present study was designed to assess selected psychometric properties of the Intrinsic Motivation Inventory (IMI) (Ryan, 1982), a multidimensional measure of subjects' experience with regard to experimental tasks. Subjects (N = 116) competed in a basketball free-throw shooting game, following which they completed the IMI. The LISREL VI computer program was employed to conduct a confirmatory factor analysis to assess the tenability of a five factor hierarchical model representing four first-order factors or dimensions and a second-order general factor representing intrinsic motivation. Indices of model acceptability tentatively suggest that the sport data adequately fit the hypothesized five factor hierarchical model. Alternative models were tested but did not result in significant improvements in the goodness-of-fit indices, suggesting the proposed model to be the most accurate of the models tested. Coefficient alphas for the four dimensions and the overall scale indicated adequate reliability. The results are discussed with regard to the importance of accurate assessment of psychological constructs and the use of linear structural equations in confirming the factor structures of measures.

Energetics and structural properties of twist grain boundaries in Cu

NASA Technical Reports Server (NTRS)

Karimi, Majid

1992-01-01

Structural and energetics properties of atoms near a grain boundary are of great importance from theoretical and experimental standpoints. From various experimental work it is concluded that diffusion at low temperatures at polycrystalline materials take place near grain boundary. Experimental and theoretical results also indicate changes of up to 70 percent in physical properties near a grain boundary. The Embedded Atom Method (EAM) calculations on structural properties of Au twist grain boundaries are in quite good agreement with their experimental counterparts. The EAM is believed to predict reliable values for the single vacancy formation energy as well as migration energy. However, it is not clear whether the EAM functions which are fitted to the bulk properties of a perfect crystalline solid can produce reliable results on grain boundaries. One of the objectives of this work is to construct the EAM functions for Cu and use them in conjunction with the molecular static simulation to study structures and energetics of atoms near twist grain boundaries in Cu. This provides tests of the EAM functions near a grain boundary. In particular, we determine structure, single vacancy formation energy, migration energy, single vacancy activation energy, and interlayer spacing as a function of distance from grain boundary. Our results are compared with the available experimental and theoretical results from grain boundaries and bulk.

Dynamics of water confined in lyotropic liquid crystals: Molecular dynamics simulations of the dynamic structure factor

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

Mantha, Sriteja; Yethiraj, Arun

2016-02-24

The properties of water under confinement are of practical and fundamental interest. Here in this work we study the properties of water in the self-assembled lyotropic phases of gemini surfactants with a focus on testing the standard analysis of quasi-elastic neutron scattering (QENS) experiments. In QENS experiments the dynamic structure factor is measured and fit to models to extract the translational diffusion constant, D T , and rotational relaxation time, τ R. We test this procedure by using simulation results for the dynamic structure factor, extracting the dynamic parameters from the fit as is typically done in experiments, and comparingmore » the values to those directly measured in the simulations. We find that the decoupling approximation, where the intermediate scattering function is assumed to be a product of translational and rotational contributions, is quite accurate. The jump-diffusion and isotropic rotation models, however, are not accurate when the degree of confinement is high. In particular, the exponential approximations for the intermediate scattering function fail for highly confined water and the values of D T and τ R can differ from the measured value by as much as a factor of two. Other models have more fit parameters, however, and with the range of energies and wave-vectors accessible to QENS, the typical analysis appears to be the best choice. In the most confined lamellar phase, the dynamics are sufficiently slow that QENS does not access a large enough time scale and neutron spin echo measurements would be a valuable technique in addition to QENS.« less

Mineral and Geochemical Classification From Spectroscopy/Diffraction Through Neural Networks

NASA Astrophysics Data System (ADS)

Ferralis, N.; Grossman, J.; Summons, R. E.

2017-12-01

Spectroscopy and diffraction techniques are essential for understanding structural, chemical and functional properties of geological materials for Earth and Planetary Sciences. Beyond data collection, quantitative insight relies on experimentally assembled, or computationally derived spectra. Inference on the geochemical or geophysical properties (such as crystallographic order, chemical functionality, elemental composition, etc.) of a particular geological material (mineral, organic matter, etc.) is based on fitting unknown spectra and comparing the fit with consolidated databases. The complexity of fitting highly convoluted spectra, often limits the ability to infer geochemical characteristics, and limits the throughput for extensive datasets. With the emergence of heuristic approaches to pattern recognitions though machine learning, in this work we investigate the possibility and potential of using supervised neural networks trained on available public spectroscopic database to directly infer geochemical parameters from unknown spectra. Using Raman, infrared spectroscopy and powder x-ray diffraction from the publicly available RRUFF database, we train neural network models to classify mineral and organic compounds (pure or mixtures) based on crystallographic structure from diffraction, chemical functionality, elemental composition and bonding from spectroscopy. As expected, the accuracy of the inference is strongly dependent on the quality and extent of the training data. We will identify a series of requirements and guidelines for the training dataset needed to achieve consistent high accuracy inference, along with methods to compensate for limited of data.

Efficient Agent-Based Models for Non-Genomic Evolution

NASA Technical Reports Server (NTRS)

Gupta, Nachi; Agogino, Adrian; Tumer, Kagan

2006-01-01

Modeling dynamical systems composed of aggregations of primitive proteins is critical to the field of astrobiological science involving early evolutionary structures and the origins of life. Unfortunately traditional non-multi-agent methods either require oversimplified models or are slow to converge to adequate solutions. This paper shows how to address these deficiencies by modeling the protein aggregations through a utility based multi-agent system. In this method each agent controls the properties of a set of proteins assigned to that agent. Some of these properties determine the dynamics of the system, such as the ability for some proteins to join or split other proteins, while additional properties determine the aggregation s fitness as a viable primitive cell. We show that over a wide range of starting conditions, there are mechanisins that allow protein aggregations to achieve high values of overall fitness. In addition through the use of agent-specific utilities that remain aligned with the overall global utility, we are able to reach these conclusions with 50 times fewer learning steps.

Structure, Nanomechanics and Dynamics of Dispersed Surfactant-Free Clay Nanocomposite Films

NASA Astrophysics Data System (ADS)

Zhang, Xiao; Zhao, Jing; Snyder, Chad; Karim, Alamgir; National Institute of Standards; Technology Collaboration

Natural Montmorillonite particles were dispersed as tactoids in thin films of polycaprolactone (PCL) through a flow coating technique assisted by ultra-sonication. Wide angle X-ray scattering (WAXS), Grazing-incidence wide angle X-ray scattering (GI-WAXS), and transmission electron microscopy (TEM) were used to confirm the level of dispersion. These characterization techniques are in conjunction with its nanomechanical properties via strain-induced buckling instability for modulus measurements (SIEBIMM), a high throughput technique to characterize thin film mechanical properties. The linear strengthening trend of the elastic modulus enhancements was fitted with Halpin-Tsai (HT) model, correlating the nanoparticle geometric effects and mechanical behaviors based on continuum theories. The overall aspect ratio of dispersed tactoids obtained through HT model fitting is in reasonable agreement with digital electron microscope image analysis. Moreover, glass transition behaviors of the composites were characterized using broadband dielectric relaxation spectroscopy. The segmental relaxation behaviors indicate that the associated mechanical property changes are due to the continuum filler effect rather than the interfacial confinement effect.

Psychometric properties and validation of the Reasons for Living Inventory in an outpatient clinical population in Malaysia.

PubMed

Aishvarya, S; Maniam, T; Karuthan, C; Sidi, Hatta; Ruzyanei, Nik; Oei, T P S

2014-01-01

The Reasons For Living Inventory has been shown to have good psychometric properties in Western populations for the past three decades. The present study examined the psychometric properties and factor structure of English and Malay version of the Reasons For Living (RFL) Inventory in a sample of clinical outpatients in Malaysia. The RFL is designed to assess an individual's various reasons for not committing suicide. A total of 483 participants (283 with psychiatric illnesses and 200 with non-psychiatric medical illnesses) completed the RFL and other self-report instruments. Results of the EFA (exploratory factor analysis) and CFA (confirmatory factor analysis) supported the fit for the six-factor oblique model as the best-fitting model. The internal consistency of the RFL was α=.94 and it was found to be high with good concurrent, criterion and discriminative validities. Thus, the RFL is a reliable and valid instrument to measure the various reasons for not committing suicide among psychiatry and medical outpatients in Malaysia. © 2014.

Moiré-pattern interlayer potentials in van der Waals materials in the random-phase approximation

NASA Astrophysics Data System (ADS)

Leconte, Nicolas; Jung, Jeil; Lebègue, Sébastien; Gould, Tim

2017-11-01

Stacking-dependent interlayer interactions are important for understanding the structural and electronic properties in incommensurable two-dimensional material assemblies where long-range moiré patterns arise due to small lattice constant mismatch or twist angles. Here we study the stacking-dependent interlayer coupling energies between graphene (G) and hexagonal boron nitride (BN) homo- and heterostructures using high-level random-phase approximation (RPA) ab initio calculations. Our results show that although total binding energies within LDA and RPA differ substantially by a factor of 200%-400%, the energy differences as a function of stacking configuration yield nearly constant values with variations smaller than 20%, meaning that LDA estimates are quite reliable. We produce phenomenological fits to these energy differences, which allows us to calculate various properties of interest including interlayer spacing, sliding energetics, pressure gradients, and elastic coefficients to high accuracy. The importance of long-range interactions (captured by RPA but not LDA) on various properties is also discussed. Parametrizations for all fits are provided.

Bioinspired Design: Magnetic Freeze Casting

NASA Astrophysics Data System (ADS)

Porter, Michael Martin

Nature is the ultimate experimental scientist, having billions of years of evolution to design, test, and adapt a variety of multifunctional systems for a plethora of diverse applications. Next-generation materials that draw inspiration from the structure-property-function relationships of natural biological materials have led to many high-performance structural materials with hybrid, hierarchical architectures that fit form to function. In this dissertation, a novel materials processing method, magnetic freeze casting, is introduced to develop porous scaffolds and hybrid composites with micro-architectures that emulate bone, abalone nacre, and other hard biological materials. This method uses ice as a template to form ceramic-based materials with continuously, interconnected microstructures and magnetic fields to control the alignment of these structures in multiple directions. The resulting materials have anisotropic properties with enhanced mechanical performance that have potential applications as bone implants or lightweight structural composites, among others.

Factor structure and psychometric properties of the Body Appreciation Scale among adults in Hong Kong.

PubMed

Ng, Siu-Kuen; Barron, David; Swami, Viren

2015-03-01

Previous research has suggested that the factor structure of Body Appreciation Scale (BAS), a widely-used measure of positive body image, may not be cross-culturally equivalent. Here, we used confirmatory factor analysis to evaluate the conceptual equivalence of a Chinese (Cantonese) translation of the BAS among women (n=1319) and men (n=1084) in Hong Kong. Results showed that neither the one-dimensional nor proposed two-dimensional factor structures had adequate fit. Instead, a modified two-dimensional structure, which retained 9 of the 13 BAS items in two factors, had the best fit. However, only one of these factors, reflective of General Body Appreciation, had adequate internal consistency. This factor also had good patterns of construct validity, as indicated through significant correlations with participant body mass index, self-esteem, and (among women) actual-ideal weight discrepancy. The present results suggest that there may be cultural differences in the concept and experience of body appreciation. Copyright © 2014 Elsevier Ltd. All rights reserved.

Optical assembly of microsnap-fits fabricated by two-photon polymerization

NASA Astrophysics Data System (ADS)

Köhler, Jannis; Kutlu, Yunus; Zyla, Gordon; Ksouri, Sarah I.; Esen, Cemal; Gurevich, Evgeny L.; Ostendorf, Andreas

2017-10-01

To respond to current demands of nano- and microtechnologies, e.g., miniaturization and integration, different bottom-up strategies have been developed. These strategies are based on picking, placing, and assembly of multiple components to produce microsystems with desired features. This paper covers the fabrication of arbitrary-shaped microcomponents by two-photon polymerization and the trapping, moving, and aligning of these structures by the use of a holographic optical tweezer. The main focus is on the assembly technique based on a cantilever microsnap-fit. More precisely, mechanical properties are characterized by optical forces and a suitable geometry of the snap-fit is designed. As a result of these investigations, a fast and simple assembly technique is developed. Furthermore, disassembly is provided by an optimized design. These findings suggest that the microsnap-fit is suitable for the assembly of miniaturized systems and could broaden the application opportunities of bottom-up strategies.

Characterization and microstructure of HPMC/Gly:AgNO3 polymer composites

NASA Astrophysics Data System (ADS)

Ananda, H. T.; Urs, G. Thejas; Somashekar, R.

2018-04-01

This study reports the synthesis and characterization of AgNo3 doped HPMC/Glycerol blend films. The microstructural parameters of these composites were evaluated employing whole powder pattern fitting method (WPPF) and the results obtained are related with other physical properties. AC conductivity results and optical band gap evaluated from UV/Vis studies are focused to establish structure property relations. These composite films are bio-degradable in nature and non-hazardous, this makes them very suitable candidates for applications in appropriate fields.

Fatigue behavior of porous biomaterials manufactured using selective laser melting.

PubMed

Yavari, S Amin; Wauthle, R; van der Stok, J; Riemslag, A C; Janssen, M; Mulier, M; Kruth, J P; Schrooten, J; Weinans, H; Zadpoor, A A

2013-12-01

Porous titanium alloys are considered promising bone-mimicking biomaterials. Additive manufacturing techniques such as selective laser melting allow for manufacturing of porous titanium structures with a precise design of micro-architecture. The mechanical properties of selective laser melted porous titanium alloys with different designs of micro-architecture have been already studied and are shown to be in the range of mechanical properties of bone. However, the fatigue behavior of this biomaterial is not yet well understood. We studied the fatigue behavior of porous structures made of Ti6Al4V ELI powder using selective laser melting. Four different porous structures were manufactured with porosities between 68 and 84% and the fatigue S-N curves of these four porous structures were determined. The three-stage mechanism of fatigue failure of these porous structures is described and studied in detail. It was found that the absolute S-N curves of these four porous structures are very different. In general, given the same absolute stress level, the fatigue life is much shorter for more porous structures. However, the normalized fatigue S-N curves of these four structures were found to be very similar. A power law was fitted to all data points of the normalized S-N curves. It is shown that the measured data points conform to the fitted power law very well, R(2)=0.94. This power law may therefore help in estimating the fatigue life of porous structures for which no fatigue test data is available. It is also observed that the normalized endurance limit of all tested porous structures (<0.2) is lower than that of corresponding solid material (c.a. 0.4). © 2013.

Rank-based methods for modeling dependence between loss triangles.

PubMed

Côté, Marie-Pier; Genest, Christian; Abdallah, Anas

2016-01-01

In order to determine the risk capital for their aggregate portfolio, property and casualty insurance companies must fit a multivariate model to the loss triangle data relating to each of their lines of business. As an inadequate choice of dependence structure may have an undesirable effect on reserve estimation, a two-stage inference strategy is proposed in this paper to assist with model selection and validation. Generalized linear models are first fitted to the margins. Standardized residuals from these models are then linked through a copula selected and validated using rank-based methods. The approach is illustrated with data from six lines of business of a large Canadian insurance company for which two hierarchical dependence models are considered, i.e., a fully nested Archimedean copula structure and a copula-based risk aggregation model.

Low-cost composite blades for the Mod-0A wind turbines

NASA Technical Reports Server (NTRS)

Weingart, O.

1982-01-01

Low cost approaches to the design and fabrication of blades for a two-bladed 200 kW wind turbine were identified and the applicability of the techniques to larger and smaller blades was assessed. Blade tooling was designed and fabricated. Two complete blades and a partial blade for tool tryout were built. The patented TFT process was used to wind the entire blade. This process allows rapid winding of an axially oriented composite onto a tapered mandrel, with tapered wall thickness. The blade consists of a TFT glass-epoxy airfoil structure filament wound onto a steel root end fitting. The fitting is, in turn, bolted to a conical steel adapter section to provide for mounting attachment to the hub. Structural analysis, blade properties, and cost and weight analysis are described.

Thermodynamics, Diffusion, and Structure of Mg2SiO4 forsterite grain boundaries from atomistic modeling

NASA Astrophysics Data System (ADS)

Adjaoud, O.; Marquardt, K.; Jahn, S.

2011-12-01

Most materials are not single crystals but consist of crystalline grains of various sizes, misorientated with respect to each other and joint by grain boundaries. The latter influence many of the material properties. For instance, grain boundaries are short circuits for diffusion and thus they strongly influence transport properties of materials such as electrical conductivity, or mineral growth rates, creep, or phase transform. Olivine is a major component of the Earth's upper mantle and therefore it is of considerable importance to study its physical and thermodynamic polycrystalline properties. In the present study, we have used molecular dynamics simulations to model thermodynamics, self-diffusion and structure of a series of [100] symmetric tilt grain boundaries in forsterite. The interactions between the atoms are modeled by an advanced ionic interaction potential (Jahn and Madden, 2007). The parameters of the potential are fitted to ab initio results. The model was optimized for the Ca-Mg-Al-Si-O system and shows good transferability in a wide range of pressures, temperatures, and compositions. Thermodynamics and structure were simulated at ambient conditions, and self-diffusion coefficients were determined at ambient pressure and temperatures of 1250, 1500, 1750, and 2000 K. We find that the energy and excess free volume of the grain boundaries in forsterite depend significantly on the misorientation angle of the grain boundary. One of our modeled structures is compared with an high-resolution transmission electron micrograph (HRTEM) (Heinemann et al., 2005). We relate our findings to previous studies of grain boundaries in ionic materials and in metals. For small misorientation angles (up to 22.1°), grain boundary structures consist of an array of c-edge dislocations as suggested by Heinemann et al. (2005) and their energies can be readily fit with the Read-Shockley dislocation model for grain boundaries. For high misorientation angles (32.1° and 60.8°), the cores of dislocations overlap and form repeated structural units. Similar to energies and excess free volumes, the self-diffusion coefficients of Mg and O depend significantly on the misorientation angle of the grain boundaries and they are well fitted with Arrhenius law. We compare our results to MgO grain boundary diffusion in forsterite derived from reaction rim growth experiments (Gardés and Heinrich, 2010).

Advective transport in heterogeneous aquifers: Are proxy models predictive?

NASA Astrophysics Data System (ADS)

Fiori, A.; Zarlenga, A.; Gotovac, H.; Jankovic, I.; Volpi, E.; Cvetkovic, V.; Dagan, G.

2015-12-01

We examine the prediction capability of two approximate models (Multi-Rate Mass Transfer (MRMT) and Continuous Time Random Walk (CTRW)) of non-Fickian transport, by comparison with accurate 2-D and 3-D numerical simulations. Both nonlocal in time approaches circumvent the need to solve the flow and transport equations by using proxy models to advection, providing the breakthrough curves (BTC) at control planes at any x, depending on a vector of five unknown parameters. Although underlain by different mechanisms, the two models have an identical structure in the Laplace Transform domain and have the Markovian property of independent transitions. We show that also the numerical BTCs enjoy the Markovian property. Following the procedure recommended in the literature, along a practitioner perspective, we first calibrate the parameters values by a best fit with the numerical BTC at a control plane at x1, close to the injection plane, and subsequently use it for prediction at further control planes for a few values of σY2≤8. Due to a similar structure and Markovian property, the two methods perform equally well in matching the numerical BTC. The identified parameters are generally not unique, making their identification somewhat arbitrary. The inverse Gaussian model and the recently developed Multi-Indicator Model (MIM), which does not require any fitting as it relates the BTC to the permeability structure, are also discussed. The application of the proxy models for prediction requires carrying out transport field tests of large plumes for a long duration.

The influence of constitutive law choice used to characterise atherosclerotic tissue material properties on computing stress values in human carotid plaques.

PubMed

Teng, Zhongzhao; Yuan, Jianmin; Feng, Jiaxuan; Zhang, Yongxue; Brown, Adam J; Wang, Shuo; Lu, Qingsheng; Gillard, Jonathan H

2015-11-05

Calculating high stress concentration within carotid atherosclerotic plaques has been shown to be complementary to anatomical features in assessing vulnerability. Reliability of stress calculation may depend on the constitutive laws/strain energy density functions (SEDFs) used to characterize tissue material properties. Different SEDFs, including neo-Hookean, one-/two-term Ogden, Yeoh, 5-parameter Mooney-Rivlin, Demiray and modified Mooney-Rivlin, have been used to describe atherosclerotic tissue behavior. However, the capacity of SEDFs to fit experimental data and the difference in the stress calculation remains unexplored. In this study, seven SEDFs were used to fit the stress-stretch data points of media, fibrous cap, lipid and intraplaque hemorrhage/thrombus obtained from 21 human carotid plaques. Semi-analytic solution, 2D structure-only and 3D fully coupled fluid-structure interaction (FSI) analyses were used to quantify stress using different SEDFs and the related material stability examined. Results show that, except for neo-Hookean, all other six SEDFs fitted the experimental points well, with vessel stress distribution in the circumferential and radial directions being similar. 2D structural-only analysis was successful for all seven SEDFs, but 3D FSI were only possible with neo-Hookean, Demiray and modified Mooney-Rivlin models. Stresses calculated using Demiray and modified Mooney-Rivlin models were nearly identical. Further analyses indicated that the energy contours of one-/two-term Ogden and 5-parameter Mooney-Rivlin models were not strictly convex and the material stability indictors under homogeneous deformations were not always positive. In conclusion, considering the capacity in characterizing material properties and stabilities, Demiray and modified Mooney-Rivlin SEDF appear practical choices for mechanical analyses to predict the critical mechanical conditions within carotid atherosclerotic plaques. Copyright © 2015 The Authors. Published by Elsevier Ltd.. All rights reserved.

Core-shell structure of Miglyol/poly(D,L-lactide)/Poloxamer nanocapsules studied by small-angle neutron scattering.

PubMed

Rübe, Andrea; Hause, Gerd; Mäder, Karsten; Kohlbrecher, Joachim

2005-10-03

The contrast variation technique in small angle neutron scattering (SANS) was used to investigate the inner structure of nanocapsules on the example of poly(D,L-lactide) (PLA) nanocapsules. The determination of the PLA and Poloxamer shell thickness was the focus of this study. Highest sensitivity on the inner structure of the nanocapsules was obtained when the scattering length density of the solvent was varied between the one of the Miglyol core and the PLA shell. According to the fit data the PLA shell thickness was 9.8 nm. The z-averaged radius determined by SANS experiments correlated well with dynamic light scattering (DLS) results, although DLS values were systematically slightly higher than the ones measured by SANS. This could be explained by taking into account the influence of Poloxamer attached to the nanocapsules surface. For a refined fit model with a second shell consisting of Poloxamer, SANS values and DLS values fitted well with each other. The characterization method presented here is significant because detailed insights into the nanocapsule and the Poloxamer shell were gained for the first time. This method could be used to develop strategies for the optimization of the shell properties concerning controlled release and to study changes in the shell structure during degradation processes.

Comparison of a layered slab and an atlas head model for Monte Carlo fitting of time-domain near-infrared spectroscopy data of the adult head

PubMed Central

Selb, Juliette; Ogden, Tyler M.; Dubb, Jay; Fang, Qianqian; Boas, David A.

2014-01-01

Abstract. Near-infrared spectroscopy (NIRS) estimations of the adult brain baseline optical properties based on a homogeneous model of the head are known to introduce significant contamination from extracerebral layers. More complex models have been proposed and occasionally applied to in vivo data, but their performances have never been characterized on realistic head structures. Here we implement a flexible fitting routine of time-domain NIRS data using graphics processing unit based Monte Carlo simulations. We compare the results for two different geometries: a two-layer slab with variable thickness of the first layer and a template atlas head registered to the subject’s head surface. We characterize the performance of the Monte Carlo approaches for fitting the optical properties from simulated time-resolved data of the adult head. We show that both geometries provide better results than the commonly used homogeneous model, and we quantify the improvement in terms of accuracy, linearity, and cross-talk from extracerebral layers. PMID:24407503

Structural and vibrational properties of solid nitromethane under high pressure by density functional theory.

PubMed

Liu, Hong; Zhao, Jijun; Wei, Dongqing; Gong, Zizheng

2006-03-28

The structural, vibrational, and electronic properties of solid nitromethane under hydrostatic pressure of up to 20 GPa have been studied using density functional theory. The changes of cell volume, the lattice constants, and the molecular geometry of solid nitromethane under hydrostatic loading are examined, and the bulk modulus B0 and its pressure derivative B0' are fitted from the volume-pressure relation. Our theoretical results are compared with available experiments. The change of electron band gap of nitromethane under high pressure is also discussed. Based on the optimized crystal structures, the vibrational frequencies for the internal and lattice modes of the nitromethane crystal at ambient and high pressures are computed, and the pressure-induced frequency shifts of these modes are discussed.

Psychometric Properties and Factor Structure of the German Version of the Clinician-Administered PTSD Scale for DSM-5.

PubMed

Müller-Engelmann, Meike; Schnyder, Ulrich; Dittmann, Clara; Priebe, Kathlen; Bohus, Martin; Thome, Janine; Fydrich, Thomas; Pfaltz, Monique C; Steil, Regina

2018-05-01

The Clinician-Administered PTSD Scale (CAPS) is a widely used diagnostic interview for posttraumatic stress disorder (PTSD). Following fundamental modifications in the Diagnostic and Statistical Manual of Mental Disorders, Fifth Edition ( DSM-5), the CAPS had to be revised. This study examined the psychometric properties (internal consistency, interrater reliability, convergent and discriminant validity, and structural validity) of the German version of the CAPS-5 in a trauma-exposed sample ( n = 223 with PTSD; n =51 without PTSD). The results demonstrated high internal consistency (αs = .65-.93) and high interrater reliability (ICCs = .81-.89). With regard to convergent and discriminant validity, we found high correlations between the CAPS severity score and both the Posttraumatic Diagnostic Scale sum score ( r = .87) and the Beck Depression Inventory total score ( r = .72). Regarding the underlying factor structure, the hybrid model demonstrated the best fit, followed by the anhedonia model. However, we encountered some nonpositive estimates for the correlations of the latent variables (factors) for both models. The model with the best fit without methodological problems was the externalizing behaviors model, but the results also supported the DSM-5 model. Overall, the results demonstrate that the German version of the CAPS-5 is a psychometrically sound measure.

Psychometric properties of the Spanish version of the Adolescent Stress Questionnaire (ASQ-S).

PubMed

Lima, Juan F; Alarcón, Rafael; Escobar, Milagros; Fernández-Baena, F Javier; Muñoz, Ángela M; Blanca, María J

2017-10-01

The aim of this study was to develop a Spanish version of the Adolescent Stress Questionnaire and to examine its psychometric properties: factor structure, measurement invariance across samples, reliability, and concurrent validity. Participants consisted of 1,560 Spanish students between 12 and 18 years of age. The results support a structure based on 10 first-order factors (corresponding to stressors on the dimensions Home Life, School Performance, School Attendance, Romantic Relationships, Peer Pressure, Teacher Interaction, Future Uncertainty, School/Leisure Conflict, Financial Pressure, and Emerging Adult Responsibility) and 1 second-order factor that subsumes the first-order factors. This model was selected for measurement invariance testing because it showed good fit indexes and was more parsimonious than the first-order factor model. This structure was replicated across 2 independent samples from the same population, as well as across 3 age groups (early, middle, and late adolescence), showing acceptable fit for all groups. Internal consistency and test-retest reliability were adequate. Evidence of concurrent validity was provided by positive associations with measures of stress manifestations, anxiety, and depression, and by a negative association with life satisfaction. The results indicate that the Spanish version of the Adolescent Stress Questionnaire is a suitable tool for assessing stressors in Spanish adolescents. (PsycINFO Database Record (c) 2017 APA, all rights reserved).

Percolation on fitness landscapes: effects of correlation, phenotype, and incompatibilities

PubMed Central

Gravner, Janko; Pitman, Damien; Gavrilets, Sergey

2009-01-01

We study how correlations in the random fitness assignment may affect the structure of fitness landscapes, in three classes of fitness models. The first is a phenotype space in which individuals are characterized by a large number n of continuously varying traits. In a simple model of random fitness assignment, viable phenotypes are likely to form a giant connected cluster percolating throughout the phenotype space provided the viability probability is larger than 1/2n. The second model explicitly describes genotype-to-phenotype and phenotype-to-fitness maps, allows for neutrality at both phenotype and fitness levels, and results in a fitness landscape with tunable correlation length. Here, phenotypic neutrality and correlation between fitnesses can reduce the percolation threshold, and correlations at the point of phase transition between local and global are most conducive to the formation of the giant cluster. In the third class of models, particular combinations of alleles or values of phenotypic characters are “incompatible” in the sense that the resulting genotypes or phenotypes have zero fitness. This setting can be viewed as a generalization of the canonical Bateson-Dobzhansky-Muller model of speciation and is related to K- SAT problems, prominent in computer science. We analyze the conditions for the existence of viable genotypes, their number, as well as the structure and the number of connected clusters of viable genotypes. We show that analysis based on expected values can easily lead to wrong conclusions, especially when fitness correlations are strong. We focus on pairwise incompatibilities between diallelic loci, but we also address multiple alleles, complex incompatibilities, and continuous phenotype spaces. In the case of diallelic loci, the number of clusters is stochastically bounded and each cluster contains a very large sub-cube. Finally, we demonstrate that the discrete NK model shares some signature properties of models with high correlations. PMID:17692873

An evaluation of the structural validity of the shoulder pain and disability index (SPADI) using the Rasch model.

PubMed

Jerosch-Herold, Christina; Chester, Rachel; Shepstone, Lee; Vincent, Joshua I; MacDermid, Joy C

2018-02-01

The shoulder pain and disability index (SPADI) has been extensively evaluated for its psychometric properties using classical test theory (CTT). The purpose of this study was to evaluate its structural validity using Rasch model analysis. Responses to the SPADI from 1030 patients referred for physiotherapy with shoulder pain and enrolled in a prospective cohort study were available for Rasch model analysis. Overall fit, individual person and item fit, response format, dependence, unidimensionality, targeting, reliability and differential item functioning (DIF) were examined. The SPADI pain subscale initially demonstrated a misfit due to DIF by age and gender. After iterative analysis it showed good fit to the Rasch model with acceptable targeting and unidimensionality (overall fit Chi-square statistic 57.2, p = 0.1; mean item fit residual 0.19 (1.5) and mean person fit residual 0.44 (1.1); person separation index (PSI) of 0.83. The disability subscale however shows significant misfit due to uniform DIF even after iterative analyses were used to explore different solutions to the sources of misfit (overall fit (Chi-square statistic 57.2, p = 0.1); mean item fit residual 0.54 (1.26) and mean person fit residual 0.38 (1.0); PSI 0.84). Rasch Model analysis of the SPADI has identified some strengths and limitations not previously observed using CTT methods. The SPADI should be treated as two separate subscales. The SPADI is a widely used outcome measure in clinical practice and research; however, the scores derived from it must be interpreted with caution. The pain subscale fits the Rasch model expectations well. The disability subscale does not fit the Rasch model and its current format does not meet the criteria for true interval-level measurement required for use as a primary endpoint in clinical trials. Clinicians should therefore exercise caution when interpreting score changes on the disability subscale and attempt to compare their scores to age- and sex-stratified data.

Exploring the spatial variability of soil properties in an Alfisol Catena

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

Rosemary, F.; Vitharana, U. W. A.; Indraratne, S. P.

Detailed digital soil maps showing the spatial heterogeneity of soil properties consistent with the landscape are required for site-specific management of plant nutrients, land use planning and process-based environmental modeling. We characterized the short-scale spatial heterogeneity of soil properties in an Alfisol catena in a tropical landscape of Sri Lanka. The impact of different land-uses (paddy, vegetable and un-cultivated) was examined to assess the impact of anthropogenic activities on the variability of soil properties at the catenary level. Conditioned Latin hypercube sampling was used to collect 58 geo-referenced topsoil samples (0–30 cm) from the study area. Soil samples were analyzedmore » for pH, electrical conductivity (EC), organic carbon (OC), cation exchange capacity (CEC) and texture. The spatial correlation between soil properties was analyzed by computing crossvariograms and subsequent fitting of theoretical model. Spatial distribution maps were developed using ordinary kriging. The range of soil properties, pH: 4.3–7.9; EC: 0.01–0.18 dS m –1 ; OC: 0.1–1.37%; CEC: 0.44– 11.51 cmol (+) kg –1 ; clay: 1.5–25% and sand: 59.1–84.4% and their coefficient of variations indicated a large variability in the study area. Electrical conductivity and pH showed a strong spatial correlation which was reflected by the cross-variogram close to the hull of the perfect correlation. Moreover, cross-variograms calculated for EC and Clay, CEC and OC, CEC and clay and CEC and pH indicated weak positive spatial correlation between these properties. Relative nugget effect (RNE) calculated from variograms showed strongly structured spatial variability for pH, EC and sand content (RNE < 25%) while CEC, organic carbon and clay content showed moderately structured spatial variability (25% < RNE < 75%). Spatial dependencies for examined soil properties ranged from 48 to 984 m. The mixed effects model fitting followed by Tukey's post-hoc test showed significant effect of land use on the spatial variability of EC. Our study revealed a structured variability of topsoil properties in the selected tropical Alfisol catena. Except for EC, observed variability was not modified by the land uses. Investigated soil properties showed distinct spatial structures at different scales and magnitudes of strength. Our results will be useful for digital soil mapping, site specific management of soil properties, developing appropriate land use plans and quantifying anthropogenic impacts on the soil system.« less

Maternal Antenatal Attachment Scale (MAAS): adaptation to Spanish and proposal for a brief version of 12 items.

PubMed

Navarro-Aresti, Lucía; Iraurgi, Ioseba; Iriarte, Leire; Martínez-Pampliega, Ana

2016-02-01

The psychometric properties of the adapted Spanish version of the Maternal Antenatal Attachment Scale were examined. The main goal was to investigate the reliability and construct validity of the conceptual structure of Condon's proposal. Five hundred twenty-five pregnant women, attending maternal education classes in Bizkaia (Spain), answered the translated and back-translated version of the Maternal Antenatal Attachment Scale. This scale comprises 19 items with five answer choices divided into two subscales: quality of attachment and intensity of attachment. Participants also answered a questionnaire about the reproductive history that was developed ad hoc for the present study. The Spanish adaptation of the Maternal Antenatal Attachment Scale final version comprises 12 items: seven items have been removed due to their inadequate psychometric properties. Internal consistency of the inventory is moderate-high (.73) and it ranges from .68 (intensity of attachment) to .75 (quality of attachment) for the dimensions. Three alternative structural models were proven using a confirmatory factor analysis. Lastly, the two-related-factor model was chosen, as it obtained suitable fit indexes (χ (2) = 102.28; p < .001; goodness-of-fit index (GFI) = .92; comparative fit index (CFI) = .95; root mean square error of approximation (RMSEA) = .042, 90 % CI [.030-.054]). Due to its adequate psychometric properties, the Spanish version of the Maternal Antenatal Attachment Scale can be proposed as a suitable instrument for the purpose of measuring antenatal attachment. The study of antenatal attachment helps to detect possible difficulties for the mother in establishing an affective relationship with the foetus. This may affect the foetus growth, delivery and the future mother-child relationship.

Measuring self-concept among African-Americans: validating the factor structure of the self-perception profile for adolescents.

PubMed

Powell-Young, Yolanda M; Spruill, Ida J

2011-12-01

The purpose of this investigation was to examine the reliability and factor structure of the Harter Self-Perception Profile for Adolescents (SPPA) with African-Americans. While the SPPA has demonstrated strong psychometric properties with European-Americans, limited information exists with African-Americans. Three hundred and ten (N = 310) female adolescents, from 14 through 18 years of age, completed the SPPA. Estimations of internal consistency reliability with Cronbach's alpha (alpha), item suitability with Pearson (gamma) correlations, and evaluation of factor structure fit utilizing principle axis extraction with oblimin (oblique) rotation were conducted. When compared with Harter's normative data, psychometric properties of the SPPA varied significantly with the current sample. Findings suggested cautious interpretation of data generated with demographically similar cohorts. Further study is warranted to ascertain the factor structure that is most relevant for use with African-American adolescents.

JWST ISIM Distortion Analysis Challenge

NASA Technical Reports Server (NTRS)

Cifie, Emmanuel; Matzinger, Liz; Kuhn, Jonathan; Fan, Terry

2004-01-01

Very tight distortion requirements are imposed on the JWST's ISM structure due to the sensitivity of the telescope's mirror segment and science instrument positioning. The ISIM structure is a three dimensional truss with asymmetric gusseting and metal fittings. One of the primary challenges for ISIM's analysis team is predicting the thermal distortion of the structure both from the bulk cooldown from ambient to cryo, and the smaller temperature changes within the cryogenic operating environment. As a first cut to estimate thermal distortions, a finite element model of bar elements was created. Elements representing joint areas and metal fittings use effective properties that match the behavior of the stack-up of the composite tube, gusset and adhesive under mechanical and thermal loads. These properties were derived by matching tip deflections of a solid model simplified T-joint. Because of the structure s asymmetric gusseting, this effective property model is a first attempt at predicting rotations that cannot be captured with a smeared CTE approach. In addition to the finite element analysis, several first order calculations have been performed to gauge the feasibility of the material design. Because of the stringent thermal distortion requirements at cryogenic temperatures, a composite tube material with near zero or negative CTE is required. A preliminary hand analysis of the contribution of the various components along the distortion path between FGS and the other instruments, neglecting second order effects were examined. A plot of bounding tube longitudinal and transverse CTEs for thermal stability requirements was generated to help determine the feasibility of meeting these requirements. This analysis is a work in progress en route to a large degree of freedom hi-fidelity FEA model for distortion analysis. Methods of model reduction, such as superelements, are currently being investigated.

The Influence of Growth Temperature on Sb Incorporation in InAsSb, and the Temperature-dependent Impact of Bi Surfactants

DTIC Science & Technology

2014-01-01

resolution X - ray diffraction (XRD) were collected for all samples, and reciprocal space maps (RSMs) were collected from selected samples. The complete data...exposure. The lines represent the model fit. 19 13 Figure 1. Triple axis x - ray diffraction from the bi-layered InAsSb structures grown on GaSb at...Applied Physics, Structural properties of bismuth‐bearing semiconductor alloys, 63 (1988) 107. 18 12 Figure Captions Figure 1. Triple axis x - ray

Effect of the KOH chemical treatment on the optical and photocatalytic properties of BiVO4 thin films

NASA Astrophysics Data System (ADS)

Mirabal-Rojas, R.; Depablos-Rivera, O.; Thalluri, S. M.; Medina, J. C.; Bizarro, M.; Perez-Alvarez, J.; Rodil, S. E.; Zeinert, A.

2016-04-01

In this work, we present the structural, optical and photocatalytic properties of BiVO4 thin films produced by a dual-magnetron sputtering process using both Bi2O3 (α-phase, 99.98 % purity) and V (99.9 % purity) targets under Ar/O2 atmosphere with a ratio of 18:2. The films were deposited varying the power applied to the targets to obtain stoichiometric films, and the monoclinic structure was achieved by post-deposition annealing. The dual process was chosen to better control the Bi/V ratio since Bi and V have very different sputtering yields. In particular, the influence of a chemical treatment using potassium hydroxide (KOH) on the optical properties and different dye discolorations (acid blue 113 and methyl orange) is discussed. The optical properties were studied by reflectance and transmittance spectroscopy, where the spectra were fitted to obtain the refractive index dispersion and the optical band gap of the BiVO4 as a function of the film structure, as determined by X-ray diffraction and Raman spectroscopy.

Predictive analysis of the influence of the chemical composition and pre-processing regimen on structural properties of steel alloys using machine learning techniques

NASA Astrophysics Data System (ADS)

Krishnamurthy, Narayanan; Maddali, Siddharth; Romanov, Vyacheslav; Hawk, Jeffrey

We present some structural properties of multi-component steel alloys as predicted by a random forest machine-learning model. These non-parametric models are trained on high-dimensional data sets defined by features such as chemical composition, pre-processing temperatures and environmental influences, the latter of which are based upon standardized testing procedures for tensile, creep and rupture properties as defined by the American Society of Testing and Materials (ASTM). We quantify the goodness of fit of these models as well as the inferred relative importance of each of these features, all with a conveniently defined metric and scale. The models are tested with synthetic data points, generated subject to the appropriate mathematical constraints for the various features. By this we highlight possible trends in the increase or degradation of the structural properties with perturbations in the features of importance. This work is presented as part of the Data Science Initiative at the National Energy Technology Laboratory, directed specifically towards the computational design of steel alloys.

Auxiliary field diffusion Monte Carlo calculations of light and medium-mass nuclei with local chiral interactions

NASA Astrophysics Data System (ADS)

Lonardoni, D.; Gandolfi, S.; Lynn, J. E.; Petrie, C.; Carlson, J.; Schmidt, K. E.; Schwenk, A.

2018-04-01

Quantum Monte Carlo methods have recently been employed to study properties of nuclei and infinite matter using local chiral effective-field-theory interactions. In this work, we present a detailed description of the auxiliary field diffusion Monte Carlo algorithm for nuclei in combination with local chiral two- and three-nucleon interactions up to next-to-next-to-leading order. We show results for the binding energy, charge radius, charge form factor, and Coulomb sum rule in nuclei with 3 ≤A ≤16 . Particular attention is devoted to the effect of different operator structures in the three-body force for different cutoffs. The outcomes suggest that local chiral interactions fit to few-body observables give a very good description of the ground-state properties of nuclei up to 16O, with the exception of one fit for the softer cutoff which predicts overbinding in larger nuclei.

Psychometric properties of the Liebowitz Social Anxiety Scale (LSAS) in a longitudinal study of African Americans with anxiety disorders.

PubMed

Beard, Courtney; Rodriguez, Benjamin F; Moitra, Ethan; Sibrava, Nicholas J; Bjornsson, Andri; Weisberg, Risa B; Keller, Martin B

2011-06-01

The Liebowitz Social Anxiety Scale (LSAS) is a widely used measure of social anxiety. However, no study has examined the psychometric properties of the LSAS in an African American sample. The current study examined the LSAS characteristics in 97 African Americans diagnosed with an anxiety disorder. Overall, the original LSAS subscales showed excellent internal consistency and temporal stability. Similar to previous reports, fear and avoidance subscales were so highly correlated that they yielded redundant information. Confirmatory factor analyses for three previously proposed models failed to demonstrate an excellent fit to our data. However, a four-factor model showed minimally acceptable fit. Overall, the LSAS performed similarly in our African American sample as in previous European American samples. Exploratory factor analyses are warranted to determine whether a better factor structure exists for African Americans. Copyright © 2011 Elsevier Ltd. All rights reserved.

Effect of native oxide layers on copper thin-film tensile properties: A reactive molecular dynamics study

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

Skarlinski, Michael D., E-mail: michael.skarlinski@rochester.edu; Quesnel, David J.; Department of Mechanical Engineering, University of Rochester, Rochester, New York 14627

2015-12-21

Metal-oxide layers are likely to be present on metallic nano-structures due to either environmental exposure during use, or high temperature processing techniques such as annealing. It is well known that nano-structured metals have vastly different mechanical properties from bulk metals; however, difficulties in modeling the transition between metallic and ionic bonding have prevented the computational investigation of the effects of oxide surface layers. Newly developed charge-optimized many body [Liang et al., Mater. Sci. Eng., R 74, 255 (2013)] potentials are used to perform fully reactive molecular dynamics simulations which elucidate the effects that metal-oxide layers have on the mechanical propertiesmore » of a copper thin-film. Simulated tensile tests are performed on thin-films while using different strain-rates, temperatures, and oxide thicknesses to evaluate changes in yield stress, modulus, and failure mechanisms. Findings indicate that copper-thin film mechanical properties are strongly affected by native oxide layers. The formed oxide layers have an amorphous structure with lower Cu-O bond-densities than bulk CuO, and a mixture of Cu{sub 2}O and CuO charge character. It is found that oxidation will cause modifications to the strain response of the elastic modulii, producing a stiffened modulii at low temperatures (<75 K) and low strain values (<5%), and a softened modulii at higher temperatures. While under strain, structural reorganization within the oxide layers facilitates brittle yielding through nucleation of defects across the oxide/metal interface. The oxide-free copper thin-film yielding mechanism is found to be a tensile-axis reorientation and grain creation. The oxide layers change the observed yielding mechanism, allowing for the inner copper thin-film to sustain an FCC-to-BCC transition during yielding. The mechanical properties are fit to a thermodynamic model based on classical nucleation theory. The fit implies that the oxidation of the films reduces the activation volume for yielding.« less

Constructing diabatic representations using adiabatic and approximate diabatic data--Coping with diabolical singularities.

PubMed

Zhu, Xiaolei; Yarkony, David R

2016-01-28

We have recently introduced a diabatization scheme, which simultaneously fits and diabatizes adiabatic ab initio electronic wave functions, Zhu and Yarkony J. Chem. Phys. 140, 024112 (2014). The algorithm uses derivative couplings in the defining equations for the diabatic Hamiltonian, H(d), and fits all its matrix elements simultaneously to adiabatic state data. This procedure ultimately provides an accurate, quantifiably diabatic, representation of the adiabatic electronic structure data. However, optimizing the large number of nonlinear parameters in the basis functions and adjusting the number and kind of basis functions from which the fit is built, which provide the essential flexibility, has proved challenging. In this work, we introduce a procedure that combines adiabatic state and diabatic state data to efficiently optimize the nonlinear parameters and basis function expansion. Further, we consider using direct properties based diabatizations to initialize the fitting procedure. To address this issue, we introduce a systematic method for eliminating the debilitating (diabolical) singularities in the defining equations of properties based diabatizations. We exploit the observation that if approximate diabatic data are available, the commonly used approach of fitting each matrix element of H(d) individually provides a starting point (seed) from which convergence of the full H(d) construction algorithm is rapid. The optimization of nonlinear parameters and basis functions and the elimination of debilitating singularities are, respectively, illustrated using the 1,2,3,4(1)A states of phenol and the 1,2(1)A states of NH3, states which are coupled by conical intersections.

Analysis of stratocumulus cloud fields using LANDSAT imagery: Size distributions and spatial separations

NASA Technical Reports Server (NTRS)

Welch, R. M.; Sengupta, S. K.; Chen, D. W.

1990-01-01

Stratocumulus cloud fields in the FIRE IFO region are analyzed using LANDSAT Thematic Mapper imagery. Structural properties such as cloud cell size distribution, cell horizontal aspect ratio, fractional coverage and fractal dimension are determined. It is found that stratocumulus cloud number densities are represented by a power law. Cell horizontal aspect ratio has a tendency to increase at large cell sizes, and cells are bi-fractal in nature. Using LANDSAT Multispectral Scanner imagery for twelve selected stratocumulus scenes acquired during previous years, similar structural characteristics are obtained. Cloud field spatial organization also is analyzed. Nearest-neighbor spacings are fit with a number of functions, with Weibull and Gamma distributions providing the best fits. Poisson tests show that the spatial separations are not random. Second order statistics are used to examine clustering.

Dispersive dielectric and conductive effects in 2D resistor-capacitor networks.

PubMed

Hamou, R F; Macdonald, J R; Tuncer, E

2009-01-14

How to predict and better understand the effective properties of disordered material mixtures has been a long-standing problem in different research fields, especially in condensed matter physics. In order to address this subject and achieve a better understanding of the frequency-dependent properties of these systems, a large 2D L × L square structure of resistors and capacitors was used to calculate the immittance response of a network formed by random filling of binary conductor/insulator phases with 1000 Ω resistors and 10 nF capacitors. The effects of percolating clusters on the immittance response were studied statistically through the generation of 10 000 different random network samples at the percolation threshold. The scattering of the imaginary part of the immittance near the dc limit shows a clear separation between the responses of percolating and non-percolating samples, with the gap between their distributions dependent on both network size and applied frequency. These results could be used to monitor connectivity in composite materials. The effects of the content and structure of the percolating path on the nature of the observed dispersion were investigated, with special attention paid to the geometrical fractal concept of the backbone and its influence on the behavior of relaxation-time distributions. For three different resistor-capacitor proportions, the appropriateness of many fitting models was investigated for modeling and analyzing individual resistor-capacitor network dispersed frequency responses using complex-nonlinear-least-squares fitting. Several remarkable new features were identified, including a useful duality relationship and the need for composite fitting models rather than either a simple power law or a single Davidson-Cole one. Good fits of data for fully percolating random networks required two dispersive fitting models in parallel or series, with a cutoff at short times of the distribution of relaxation times of one of them. In addition, such fits surprisingly led to cutoff parameters, including a primitive relaxation or crossover time, with estimated values comparable to those found for real dispersive materials.

Comparison of Magnetic Properties in a Magnetic Cloud and Its Solar Source on 2013 April 11-14

NASA Astrophysics Data System (ADS)

Vemareddy, P.; Möstl, C.; Amerstorfer, T.; Mishra, W.; Farrugia, C.; Leitner, M.

2016-09-01

In the context of the Sun-Earth connection of coronal mass ejections and magnetic flux ropes (MFRs), we studied the solar active region (AR) and the magnetic properties of magnetic cloud (MC) event during 2013 April 14-15. We use in situ observations from the Advanced Composition Explorer and source AR measurements from the Solar Dynamics Observatory. The MCs magnetic structure is reconstructed from the Grad-Shafranov method, which reveals a northern component of the axial field with left handed helicity. The MC invariant axis is highly inclined to the ecliptic plane pointing northward and is rotated by 117° with respect to the source region PIL. The net axial flux and current in the MC are comparatively higher than from the source region. Linear force-free alpha distribution (10-7-10-6 m-1) at the sigmoid leg matches the range of twist number in the MC of 1-2 au MFR. The MFR is nonlinear force-free with decreasing twist from the axis (9 turns/au) toward the edge. Therefore, a Gold-Hoyle (GH) configuration, assuming a constant twist, is more consistent with the MC structure than the Lundquist configuration of increasing twist from the axis to boundary. As an indication of that, the GH configuration yields a better fitting to the global trend of in situ magnetic field components, in terms of rms, than the Lundquist model. These cylindrical configurations improved the MC fitting results when the effect of self-similar expansion of MFR was considered. For such twisting behavior, this study suggests an alternative fitting procedure to better characterize the MC magnetic structure and its source region links.

COMPARISON OF MAGNETIC PROPERTIES IN A MAGNETIC CLOUD AND ITS SOLAR SOURCE ON 2013 APRIL 11–14

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

Vemareddy, P.; Möstl, C.; Amerstorfer, T.

2016-09-01

In the context of the Sun–Earth connection of coronal mass ejections and magnetic flux ropes (MFRs), we studied the solar active region (AR) and the magnetic properties of magnetic cloud (MC) event during 2013 April 14–15. We use in situ observations from the Advanced Composition Explorer and source AR measurements from the Solar Dynamics Observatory . The MCs magnetic structure is reconstructed from the Grad–Shafranov method, which reveals a northern component of the axial field with left handed helicity. The MC invariant axis is highly inclined to the ecliptic plane pointing northward and is rotated by 117° with respect tomore » the source region PIL. The net axial flux and current in the MC are comparatively higher than from the source region. Linear force-free alpha distribution (10{sup −7}–10{sup −6} m{sup −1}) at the sigmoid leg matches the range of twist number in the MC of 1–2 au MFR. The MFR is nonlinear force-free with decreasing twist from the axis (9 turns/au) toward the edge. Therefore, a Gold–Hoyle (GH) configuration, assuming a constant twist, is more consistent with the MC structure than the Lundquist configuration of increasing twist from the axis to boundary. As an indication of that, the GH configuration yields a better fitting to the global trend of in situ magnetic field components, in terms of rms, than the Lundquist model. These cylindrical configurations improved the MC fitting results when the effect of self-similar expansion of MFR was considered. For such twisting behavior, this study suggests an alternative fitting procedure to better characterize the MC magnetic structure and its source region links.« less

Durability predictions of adhesively bonded composite structures using accelerated characterization methods

NASA Technical Reports Server (NTRS)

Brinson, H. F.

1985-01-01

The utilization of adhesive bonding for composite structures is briefly assessed. The need for a method to determine damage initiation and propagation for such joints is outlined. Methods currently in use to analyze both adhesive joints and fiber reinforced plastics is mentioned and it is indicated that all methods require the input of the mechanical properties of the polymeric adhesive and composite matrix material. The mechanical properties of polymers are indicated to be viscoelastic and sensitive to environmental effects. A method to analytically characterize environmentally dependent linear and nonlinear viscoelastic properties is given. It is indicated that the methodology can be used to extrapolate short term data to long term design lifetimes. That is, the method can be used for long term durability predictions. Experimental results for near adhesive resins, polymers used as composite matrices and unidirectional composite laminates is given. The data is fitted well with the analytical durability methodology. Finally, suggestions are outlined for the development of an analytical methodology for the durability predictions of adhesively bonded composite structures.

Quantification of uncertainty in first-principles predicted mechanical properties of solids: Application to solid ion conductors

NASA Astrophysics Data System (ADS)

Ahmad, Zeeshan; Viswanathan, Venkatasubramanian

2016-08-01

Computationally-guided material discovery is being increasingly employed using a descriptor-based screening through the calculation of a few properties of interest. A precise understanding of the uncertainty associated with first-principles density functional theory calculated property values is important for the success of descriptor-based screening. The Bayesian error estimation approach has been built in to several recently developed exchange-correlation functionals, which allows an estimate of the uncertainty associated with properties related to the ground state energy, for example, adsorption energies. Here, we propose a robust and computationally efficient method for quantifying uncertainty in mechanical properties, which depend on the derivatives of the energy. The procedure involves calculating energies around the equilibrium cell volume with different strains and fitting the obtained energies to the corresponding energy-strain relationship. At each strain, we use instead of a single energy, an ensemble of energies, giving us an ensemble of fits and thereby, an ensemble of mechanical properties associated with each fit, whose spread can be used to quantify its uncertainty. The generation of ensemble of energies is only a post-processing step involving a perturbation of parameters of the exchange-correlation functional and solving for the energy non-self-consistently. The proposed method is computationally efficient and provides a more robust uncertainty estimate compared to the approach of self-consistent calculations employing several different exchange-correlation functionals. We demonstrate the method by calculating the uncertainty bounds for several materials belonging to different classes and having different structures using the developed method. We show that the calculated uncertainty bounds the property values obtained using three different GGA functionals: PBE, PBEsol, and RPBE. Finally, we apply the approach to calculate the uncertainty associated with the DFT-calculated elastic properties of solid state Li-ion and Na-ion conductors.

Structural and magnetic properties of FeCoC system obtained by mechanical alloying

NASA Astrophysics Data System (ADS)

Rincón Soler, A. I.; Rodríguez Jacobo, R. R.; Medina Barreto, M. H.; Cruz-Muñoz, B.

2017-11-01

Fe96-XCoXC4 (x = 0, 10, 20, 30, 40 at. %) alloys were obtained by mechanical alloying of Fe, C and Co powders using high-energy milling. The structural and magnetic properties of the alloy system were analyzed by X-ray diffraction, Scanning Electron Microscopy (SEM), Vibrating Sample Magnetometer (VSM) and Mössbauer Spectrometry at room temperature. The X-ray diffraction patterns showed a BCC-FeCoC structure phase for all samples, as well as a lattice parameter that slightly decreases with Co content. The saturation magnetization and coercive field were analyzed as a function of Co content. The Mössbauer spectra were fitted with a hyperfine magnetic field distribution showing the ferromagnetic behavior and the disordered character of the samples. The mean hyperfine magnetic field remained nearly constant (358 T) with Co content.

STRUCTURAL PARAMETERS FOR 10 HALO GLOBULAR CLUSTERS IN M33

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

Ma, Jun, E-mail: majun@nao.cas.cn

2015-05-15

In this paper, we present the properties of 10 halo globular clusters (GCs) with luminosities L ≃ 5–7 × 10{sup 5} L{sub ⊙} in the Local Group galaxy M33 using images from the Hubble Space Telescope WFPC2 in the F555W and F814W bands. We obtained the ellipticities, position angles, and surface brightness profiles for each GC. In general, the ellipticities of the M33 sample clusters are similar to those of the M31 clusters. The structural and dynamical parameters are derived by fitting the profiles to three different models combined with mass-to-light ratios (M/L values) from population-synthesis models. The structural parametersmore » include core radii, concentration, half-light radii, and central surface brightness. The dynamical parameters include the integrated cluster mass, integrated binding energy, central surface mass density, and predicted line of sight velocity dispersion at the cluster center. The velocity dispersions of the four clusters predicted here agree well with the observed dispersions by Larsen et al. The results here showed that the majority of the sample halo GCs are better fitted by both the King model and the Wilson model than the Sérsic model. In general, the properties of the clusters in M33, M31, and the Milky Way fall in the same regions of parameter spaces. The tight correlations of cluster properties indicate a “fundamental plane” for clusters, which reflects some universal physical conditions and processes operating at the epoch of cluster formation.« less

Evaluations of the psychometric properties of the Recovery-Stress Questionnaire for Athletes among a sample of young French table tennis players.

PubMed

Martinent, Guillaume; Decret, Jean-Claude; Isoard-Gautheur, Sandrine; Filaire, Edith; Ferrand, Claude

2014-04-01

This study used confirmatory factor analyses (CFAs) among a sample of young French table tennis players to test: (a) original 19-factor structure, (b) 14-factor structure recently suggested in literature, and (c) hierarchical factor structure of the Recovery-Stress Questionnaire for Athletes (RESTQ-Sport). 148 table tennis players completed the RESTQ-Sport and other self-report questionnaires between one to five occasions with a delay of 1 mo. between each completion. Results of CFAs showed: (a) evidence for relative superiority of the original model in comparison to an alternative model recently proposed in literature, (b) a good fit of the data for the 67-item 17-factor model of the RESTQ-Sport, and (c) an acceptable fit of the data for the hierarchical model of the RESTQ-Sport. Correlations between RESTQ-Sport subscales and burnout and motivation subscales also provided evidence for criterion-related validity of the RESTQ-Sport. This study provided support for reliability and validity of the RESTQ-Sport.

Career Decision Self-Efficacy Scale-Short Form: A Rasch Analysis of the Portuguese Version

ERIC Educational Resources Information Center

Miguel, Jose P.; Silva, Jose T.; Prieto, Gerardo

2013-01-01

The present study analyzes the psychometric properties of the Career Decision Self-Efficacy Scale-Short Form (CDSE-SF) in a sample of Portuguese secondary education students using the Rasch model. The results indicate that the 25 items of the CDSE-SF are well fitted to a latent unidimensional structure, as required by Rasch modeling. The response…

Factor Structure and Measurement Invariance of a 10-Item Decisional Balance Scale: Longitudinal and Subgroup Examination within an Adult Diabetic Sample

ERIC Educational Resources Information Center

Pickering, Michael A.; Plotnikoff, Ronald C.

2009-01-01

This study explores the longitudinal and subgroup measurement properties of a 10-item, physical activity decisional balance scale, previously published by Plotnikoff, Blanchard, Hotz, and Rhodes (2001), within a diabetic sample of Canadian adults. Results indicated that a three-factor measurement model consistently improved model fit compared to…

Examining the Factor Structure of the Positive and Negative Affect Schedule (PANAS) in a Multiethnic Sample of Adolescents

ERIC Educational Resources Information Center

Villodas, Feion; Villodas, Miguel T.; Roesch, Scott

2011-01-01

The psychometric properties of the Positive and Negative Affect Schedule were examined in a multiethnic sample of adolescents. Results from confirmatory factor analyses indicated that the original two-factor model did not adequately fit the data. Exploratory factor analyses revealed that four items were not pure markers of the factors. (Contains 1…

An investigation into the psychometric properties of the Hospital Anxiety and Depression Scale in patients with breast cancer

PubMed Central

Rodgers, Jacqui; Martin, Colin R; Morse, Rachel C; Kendell, Kate; Verrill, Mark

2005-01-01

Background To determine the psychometric properties of the Hospital Anxiety and Depression Scale (HADS) in patients with breast cancer and determine the suitability of the instrument for use with this clinical group. Methods A cross-sectional design was used. The study used a pooled data set from three breast cancer clinical groups. The dependent variables were HADS anxiety and depression sub-scale scores. Exploratory and confirmatory factor analyses were conducted on the HADS to determine its psychometric properties in 110 patients with breast cancer. Seven models were tested to determine model fit to the data. Results Both factor analysis methods indicated that three-factor models provided a better fit to the data compared to two-factor (anxiety and depression) models for breast cancer patients. Clark and Watson's three factor tripartite and three factor hierarchical models provided the best fit. Conclusion The underlying factor structure of the HADS in breast cancer patients comprises three distinct, but correlated factors, negative affectivity, autonomic anxiety and anhedonic depression. The clinical utility of the HADS in screening for anxiety and depression in breast cancer patients may be enhanced by using a modified scoring procedure based on a three-factor model of psychological distress. This proposed alternate scoring method involving regressing autonomic anxiety and anhedonic depression factors onto the third factor (negative affectivity) requires further investigation in order to establish its efficacy. PMID:16018801

A material-sparing method for simultaneous determination of true density and powder compaction properties--aspartame as an example.

PubMed

Sun, Changquan Calvin

2006-12-01

True density results for a batch of commercial aspartame are highly variable when helium pycnometry is used. Alternatively, the true density of the problematic aspartame lot was obtained by fitting tablet density versus pressure data. The fitted true density was in excellent agreement with that predicted from single crystal structure. Tablet porosity was calculated from the true density and tablet apparent density. After making the necessary measurements for calculating tablet apparent density, the breaking force of each intact tablet was measured and tensile strength was calculated. With the knowledge of compaction pressure, tablet porosity and tensile strength, powder compaction properties were characterized using tabletability (tensile strength versus pressure), compactibility (tensile strength versus porosity), compressibility (porosity versus pressure) and Heckel analysis. Thus, a wealth of additional information on the compaction properties of the powder was obtained through little added work. A total of approximately 4 g of powder was used in this study. Depending on the size of tablet tooling, tablet thickness and true density, 2-10 g of powder would be sufficient for characterizing most pharmaceutical powders.

Thermal Properties of A Solar Coronal Cavity Observed with the X-Ray Telescope on Hinode

NASA Technical Reports Server (NTRS)

Reeves, Katherine K.; Gibson, Sarah E.; Kucera, Theresa A.; Hudson, Hugh S.; Kano, Ryouhei

2011-01-01

Coronal cavities are voids in coronal emission often observed above high latitude filament channels. Sometimes, these cavities have areas of bright X-ray emission in their centers. In this study, we use data from the X-ray Telescope (XRT) on the Hinode satellite to examine the thermal emission properties of a cavity observed during July 2008 that contains bright X-ray emission in its center. Using ratios of XRT filters, we find evidence for elevated temperatures in the cavity center. The area of elevated temperature evolves from a ring-shaped structure at the beginning of the observation, to an elongated structure two days later, finally appearing as a compact round source four days after the initial observation. We use a morphological model to fit the cavity emission, and find that a uniform structure running through the cavity does not fit the observations well. Instead, the observations are reproduced by modeling several short cylindrical cavity "cores" with different parameters on different days. These changing core parameters may be due to some observed activity heating different parts of the cavity core at different times. We find that core temperatures of 1.75 MK, 1.7 MK and 2.0 MK (for July 19, July 21 and July 23, respectively) in the model lead to structures that are consistent with the data, and that line-of-sight effects serve to lower the effective temperature derived from the filter ratio.

β-connectin studies by small-angle x-ray scattering and single-molecule force spectroscopy by atomic force microscopy

NASA Astrophysics Data System (ADS)

Marchetti, S.; Sbrana, F.; Toscano, A.; Fratini, E.; Carlà, M.; Vassalli, M.; Tiribilli, B.; Pacini, A.; Gambi, C. M. C.

2011-05-01

The three-dimensional structure and the mechanical properties of a β-connectin fragment from human cardiac muscle, belonging to the I band, from I27 to I34, were investigated by small-angle x-ray scattering (SAXS) and single-molecule force spectroscopy (SMFS). This molecule presents an entropic elasticity behavior, associated to globular domain unfolding, that has been widely studied in the last 10 years. In addition, atomic force microscopy based SMFS experiments suggest that this molecule has an additional elastic regime, for low forces, probably associated to tertiary structure remodeling. From a structural point of view, this behavior is a mark of the fact that the eight domains in the I27-I34 fragment are not independent and they organize in solution, assuming a well-defined three-dimensional structure. This hypothesis has been confirmed by SAXS scattering, both on a diluted and a concentrated sample. Two different models were used to fit the SAXS curves: one assuming a globular shape and one corresponding to an elongated conformation, both coupled with a Coulomb repulsion potential to take into account the protein-protein interaction. Due to the predominance of the structure factor, the effective shape of the protein in solution could not be clearly disclosed. By performing SMFS by atomic force microscopy, mechanical unfolding properties were investigated. Typical sawtooth profiles were obtained and the rupture force of each unfolding domain was estimated. By fitting a wormlike chain model to each peak of the sawtooth profile, the entropic elasticity of octamer was described.

Investigating the Differential Emission Measure and Energetics of Microflares with Combined SDO/AIA and RHESSI Observations

NASA Technical Reports Server (NTRS)

Inglis, A. R.; Christe, S.

2014-01-01

An important question in solar physics is whether solar microflares, the smallest currently observable flare events in X-rays, possess the same energetic properties as large flares. Recent surveys have suggested that microflares may be less efficient particle accelerators than large flares, and hence contribute less non-thermal energy, which may have implications for coronal heating mechanisms. We therefore explore the energetic properties of microflares by combining EUV and X-ray measurements. We present forward-fitting differential emission measure (DEM) analysis of 10 microflares. The fitting is constrained by combining, for the first time, high-temperature Reuven Ramaty High Energy Solar Spectroscopic Imager (RHESSI) observations and flux data from the Solar Dynamics Observatory (SDO) Atmospheric Imaging Assembly (AIA). Two fitting models are tested for the DEM; a Gaussian distribution and a uniform DEM profile. A Gaussian fit proved unable to explain the observations for any of the studied microflares. However, 8 of 10 events studied were reasonably fit by a uniform DEM profile. Hence microflare plasma can be considered to be significantly multi-thermal, and may not be significantly peaked or contain resolvable fine structure, within the uncertainties of the observational instruments. The thermal and non-thermal energy is estimated for each microflare, comparing the energy budget with an isothermal plasma assumption. From the multi-thermal fits the minimum non-thermal energy content was found to average approximately 30% of the estimated thermal energy. By comparison, under an isothermal model the non-thermal and thermal energy estimates were generally comparable. Hence, multi-thermal plasma is an important consideration for solar microflares that substantially alters their thermal and non-thermal energy content.

[Psychometric properties of the third version of family adaptability and cohesion evaluation scales (FACES-III): a study of peruvian adolescents].

PubMed

Bazo-Alvarez, Juan Carlos; Bazo-Alvarez, Oscar Alfredo; Aguila, Jeins; Peralta, Frank; Mormontoy, Wilfredo; Bennett, Ian M

2016-01-01

Our aim was to evaluate the psychometric properties of the FACES-III among Peruvian high school students. This is a psychometric cross-sectional study. A probabilistic sampling was applied, defined by three stages: stratum one (school), stratum two (grade) and cluster (section). The participants were 910 adolescent students of both sexes, between 11 and 18 years of age. The instrument was also the object of study: the Olson's FACES-III. The analysis included a review of the structure / construct validity of the measure by factor analysis and assessment of internal consistency (reliability). The real-cohesion scale had moderately high reliability (Ω=.85) while the real-flexibility scale had moderate reliability (Ω=.74). The reliability found for the ideal-cohesion was moderately high (Ω=.89) like for the scale of ideal-flexibility (Ω=.86). Construct validity was confirmed by the goodness of fit of a two factor model (cohesion and flexibility) with 10 items each [Adjusted goodness of fit index (AGFI) = 0.96; Expected Cross Validation Index (ECVI) = 0.87; Normed fit index (NFI) = 0.93; Goodness of fit index (GFI) = 0.97; Root mean square error of approximation (RMSEA) = 0.06]. FACES-III has sufficient reliability and validity to be used in Peruvian adolescents for the purpose of group or individual assessment.

Psychometric properties of Positive and Negative Affect Schedule (PANAS) original and short forms in an African American community sample.

PubMed

Merz, Erin L; Malcarne, Vanessa L; Roesch, Scott C; Ko, Celine M; Emerson, Marc; Roma, Vincenzo G; Sadler, Georgia Robins

2013-12-01

The Positive and Negative Affect Schedule (PANAS) has been widely used as a self-report measure of affect in community and clinical contexts. However, evaluations of the psychometric properties of PANAS scores have been limited in diverse ethnic groups. Several short forms of the PANAS have also been proposed, but very little is known about the psychometric properties of these versions. The present study investigated the psychometric properties, including the factor structure of the original PANAS and two short forms in an African American community sample (N=239). Descriptive, internal consistency reliability, factorial validity, and measurement invariance analyses were conducted. All PANAS subscales from the original and short forms had adequate internal consistency. For the original PANAS, the model specifying three correlated factors (Positive Affect, Afraid, Upset) with correlated uniquenesses from redundant items provided the best fit to the data. However, the two-factor model (Positive Affect, Negative Affect) with correlated uniquenesses was also supported. For both short forms, the two-factor model with correlated uniquenesses fit the data best. Factors from all forms were generally invariant across age and gender, although there was some minor invariance at the item level. Participants were from a limited geographic area and one ethnic group. Indicators of anxiety, depression, and cultural characteristics were not measured. The factor structure was replicated, suggesting no immediate concerns regarding the valid interpretation of PANAS scores. The results support the reliability and validity of the PANAS and its short forms for use among African Americans. © 2013 Elsevier B.V. All rights reserved.

Investigation of structural and luminescent properties of Ce{sup 3+}/Mn{sup 2+} ions-doped Ca{sub 5}(PO{sub 4}){sub 3}F

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

Zhang, Lei; Fu, Zuoling, E-mail: zlfu@jlu.edu.cn; Wu, Zhijian

Graphical abstract: The structural and luminescent properties FAP: Ce{sup 3+} and FAP: Ce{sup 3+}, Mn{sup 2+} were investigated in detail by the spectral measurement and theoretical calculation. The emission of Ce{sup 3+} is fitted by two Gaussian functions dashed lines in wavenumber to further confirm the Ce{sup 3+} ion simultaneously occupy the 4f and 6h sites Ca{sub 5}(PO{sub 4})F host. - Highlights: • A simple hydrothermal method has been used to prepare Ca{sub 5}(PO{sub 4}){sub 3}F: Ce{sup 3+}, Mn{sup 2+} powders with structural and luminescent analysis. • The emission of Ce{sup 3+} is fitted by two Gaussian functions to confirmmore » the Ce{sup 3+} ion simultaneously to occupy the 4f and 6h sites in Ca{sub 5}(PO{sub 4}){sub 3}F host. • Due to an efficient energy transfer, the existence of Ce{sup 3+} (sensitizer) can dramatically enhance the green emission of Mn{sup 2+} (activator) in co-doped samples. - Abstract: Ce{sup 3+}/Mn{sup 2+} ions-doped oxyapatite calcium fluorapatite [Ca{sub 5}(PO{sub 4}){sub 3}F, FAP] has been successfully synthesized by a facile one-step hydrothermal method. The luminescent properties of Ce{sup 3+}- and Ce{sup 3+}/Mn{sup 2+}- activated FAP phosphors were investigated using the photoluminescence (PL) and photoluminescence excitation (PLE) spectra. The emission of Ce{sup 3+} was fitted by two Gaussian functions with dashed lines in wavenumber to confirm the Ce{sup 3+} ion simultaneously to occupy the 4f and 6h sites in Ca{sub 5}(PO{sub 4}){sub 3}F host, which was consistent with the calculated results of crystal field based on chemical bond theory. In addition, the existence of Ce{sup 3+} (sensitizer) can dramatically enhance the green emission of Mn{sup 2+} (activator) in Ce{sup 3+}/Mn{sup 2+} ions co-doped samples due to an efficient energy transfer from Ce{sup 3+} to Mn{sup 2+}. All of these results could help us understand the site assignments and optical properties of the rare earth ions doped in hexagonal Ca{sub 5}(PO{sub 4}){sub 3}F.« less

The genetic code as a periodic table: algebraic aspects.

PubMed

Bashford, J D; Jarvis, P D

2000-01-01

The systematics of indices of physico-chemical properties of codons and amino acids across the genetic code are examined. Using a simple numerical labelling scheme for nucleic acid bases, A=(-1,0), C=(0,-1), G=(0,1), U=(1,0), data can be fitted as low order polynomials of the six coordinates in the 64-dimensional codon weight space. The work confirms and extends the recent studies by Siemion et al. (1995. BioSystems 36, 231-238) of the conformational parameters. Fundamental patterns in the data such as codon periodicities, and related harmonics and reflection symmetries, are here associated with the structure of the set of basis monomials chosen for fitting. Results are plotted using the Siemion one-step mutation ring scheme, and variants thereof. The connections between the present work, and recent studies of the genetic code structure using dynamical symmetry algebras, are pointed out.

Optimization of a Nucleic Acids united-RESidue 2-Point model (NARES-2P) with a maximum-likelihood approach

NASA Astrophysics Data System (ADS)

He, Yi; Liwo, Adam; Scheraga, Harold A.

2015-12-01

Coarse-grained models are useful tools to investigate the structural and thermodynamic properties of biomolecules. They are obtained by merging several atoms into one interaction site. Such simplified models try to capture as much as possible information of the original biomolecular system in all-atom representation but the resulting parameters of these coarse-grained force fields still need further optimization. In this paper, a force field optimization method, which is based on maximum-likelihood fitting of the simulated to the experimental conformational ensembles and least-squares fitting of the simulated to the experimental heat-capacity curves, is applied to optimize the Nucleic Acid united-RESidue 2-point (NARES-2P) model for coarse-grained simulations of nucleic acids recently developed in our laboratory. The optimized NARES-2P force field reproduces the structural and thermodynamic data of small DNA molecules much better than the original force field.

Individual differences in processing styles: validity of the Rational-Experiential Inventory.

PubMed

Björklund, Fredrik; Bäckström, Martin

2008-10-01

In Study 1 (N= 203) the factor structure of a Swedish translation of Pacini and Epstein's Rational-Experiential Inventory (REI-40) was investigated using confirmatory factor analysis. The hypothesized model with rationality and experientiality as orthogonal factors had satisfactory fit to the data, significantly better than alternative models (with two correlated factors or a single factor). Inclusion of "ability" and "favorability" subscales for rationality and experientiality increased fit further. It was concluded that the structural validity of the REI is adequate. In Study 2 (N= 72) the REI-factors were shown to have theoretically meaningful correlations to other personality traits, indicating convergent and discriminant validity. Finally, scores on the rationality scale were negatively related to risky choice framing effects in Kahneman and Tversky's Asian disease task, indicating concurrent validity. On the basis of these findings it was concluded that the test has satisfactory psychometric properties.

A modeling framework for deriving the structural and functional architecture of a short-term memory microcircuit.

PubMed

Fisher, Dimitry; Olasagasti, Itsaso; Tank, David W; Aksay, Emre R F; Goldman, Mark S

2013-09-04

Although many studies have identified neural correlates of memory, relatively little is known about the circuit properties connecting single-neuron physiology to behavior. Here we developed a modeling framework to bridge this gap and identify circuit interactions capable of maintaining short-term memory. Unlike typical studies that construct a phenomenological model and test whether it reproduces select aspects of neuronal data, we directly fit the synaptic connectivity of an oculomotor memory circuit to a broad range of anatomical, electrophysiological, and behavioral data. Simultaneous fits to all data, combined with sensitivity analyses, revealed complementary roles of synaptic and neuronal recruitment thresholds in providing the nonlinear interactions required to generate the observed circuit behavior. This work provides a methodology for identifying the cellular and synaptic mechanisms underlying short-term memory and demonstrates how the anatomical structure of a circuit may belie its functional organization. Copyright © 2013 Elsevier Inc. All rights reserved.

Frequency response function-based explicit framework for dynamic identification in human-structure systems

NASA Astrophysics Data System (ADS)

Wei, Xiaojun; Živanović, Stana

2018-05-01

The aim of this paper is to propose a novel theoretical framework for dynamic identification in a structure occupied by a single human. The framework enables the prediction of the dynamics of the human-structure system from the known properties of the individual system components, the identification of human body dynamics from the known dynamics of the empty structure and the human-structure system and the identification of the properties of the structure from the known dynamics of the human and the human-structure system. The novelty of the proposed framework is the provision of closed-form solutions in terms of frequency response functions obtained by curve fitting measured data. The advantages of the framework over existing methods are that there is neither need for nonlinear optimisation nor need for spatial/modal models of the empty structure and the human-structure system. In addition, the second-order perturbation method is employed to quantify the effect of uncertainties in human body dynamics on the dynamic identification of the empty structure and the human-structure system. The explicit formulation makes the method computationally efficient and straightforward to use. A series of numerical examples and experiments are provided to illustrate the working of the method.

Modeling the structure of the attitudes and belief scale 2 using CFA and bifactor approaches: Toward the development of an abbreviated version.

PubMed

Hyland, Philip; Shevlin, Mark; Adamson, Gary; Boduszek, Daniel

2014-01-01

The Attitudes and Belief Scale-2 (ABS-2: DiGiuseppe, Leaf, Exner, & Robin, 1988. The development of a measure of rational/irrational thinking. Paper presented at the World Congress of Behavior Therapy, Edinburg, Scotland.) is a 72-item self-report measure of evaluative rational and irrational beliefs widely used in Rational Emotive Behavior Therapy research contexts. However, little psychometric evidence exists regarding the measure's underlying factor structure. Furthermore, given the length of the ABS-2 there is a need for an abbreviated version that can be administered when there are time demands on the researcher, such as in clinical settings. This study sought to examine a series of theoretical models hypothesized to represent the latent structure of the ABS-2 within an alternative models framework using traditional confirmatory factor analysis as well as utilizing a bifactor modeling approach. Furthermore, this study also sought to develop a psychometrically sound abbreviated version of the ABS-2. Three hundred and thirteen (N = 313) active emergency service personnel completed the ABS-2. Results indicated that for each model, the application of bifactor modeling procedures improved model fit statistics, and a novel eight-factor intercorrelated solution was identified as the best fitting model of the ABS-2. However, the observed fit indices failed to satisfy commonly accepted standards. A 24-item abbreviated version was thus constructed and an intercorrelated eight-factor solution yielded satisfactory model fit statistics. Current results support the use of a bifactor modeling approach to determining the factor structure of the ABS-2. Furthermore, results provide empirical support for the psychometric properties of the newly developed abbreviated version.

Fitness Landscapes of Functional RNAs.

PubMed

Kun, Ádám; Szathmáry, Eörs

2015-08-21

The notion of fitness landscapes, a map between genotype and fitness, was proposed more than 80 years ago. For most of this time data was only available for a few alleles, and thus we had only a restricted view of the whole fitness landscape. Recently, advances in genetics and molecular biology allow a more detailed view of them. Here we review experimental and theoretical studies of fitness landscapes of functional RNAs, especially aptamers and ribozymes. We find that RNA structures can be divided into critical structures, connecting structures, neutral structures and forbidden structures. Such characterisation, coupled with theoretical sequence-to-structure predictions, allows us to construct the whole fitness landscape. Fitness landscapes then can be used to study evolution, and in our case the development of the RNA world.

Constructing diabatic representations using adiabatic and approximate diabatic data – Coping with diabolical singularities

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

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

2016-01-28

We have recently introduced a diabatization scheme, which simultaneously fits and diabatizes adiabatic ab initio electronic wave functions, Zhu and Yarkony J. Chem. Phys. 140, 024112 (2014). The algorithm uses derivative couplings in the defining equations for the diabatic Hamiltonian, H{sup d}, and fits all its matrix elements simultaneously to adiabatic state data. This procedure ultimately provides an accurate, quantifiably diabatic, representation of the adiabatic electronic structure data. However, optimizing the large number of nonlinear parameters in the basis functions and adjusting the number and kind of basis functions from which the fit is built, which provide the essential flexibility,more » has proved challenging. In this work, we introduce a procedure that combines adiabatic state and diabatic state data to efficiently optimize the nonlinear parameters and basis function expansion. Further, we consider using direct properties based diabatizations to initialize the fitting procedure. To address this issue, we introduce a systematic method for eliminating the debilitating (diabolical) singularities in the defining equations of properties based diabatizations. We exploit the observation that if approximate diabatic data are available, the commonly used approach of fitting each matrix element of H{sup d} individually provides a starting point (seed) from which convergence of the full H{sup d} construction algorithm is rapid. The optimization of nonlinear parameters and basis functions and the elimination of debilitating singularities are, respectively, illustrated using the 1,2,3,4{sup 1}A states of phenol and the 1,2{sup 1}A states of NH{sub 3}, states which are coupled by conical intersections.« less

Development and psychometric testing of a new geriatric spiritual well-being scale.

PubMed

Dunn, Karen S

2008-09-01

Aims and objectives.  Assess the psychometric properties of a new geriatric spiritual well-being scale (GSWS), specifically designed for older adults. Background.  Religiosity and spiritual wellness must be measured as two distinct concepts to prevent confounding them as synonymous among atheist and agnostic population. Design.  A test-retest survey design was used to estimate the psychometric properties. Methods.  A convenience sample of 138 community-dwelling older adults was drawn from the inner city of Detroit. Data were collected using telephone survey interviews. Data analyses included descriptive statistics, structural equation modelling, reliability analyses, and point-biserial correlations. Results.  The factorial validity of the proposed model was not supported by the data. Fit indices were χ(2)  = 185.98, d.f. = 98, P < 0.00, goodness-of-fit index of 0.85, comparative fit index of 0.87 and root mean error of approximation of 0.08, indicating a mediocre fit. Reliability statistics for the subscales ranged from being poor (0.36) to good (0.84) with an acceptable overall scale alpha of 0.76. Participants' performance stability and criterion-related validity were also supported. Conclusions.  The GSWS is an age-specific assessment tool that was developed specifically to address a population's cultural diversity. Future research endeavors will be to test the psychometric properties of this scale in culturally diverse older adult populations for further instrument development. Relevance to clinical practice.  Nurses need to recognize that agnostics/atheists have spiritual needs that do not include religious beliefs or practices. Thus, assessing patients' religious beliefs and practices prior to assessing spiritual well-being is essential to prevent bias. © 2008 The Author. Journal compilation © 2008 Blackwell Publishing Ltd.

Resolving structural influences on water-retention properties of alluvial deposits

USGS Publications Warehouse

Winfield, K.A.; Nimmo, J.R.; Izbicki, J.A.; Martin, P.M.

2006-01-01

With the goal of improving property-transfer model (PTM) predictions of unsaturated hydraulic properties, we investigated the influence of sedimentary structure, defined as particle arrangement during deposition, on laboratory-measured water retention (water content vs. potential [??(??)]) of 10 undisturbed core samples from alluvial deposits in the western Mojave Desert, California. The samples were classified as having fluvial or debris-flow structure based on observed stratification and measured spread of particle-size distribution. The ??(??) data were fit with the Rossi-Nimmo junction model, representing water retention with three parameters: the maximum water content (??max), the ??-scaling parameter (??o), and the shape parameter (??). We examined trends between these hydraulic parameters and bulk physical properties, both textural - geometric mean, Mg, and geometric standard deviation, ??g, of particle diameter - and structural - bulk density, ??b, the fraction of unfilled pore space at natural saturation, Ae, and porosity-based randomness index, ??s, defined as the excess of total porosity over 0.3. Structural parameters ??s and Ae were greater for fluvial samples, indicating greater structural pore space and a possibly broader pore-size distribution associated with a more systematic arrangement of particles. Multiple linear regression analysis and Mallow's Cp statistic identified combinations of textural and structural parameters for the most useful predictive models: for ??max, including Ae, ??s, and ??g, and for both ??o and ??, including only textural parameters, although use of Ae can somewhat improve ??o predictions. Textural properties can explain most of the sample-to-sample variation in ??(??) independent of deposit type, but inclusion of the simple structural indicators Ae and ??s can improve PTM predictions, especially for the wettest part of the ??(??) curve. ?? Soil Science Society of America.

Structural contingency theory and individual differences: examination of external and internal person-team fit.

PubMed

Hollenbeck, John R; Moon, Henry; Ellis, Aleksander P J; West, Bradley J; Ilgen, Daniel R; Sheppard, Lori; Porter, Christopher O L H; Wagner, John A

2002-06-01

This article develops and tests a structurally based, integrated theory of person-team fit. The theory developed is an extension of structural contingency theory and considers issues of external fit simultaneously with its examination of internal fit at the team level. Results from 80 teams working on an interdependent team task indicate that divisional structures demand high levels of cognitive ability on the part of teammembers. However, the advantages of high cognitive ability in divisional structures are neutralized when there is poor external fit between the structure and the environment. Instead, emotional stability becomes a critical factor among teammembers when a divisional structure is out of alignment with its environment. Individual differences seem to play little or no role in functional structures, regardless of the degree of external fit.

Black Versus Gray T-Shirts: Comparison of Spectrophotometric and Other Biophysical Properties of Physical Fitness Uniforms and Modeled Heat Strain and Thermal Comfort

DTIC Science & Technology

2016-09-01

test method for measuring the thermal insulation of clothing using a heated manikin. 2010. 2. ASTM International. F2370-10 Standard test method for...PROPERTIES OF PHYSICAL FITNESS UNIFORMS AND MODELED HEAT STRAIN AND THERMAL COMFORT DISCLAIMER The opinions or assertions contained herein are the...SHIRTS: COMPARISON OF SPECTROPHOTOMETRIC AND OTHER BIOPHYSICAL PROPERTIES OF PHYSICAL FITNESS UNIFORMS AND MODELED HEAT STRAIN AND THERMAL COMFORT

Child behaviors associated with childhood obesity and parents' self-efficacy to handle them: confirmatory factor analysis of the Lifestyle Behavior Checklist.

PubMed

Ek, Anna; Sorjonen, Kimmo; Nyman, Jonna; Marcus, Claude; Nowicka, Paulina

2015-03-11

The development of family-based programs for child weight management requires an understanding of parents' difficulties in managing children's eating and physical activity behaviors; however, knowledge about the specific behaviors that parents find most difficult to address is still limited. The Lifestyle Behavior Checklist (LBC) is an Australian instrument that assesses parents' perceptions of children's obesity-related behaviors (the Problem scale), and parents' self-efficacy in dealing with these behaviors (the Confidence scale). Our aims were 1) to examine the psychometric properties (the factor structure, internal reliability, construct and discriminative validity) of the LBC in parents of preschoolers in Sweden, using the Child Feeding Questionnaire (CFQ) as a criterion measure, 2) to study associations between the LBC and socio-demographic factors. The LBC and the CFQ (measuring parental feeding practices) were distributed to parents from 25 schools/preschools and to parents starting a childhood obesity intervention. To test the fit of the original four-factor model (misbehavior in relation to food, overeating, emotional correlates of being overweight, physical activity (24 items)) to the data, confirmatory factor analysis (CFA) was performed. Structural equation modelling was used to examine associations between the LBC and the CFQ and socio-demographic factors. In a sample of 478 parents, a five-factor structure proved best fit to data, after excluding 6 items and allowing two pairs of error terms to correlate (TLI = 0.899; CFI = 0.918; RMSEA = 0.042; SRMR = 0.055). The Confidence scale indicated unidimensionality, therefore a hierarchical CFA with 5 first order factors and one second order factor was tested showing good fit. The validity of the LBC was proven by relevant associations with the CFQ and child weight status; parental responses differed depending on child weight status. The Confidence scale was not associated with any child or parent variables. In a large sample of Swedish parents of preschoolers, the LBC showed good psychometric properties, with relevant correlations to similar constructs. A five-factor structure showed best fit to data with moderate to high internal reliability. The LBC was shown to discriminate effectively between parents of normal weight children and parents of overweight/obese children.

Neuronal boost to evolutionary dynamics.

PubMed

de Vladar, Harold P; Szathmáry, Eörs

2015-12-06

Standard evolutionary dynamics is limited by the constraints of the genetic system. A central message of evolutionary neurodynamics is that evolutionary dynamics in the brain can happen in a neuronal niche in real time, despite the fact that neurons do not reproduce. We show that Hebbian learning and structural synaptic plasticity broaden the capacity for informational replication and guided variability provided a neuronally plausible mechanism of replication is in place. The synergy between learning and selection is more efficient than the equivalent search by mutation selection. We also consider asymmetric landscapes and show that the learning weights become correlated with the fitness gradient. That is, the neuronal complexes learn the local properties of the fitness landscape, resulting in the generation of variability directed towards the direction of fitness increase, as if mutations in a genetic pool were drawn such that they would increase reproductive success. Evolution might thus be more efficient within evolved brains than among organisms out in the wild.

A Framework for Cloudy Model Optimization and Database Storage

NASA Astrophysics Data System (ADS)

Calvén, Emilia; Helton, Andrew; Sankrit, Ravi

2018-01-01

We present a framework for producing Cloudy photoionization models of the nebular emission from novae ejecta and storing a subset of the results in SQL database format for later usage. The database can be searched for models best fitting observed spectral line ratios. Additionally, the framework includes an optimization feature that can be used in tandem with the database to search for and improve on models by creating new Cloudy models while, varying the parameters. The database search and optimization can be used to explore the structures of nebulae by deriving their properties from the best-fit models. The goal is to provide the community with a large database of Cloudy photoionization models, generated from parameters reflecting conditions within novae ejecta, that can be easily fitted to observed spectral lines; either by directly accessing the database using the framework code or by usage of a website specifically made for this purpose.

Cross-validating a bidimensional mathematics anxiety scale.

PubMed

Haiyan Bai

2011-03-01

The psychometric properties of a 14-item bidimensional Mathematics Anxiety Scale-Revised (MAS-R) were empirically cross-validated with two independent samples consisting of 647 secondary school students. An exploratory factor analysis on the scale yielded strong construct validity with a clear two-factor structure. The results from a confirmatory factor analysis indicated an excellent model-fit (χ(2) = 98.32, df = 62; normed fit index = .92, comparative fit index = .97; root mean square error of approximation = .04). The internal consistency (.85), test-retest reliability (.71), interfactor correlation (.26, p < .001), and positive discrimination power indicated that MAS-R is a psychometrically reliable and valid instrument for measuring mathematics anxiety. Math anxiety, as measured by MAS-R, correlated negatively with student achievement scores (r = -.38), suggesting that MAS-R may be a useful tool for classroom teachers and other educational personnel tasked with identifying students at risk of reduced math achievement because of anxiety.

VizieR Online Data Catalog: Catalogue of features in the S4G (Herrera-Endoqui+, 2015)

NASA Astrophysics Data System (ADS)

Herrera-Endoqui, M.; Diaz-Garcia, S.; Laurikainen, E.; Salo, H.

2015-08-01

Table 2 contains the properties of bars, ring- and lens-structures in the S4G. Data for bars contains the visual estimated barlength, the maximum ellipticity in the bar region, the visual estimated position angle, and the barlength obtained from the ellipticity maximum. They are given in both the sky plane and the disk plane, the conversion is made using P4 orientation parameters (Salo et al., 2015ApJS..219....4S; Table 1). For bars the disk plane values are given only when a reliable ellipticity maximum was found and the galaxy inclination i<65 deg. For other features the parameters are obtained from fitting ellipses to points tracing the structure. A quality flag for our measurement is also given: 1 indicates a good fit and unambiguously identified feature, 2 indicates a hard to trace feature, 3 indicates an uncertain feature identification (due to high inclination of host galaxy or incomplete feature). Table 3 contains the properties of spiral arms in the S4G. Type of spiral arms, the pitch angle, the inner and the outer radius are given for every spiral segment (see the catalogue web page). The type of spiral arms are taken from Buta et al. (2015ApJS..217...32B, Cat. J/ApJS/217/32): G for grand design, M for multiple, and F for flocculent spiral arms. Our estimation of the quality of the fit is also given (1.0 = good; 2.0 = acceptable). (2 data files).

The PROMIS fatigue item bank has good measurement properties in patients with fibromyalgia and severe fatigue.

PubMed

Yost, Kathleen J; Waller, Niels G; Lee, Minji K; Vincent, Ann

2017-06-01

Efficient management of fibromyalgia (FM) requires precise measurement of FM-specific symptoms. Our objective was to assess the measurement properties of the Patient-Reported Outcome Measurement Information System (PROMIS) fatigue item bank (FIB) in people with FM. We applied classical psychometric and item response theory methods to cross-sectional PROMIS-FIB data from two samples. Data on the clinical FM sample were obtained at a tertiary medical center. Data for the U.S. general population sample were obtained from the PROMIS network. The full 95-item bank was administered to both samples. We investigated dimensionality of the item bank in both samples by separately fitting a bifactor model with two group factors; experience and impact. We assessed measurement invariance between samples, and we explored an alternate factor structure with the normative sample and subsequently confirmed that structure in the clinical sample. Finally, we assessed whether reporting FM subdomain scores added value over reporting a single total score. The item bank was dominated by a general fatigue factor. The fit of the initial bifactor model and evidence of measurement invariance indicated that the same constructs were measured across the samples. An alternative bifactor model with three group factors demonstrated slightly improved fit. Subdomain scores add value over a total score. We demonstrated that the PROMIS-FIB is appropriate for measuring fatigue in clinical samples of FM patients. The construct can be presented by a single score; however, subdomain scores for the three group factors identified in the alternative model may also be reported.

Fluid intelligence and gross structural properties of the cerebral cortex in middle-aged and older adults: A multi-occasion longitudinal study.

PubMed

Yuan, Peng; Voelkle, Manuel C; Raz, Naftali

2018-05-15

According to Parieto-Frontal Integration Theory (P-FIT, Jung and Haier, 2007), individual differences in a circumscribed set of brain regions account for variations in general intelligence (g). The components of g, fluid (Gf) and crystallized (Gc) reasoning, exhibit distinct trajectories of age-related change. Because the brain also ages differentially, we hypothesized that age-related cognitive and neural changes would be coupled. In a sample of healthy middle-aged and older adults, we examined changes in Gf (operationalized by Cattell Culture Fair Test) and Gc (indexed by two vocabulary tests) as well as in structural properties of 19 brain regions. We fitted linear mixed models to the data collected on 73 healthy adults who participated in baseline assessment, with 43 returning for at least one follow-up, and 16 of them contributing four repeated assessments over seven years. We observed age differences as well as longitudinal decline in Gf, contrasted to a lack of age differences and stability in Gc. Cortical thickness and cortical volume exhibited significant age differences and longitudinal declines, which were accelerated in P-FIT regions. Gf (but not Gc) was associated with cortical thickness, but no such relationship was found for cortical volume. Uniformity of cognitive change (lack of reliable individual differences) precluded examination of the coupling between cognitive and brain changes. Cortical shrinkage was greater in high-Gc individuals, whereas in participants with higher Gf cortical volume slower volume shrinkage was observed. Copyright © 2018 Elsevier Inc. All rights reserved.

The IVTANTHERMO-Online database for thermodynamic properties of individual substances with web interface

NASA Astrophysics Data System (ADS)

Belov, G. V.; Dyachkov, S. A.; Levashov, P. R.; Lomonosov, I. V.; Minakov, D. V.; Morozov, I. V.; Sineva, M. A.; Smirnov, V. N.

2018-01-01

The database structure, main features and user interface of an IVTANTHERMO-Online system are reviewed. This system continues the series of the IVTANTHERMO packages developed in JIHT RAS. It includes the database for thermodynamic properties of individual substances and related software for analysis of experimental results, data fitting, calculation and estimation of thermodynamical functions and thermochemistry quantities. In contrast to the previous IVTANTHERMO versions it has a new extensible database design, the client-server architecture, a user-friendly web interface with a number of new features for online and offline data processing.

Mechanical and thermal properties of planetologically important ices

NASA Technical Reports Server (NTRS)

Croft, Steven K.

1987-01-01

Two squences of ice composition were proposed for the icy satellites: a dense nebula model and a solar nebula model. Careful modeling of the structure, composition, and thermal history of satellites composed of these various ices requires quantitative information on the density, compressibility, thermal expansion, heat capacity, and thermal conductivity. Equations of state were fitted to the density data of the molecular ices. The unusual thermal and mechanical properties of the molecular and binary ices suggest a larger range of phenomena than previously anticipated, sufficiently complex perhaps to account for many of the unusual geologic phenomena found on the icy satellites.

Ab initio investigation of the structural and electronic properties of the MgFBrxCl1-x quaternary alloy

NASA Astrophysics Data System (ADS)

Mokhtari, Ali; Alidoosti, Mohammad

2014-11-01

In the present work, we have performed first principles calculations to study the structural and electronic properties of the MgFBrxCl1-x quaternary alloys using the pseudo-potential plane wave approach within the framework of density functional theory. By using the optimized initial parameters, we have obtained the physical quantities such as equilibrium lattice constants a and c, cohesive energy and band gap and then fitted the results by a quadratic expression for all x compositions. The results of bulk modulus exhibit nearly linear concentration dependence (LCD) but other quantities show nonlinear dependence. Finally, we have calculated the total and angular momentum decomposed (partial) density of states and determined the contributions of different orbitals of each atoms.

Atomic interaction of the MEAM type for the study of intermetallics in the Al-U alloy

NASA Astrophysics Data System (ADS)

Pascuet, M. I.; Fernández, J. R.

2015-12-01

Interaction for both pure Al and Al-U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al-U interaction fits various properties of the Al2U, Al3U and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures relative to others that are competitive in energy. The intermetallics are characterized by calculating elastic and thermal properties and point defect parameters. Molecular dynamics simulations show a growth of the Al3U intermetallic in the Al/U interface in agreement with experimental evidence.

Intrinsic magnetic properties of L10 FeNi obtained from meteorite NWA 6259

NASA Astrophysics Data System (ADS)

Poirier, Eric; Pinkerton, Frederick E.; Kubic, Robert; Mishra, Raja K.; Bordeaux, Nina; Mubarok, Arif; Lewis, Laura H.; Goldstein, Joseph I.; Skomski, Ralph; Barmak, Katayun

2015-05-01

FeNi having the tetragonal L10 crystal structure is a promising new rare-earth-free permanent magnet material. Laboratory synthesis is challenging, however, tetragonal L10 FeNi—the mineral "tetrataenite"—has been characterized using specimens found in nickel-iron meteorites. Most notably, the meteorite NWA 6259 recovered from Northwest Africa is 95 vol. % tetrataenite with a composition of 43 at. % Ni. Hysteresis loops were measured as a function of sample orientation on a specimen cut from NWA 6259 in order to rigorously deduce the intrinsic hard magnetic properties of its L10 phase. Electron backscatter diffraction showed that NWA 6259 is strongly textured, containing L10 grains oriented along any one of the three equivalent cubic directions of the parent fcc structure. The magnetic structure was modeled as a superposition of the three orthonormal uniaxial variants. By simultaneously fitting first-quadrant magnetization data for 13 different orientations of the sample with respect to the applied field direction, the intrinsic magnetic properties were estimated to be saturation magnetization 4πMs = 14.7 kG and anisotropy field Ha = 14.4 kOe. The anisotropy constant K = 0.84 MJ/m3 is somewhat smaller than the value K = 1.3 MJ/m3 obtained by earlier researchers from nominally equiatomic FeNi prepared by neutron irradiation accompanied by annealing in a magnetic field, suggesting that higher Ni content (fewer Fe antisite defects) may improve the anisotropy. The fit also indicated that NWA 6259 contains one dominant variant (62% by volume), the remainder of the sample being a second variant, and the third variant being absent altogether.

Intrinsic magnetic properties of L1(0) FeNi obtained from meteorite NWA 6259

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

Poirier, E; Pinkerton, FE; Kubic, R

2015-05-07

FeNi having the tetragonal L1(0) crystal structure is a promising new rare-earth-free permanent magnet material. Laboratory synthesis is challenging, however, tetragonal L1(0) FeNi-the mineral "tetrataenite"-has been characterized using specimens found in nickel-iron meteorites. Most notably, the meteorite NWA 6259 recovered from Northwest Africa is 95 vol.% tetrataenite with a composition of 43 at.% Ni. Hysteresis loops were measured as a function of sample orientation on a specimen cut from NWA 6259 in order to rigorously deduce the intrinsic hard magnetic properties of its L1(0) phase. Electron backscatter diffraction showed that NWA 6259 is strongly textured, containing L1(0) grains oriented alongmore » any one of the three equivalent cubic directions of the parent fcc structure. The magnetic structure was modeled as a superposition of the three orthonormal uniaxial variants. By simultaneously fitting first-quadrant magnetization data for 13 different orientations of the sample with respect to the applied field direction, the intrinsic magnetic properties were estimated to be saturation magnetization 4 pi M-s = 14.7 kG and anisotropy field H-a = 14.4 kOe. The anisotropy constant K = 0.84 MJ/m(3) is somewhat smaller than the value K = 1.3 MJ/m(3) obtained by earlier researchers from nominally equiatomic FeNi prepared by neutron irradiation accompanied by annealing in a magnetic field, suggesting that higher Ni content (fewer Fe antisite defects) may improve the anisotropy. The fit also indicated that NWA 6259 contains one dominant variant (62% by volume), the remainder of the sample being a second variant, and the third variant being absent altogether. (C) 2015 AIP Publishing LLC.« less

Effect of Diffuse Backscatter in Cassini Datasets on the Inferred Properties of Titan's surface

NASA Astrophysics Data System (ADS)

Sultan-Salem, A. K.; Tyler, G. L.

2006-12-01

Microwave (2.18 cm-λ) backscatter data for the surface of Titan obtained with the Cassini Radar instrument exhibit a significant diffuse scattering component. An empirical scattering law of the form Acos^{n}θ, with free parameters A and n, is often employed to model diffuse scattering, which may involve one or more unidentified mechanisms and processes, such as volume scattering and scattering from surface structure that is much smaller than the electromagnetic wavelength used to probe the surface. The cosine law in general is not explicit in its dependence on either the surface structure or electromagnetic parameters. Further, the cosine law often is only a poor representation of the observed diffuse scattering, as can be inferred from computation of standard goodness-of-fit measures such as the statistical significance. We fit four Cassini datasets (TA Inbound and Outbound, T3 Outbound, and T8 Inbound) with a linear combination of a cosine law and a generalized fractal-based quasi-specular scattering law (A. K. Sultan- Salem and G. L. Tyler, J. Geophys. Res., 111, E06S08, doi:10.1029/2005JE002540, 2006), in order to demonstrate how the presence of diffuse scattering increases considerably the uncertainty in surface parameters inferred from the quasi-specular component, typically the dielectric constant of the surface material and the surface root-mean-square slope. This uncertainty impacts inferences concerning the physical properties of the surfaces that display mixed scattering properties.

Domain size polydispersity effects on the structural and dynamical properties in lipid monolayers with phase coexistence

NASA Astrophysics Data System (ADS)

Rufeil-Fiori, Elena; Banchio, Adolfo J.

Lipid monolayers with phase coexistence are a frequently used model for lipid membranes. In these systems, domains of the liquid-condensed phase always present size polydispersity. However, very few theoretical works consider size distribution effects on the monolayer properties. Because of the difference in surface densities, domains have excess dipolar density with respect to the surrounding liquid expanded phase, originating a dipolar inter-domain interaction. This interaction depends on the domain area, and hence the presence of a domain size distribution is associated with interaction polydispersity. Inter-domain interactions are fundamental to understanding the structure and dynamics of the monolayer. For this reason, it is expected that polydispersity significantly alters monolayer properties. By means of Brownian dynamics simulations, we study the radial distribution function (RDF), the average mean square displacement and the average time-dependent self-diffusion coefficient, D(t), of lipid monolayers with normal distributed size domains. It was found that polydispersity strongly affects the value of the interaction strength obtained, which is greatly underestimated if polydispersity is not considered. However, within a certain range of parameters, the RDF obtained from a polydisperse model can be well approximated by that of a monodisperse model, suitably fitting the interaction strength, even for 40% polydispersities. For small interaction strengths or small polydispersities, the polydisperse systems obtained from fitting the experimental RDF have an average mean square displacement and D(t) in good agreement with that of the monodisperse system.

From Reactor to Rheology in LDPE Modeling

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

Read, Daniel J.; Das, Chinmay; Auhl, Dietmar

2008-07-07

In recent years the association between molecular structure and linear rheology has been established and well-understood through the tube concept and its extensions for well-characterized materials (e.g. McLeish, Adv. Phys. 2002). However, for industrial branched polymeric material at processing conditions this piece of information is missing. A large number of phenomenological models have been developed to describe the nonlinear response of polymers. But none of these models takes into account the underlying molecular structure, leading to a fitting procedure with arbitrary fitting parameters. The goal of applied molecular rheology is a predictive scheme that runs in its entirety from themore » molecular structure from the reactor to the non-linear rheology of the resin. In our approach, we use a model for the industrial reactor to explicitly generate the molecular structure ensemble of LDPE's, (Tobita, J. Polym. Sci. B 2001), which are consistent with the analytical information. We calculate the linear rheology of the LDPE ensemble with the use of a tube model for branched polymers (Das et al., J. Rheol. 2006). We then, separate the contribution of the stress decay to a large number of pompom modes (McLeish et al., J. Rheol. 1998 and Inkson et al., J. Rheol. 1999) with the stretch time and the priority variables corresponding to the actual ensemble of molecules involved. This multimode pompom model allows us to predict the nonlinear properties without any fitting parameter. We present and analyze our results in comparison with experimental data on industrial materials.« less

Personality Inventory for DSM-5-Short Form (PID-5-SF): Reliability, Factorial Structure, and Relationship With Functional Impairment in Dual Diagnosis Patients.

PubMed

Díaz-Batanero, Carmen; Ramírez-López, Juan; Domínguez-Salas, Sara; Fernández-Calderón, Fermín; Lozano, Óscar M

2017-11-01

Section III of the Diagnostic and Statistical Manual of Mental Disorders-Fifth edition ( DSM-5) has generated a personality paradigm consisting of 25 personality facets identified in five domains. The developed assessment instrument Personality Inventory for DSM-5 (PID-5) has showed good psychometric properties, but the potential for certain improvements still remain. In this article, a sample of 282 dual diagnosis patients is used to provide evidence of the psychometric properties of the PID-5-Short Form. The mean value of Cronbach's alpha coefficients reached .73 on the facets and .84 for domains and test-retest values ranged between .57 to .83 for facets and .70 to .87 for the domains. Confirmatory factor analyses conducted showed good fit on both models tested: the five correlated factor structure and hierarchical structure of personality traits. The WHODAS 2.0 domains of understanding and communicating, and participating in society, appear to show the strongest relationship with personality facets. In general, the PID-5-Short Form shows adequate psychometric properties for use in dual diagnosis patients.

Factor structure and psychometric properties of a Spanish translation of the Body Appreciation Scale-2 (BAS-2).

PubMed

Swami, Viren; García, Antonio Alías; Barron, David

2017-09-01

We examined the psychometric properties of a Spanish translation of the Body Appreciation Scale-2 (BAS-2) in a community sample of 411 women and 389 men in Almería, Spain. Participants completed the 10-item BAS-2 along with measures of appearance evaluation, body areas satisfaction, self-esteem, life satisfaction, and self-reported body mass index (BMI). Exploratory factor analyses with one split-half subsample revealed that BAS-2 scores had a one-dimensional factor structure in women and men. Confirmatory factor analysis with a second split-half subsample showed the one-dimensional factor structure had acceptable fit and was invariant across sex. There were no significant sex differences in BAS-2 scores. BAS-2 scores were significantly and positively correlated with appearance evaluation, body areas satisfaction, self-esteem, and life satisfaction. Body appreciation was significantly and negatively correlated with BMI in men, but associations in women were only significant in the second subsample. Results suggest that the Spanish BAS-2 has adequate psychometric properties. Copyright © 2017 Elsevier Ltd. All rights reserved.

Deformation micromechanisms of collagen fibrils under uniaxial tension

PubMed Central

Tang, Yuye; Ballarini, Roberto; Buehler, Markus J.; Eppell, Steven J.

2010-01-01

Collagen, an essential building block of connective tissues, possesses useful mechanical properties due to its hierarchical structure. However, little is known about the mechanical properties of collagen fibril, an intermediate structure between the collagen molecule and connective tissue. Here, we report the results of systematic molecular dynamics simulations to probe the mechanical response of initially unflawed finite size collagen fibrils subjected to uniaxial tension. The observed deformation mechanisms, associated with rupture and sliding of tropocollagen molecules, are strongly influenced by fibril length, width and cross-linking density. Fibrils containing more than approximately 10 molecules along their length and across their width behave as representative volume elements and exhibit brittle fracture. Shorter fibrils experience a more graceful ductile-like failure. An analytical model is constructed and the results of the molecular modelling are used to find curve-fitted expressions for yield stress, yield strain and fracture strain as functions of fibril structural parameters. Our results for the first time elucidate the size dependence of mechanical failure properties of collagen fibrils. The associated molecular deformation mechanisms allow the full power of traditional material and structural engineering theory to be applied to our understanding of the normal and pathological mechanical behaviours of collagenous tissues under load. PMID:19897533

Fitness to plead: Development and validation of a standardised assessment instrument

PubMed Central

Stahl, Daniel; Appiah-Kusi, Elizabeth; Brewer, Rebecca; Watts, Michael; Peay, Jill; Blackwood, Nigel

2018-01-01

The ability of an individual to participate in courtroom proceedings is assessed by clinicians using legal ‘fitness to plead’ criteria. Findings of ‘unfitness’ are so rare that there is considerable professional unease concerning the utility of the current subjective assessment process. As a result, mentally disordered defendants may be subjected unfairly to criminal trials. The Law Commission in England and Wales has proposed legal reform, as well as the utilisation of a defined psychiatric instrument to assist in fitness to plead assessments. Similar legal reforms are occurring in other jurisdictions. Our objective was to produce and validate a standardised assessment instrument of fitness to plead employing a filmed vignette of criminal proceedings. The instrument was developed in consultation with legal and clinical professionals, and was refined using standard item reduction methods in two initial rounds of testing (n = 212). The factorial structure, test-retest reliability and convergent validity of the resultant instrument were assessed in a further round (n = 160). As a result of this iterative process a 25-item scale was produced, with an underlying two-factor structure representing the foundational and decision-making abilities underpinning fitness to plead. The sub-scales demonstrate good internal consistency (factor 1: 0·76; factor 2: 0·65) and test-retest stability (0·7) as well as excellent convergent validity with scores of intelligence, executive function and mentalising abilities (p≤0·01 in all domains). Overall the standardised Fitness to Plead Assessment instrument has good psychometric properties. It has the potential to ensure that the significant numbers of mentally ill and cognitively impaired individuals who face trial are objectively assessed, and the courtroom process critically informed. PMID:29698396

Characterizing the Evolution of Circumstellar Systems with the Hubble Space Telescope and the Gemini Planet Imager

NASA Astrophysics Data System (ADS)

Wolff, Schuyler; Schuyler G. Wolff

2018-01-01

The study of circumstellar disks at a variety of evolutionary stages is essential to understand the physical processes leading to planet formation. The recent development of high contrast instruments designed to directly image the structures surrounding nearby stars, such as the Gemini Planet Imager (GPI) and coronagraphic data from the Hubble Space Telescope (HST) have made detailed studies of circumstellar systems possible. In my thesis work I detail the observation and characterization of three systems. GPI polarization data for the transition disk, PDS 66 shows a double ring and gap structure with a temporally variable azimuthal asymmetry. This evolved morphology could indicate shadowing from some feature in the innermost regions of the disk, a gap-clearing planet, or a localized change in the dust properties of the disk. Millimeter continuum data of the DH Tau system places limits on the dust mass that is contributing to the strong accretion signature on the wide-separation planetary mass companion, DH Tau b. The lower than expected dust mass constrains the possible formation mechanism, with core accretion followed by dynamical scattering being the most likely. Finally, I present HST scattered light observations of the flared, edge-on protoplanetary disk ESO H$\\alpha$ 569. I combine these data with a spectral energy distribution to model the key structural parameters such as the geometry (disk outer radius, vertical scale height, radial flaring profile), total mass, and dust grain properties in the disk using the radiative transfer code MCFOST. In order to conduct this work, I developed a new tool set to optimize the fitting of disk parameters using the MCMC code \\texttt{emcee} to efficiently explore the high dimensional parameter space. This approach allows us to self-consistently and simultaneously fit a wide variety of observables in order to place constraints on the physical properties of a given disk, while also rigorously assessing the uncertainties in those derived properties.

Dielectric properties of isolated adrenal chromaffin cells determined by microfluidic impedance spectroscopy.

PubMed

Sabuncu, A C; Stacey, M; Craviso, G L; Semenova, N; Vernier, P T; Leblanc, N; Chatterjee, I; Zaklit, J

2018-02-01

Knowledge of the dielectric properties of biological cells plays an important role in numerical models aimed at understanding how high intensity ultrashort nanosecond electric pulses affect the plasma membrane and the membranes of intracellular organelles. To this end, using electrical impedance spectroscopy, the dielectric properties of isolated, neuroendocrine adrenal chromaffin cells were obtained. Measured impedance data of the cell suspension, acquired between 1kHz and 20MHz, were fit into a combination of constant phase element and Cole-Cole models from which the effect of electrode polarization was extracted. The dielectric spectrum of each cell suspension was fit into a Maxwell-Wagner mixture model and the Clausius-Mossotti factor was obtained. Lastly, to extract the cellular dielectric parameters, the cell dielectric data were fit into a granular cell model representative of a chromaffin cell, which was based on the inclusion of secretory granules in the cytoplasm. Chromaffin cell parameters determined from this study were the cell and secretory granule membrane specific capacitance (1.22 and 7.10μF/cm 2 , respectively), the cytoplasmic conductivity, which excludes and includes the effect of intracellular membranous structures (1.14 and 0.49S/m, respectively), and the secretory granule milieu conductivity (0.35S/m). These measurements will be crucial for incorporating into numerical models aimed at understanding the differential poration effect of nanosecond electric pulses on chromaffin cell membranes. Copyright © 2017 Elsevier B.V. All rights reserved.

Auxiliary field diffusion Monte Carlo calculations of light and medium-mass nuclei with local chiral interactions

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

Lonardoni, D.; Gandolfi, S.; Lynn, J. E.

Quantum Monte Carlo methods have recently been employed to study properties of nuclei and infinite matter using local chiral effective-field-theory interactions. In this paper, we present a detailed description of the auxiliary field diffusion Monte Carlo algorithm for nuclei in combination with local chiral two- and three-nucleon interactions up to next-to-next-to-leading order. We show results for the binding energy, charge radius, charge form factor, and Coulomb sum rule in nuclei withmore » $$3{\\le}A{\\le}16$$. Particular attention is devoted to the effect of different operator structures in the three-body force for different cutoffs. Finally, the outcomes suggest that local chiral interactions fit to few-body observables give a very good description of the ground-state properties of nuclei up to $$^{16}\\mathrm{O}$$, with the exception of one fit for the softer cutoff which predicts overbinding in larger nuclei.« less

Auxiliary field diffusion Monte Carlo calculations of light and medium-mass nuclei with local chiral interactions

DOE PAGES

Lonardoni, D.; Gandolfi, S.; Lynn, J. E.; ...

2018-04-24

Quantum Monte Carlo methods have recently been employed to study properties of nuclei and infinite matter using local chiral effective-field-theory interactions. In this paper, we present a detailed description of the auxiliary field diffusion Monte Carlo algorithm for nuclei in combination with local chiral two- and three-nucleon interactions up to next-to-next-to-leading order. We show results for the binding energy, charge radius, charge form factor, and Coulomb sum rule in nuclei withmore » $$3{\\le}A{\\le}16$$. Particular attention is devoted to the effect of different operator structures in the three-body force for different cutoffs. Finally, the outcomes suggest that local chiral interactions fit to few-body observables give a very good description of the ground-state properties of nuclei up to $$^{16}\\mathrm{O}$$, with the exception of one fit for the softer cutoff which predicts overbinding in larger nuclei.« less

Developing a New Instrument for Assessing Acceptance of Change

PubMed Central

Di Fabio, Annamaria; Gori, Alessio

2016-01-01

This article focuses on the usefulness of going beyond the concept of resistance to change and capitalizing on the use of a model that includes positivity and acceptance of change. We first discuss the theoretical background of this new construct in the work and organizational fields and then evaluate the psychometric properties of a new measure for assessing acceptance of change. The results of exploratory factor analysis indicated a factor structure with five principal dimensions; besides confirmatory factor analysis (CFA) goodness of fit indices indicated a good fit of the model to the data. All the dimensions showed good values of internal consistency. The results of the present study indicate that the Acceptance of Change Scale (ACS) is a brief and easily administered instrument with good psychometric properties that can promote the development of clients' strengths and the growth of a sense of Self, thereby helping them choose their own way without losing any opportunities in their lives and their work. PMID:27303356

Interatomic potential to study plastic deformation in tungsten-rhenium alloys

NASA Astrophysics Data System (ADS)

Bonny, G.; Bakaev, A.; Terentyev, D.; Mastrikov, Yu. A.

2017-04-01

In this work, an interatomic potential for the W-Re system is fitted and benchmarked against experimental and density functional theory (DFT) data, of which part are generated in this work. Having in mind studies related to the plasticity of W-Re alloys under irradiation, emphasis is put on fitting point-defect properties, elastic constants, and dislocation properties. The developed potential can reproduce the mechanisms responsible for the experimentally observed softening, i.e., decreasing shear moduli, decreasing Peierls barrier, and asymmetric screw dislocation core structure with increasing Re content in W-Re solid solutions. In addition, the potential predicts elastic constants in reasonable agreement with DFT data for the phases forming non-coherent precipitates (σ- and χ-phases) in W-Re alloys. In addition, the mechanical stability of the different experimentally observed phases is verified in the temperature range of interest (700-1500 K). As a conclusion, the presented potential provides an excellent tool to study plasticity in W-Re alloys at the atomic level.

FIREFLY (Fitting IteRativEly For Likelihood analYsis): a full spectral fitting code

NASA Astrophysics Data System (ADS)

Wilkinson, David M.; Maraston, Claudia; Goddard, Daniel; Thomas, Daniel; Parikh, Taniya

2017-12-01

We present a new spectral fitting code, FIREFLY, for deriving the stellar population properties of stellar systems. FIREFLY is a chi-squared minimization fitting code that fits combinations of single-burst stellar population models to spectroscopic data, following an iterative best-fitting process controlled by the Bayesian information criterion. No priors are applied, rather all solutions within a statistical cut are retained with their weight. Moreover, no additive or multiplicative polynomials are employed to adjust the spectral shape. This fitting freedom is envisaged in order to map out the effect of intrinsic spectral energy distribution degeneracies, such as age, metallicity, dust reddening on galaxy properties, and to quantify the effect of varying input model components on such properties. Dust attenuation is included using a new procedure, which was tested on Integral Field Spectroscopic data in a previous paper. The fitting method is extensively tested with a comprehensive suite of mock galaxies, real galaxies from the Sloan Digital Sky Survey and Milky Way globular clusters. We also assess the robustness of the derived properties as a function of signal-to-noise ratio (S/N) and adopted wavelength range. We show that FIREFLY is able to recover age, metallicity, stellar mass, and even the star formation history remarkably well down to an S/N ∼ 5, for moderately dusty systems. Code and results are publicly available.1

X-ray and Sunyaev-Zel'dovich Effect Measurements of the Gas Mass Fraction in Galaxy Clusters

NASA Technical Reports Server (NTRS)

LaRoque, Samuel J.; Bonamente, Massimiliano; Carlstrom, John E.; Joy, Marshall K.; Nagai, Daisuke; Reese, Erik D.; Dawson, Kyle S.

2006-01-01

We present gas mass fractions of 38 massive galaxy clusters spanning redshifts from 0.14 to 0.89, derived from Chandra X-ray data and OVRO/BIMA interferometric Sunyaev-Zel' dovich Effect (SZE) measurements. We use three models for the gas distribution: (1) an isothermal Beta-model fit jointly to the X-ray data at radii beyond 100 kpc and to all of the SZE data, (2) a nonisothermal double Beta-model fit jointly to all of the X-ray and SZE data, and (3) an isothermal Beta-model fit only to the SZE spatial data. We show that the simple isothermal model well characterizes the intracluster medium (ICM) outside of the cluster core, and provides consistently good fits to clusters spanning a wide range of morphological properties. The agreement in the results shows that the core can be satisfactorily accounted for by either excluding the core in fits to the X-ray data (the 100 kpc-cut model) or modeling the intracluster gas with a non-isothermal double Beta-model. We find that the SZE is largely insensitive to structure in the core.

Constraining the physical properties of Titan's empty lake basins using nadir and off-nadir Cassini RADAR backscatter

NASA Astrophysics Data System (ADS)

Michaelides, R. J.; Hayes, A. G.; Mastrogiuseppe, M.; Zebker, H. A.; Farr, T. G.; Malaska, M. J.; Poggiali, V.; Mullen, J. P.

2016-05-01

We use repeat synthetic aperture radar (SAR) observations and complementary altimetry passes acquired by the Cassini spacecraft to study the scattering properties of Titan's empty lake basins. The best-fit coefficients from fitting SAR data to a quasi-specular plus diffuse backscatter model suggest that the bright basin floors have a higher dielectric constant, but similar facet-scale rms surface facet slopes, to surrounding terrain. Waveform analysis of altimetry returns reveals that nadir backscatter returns from basin floors are greater than nadir backscatter returns from basin surroundings and have narrower pulse widths. This suggests that floor deposits are structurally distinct from their surroundings, consistent with the interpretation that some of these basins may be filled with evaporitic and/or sedimentary deposits. Basin floor deposits also express a larger diffuse component to their backscatter, which is likely due to variations in subsurface structure or an increase in roughness at the wavelength scale (Hayes, A.G. et al. [2008]. Geophys. Res. Lett. 35, 9). We generate a high-resolution altimetry radargram of the T30 altimetry pass over an empty lake basin, with which we place geometric constraints on the basin's slopes, rim heights, and depth. Finally, the importance of these backscatter observations and geometric measurements for basin formation mechanisms is briefly discussed.

Electronic structure modeling of InAs/GaSb superlattices with hybrid density functional theory

NASA Astrophysics Data System (ADS)

Garwood, T.; Modine, N. A.; Krishna, S.

2017-03-01

The application of first-principles calculations holds promise for greatly improving our understanding of semiconductor superlattices. Developing a procedure to accurately predict band gaps using hybrid density functional theory lays the groundwork for future studies investigating more nuanced properties of these structures. Our approach allows a priori prediction of the properties of SLS structures using only the band gaps of the constituent materials. Furthermore, it should enable direct investigation of the effects of interface structure, e.g., intermixing or ordering at the interface, on SLS properties. In this paper, we present band gap data for various InAs/GaSb type-II superlattice structures calculated using the generalized Kohn-Sham formulation of density functional theory. A PBE0-type hybrid functional was used, and the portion of the exact exchange was tuned to fit the band gaps of the binary compounds InAs and GaSb with the best agreement to bulk experimental values obtained with 18% of the exact exchange. The heterostructures considered in this study are 6 monolayer (ML) InAs/6 ML GaSb, 8 ML InAs/8 ML GaSb and 10 ML InAs/10 ML GaSb with deviations from the experimental band gaps ranging from 3% to 11%.

Stochastic Protein Multimerization, Cooperativity and Fitness

NASA Astrophysics Data System (ADS)

Hagner, Kyle; Setayeshgar, Sima; Lynch, Michael

Many proteins assemble into multimeric structures that can vary greatly among phylogenetic lineages. As protein-protein interactions (PPI) require productive encounters among subunits, these structural variations are related in part to variation in cellular protein abundance. The protein abundance in turn depends on the intrinsic rates of production and decay of mRNA and protein molecules, as well as rates of cell growth and division. We present a stochastic model for prediction of the multimeric state of a protein as a function of these processes and the free energy associated with binding interfaces. We demonstrate favorable agreement between the model and a wide class of proteins using E. coli proteome data. As such, this platform, which links protein abundance, PPI and quaternary structure in growing and dividing cells can be extended to evolutionary models for the emergence and diversification of multimeric proteins. We investigate cooperativity - a ubiquitous functional property of multimeric proteins - as a possible selective force driving multimerization, demonstrating a reduction in the cost of protein production relative to the overall proteome energy budget that can be tied to fitness.

Intrinsically Disordered Energy Landscapes

PubMed Central

Chebaro, Yassmine; Ballard, Andrew J.; Chakraborty, Debayan; Wales, David J.

2015-01-01

Analysis of an intrinsically disordered protein (IDP) reveals an underlying multifunnel structure for the energy landscape. We suggest that such ‘intrinsically disordered’ landscapes, with a number of very different competing low-energy structures, are likely to characterise IDPs, and provide a useful way to address their properties. In particular, IDPs are present in many cellular protein interaction networks, and several questions arise regarding how they bind to partners. Are conformations resembling the bound structure selected for binding, or does further folding occur on binding the partner in a induced-fit fashion? We focus on the p53 upregulated modulator of apoptosis (PUMA) protein, which adopts an -helical conformation when bound to its partner, and is involved in the activation of apoptosis. Recent experimental evidence shows that folding is not necessary for binding, and supports an induced-fit mechanism. Using a variety of computational approaches we deduce the molecular mechanism behind the instability of the PUMA peptide as a helix in isolation. We find significant barriers between partially folded states and the helix. Our results show that the favoured conformations are molten-globule like, stabilised by charged and hydrophobic contacts, with structures resembling the bound state relatively unpopulated in equilibrium. PMID:25999294

A pseudo-elastic effective material property representation of the costal cartilage for use in finite element models of the whole human body.

PubMed

Forman, Jason L; de Dios, Eduardo del Pozo; Kent, Richard W

2010-12-01

Injury-predictive finite element (FE) models of the chest must reproduce the structural coupling behavior of the costal cartilage accurately. Gross heterogeneities (the perichondrium and calcifications) may cause models developed based on local material properties to erroneously predict the structural behavior of cartilage segments. This study sought to determine the pseudo-elastic effective material properties required to reproduce the structural behavior of the costal cartilage under loading similar to what might occur in a frontal automobile collision. Twenty-eight segments of cadaveric costal cartilage were subjected to cantilever-like, dynamic loading. Three limited-mesh FE models were then developed for each specimen, having element sizes of 10 mm (typical of current whole-body FE models), 3 mm, and 2 mm. The cartilage was represented as a homogeneous, isotropic, linear elastic material. The elastic moduli of the cartilage models were optimized to fit the anterior-posterior (x-axis) force versus displacement responses observed in the experiments. For a subset of specimens, additional model validation tests were performed under a second boundary condition. The pseudo-elastic effective moduli ranged from 4.8 to 49 MPa, with an average and standard deviation of 22 ± 13.6 MPa. The models were limited in their ability to reproduce the lateral (y-axis) force responses observed in the experiments. The prediction of the x-axis and y-axis forces in the second boundary condition varied. Neither the effective moduli nor the model fit were significantly affected (Student's t-test, p < 0.05) by the model mesh density. The average pseudo-elastic effective moduli were significantly (p < 0.05) greater than local costal cartilage modulus values reported in the literature. These results are consistent with the presence of stiffening heterogeneities within the costal cartilage structure. These effective modulus values may provide guidance for the representation of the costal cartilage in whole-body FE models where these heterogeneities cannot be modeled distinctly.

Psychometric properties of the polish version of the Job-related Affective Well-being Scale.

PubMed

Basińska, Beata A; Gruszczyńska, Ewa; Schaufeli, Wilmar B

2014-12-01

The aim of this study was to verify psychometric properties of the Polish version of the Job-related Affective Well-being Scale (JAWS). Specifically, theoretical 4-factor structure (based on the dimensions of pleasure and arousal) and reliability of the original - 20-item JAWS (van Katwyk et al., 2000) and the shortened - 12-item (Schaufeli and Van Rhenen, 2006) versions were tested. Two independent samples were analyzed (police officers, N = 395, and police recruits, N = 202). The Polish version of the original, 20-item, JAWS was used to measure job-related affective states across the past month (van Katwyk et al., 2000). This version of JAWS includes 2 dimensions: valence and arousal, which allow to assess 4 categories of emotions: low-arousal positive emotions, high-arousal positive emotions, low-arousal negative emotions and high-arousal negative emotions. The results of multidimensional scaling analysis showed that the theoretical circumplex model of emotions underlining JAWS was satisfactorily reproduced. Also the hypothesized 4-factor structure of the Polish version of JAWS was confirmed. The 12-item version had better fit with the data than the original, 20-item, version, but the best fit was obtained for the even shorter, 8-item version. This version emerged from a multidimensional scaling of the 12-item version. Reliabilities of the 20- and 12-item versions were good, with lower values for the 8-item JAWS version. The findings confirmed satisfactory psychometric properties of both Polish versions of the Job-related Affective Well-being Scale. Thus, when both psychometric properties and relevance for cross-cultural comparisons are considered, the 12-item JAWS is recommended as a version of choice.

Effect of different annealing condition on the structural and magnetic properties of Mn2NiGa Heusler alloys

NASA Astrophysics Data System (ADS)

Vagadia, Megha; Hester, James; Nigam, A. K.

2018-04-01

We studied the effect of different annealing conditions on structural and magnetic properties of Mn2NiGa Heusler alloys. Reitveld refinement of neutron diffraction pattern at RT confirms the tetragonal structure with cubic phase for I-W quenched alloy whereas Le Bail fitting trials performed on neutron diffraction pattern collected for other three alloys confirm 7M monoclinic structure with cubic phase. It is found that starting and finish temperatures associated with martensite and austenite phase transformation depends strongly on the cooling rate corresponding to different cooling techniques. Slow furnace cooled sample possesses the highest martensite start temperature above room temperature ˜ 326K which decreases to ˜ 198K for ice -water quenched sample. Variation in the drop in the magnetization around MS obtained upon warming from martensite to austenite phase under ZFC cycle suggests that change in the cooling condition strongly affects the magnetization in the low temperature martensite phase. Present results suggest that by varying the cooling rate, martensite transformation as well as the martensite structure can be tuned.

Psychometric Properties of the Malay Version of the Dutch Eating Behaviour Questionnaire (DEBQ) in a Sample of Malaysian Adults Attending a Health Care Facility.

PubMed

Subramaniam, Kavitha; Low, Wah Yun; Chinna, Karuthan; Chin, Kin Fah; Krishnaswamy, Saroja

2017-08-01

This study aims to investigate the psychometric properties of the Malay version of the Dutch Eating Behaviour Questionnaire (DEBQ) among Malaysian adults. The Malay version of the DEBQ instrument was administered to 398 outpatients (269 women and 129 men) at the University of Malaya Medical Centre (UMMC). Confirmatory Factor Analysis (CFA) was conducted to study the construct validity of the instrument. Composite reliability coefficient, Raykov's rho, was used to determine the internal consistency. The proposed three-factor structure for the DEBQ instrument was appropriate, although three items (Items 21, 14 and 27) showed problematic loadings with inappropriate model fit and were removed. The modified version had an appropriate model fit χ 2 /df = 2.129, TLI = 0.908, CFI = 0.918, RMSEA = 0.053 (90%CI = 0.048-0.058), close-fit P -value = 0.136 and satisfactory internal consistency of 0.914 for emotional eating scale, 0.819 for external eating scale and 0.856 for restrained eating scale. The Malay version of the DEBQ is a valid instrument to study eating behaviour traits among Malaysian adults. Further research is warranted to determine if Items 14 and 27 are appropriate for the Malaysian population.

Kinetics and equilibrium of solute diffusion into human hair.

PubMed

Wang, Liming; Chen, Longjian; Han, Lujia; Lian, Guoping

2012-12-01

The uptake kinetics of five molecules by hair has been measured and the effects of pH and physical chemical properties of molecules were investigated. A theoretical model is proposed to analyze the experimental data. The results indicate that the binding affinity of solute to hair, as characterized by hair-water partition coefficient, scales to the hydrophobicity of the solute and decreases dramatically as the pH increases to the dissociation constant. The effective diffusion coefficient of solute depended not only on the molecular size as most previous studies suggested, but also on the binding affinity as well as solute dissociation. It appears that the uptake of molecules by hair is due to both hydrophobic interaction and ionic charge interaction. Based on theoretical considerations of the cellular structure, composition and physical chemical properties of hair, quantitative-structure-property-relationships (QSPR) have been proposed to predict the hair-water partition coefficient (PC) and the effective diffusion coefficient (D (e)) of solute. The proposed QSPR models fit well with the experimental data. This paper could be taken as a reference for investigating the adsorption properties for polymeric materials, fibres, and biomaterials.

Psychometric properties of the Spanish version of the UPPS-P Impulsive Behavior Scale: A Rasch rating scale analysis and confirmatory factor analysis.

PubMed

Pilatti, Angelina; Lozano, Oscar M; Cyders, Melissa A

2015-12-01

The present study was aimed at determining the psychometric properties of the Spanish version of the UPPS-P Impulsive Behavior Scale in a sample of college students. Participants were 318 college students (36.2% men; mean age = 20.9 years, SD = 6.4 years). The psychometric properties of this Spanish version were analyzed using the Rasch model, and the factor structure was examined using confirmatory factor analysis. The verification of the global fit of the data showed adequate indexes for persons and items. The reliability estimates were high for both items and persons. Differential item functioning across gender was found for 23 items, which likely reflects known differences in impulsivity levels between men and women. The factor structure of the Spanish version of the UPPS-P replicates previous work with the original UPPS-P Scale. Overall, results suggest that test scores from the Spanish version of the UPPS-P show adequate psychometric properties to accurately assess the multidimensional model of impulsivity, which represents the most exhaustive measure of this construct. (c) 2015 APA, all rights reserved).

The significance of large variations in oil properties of the Dai Hung field, Vietnam

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

Behrenbruch, P.; Du, P.Q.

1995-10-01

The Dai Hung Oil field, offshore Vietnam, is comprised of a complex subsurface structure containing stacked reservoir sequences typically found in many other Southeast Asian fields. Combined with areal fault compartmentalization, this situation has led to the observed, large variations in oil properties. Furthermore, the depositional environment in terms of burial history has created a unique overpressure situation which also had an affect, particularly on the crude saturation conditions of individual reservoirs. For commercial and technical reasons, this situation required a detailed analysis, both in terms of variation in crude assay and live oil properties. For whole crude properties: gravity,more » K factor, wax content and pour point-graphs were drawn up using a large data base of worldwide crudes against which the Dai Hung data could be validated. In case of PVT properties (bubble point and formation volume factor) existing industry correlations were examined. It could be concluded that the sweet, medium gravity and moderately waxy Dai Hung crude has whole crude properties which are comparable to other, similar crudes. The general framework of crude properties established is suitable to type other crudes, even if limited information is available. Of the existing PVT correlations tested, it was found that Standing`s correlation for the oil formation volume factor and the Kartoatmodjo-Schmidt correlation for the bubble point fitted the Dai Hung crude data the best. For the lower shrinkage Dai Hung crudes the Malaysian oil formation volume factor correlation by Omar-Todd gave the best data fit.« less

La Doped Disorder in LaxCa2-xFeMoO6 Ferrimagnet: Magnetic and Thermoelectric Study

NASA Astrophysics Data System (ADS)

Muthuselvam, I. Panneer; Bhowmik, R. N.; Poddar, Asok

2011-06-01

We report the magnetic and thermo-electric properties of LaxCa2-xFeMoO6 (x = 0 to 0.8) ferrimagnet. The ferromagnetic ordering temperature (TC) changes with increasing La doping. The band structure modification due to La doping in double perovskite structure was understood by correlating the electrical conductivity and thermoelectric power (S). S(T) curve of different samples was fitted with the proposed equation S(T) = S0+S1T+S3/2T3/2+S3T4 and each term has been interpreted in this paper.

Magnetic hyperthermia properties of iron oxide nanoparticles: The effect of concentration

NASA Astrophysics Data System (ADS)

Ebrahimisadr, Saeid; Aslibeiki, Bagher; Asadi, Reza

2018-06-01

We investigated the effect of concentration on magnetic hyperthermia properties of Fe3O4 nanoparticles (NPs). The NPs were synthesized by co-precipitation method at 80 °C. Scanning electron microscope image showed that the mean diameter of NPs is about 18 nm. The XRD pattern indicated that the sample is pure Fe3O4 with spinel structure and the FT-IR spectroscopy confirmed formation of metal-oxygen bonds in the octahedral and tetrahedral spinel sub-lattice which further confirmed crystalline structure of the sample. The hyperthermia property of Fe3O4 NPs was investigated via an induction heater generating alternating magnetic field with frequency of 92 kHz. The temperature rise (ΔT) of suspension in the AC magnetic field was studied on different concentrations of NPs and the specific absorption rate (SAR) was obtained from Box-Lucas equation and linear fitting of ΔT-time curve. The results showed that the ΔT sharply increases with increasing the NPs concentration while the SAR remains almost constant.

Fabrication of poly(o-anisidine) coated silica core-shell microspheres and their electrorheological response

NASA Astrophysics Data System (ADS)

Lee, Chul Joo; Choi, Hyoung Jin

2017-11-01

In this work, silica/poly(o-anisidine) (POA) core-shell structured microspheres were synthesized by coating the silica core surface with POA with a help of a chemical grafting agent, N-[(3-trimethoxylsilyl)-propyl] aniline. The synthesized silica microspheres were then applied as a polymer/inorganic composite particle-based electrorheological (ER) fluid. The morphology of the silica/POA microspheres was examined by using both transmission electron microscopy and scanning electron microscopy, while their thermal properties and chemical structure were checked by thermogravimetric analysis and Fourier-transform infrared spectroscopy, respectively. The ER properties of the silica/POA particle-based ER fluid were examined by using a Couette-type rotational rheometer equipped with a high-voltage power supplier and analyzed by the Bingham model and modified Mason number. In order to obtain additional information about the electrical polarization properties, the dielectric spectra were measured by an LCR meter and fitted by using the Cole-Cole equation. Furthermore, suspension stability of the ER fluid was tested using Turbiscan.

A Blind Test of Hapke's Photometric Model

NASA Technical Reports Server (NTRS)

Helfenstein, P.; Shepard, M. K.

2003-01-01

Hapke's bidirectional reflectance equation is a versatile analytical tool for predicting (i.e. forward modeling) the photometric behavior of a particulate surface from the observed optical and structural properties of its constituents. Remote sensing applications of Hapke s model, however, generally seek to predict the optical and structural properties of particulate soil constituents from the observed photometric behavior of a planetary surface (i.e. inverse-modeling). Our confidence in the latter approach can be established only if we ruthlessly test and optimize it. Here, we summarize preliminary results from a blind-test of the Hapke model using laboratory measurements obtained with the Bloomsburg University Goniometer (B.U.G.). The first author selected eleven well-characterized powder samples and measured the spectrophotometric behavior of each. A subset of twenty undisclosed examples of the photometric measurement sets were sent to the second author who fit the data using the Hapke model and attempted to interpret their optical and mechanical properties from photometry alone.

Modelling the Size Effects on the Mechanical Properties of Micro/Nano Structures.

PubMed

Abazari, Amir Musa; Safavi, Seyed Mohsen; Rezazadeh, Ghader; Villanueva, Luis Guillermo

2015-11-11

Experiments on micro- and nano-mechanical systems (M/NEMS) have shown that their behavior under bending loads departs in many cases from the classical predictions using Euler-Bernoulli theory and Hooke's law. This anomalous response has usually been seen as a dependence of the material properties on the size of the structure, in particular thickness. A theoretical model that allows for quantitative understanding and prediction of this size effect is important for the design of M/NEMS. In this paper, we summarize and analyze the five theories that can be found in the literature: Grain Boundary Theory (GBT), Surface Stress Theory (SST), Residual Stress Theory (RST), Couple Stress Theory (CST) and Surface Elasticity Theory (SET). By comparing these theories with experimental data we propose a simplified model combination of CST and SET that properly fits all considered cases, therefore delivering a simple (two parameters) model that can be used to predict the mechanical properties at the nanoscale.

Modelling the Size Effects on the Mechanical Properties of Micro/Nano Structures

PubMed Central

Abazari, Amir Musa; Safavi, Seyed Mohsen; Rezazadeh, Ghader; Villanueva, Luis Guillermo

2015-01-01

Experiments on micro- and nano-mechanical systems (M/NEMS) have shown that their behavior under bending loads departs in many cases from the classical predictions using Euler-Bernoulli theory and Hooke’s law. This anomalous response has usually been seen as a dependence of the material properties on the size of the structure, in particular thickness. A theoretical model that allows for quantitative understanding and prediction of this size effect is important for the design of M/NEMS. In this paper, we summarize and analyze the five theories that can be found in the literature: Grain Boundary Theory (GBT), Surface Stress Theory (SST), Residual Stress Theory (RST), Couple Stress Theory (CST) and Surface Elasticity Theory (SET). By comparing these theories with experimental data we propose a simplified model combination of CST and SET that properly fits all considered cases, therefore delivering a simple (two parameters) model that can be used to predict the mechanical properties at the nanoscale. PMID:26569256

The influence of fire exposure on austenitic stainless steel for pressure vessel fitness-for-service assessment: Experimental research

NASA Astrophysics Data System (ADS)

Li, Bo; Shu, Wenhua; Zuo, Yantian

2017-04-01

The austenitic stainless steels are widely applied to pressure vessel manufacturing. The fire accident risk exists in almost all the industrial chemical plants. It is necessary to make safety evaluation on the chemical equipment including pressure vessels after fire. Therefore, the present research was conducted on the influences of fire exposure testing under different thermal conditions on the mechanical performance evolution of S30408 austenitic stainless steel for pressure vessel equipment. The metallurgical analysis described typical appearances in micro-structure observed in the material suffered by fire exposure. Moreover, the quantitative degradation of mechanical properties was investigated. The material thermal degradation mechanism and fitness-for-service assessment process of fire damage were further discussed.

Physical fitness and shapes of subcortical brain structures in children.

PubMed

Ortega, Francisco B; Campos, Daniel; Cadenas-Sanchez, Cristina; Altmäe, Signe; Martínez-Zaldívar, Cristina; Martín-Matillas, Miguel; Catena, Andrés; Campoy, Cristina

2017-03-27

A few studies have recently reported that higher cardiorespiratory fitness is associated with higher volumes of subcortical brain structures in children. It is, however, unknown how different fitness measures relate to shapes of subcortical brain nuclei. We aimed to examine the association of the main health-related physical fitness components with shapes of subcortical brain structures in a sample of forty-four Spanish children aged 9·7 (sd 0·2) years from the NUtraceuticals for a HEALthier life project. Cardiorespiratory fitness, muscular strength and speed agility were assessed using valid and reliable tests (ALPHA-fitness test battery). Shape of the subcortical brain structures was assessed by MRI, and its relationship with fitness was examined after controlling for a set of potential confounders using a partial correlation permutation approach. Our results showed that all physical fitness components studied were significantly related to the shapes of subcortical brain nuclei. These associations were both positive and negative, indicating that a higher level of fitness in childhood is related to both expansions and contractions in certain regions of the accumbens, amygdala, caudate, hippocampus, pallidum, putamen and thalamus. Cardiorespiratory fitness was mainly associated with expansions, whereas handgrip was mostly associated with contractions in the structures studied. Future randomised-controlled trials will confirm or contrast our findings, demonstrating whether changes in fitness modify the shapes of brain structures and the extent to which those changes influence cognitive function.

Mental imagery during daily life: Psychometric evaluation of the Spontaneous Use of Imagery Scale (SUIS)

PubMed Central

Nelis, Sabine; Holmes, Emily A.; Griffith, James W.; Raes, Filip

2015-01-01

The Spontaneous Use of Imagery Scale (SUIS) is used to measure the tendency to use visual mental imagery in daily life. Its psychometric properties were evaluated in three independent samples (total N = 1297). We evaluated the internal consistency and test-retest reliability of the questionnaire. We also examined the structure of the items using exploratory and confirmatory factor analysis. Moreover, correlations with other imagery questionnaires provided evidence about convergent validity. The SUIS had acceptable reliability and convergent validity. Exploratory and confirmatory factor analysis revealed that a unidimensional structure fit the data, suggesting that the SUIS indeed measures a general use of mental imagery in daily life. Future research can further investigate and improve the psychometric properties of the SUIS. Moreover, the SUIS could be useful to determine how imagery relates to e.g. psychopathology. PMID:26290615

Psychometric properties of the Body Checking Questionnaire in college women.

PubMed

White, Emily K; Claudat, Kim; Jones, Sarah C; Barchard, Kimberly A; Warren, Cortney S

2015-03-01

While the Body Checking Questionnaire (BCQ; Reas et al., 2002) is the most commonly-used measure of body checking behaviors, findings on the factor structure in nonclinical samples are mixed. This study investigated the factor structure and psychometric properties of the BCQ among nonclinical college women. In Study 1 (n=326), an exploratory factor analysis indicated factors corresponding to (a) behavioral and (b) visual checking. In Study 2 (n=1013), a confirmatory factor analysis revealed adequate fit for these factors, better than the original or total score solutions. Scales based upon the two factors demonstrated good internal consistency, convergent validity with measures of eating pathology, and sensitivity for detecting at-risk eating pathology. Results suggest an alternate two-factor solution that differs from the original three-factor solution. Copyright © 2015. Published by Elsevier Ltd.

A critique of Rasch residual fit statistics.

PubMed

Karabatsos, G

2000-01-01

In test analysis involving the Rasch model, a large degree of importance is placed on the "objective" measurement of individual abilities and item difficulties. The degree to which the objectivity properties are attained, of course, depends on the degree to which the data fit the Rasch model. It is therefore important to utilize fit statistics that accurately and reliably detect the person-item response inconsistencies that threaten the measurement objectivity of persons and items. Given this argument, it is somewhat surprising that there is far more emphasis placed in the objective measurement of person and items than there is in the measurement quality of Rasch fit statistics. This paper provides a critical analysis of the residual fit statistics of the Rasch model, arguably the most often used fit statistics, in an effort to illustrate that the task of Rasch fit analysis is not as simple and straightforward as it appears to be. The faulty statistical properties of the residual fit statistics do not allow either a convenient or a straightforward approach to Rasch fit analysis. For instance, given a residual fit statistic, the use of a single minimum critical value for misfit diagnosis across different testing situations, where the situations vary in sample and test properties, leads to both the overdetection and underdetection of misfit. To improve this situation, it is argued that psychometricians need to implement residual-free Rasch fit statistics that are based on the number of Guttman response errors, or use indices that are statistically optimal in detecting measurement disturbances.

Markov models for fMRI correlation structure: Is brain functional connectivity small world, or decomposable into networks?

PubMed

Varoquaux, G; Gramfort, A; Poline, J B; Thirion, B

2012-01-01

Correlations in the signal observed via functional Magnetic Resonance Imaging (fMRI), are expected to reveal the interactions in the underlying neural populations through hemodynamic response. In particular, they highlight distributed set of mutually correlated regions that correspond to brain networks related to different cognitive functions. Yet graph-theoretical studies of neural connections give a different picture: that of a highly integrated system with small-world properties: local clustering but with short pathways across the complete structure. We examine the conditional independence properties of the fMRI signal, i.e. its Markov structure, to find realistic assumptions on the connectivity structure that are required to explain the observed functional connectivity. In particular we seek a decomposition of the Markov structure into segregated functional networks using decomposable graphs: a set of strongly-connected and partially overlapping cliques. We introduce a new method to efficiently extract such cliques on a large, strongly-connected graph. We compare methods learning different graph structures from functional connectivity by testing the goodness of fit of the model they learn on new data. We find that summarizing the structure as strongly-connected networks can give a good description only for very large and overlapping networks. These results highlight that Markov models are good tools to identify the structure of brain connectivity from fMRI signals, but for this purpose they must reflect the small-world properties of the underlying neural systems. Copyright © 2012 Elsevier Ltd. All rights reserved.

Simplified curve fits for the thermodynamic properties of equilibrium air

NASA Technical Reports Server (NTRS)

Srinivasan, S.; Tannehill, J. C.; Weilmuenster, K. J.

1987-01-01

New, improved curve fits for the thermodynamic properties of equilibrium air have been developed. The curve fits are for pressure, speed of sound, temperature, entropy, enthalpy, density, and internal energy. These curve fits can be readily incorporated into new or existing computational fluid dynamics codes if real gas effects are desired. The curve fits are constructed from Grabau-type transition functions to model the thermodynamic surfaces in a piecewise manner. The accuracies and continuity of these curve fits are substantially improved over those of previous curve fits. These improvements are due to the incorporation of a small number of additional terms in the approximating polynomials and careful choices of the transition functions. The ranges of validity of the new curve fits are temperatures up to 25 000 K and densities from 10 to the -7 to 10 to the 3d power amagats.

Composition and Electrical Property Relationships in Polycrystalline Inorganic Materials.

DTIC Science & Technology

1983-02-01

have the ilmenite structure (32). Moreover, neutron diffraction studies on ilmenite itself, FeTiO3 , are best fit by a 10% disordering of the cation... FeTiO3 , and might also be useful for LiNbO3. 3 30. 14 r ’ + " ’ " _ "i i I "i . . I n m ~ ~ l ’ == h ao ’ ’ ’ + ’ - ’ a ’ ’ ’ - B. Anomalously high

Measurement of Perceived Stress in Age-Related Macular Degeneration.

PubMed

Dougherty, Bradley E; Cooley, San-San L; Davidorf, Frederick H

2017-03-01

To validate the Perceived Stress Scale (PSS) in patients with age-related macular degeneration (AMD) using Rasch analysis. Study participants with AMD were recruited from the retina service of the Department of Ophthalmology at the Ohio State University during clinical visits for treatment or observation. Visual acuity with habitual distance correction was assessed. A 10-item version of the PSS was administered in large print or by reading the items to the patient. Rasch analysis was used to investigate the measurement properties of the PSS, including fit to the model, ability to separate between people with different levels of perceived stress, category response structure performance, and unidimensionality. A total of 137 patients with a diagnosis of AMD were enrolled. The mean (±SD) age of participants was 82 ± 9 years. Fifty-four percent were female. Median Early Treatment of Diabetic Retinopathy Study (ETDRS) visual acuity of the better eye was 65 letters (Snellen 20/50), with a range of approximately 20/800 to 20/15. Forty-seven percent of participants were receiving an anti-VEGF injection on the day of the study visit. The response category structure was appropriate. One item, "How often have you felt confident in your ability to handle your personal problems?" was removed due to poor fit statistics. The remaining nine items showed good fit to the model, acceptable measurement precision as assessed by the Rasch person separation statistic, and unidimensionality. There was some evidence of differential item functioning by age and visual acuity. The Perceived Stress Scale demonstrated acceptable measurement properties and may be useful for the measurement of perceived stress in patients with AMD.

The mechanics of surface expansion anisotropy in Medicago truncatula root hairs.

PubMed

Dumais, Jacques; Long, Sharon R; Shaw, Sidney L

2004-10-01

Wall expansion in tip-growing cells shows variations according to position and direction. In Medicago truncatula root hairs, wall expansion exhibits a strong meridional gradient with a maximum near the pole of the cell. Root hair cells also show a striking expansion anisotropy, i.e. over most of the dome surface the rate of circumferential wall expansion exceeds the rate of meridional expansion. Concomitant measurements of expansion rates and wall stresses reveal that the extensibility of the cell wall must vary abruptly along the meridian of the cell to maintain the gradient of wall expansion. To determine the mechanical basis of expansion anisotropy, we compared measurements of wall expansion with expansion patterns predicted from wall structural models that were either fully isotropic, transversely isotropic, or fully anisotropic. Our results indicate that a model based on a transversely isotropic wall structure can provide a good fit of the data although a fully anisotropic model offers the best fit overall. We discuss how such mechanical properties could be controlled at the microstructural level.

Shallow seismicity in volcanic system: what role does the edifice play?

NASA Astrophysics Data System (ADS)

Bean, Chris; Lokmer, Ivan

2017-04-01

Seismicity in the upper two kilometres in volcanic systems is complex and very diverse in nature. The origins lie in the multi-physics nature of source processes and in the often extreme heterogeneity in near surface structure, which introduces strong seismic wave propagation path effects that often 'hide' the source itself. Other complicating factors are that we are often in the seismic near-field so waveforms can be intrinsically more complex than in far-field earthquake seismology. The traditional focus for an explanation of the diverse nature of shallow seismic signals is to call on the direct action of fluids in the system. Fits to model data are then used to elucidate properties of the plumbing system. Here we show that solutions based on these conceptual models are not unique and that models based on a diverse range of quasi-brittle failure of low stiffness near surface structures are equally valid from a data fit perspective. These earthquake-like sources also explain aspects of edifice deformation that are as yet poorly quantified.

XAFS Debye-Waller Factors Temperature-Dependent Expressions for Fe+2-Porphyrin Complexes

NASA Astrophysics Data System (ADS)

Dimakis, Nicholas; Bunker, Grant

2007-02-01

We present an efficient and accurate method for directly calculating single and multiple scattering X-ray absorption fine structure (XAFS) thermal Debye-Waller factors for Fe+2 -porphiryn complexes. The number of multiple scattering Debye-Waller factors on metal porphyrin centers exceeds the number of available parameters that XAFS experimental data can support during fitting with simulated spectra. Using the Density Functional Theory (DFT) under the hybrid functional of X3LYP, phonon normal mode spectrum properties are used to express the mean square variation of the half-scattering path length for a Fe+2 -porphiryn complex as a function of temperature for the most important single and multiple scattering paths of the complex thus virtually eliminating them from the fitting procedure. Modeled calculations are compared with corresponding values obtained from DFT-built and optimized Fe+2 -porphyrin bis-histidine structure as well as from experimental XAFS spectra previously reported. An excellent agreement between calculated and reference Debye-Waller factors for Fe+2-porphyrins is obtained.

Bonding properties of FCC-like Au 44 (SR) 28 clusters from X-ray absorption spectroscopy

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

Yang, Rui; Chevrier, Daniel M.; Zeng, Chenjie

Thiolate-protected gold clusters with precisely controlled atomic composition have recently emerged as promising candidates for a variety of applications because of their unique optical, electronic, and catalytic properties. The recent discovery of the Au44(SR)28 total structure is considered as an interesting finding in terms of the face-centered cubic (FCC)-like core structure in small gold-thiolate clusters. Herein, the unique bonding properties of Au44(SR)28 is analyzed using temperature-dependent X-ray absorption spectroscopy (XAS) measurements at the Au L3-edge and compared with other FCC-like clusters such as Au36(SR)24 and Au28(SR)20. A negative thermal expansion was detected for the Au–Au bonds of the metal coremore » (the first Au–Au shell) and was interpreted based on the unique Au core structure consisting of the Au4 units. EXAFS fitting results from Au28(SR)20, Au36(SR)24, and Au44(SR)28 show a size-dependent negative thermal expansion behavior in the first Au–Au shell, further highlighting the importance of the Au4 units in determining the Au core bonding properties and shedding light on the growth mechanism of these FCC-like Au clusters.« less

Tuning of electronic band gaps and optoelectronic properties of binary strontium chalcogenides by means of doping of magnesium atom(s)- a first principles based theoretical initiative with mBJ, B3LYP and WC-GGA functionals

NASA Astrophysics Data System (ADS)

Debnath, Bimal; Sarkar, Utpal; Debbarma, Manish; Bhattacharjee, Rahul; Chattopadhyaya, Surya

2018-02-01

First principle based theoretical initiative is taken to tune the optoelectronic properties of binary strontium chalcogenide semiconductors by doping magnesium atom(s) into their rock-salt unit cells at specific concentrations x = 0.0, 0.25, 0.50, 0.75 and 1.0 and such tuning is established by studying structural, electronic and optical properties of designed binary compounds and ternary alloys employing WC-GGA, B3LYP and mBJ exchange-correlation functionals. Band structure of each compound is constructed and respective band gaps under all the potential schemes are measured. The band gap bowing and its microscopic origin are calculated using quadratic fit and Zunger's approach, respectively. The atomic and orbital origins of electronic states in the band structure of any compound are explored from its density of states. The nature of chemical bonds between the constituent atoms in each compound is explored from the valence electron density contour plots. Optical properties of any specimen are explored from the computed spectra of its dielectric function, refractive index, extinction coefficient, normal incidence reflectivity, optical conductivity optical absorption and energy loss function. Several calculated results are compared with available experimental and earlier theoretical data.

Comparison of spatially and temporally resolved diffuse transillumination measurement systems for extraction of optical properties of scattering media.

PubMed

Ortiz-Rascón, E; Bruce, N C; Garduño-Mejía, J; Carrillo-Torres, R; Hernández-Paredes, J; Álvarez-Ramos, M E

2017-11-20

This paper discusses the main differences between two different methods for determining the optical properties of tissue optical phantoms by fitting the spatial and temporal intensity distribution functions to the diffusion approximation theory. The consistency in the values of the optical properties is verified by changing the width of the recipient containing the turbid medium; as the optical properties are an intrinsic value of the scattering medium, independently of the recipient width, the stability in these values for different widths implies a better measurement system for the acquisition of the optical properties. It is shown that the temporal fitting method presents higher stability than the spatial fitting method; this is probably due to the addition of the time of flight parameter into the diffusion theory.

Simulation Study on Fit Indexes in CFA Based on Data with Slightly Distorted Simple Structure

ERIC Educational Resources Information Center

Beauducel, Andre; Wittmann, Werner W.

2005-01-01

Fit indexes were compared with respect to a specific type of model misspecification. Simple structure was violated with some secondary loadings that were present in the true models that were not specified in the estimated models. The c2 test, Comparative Fit Index, Goodness-of-Fit Index, Incremental Fit Index, Nonnormed Fit Index, root mean…

The Psychometric Properties of the Center for Epidemiologic Studies Depression Scale in Chinese Primary Care Patients: Factor Structure, Construct Validity, Reliability, Sensitivity and Responsiveness.

PubMed

Chin, Weng Yee; Choi, Edmond P H; Chan, Kit T Y; Wong, Carlos K H

2015-01-01

The Center for Epidemiologic Studies Depression Scale (CES-D) is a commonly used instrument to measure depressive symptomatology. Despite this, the evidence for its psychometric properties remains poorly established in Chinese populations. The aim of this study was to validate the use of the CES-D in Chinese primary care patients by examining factor structure, construct validity, reliability, sensitivity and responsiveness. The psychometric properties were assessed amongst a sample of 3686 Chinese adult primary care patients in Hong Kong. Three competing factor structure models were examined using confirmatory factor analysis. The original CES-D four-structure model had adequate fit, however the data was better fit into a bi-factor model. For the internal construct validity, corrected item-total correlations were 0.4 for most items. The convergent validity was assessed by examining the correlations between the CES-D, the Patient Health Questionnaire 9 (PHQ-9) and the Short Form-12 Health Survey (version 2) Mental Component Summary (SF-12 v2 MCS). The CES-D had a strong correlation with the PHQ-9 (coefficient: 0.78) and SF-12 v2 MCS (coefficient: -0.75). Internal consistency was assessed by McDonald's omega hierarchical (ωH). The ωH value for the general depression factor was 0.855. The ωH values for "somatic", "depressed affect", "positive affect" and "interpersonal problems" were 0.434, 0.038, 0.738 and 0.730, respectively. For the two-week test-retest reliability, the intraclass correlation coefficient was 0.91. The CES-D was sensitive in detecting differences between known groups, with the AUC >0.7. Internal responsiveness of the CES-D to detect positive and negative changes was satisfactory (with p value <0.01 and all effect size statistics >0.2). The CES-D was externally responsive, with the AUC>0.7. The CES-D appears to be a valid, reliable, sensitive and responsive instrument for screening and monitoring depressive symptoms in adult Chinese primary care patients. In its original four-factor and bi-factor structure, the CES-D is supported for cross-cultural comparisons of depression in multi-center studies.

Psychometric structure of the Chinese Multiethnic Adolescent Cultural Identity Questionnaire.

PubMed

Hu, Fa-Wen; Wang, Pei; Li, Li-Ju

2014-12-01

In this study, we used the Chinese Multiethnic Adolescent Cultural Identity Questionnaire (CMACIQ) and collected valid data from 1,036 participants to systematically examine the mental model of cultural identity in Chinese multiethnic adolescents. Exploratory factor analysis and structural equation modeling were performed on the data to discover the factor structure and dimensions of cultural identity. The psychometric properties of the scale were rigorously validated in 2,744 new multiethnic participants from 5 native ethnic groups in Yunnan province in China. The results indicated that CMACIQ had reasonable metric properties and good fit indices. The hierarchical model of cultural identity consisted of 2 second-order factors, Ethnic Cultural Identity and Mainstream Cultural Identity in School. The first higher order factor was composed of preference for ethnic things, ethnic acceptance, religious belief, and ethnic convention, while the second comprised 2 first-order factors, Social Norms and Dominant Culture. The potential application and limitations of CMACIQ are discussed. (c) 2014 APA, all rights reserved.

The biosynthesis, structure and gelatinization properties of starches from wild and cultivated African rice species (Oryza barthii and Oryza glaberrima).

PubMed

Wang, Kai; Wambugu, Peterson W; Zhang, Bin; Wu, Alex Chi; Henry, Robert J; Gilbert, Robert G

2015-09-20

The molecular structure and gelatinization properties of starches from domesticated African rice (Oryza glaberrima) and its wild progenitor (Oryza barthii) are determined and comparison made with Asian domesticated rice (Oryza sativa), the commonest commercial rice. This suggests possible enzymatic processes contributing to the unique traits of the African varieties. These have similar starch structures, including smaller amylose molecules, but larger amounts of amylose chains across the whole amylose chain-length distribution, and higher amylose contents, than O. sativa. They also show a higher proportion of two- and three-lamellae spanning amylopectin branch chains (degree of polymerization 34-100) than O. sativa, which contributes to their higher gelatinization temperatures. Fitting amylopectin chain-length distribution with a biosynthesis-based mathematical model suggests that the reason for this difference might be because O. glaberrima and O. barthii have more active SSIIIa and/or less active SBEIIb enzymes. Copyright © 2015 Elsevier Ltd. All rights reserved.

Complex life cycles in a pond food web: effects of life stage structure and parasites on network properties, trophic positions and the fit of a probabilistic niche model.

PubMed

Preston, Daniel L; Jacobs, Abigail Z; Orlofske, Sarah A; Johnson, Pieter T J

2014-03-01

Most food webs use taxonomic or trophic species as building blocks, thereby collapsing variability in feeding linkages that occurs during the growth and development of individuals. This issue is particularly relevant to integrating parasites into food webs because parasites often undergo extreme ontogenetic niche shifts. Here, we used three versions of a freshwater pond food web with varying levels of node resolution (from taxonomic species to life stages) to examine how complex life cycles and parasites alter web properties, the perceived trophic position of organisms, and the fit of a probabilistic niche model. Consistent with prior studies, parasites increased most measures of web complexity in the taxonomic species web; however, when nodes were disaggregated into life stages, the effects of parasites on several network properties (e.g., connectance and nestedness) were reversed, due in part to the lower trophic generality of parasite life stages relative to free-living life stages. Disaggregation also reduced the trophic level of organisms with either complex or direct life cycles and was particularly useful when including predation on parasites, which can inflate trophic positions when life stages are collapsed. Contrary to predictions, disaggregation decreased network intervality and did not enhance the fit of a probabilistic niche model to the food webs with parasites. Although the most useful level of biological organization in food webs will vary with the questions of interest, our results suggest that disaggregating species-level nodes may refine our perception of how parasites and other complex life cycle organisms influence ecological networks.

Panchromatic SED modelling of spatially resolved galaxies

NASA Astrophysics Data System (ADS)

Smith, Daniel J. B.; Hayward, Christopher C.

2018-05-01

We test the efficacy of the energy-balance spectral energy distribution (SED) fitting code MAGPHYS for recovering the spatially resolved properties of a simulated isolated disc galaxy, for which it was not designed. We perform 226 950 MAGPHYS SED fits to regions between 0.2 and 25 kpc in size across the galaxy's disc, viewed from three different sight-lines, to probe how well MAGPHYS can recover key galaxy properties based on 21 bands of UV-far-infrared model photometry. MAGPHYS yields statistically acceptable fits to >99 per cent of the pixels within the r-band effective radius and between 59 and 77 percent of pixels within 20 kpc of the nucleus. MAGPHYS is able to recover the distribution of stellar mass, star formation rate (SFR), specific SFR, dust luminosity, dust mass, and V-band attenuation reasonably well, especially when the pixel size is ≳ 1 kpc, whereas non-standard outputs (stellar metallicity and mass-weighted age) are recovered less well. Accurate recovery is more challenging in the smallest sub-regions of the disc (pixel scale ≲ 1 kpc), where the energy balance criterion becomes increasingly incorrect. Estimating integrated galaxy properties by summing the recovered pixel values, the true integrated values of all parameters considered except metallicity and age are well recovered at all spatial resolutions, ranging from 0.2 kpc to integrating across the disc, albeit with some evidence for resolution-dependent biases. These results must be considered when attempting to analyse the structure of real galaxies with actual observational data, for which the `ground truth' is unknown.

The self-transcendence scale: an investigation of the factor structure among nursing home patients.

PubMed

Haugan, Gørill; Rannestad, Toril; Garåsen, Helge; Hammervold, Randi; Espnes, Geir Arild

2012-09-01

Self-transcendence, the ability to expand personal boundaries in multiple ways, has been found to provide well-being. The purpose of this study was to examine the dimensionality of the Norwegian version of the Self-Transcendence Scale, which comprises 15 items. Reed's empirical nursing theory of self-transcendence provided the theoretical framework; self-transcendence includes an interpersonal, intrapersonal, transpersonal, and temporal dimension. Cross-sectional data were obtained from a sample of 202 cognitively intact elderly patients in 44 Norwegian nursing homes. Exploratory factor analysis revealed two and four internally consistent dimensions of self-transcendence, explaining 35.3% (two factors) and 50.7% (four factors) of the variance, respectively. Confirmatory factor analysis indicated that the hypothesized two- and four-factor models fitted better than the one-factor model (cx (2), root mean square error of approximation, standardized root mean square residual, normed fit index, nonnormed fit index, comparative fit index, goodness-of-fit index, and adjusted goodness-of-fit index). The findings indicate self-transcendence as a multifactorial construct; at present, we conclude that the two-factor model might be the most accurate and reasonable measure of self-transcendence. This research generates insights in the application of the widely used Self-Transcendence Scale by investigating its psychometric properties by applying a confirmatory factor analysis. It also generates new research-questions on the associations between self-transcendence and well-being.

Long- and Short-Range Structure of Ferrimagnetic Iron-Chromium Maghemites.

PubMed

García-Guaderrama, Marco; Montero-Cabrera, María E; Morán, Emilio; Alario-Franco, Miguel A; Fuentes-Cobas, Luis E; Macías-Ríos, Edgar; Esparza-Ponce, Hilda E; Fuentes-Montero, María E

2015-12-07

Maghemite-like materials containing Fe(3+) and Cr(3+) in comparable amounts have been prepared by solution-combustion synthesis. The conditions of synthesis and the magnetic properties are described. These materials are ferrimagnetic and are much more stable than pure iron maghemite since their maghemite-hematite transformation takes place at about ∼ 700 °C instead of ∼ 300 °C, as usually reported. These materials were studied by synchrotron radiation X-ray diffraction (XRD) and by X-ray absorption fine structure (XAFS) of the K-absorption edge of two elements. High-resolution XRD patterns were processed by means of the Rietveld method. Thus, maghemites were studied by XAFS in both Fe and Cr K-edges to clarify the short-range structure of the investigated systems. Pre-edge decomposition and theoretical modeling of X-ray absorption near edge structure transitions were performed. The extended X-ray absorption fine structure (EXAFS) spectra were fitted considering the facts that the central atom of Fe is able to occupy octahedral and tetrahedral sites, each with a weight adjustment, while Cr occupies only octahedral sites. Interatomic distances were determined for x = 1, by fitting simultaneously both Fe and Cr K-edges average EXAFS spectra. The results showed that the cation vacancies tend to follow a regular pattern within the structure of the iron-chromium maghemite (FeCrO3).

Influence of structural integration and fascial fitness on body image and the perception of back pain.

PubMed

Baur, Heidi; Gatterer, Hannes; Hotter, Barbara; Kopp, Martin

2017-06-01

[Purpose] The aim of this study was to examine the influence of Structural Integration and Fascial Fitness, a new form of physical exercise, on body image and the perception of back pain. [Subjects and Methods] In total, 33 participants with non-specific back pain were split into two groups and performed three sessions of Structural Integration or Fascial Fitness within a 3-week period. Before and after the interventions, perception of back pain and body image were evaluated using standardized questionnaires. [Results] Structural Integration significantly decreased non-specified back pain and improved both "negative body image" and "vital body dynamics". Fascial Fitness led to a significant improvement on the "negative body image" subscale. Benefits of Structural Integration did not significantly vary in magnitude from those for fascial fitness. [Conclusion] Both Structural Integration and Fascial Fitness can lead to a more positive body image after only three sessions. Moreover, the therapeutic technique of Structural Integration can reduce back pain.

Electronic structure modeling of InAs/GaSb superlattices with hybrid density functional theory

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

Garwood, Tristan; Modine, Normand A.; Krishna, S.

2016-12-18

The application of first-principles calculations holds promise for greatly improving our understanding of semiconductor superlattices. By developing a procedure to accurately predict band gaps using hybrid density functional theory, it lays the groundwork for future studies investigating more nuanced properties of these structures. Our approach allows a priori prediction of the properties of SLS structures using only the band gaps of the constituent materials. Furthermore, it should enable direct investigation of the effects of interface structure, e.g., intermixing or ordering at the interface, on SLS properties. In this paper, we present band gap data for various InAs/GaSb type-II superlattice structuresmore » calculated using the generalized Kohn-Sham formulation of density functional theory. A PBE0-type hybrid functional was used, and the portion of the exact exchange was tuned to fit the band gaps of the binary compounds InAs and GaSb with the best agreement to bulk experimental values obtained with 18% of the exact exchange. The heterostructures considered in this study are 6 monolayer (ML) InAs/6 ML GaSb, 8 ML InAs/8 ML GaSb and 10 ML InAs/10 ML GaSb with deviations from the experimental band gaps ranging from 3% to 11%.« less

Optical and structural characterization of Ge clusters embedded in ZrO2

NASA Astrophysics Data System (ADS)

Agocs, E.; Zolnai, Z.; Rossall, A. K.; van den Berg, J. A.; Fodor, B.; Lehninger, D.; Khomenkova, L.; Ponomaryov, S.; Gudymenko, O.; Yukhymchuk, V.; Kalas, B.; Heitmann, J.; Petrik, P.

2017-11-01

The change of optical and structural properties of Ge nanoclusters in ZrO2 matrix have been investigated by spectroscopic ellipsometry versus annealing temperatures. Radio-frequency top-down magnetron sputtering approach was used to produce the samples of different types, i.e. single-layers of pure Ge, pure ZrO2 and Ge-rich-ZrO2 as well as multi-layers stacked of 40 periods of 5-nm-Ge-rich-ZrO2 layers alternated by 5-nm-ZrO2 ones. Germanium nanoclusters in ZrO2 host were formed by rapid-thermal annealing at 600-800 °C during 30 s in nitrogen atmosphere. Reference optical properties for pure ZrO2 and pure Ge have been extracted using single-layer samples. As-deposited multi-layer structures can be perfectly modeled using the effective medium theory. However, annealed multi-layers demonstrated a significant diffusion of elements that was confirmed by medium energy ion scattering measurements. This fact prevents fitting of such annealed structure either by homogeneous or by periodic multi-layer models.

Psychometric properties of the SDM-Q-9 questionnaire for shared decision-making in multiple sclerosis: item response theory modelling and confirmatory factor analysis.

PubMed

Ballesteros, Javier; Moral, Ester; Brieva, Luis; Ruiz-Beato, Elena; Prefasi, Daniel; Maurino, Jorge

2017-04-22

Shared decision-making is a cornerstone of patient-centred care. The 9-item Shared Decision-Making Questionnaire (SDM-Q-9) is a brief self-assessment tool for measuring patients' perceived level of involvement in decision-making related to their own treatment and care. Information related to the psychometric properties of the SDM-Q-9 for multiple sclerosis (MS) patients is limited. The objective of this study was to assess the performance of the items composing the SDM-Q-9 and its dimensional structure in patients with relapsing-remitting MS. A non-interventional, cross-sectional study in adult patients with relapsing-remitting MS was conducted in 17 MS units throughout Spain. A nonparametric item response theory (IRT) analysis was used to assess the latent construct and dimensional structure underlying the observed responses. A parametric IRT model, General Partial Credit Model, was fitted to obtain estimates of the relationship between the latent construct and item characteristics. The unidimensionality of the SDM-Q-9 instrument was assessed by confirmatory factor analysis. A total of 221 patients were studied (mean age = 42.1 ± 9.9 years, 68.3% female). Median Expanded Disability Status Scale score was 2.5 ± 1.5. Most patients reported taking part in each step of the decision-making process. Internal reliability of the instrument was high (Cronbach's α = 0.91) and the overall scale scalability score was 0.57, indicative of a strong scale. All items, except for the item 1, showed scalability indices higher than 0.30. Four items (items 6 through to 9) conveyed more than half of the SDM-Q-9 overall information (67.3%). The SDM-Q-9 was a good fit for a unidimensional latent structure (comparative fit index = 0.98, root-mean-square error of approximation = 0.07). All freely estimated parameters were statistically significant (P < 0.001). All items presented standardized parameter estimates with salient loadings (>0.40) with the exception of item 1 which presented the lowest loading (0.26). Items 6 through to 8 were the most relevant items for shared decision-making. The SDM-Q-9 presents appropriate psychometric properties and is therefore useful for assessing different aspects of shared decision-making in patients with multiple sclerosis.

Neuronal boost to evolutionary dynamics

PubMed Central

de Vladar, Harold P.; Szathmáry, Eörs

2015-01-01

Standard evolutionary dynamics is limited by the constraints of the genetic system. A central message of evolutionary neurodynamics is that evolutionary dynamics in the brain can happen in a neuronal niche in real time, despite the fact that neurons do not reproduce. We show that Hebbian learning and structural synaptic plasticity broaden the capacity for informational replication and guided variability provided a neuronally plausible mechanism of replication is in place. The synergy between learning and selection is more efficient than the equivalent search by mutation selection. We also consider asymmetric landscapes and show that the learning weights become correlated with the fitness gradient. That is, the neuronal complexes learn the local properties of the fitness landscape, resulting in the generation of variability directed towards the direction of fitness increase, as if mutations in a genetic pool were drawn such that they would increase reproductive success. Evolution might thus be more efficient within evolved brains than among organisms out in the wild. PMID:26640653

Evolution of Boolean networks under selection for a robust response to external inputs yields an extensive neutral space

NASA Astrophysics Data System (ADS)

Szejka, Agnes; Drossel, Barbara

2010-02-01

We study the evolution of Boolean networks as model systems for gene regulation. Inspired by biological networks, we select simultaneously for robust attractors and for the ability to respond to external inputs by changing the attractor. Mutations change the connections between the nodes and the update functions. In order to investigate the influence of the type of update functions, we perform our simulations with canalizing as well as with threshold functions. We compare the properties of the fitness landscapes that result for different versions of the selection criterion and the update functions. We find that for all studied cases the fitness landscape has a plateau with maximum fitness resulting in the fact that structurally very different networks are able to fulfill the same task and are connected by neutral paths in network (“genotype”) space. We find furthermore a connection between the attractor length and the mutational robustness, and an extremely long memory of the initial evolutionary stage.

Role models for complex networks

NASA Astrophysics Data System (ADS)

Reichardt, J.; White, D. R.

2007-11-01

We present a framework for automatically decomposing (“block-modeling”) the functional classes of agents within a complex network. These classes are represented by the nodes of an image graph (“block model”) depicting the main patterns of connectivity and thus functional roles in the network. Using a first principles approach, we derive a measure for the fit of a network to any given image graph allowing objective hypothesis testing. From the properties of an optimal fit, we derive how to find the best fitting image graph directly from the network and present a criterion to avoid overfitting. The method can handle both two-mode and one-mode data, directed and undirected as well as weighted networks and allows for different types of links to be dealt with simultaneously. It is non-parametric and computationally efficient. The concepts of structural equivalence and modularity are found as special cases of our approach. We apply our method to the world trade network and analyze the roles individual countries play in the global economy.

Construct validity of the Swedish version of the revised piper fatigue scale in an oncology sample--a Rasch analysis.

PubMed

Lundgren-Nilsson, Asa; Dencker, Anna; Jakobsson, Sofie; Taft, Charles; Tennant, Alan

2014-06-01

Fatigue is a common and distressing symptom in cancer patients due to both the disease and its treatments. The concept of fatigue is multidimensional and includes both physical and mental components. The 22-item Revised Piper Fatigue Scale (RPFS) is a multidimensional instrument developed to assess cancer-related fatigue. This study reports on the construct validity of the Swedish version of the RPFS from the perspective of Rasch measurement. The Swedish version of the RPFS was answered by 196 cancer patients fatigued after 4 to 5 weeks of curative radiation therapy. Data from the scale were fitted to the Rasch measurement model. This involved testing a series of assumptions, including the stochastic ordering of items, local response dependency, and unidimensionality. A series of fit statistics were computed, differential item functioning (DIF) was tested, and local response dependency was accommodated through testlets. The Behavioral, Affective and Sensory domains all satisfied the Rasch model expectations. No DIF was observed, and all domains were found to be unidimensional. The Mood/Cognitive scale failed to fit the model, and substantial multidimensionality was found. Splitting the scale between Mood and Cognitive items resolved fit to the Rasch model, and new domains were unidimensional without DIF. The current Rasch analyses add to the evidence of measurement properties of the scale and show that the RPFS has good psychometric properties and works well to measure fatigue. The original four-factor structure, however, was not supported. Copyright © 2014 International Society for Pharmacoeconomics and Outcomes Research (ISPOR). Published by Elsevier Inc. All rights reserved.

A comprehensive investigation of structural, morphological, hydrogen absorption and magnetic properties of MmNi4.22Co0.48Mn0.15Al0.15 alloy

NASA Astrophysics Data System (ADS)

Zareii, Seyyed Mojtaba; Arabi, Hadi; Pourarian, Faiz

2014-05-01

A comprehensive study of structural, morphological, hydrogen absorption and magnetic properties of MmNi4.22 Co0.48Mn0.15Al0.15 alloy as a promising hydrogen storage media was investigated. The X-ray diffraction (XRD) profiles show that the alloy maintains its crystal structure (hexagonal LaNi5-type) even after 30 hydrogenation/dehydrogenation (H/D) cycles. However, the XRD peaks are found to be slightly broadened after cycling. SEM images reveal that particles size of the cycled sample decreases, with more uniform particle size distribution compared to noncycled ones. The pressure-composition (PC) isotherms and kinetics curves of hydrogen absorption reaction were obtained at different working temperatures by using a homemade Sievert apparatus. The enthalpy and entropy of hydride formation of the alloy were evaluated. Furthermore, the Jander diffusion and Johnson-Mehl-Avrami models as the fitting models were employed to study the kinetic mechanism of hydriding reaction and its activation energy. The room temperature magnetic measurements indicate that the milling and H/D cycling change the magnetic properties of the as-annealed alloy.

Properties of Polycyclic Aromatic Hydrocarbons in the Northwest Photon Dominated Region of NGC 7023. I. PAH Size, Charge, Composition, and Structure Distribution

NASA Technical Reports Server (NTRS)

Boersma, C.; Bregman, Jesse; Allamandola, L. J

2013-01-01

Polycyclic aromatic hydrocarbon (PAH) emission in the Spitzer Infrared Spectrograph spectral map of the northwest photon dominated region (PDR) in NGC 7023 was analyzed exclusively using PAH spectra from the NASA Ames PAH IR Spectroscopic Database (www.astrochem.org/pahdb). The 5-15 micron spectrum at each pixel is fitted using a non-negative-least-squares fitting approach. The fits are of good quality, allowing decomposition of the PAH emission into four subclasses: size, charge, composition, and hydrogen adjacency (structure). Maps tracing PAH subclass distributions across the region paint a coherent astrophysical picture. Once past some 20 seconds of arc from HD 200775, the emission is dominated by the more stable, large, symmetric, compact PAH cations with smaller, neutral PAHs taking over along the lines-of-sight toward the more distant molecular cloud. The boundary between the PDR and the denser cloud material shows up as a distinct discontinuity in the breakdown maps. Noteworthy is the requirement for PANH cations to fit the bulk of the 6.2 and 11.0 micron features and the indication of PAH photo-dehydrogenation and fragmentation close to HD 200775. Decomposition of the spectral maps into "principal" subclass template spectra provides additional insight into the behavior of each subclass. However, the general applicability of this computationally more efficient approach is presently undetermined. This is the first time the spectra of individual PAHs are exclusively used to fit the 5-15 micron region and analyze the spatial behavior of the aromatic infrared bands, providing fundamental, new information about astronomical PAH subpopulations including their dependence on, and response to, changes in local conditions.

Properties of Polycyclic Aromatic Hydrocarbons in the Northwest Photon Dominated Region of NGC 7023. I. PAH Size, Charge, Composition, and Structure Distribution

NASA Astrophysics Data System (ADS)

Boersma, C.; Bregman, J. D.; Allamandola, L. J.

2013-06-01

Polycyclic aromatic hydrocarbon (PAH) emission in the Spitzer Infrared Spectrograph spectral map of the northwest photon dominated region (PDR) in NGC 7023 was analyzed exclusively using PAH spectra from the NASA Ames PAH IR Spectroscopic Database (www.astrochem.org/pahdb). The 5-15 μm spectrum at each pixel is fitted using a non-negative-least-squares fitting approach. The fits are of good quality, allowing decomposition of the PAH emission into four subclasses: size, charge, composition, and hydrogen adjacency (structure). Maps tracing PAH subclass distributions across the region paint a coherent astrophysical picture. Once past some 20 seconds of arc from HD 200775, the emission is dominated by the more stable, large, symmetric, compact PAH cations with smaller, neutral PAHs taking over along the lines-of-sight toward the more distant molecular cloud. The boundary between the PDR and the denser cloud material shows up as a distinct discontinuity in the breakdown maps. Noteworthy is the requirement for PANH cations to fit the bulk of the 6.2 and 11.0 μm features and the indication of PAH photo-dehydrogenation and fragmentation close to HD 200775. Decomposition of the spectral maps into "principal" subclass template spectra provides additional insight into the behavior of each subclass. However, the general applicability of this computationally more efficient approach is presently undetermined. This is the first time the spectra of individual PAHs are exclusively used to fit the 5-15 μm region and analyze the spatial behavior of the aromatic infrared bands, providing fundamental, new information about astronomical PAH subpopulations including their dependence on, and response to, changes in local conditions.

Psychometric Properties of the “Sport Motivation Scale (SMS)” Adapted to Physical Education

PubMed Central

Granero-Gallegos, Antonio; Baena-Extremera, Antonio; Gómez-López, Manuel; Sánchez-Fuentes, José Antonio; Abraldes, J. Arturo

2014-01-01

The aim of this study was to investigate the factor structure of a Spanish version of the Sport Motivation Scale adapted to physical education. A second aim was to test which one of three hypothesized models (three, five and seven-factor) provided best model fit. 758 Spanish high school students completed the Sport Motivation Scale adapted for Physical Education and also completed the Learning and Performance Orientation in Physical Education Classes Questionnaire. We examined the factor structure of each model using confirmatory factor analysis and also assessed internal consistency and convergent validity. The results showed that all three models in Spanish produce good indicators of fitness, but we suggest using the seven-factor model (χ2/gl = 2.73; ECVI = 1.38) as it produces better values when adapted to physical education, that five-factor model (χ2/gl = 2.82; ECVI = 1.44) and three-factor model (χ2/gl = 3.02; ECVI = 1.53). Key Points Physical education research conducted in Spain has used the version of SMS designed to assess motivation in sport, but validity reliability and validity results in physical education have not been reported. Results of the present study lend support to the factorial validity and internal reliability of three alternative factor structures (3, 5, and 7 factors) of SMS adapted to Physical Education in Spanish. Although all three models in Spanish produce good indicators of fitness, but we suggest using the seven-factor model. PMID:25435772

Magnetic properties of Zn0.9(Mn0.05,Ni0.05)O nanoparticle: Experimental and theoretical investigation

NASA Astrophysics Data System (ADS)

Mounkachi, O.; Lakhal, M.; Labrim, H.; Hamedoun, M.; Benyoussef, A.; El Kenz, A.; Loulidi, M.; Bhihi, M.

2012-06-01

The crystalline and magnetic properties of 5% Mn and 5% Ni co-doped nanocrystalline ZnO particles, obtained by the co-precipitation method, are performed. X-ray diffraction data revealed that Zn0.90Mn0.05Ni0.05O crystallizes in the monophasic wurtzite structure. DC magnetization measurement showed that the samples are paramagnetic at room temperature. However, a large increase in the magnetization is observed below 50 K. This behavior, along with the negative value of Weiss constant obtained from the linear fit of magnetic susceptibility data below room temperature, indicates ferrimagnetic behavior. The ferrimagnetic properties observed at low temperature are explained and confirmed from ab-initio calculations using the Korringa-Kohn-Rostoker method combined with the coherent potential approximation.

Computer codes for the evaluation of thermodynamic and transport properties for equilibrium air to 30000 K

NASA Technical Reports Server (NTRS)

Thompson, Richard A.; Lee, Kam-Pui; Gupta, Roop N.

1991-01-01

The computer codes developed here provide self-consistent thermodynamic and transport properties for equilibrium air for temperatures from 500 to 30000 K over a temperature range of 10 (exp -4) to 10 (exp -2) atm. These properties are computed through the use of temperature dependent curve fits for discrete values of pressure. Interpolation is employed for intermediate values of pressure. The curve fits are based on mixture values calculated from an 11-species air model. Individual species properties used in the mixture relations are obtained from a recent study by the present authors. A review and discussion of the sources and accuracy of the curve fitted data used herein are given in NASA RP 1260.

Materials Discovery via CALYPSO Methodology

NASA Astrophysics Data System (ADS)

Ma, Yanming

2014-03-01

Materials design has been the subject of topical interests in materials and physical sciences for long. Atomistic structures of materials occupy a central and often critical role, when establishing a correspondence between materials performance and their basic compositions. Theoretical prediction of atomistic structures of materials with the only given information of chemical compositions becomes crucially important, but it is extremely difficult as it basically involves in classifying a huge number of energy minima on the lattice energy surface. To tackle the problems, we have developed an efficient CALYPSO (Crystal structural AnLYsis by Particle Swarm Optimization) approach for structure prediction from scratch based on particle swarm optimization algorithm by taking the advantage of swarm intelligence and the spirit of structures smart learning. The method has been coded into CALYPSO software (http://www.calypso.cn) which is free for academic use. Currently, CALYPSO method is able to predict structures of three-dimensional crystals, isolated clusters or molecules, surface reconstructions, and two-dimensional layers. The applications of CALYPSO into purposed materials design of layered materials, high-pressure superconductors, and superhard materials were successfully made. Our design of superhard materials introduced a useful scheme, where the hardness value has been employed as the fitness function. This strategy might also be applicable into design of materials with other desired functional properties (e.g., thermoelectric figure of merit, topological Z2 number, etc.). For such a structural design, a well-understood structure to property formulation is required, by which functional properties of materials can be easily acquired at given structures. An emergent application is seen on design of photocatalyst materials.

An experimental and theoretical study of the adsorption removal of toluene and chlorobenzene on coconut shell derived carbon.

PubMed

Zhao, Xiaoyan; Zeng, Xiaolan; Qin, Yu; Li, Xiang; Zhu, Tianle; Tang, Xiaolong

2018-04-26

The adsorption performance of toluene and chlorobenzene on prepared coconut shell derived carbon (CDC) is investigated and compared with commercial activated carbon (CAC) by experiment and theory calculation. Textural properties of prepared adsorbents are characterized by N 2 adsorption, infrared spectra (FT-IR), Raman spectra and X-ray photoelectron spectra (XPS). Adsorption isotherms of toluene and chlorobenzene are obtained and fitted using structure optimizations, Grand Canonical Monte Carlo (GCMC) simulation and thermodynamic models. The results indicate that CDC shows better volatile organic compounds (VOCs) removal performance than CAC, and chlorobenzene is easily adsorbed than toluene. On the aspect of textural characteristics, CDC possesses more micropores ratio and narrower pore size distribution than CAC. Furthermore, amounts of electron-withdrawing carbonyl groups on the CAC surface reduce the electron density of adsorbents, thus weakening the interaction between VOCs and adsorbents. On the aspect of model fitting, the Yoon and Nelson (Y-N) and Dubinin-Astakhov (D-A) models can well describe the dynamic adsorption and the adsorption equilibrium of toluene and chlorobenzene on CDC respectively. It is believed that substituent groups of adsorbates, making the charge distribution deviate, lead to adsorption potentials of chlorobenzene larger than toluene. In general, both the pore structure and the surface property of adsorbents affect the VOCs adsorption behaviors on CDC. Copyright © 2018. Published by Elsevier Ltd.

Controllable Interfacial Coupling Effects on the Magnetic Dynamic Properties of Perpendicular [Co/Ni]5/Cu/TbCo Composite Thin Films.

PubMed

Tang, Minghong; Zhao, Bingcheng; Zhu, Weihua; Zhu, Zhendong; Jin, Q Y; Zhang, Zongzhi

2018-02-07

Dynamic magnetic properties in perpendicularly exchange-coupled [Co/Ni] 5 /Cu (t Cu = 0-2 nm)/TbCo structures show strong dependences on the interfacial antiferromagnetic strength J ex , which is controlled by the Cu interlayer thickness. The precession frequency f and effective damping constant α eff of a [Co/Ni] 5 multilayer differ distinctly for parallel (P) and antiparallel (AP) magnetization orientation states. For samples with a thin t Cu , f of the AP state is apparently higher, whereas α eff is lower than that in the P state, owing to the unidirectional exchange bias effect (H EB ) from the TbCo layer. The differences in f and α eff between the two states gradually decrease with increasing t Cu . By using a uniform precession model including an additional H EB term, the field-dependent frequency curves can be well-fitted, and the fitted H EB value is in good agreement with the experimental data. Moreover, the saturation damping constant α 0 displays a nearly linear correlation with J ex . It decreases significantly with J ex and eventually approaches a constant value of 0.027 at t Cu = 2 nm where J ex vanishes. These results provide a better understanding and effective control of magnetization dynamics in exchange-coupled composite structures for spintronic applications.

Calculation of phase diagrams for the FeCl2, PbCl2, and ZnCl2 binary systems by using molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Seo, Won-Gap; Matsuura, Hiroyuki; Tsukihashi, Fumitaka

2006-04-01

Recently, molecular dynamics (MD) simulation has been widely employed as a very useful method for the calculation of various physicochemical properties in the molten slags and fluxes. In this study, MD simulation has been applied to calculate the structural, transport, and thermodynamic properties for the FeCl2, PbCl2, and ZnCl2 systems using the Born—Mayer—Huggins type pairwise potential with partial ionic charges. The interatomic potential parameters were determined by fitting the physicochemical properties of iron chloride, lead chloride, and zinc chloride systems with experimentally measured results. The calculated structural, transport, and thermodynamic properties of pure FeCl2, PbCl2, and ZnCl2 showed the same tendency with observed results. Especially, the calculated structural properties of molten ZnCl2 and FeCl2 show the possibility of formation of polymeric network structures based on the ionic complexes of ZnCl{4/2-}, ZnCl{3/-}, FeCl{4/2-}, and FeCl{3/-}, and these calculations have successfully reproduced the measured results. The enthalpy, entropy, and Gibbs energy of mixing for the PbCl2-ZnCl2, FeCl2-PbCl2, and FeCl2-ZnCl2 systems were calculated based on the thermodynamic and structural parameters of each binary system obtained from MD simulation. The phase diagrams of the PbCl2-ZnCl2, FeCl2-PbCl2, and FeCl2-ZnCl2 systems estimated by using the calculated Gibbs energy of mixing reproduced the experimentally measured ones reasonably well.

Level-Specific Evaluation of Model Fit in Multilevel Structural Equation Modeling

ERIC Educational Resources Information Center

Ryu, Ehri; West, Stephen G.

2009-01-01

In multilevel structural equation modeling, the "standard" approach to evaluating the goodness of model fit has a potential limitation in detecting the lack of fit at the higher level. Level-specific model fit evaluation can address this limitation and is more informative in locating the source of lack of model fit. We proposed level-specific test…

Factor structure and psychometric properties of a Romanian translation of the drive for Muscularity Scale (DMS) in university men.

PubMed

Swami, Viren; Vintila, Mona; Tudorel, Otilia; Goian, Cosmin; Barron, David

2018-06-01

We examined the psychometric properties of a Romanian translation of the 15-item Drive for Muscularity Scale (DMS). Male university students from Romania (N = 343) completed the DMS, as well as measures of self-esteem, body appreciation, and muscle discrepancy. Exploratory factor analysis indicated that DMS scores reduced to two factors that related to muscularity-oriented attitudes and behaviours, with both first-order factors loading onto a higher-order factor. However, confirmatory factor analysis indicated that a model with two first-order factors and a higher-order factor had poor fit. A two-factor model without a higher-order construct achieved acceptable but mediocre fit. Scores on the two-factor DMS model had adequate internal consistency and demonstrated acceptable convergent validity (significant correlations with self-esteem, body appreciation, and muscle discrepancy). These results provide support for a two-factor model of DMS scores in a Romanian-speaking sample and extends the availability of the DMS to a rarely-examined linguistic group. Copyright © 2018 Elsevier Ltd. All rights reserved.

PF2fit: Polar Fast Fourier Matched Alignment of Atomistic Structures with 3D Electron Microscopy Maps.

PubMed

Bettadapura, Radhakrishna; Rasheed, Muhibur; Vollrath, Antje; Bajaj, Chandrajit

2015-10-01

There continue to be increasing occurrences of both atomistic structure models in the PDB (possibly reconstructed from X-ray diffraction or NMR data), and 3D reconstructed cryo-electron microscopy (3D EM) maps (albeit at coarser resolution) of the same or homologous molecule or molecular assembly, deposited in the EMDB. To obtain the best possible structural model of the molecule at the best achievable resolution, and without any missing gaps, one typically aligns (match and fits) the atomistic structure model with the 3D EM map. We discuss a new algorithm and generalized framework, named PF(2) fit (Polar Fast Fourier Fitting) for the best possible structural alignment of atomistic structures with 3D EM. While PF(2) fit enables only a rigid, six dimensional (6D) alignment method, it augments prior work on 6D X-ray structure and 3D EM alignment in multiple ways: Scoring. PF(2) fit includes a new scoring scheme that, in addition to rewarding overlaps between the volumes occupied by the atomistic structure and 3D EM map, rewards overlaps between the volumes complementary to them. We quantitatively demonstrate how this new complementary scoring scheme improves upon existing approaches. PF(2) fit also includes two scoring functions, the non-uniform exterior penalty and the skeleton-secondary structure score, and implements the scattering potential score as an alternative to traditional Gaussian blurring. Search. PF(2) fit utilizes a fast polar Fourier search scheme, whose main advantage is the ability to search over uniformly and adaptively sampled subsets of the space of rigid-body motions. PF(2) fit also implements a new reranking search and scoring methodology that considerably improves alignment metrics in results obtained from the initial search.

PF2 fit: Polar Fast Fourier Matched Alignment of Atomistic Structures with 3D Electron Microscopy Maps

PubMed Central

Bettadapura, Radhakrishna; Rasheed, Muhibur; Vollrath, Antje; Bajaj, Chandrajit

2015-01-01

There continue to be increasing occurrences of both atomistic structure models in the PDB (possibly reconstructed from X-ray diffraction or NMR data), and 3D reconstructed cryo-electron microscopy (3D EM) maps (albeit at coarser resolution) of the same or homologous molecule or molecular assembly, deposited in the EMDB. To obtain the best possible structural model of the molecule at the best achievable resolution, and without any missing gaps, one typically aligns (match and fits) the atomistic structure model with the 3D EM map. We discuss a new algorithm and generalized framework, named PF2 fit (Polar Fast Fourier Fitting) for the best possible structural alignment of atomistic structures with 3D EM. While PF2 fit enables only a rigid, six dimensional (6D) alignment method, it augments prior work on 6D X-ray structure and 3D EM alignment in multiple ways: Scoring. PF2 fit includes a new scoring scheme that, in addition to rewarding overlaps between the volumes occupied by the atomistic structure and 3D EM map, rewards overlaps between the volumes complementary to them. We quantitatively demonstrate how this new complementary scoring scheme improves upon existing approaches. PF2 fit also includes two scoring functions, the non-uniform exterior penalty and the skeleton-secondary structure score, and implements the scattering potential score as an alternative to traditional Gaussian blurring. Search. PF2 fit utilizes a fast polar Fourier search scheme, whose main advantage is the ability to search over uniformly and adaptively sampled subsets of the space of rigid-body motions. PF2 fit also implements a new reranking search and scoring methodology that considerably improves alignment metrics in results obtained from the initial search. PMID:26469938

Rietveld refinement, dielectric and magnetic properties of Nb modified Bi0.80Ba0.20FeO3 ceramic

NASA Astrophysics Data System (ADS)

Jangra, Sandhaya; Sanghi, Sujata; Agarwal, Ashish; Rangi, Manisha

2018-05-01

Bi0.80Ba0.20Fe0.95Nb0.05O3 ceramic has been prepared via conventional solid state reaction method. Structure analysis was carried out by X-ray diffraction (XRD) technique at room temperature. XRD pattern confirmed the crystalline nature of prepared sample. Rietveld analysis used for further structural investigations and confirmed the existence of rhombohedral symmetry (R3c space group). The dielectric response shows dispersion at lower frequency range and becomes frequency independent at high frequency. The approximation of conduction mechanism is determined by the temperature dependent behavior of frequency exponent `s'. Fitting results suggests the applicability of small polaron conduction mechanism at lower temperatures and CBH model at higher temperature. Room temperature magnetic measurements give the evidence of significant enhancement in magnetic properties with remanent magnetization (Mr = 0.1218 emu/g) and coercive field (Hc = 3.5342 kOe).

The Psychometric Evaluation of the Connor-Davidson Resilience Scale Using a Chinese Military Sample

PubMed Central

Xie, Yuanjun; Peng, Li; Zuo, Xin; Li, Min

2016-01-01

This study examined the psychometric properties of the Connor-Davidson Resilience Scale (CD-RISC) with a Chinese military population with the aim of finding a suitable instrument to quantify resilience in Chinese military service members. The confirmatory factor analysis results did not support the factorial structure of the original or the Chinese community version of the CD-RISC, but the exploratory factor analysis results revealed a three-factor model (composed of Competency, Toughness, and Adaptability) that seemed to fit. Moreover, the repeat confirmatory factory analysis replicated the three-factor model. Additionally, the CD-RISC with a Chinese military sample exhibited appropriate psychometric properties, including internal consistency, test-retest reliability, and structural and concurrent validity. The revised CD-RISC with a Chinese military sample provides insight into the resilience measurement framework and could be a reliable and valid measurement for evaluating resilience in a Chinese military population. PMID:26859484

Psychometric Assessment of the Child Surgery Worries Questionnaire Among Portuguese Children.

PubMed

Fernandes, Sara; Arriaga, Patrícia; Carvalho, Helena; Esteves, Francisco

2017-12-01

Worries are common in surgical patients, especially in children. The present study analyzed the factor structure and the psychometric properties of a Portuguese version of the Child Surgery Worries Questionnaire (CSWQ-P) in a Portuguese sample of 490 children. Exploratory factor analysis, conducted via principal axis factoring with oblimin rotation, provided evidence for a four-factor structure of the 21 item questionnaire. A confirmatory factor analysis was also conducted, showing the good fit of this solution. The CSWQ-P proved to have one more subscale than the original Spanish version CSWQ. Correlations with the children's trait anxiety provided evidence of convergent validity for the CSWQ-P. Females also scored higher on worries than males on all subscales. Psychometric properties of this revised version of the CSWQ provided support for use with young children, and indicate the CSWQ-P has value for use in healthcare practice and in clinical research.

Excitonic structure of the optical conductivity in MoS2 monolayers

NASA Astrophysics Data System (ADS)

Ridolfi, Emilia; Lewenkopf, Caio H.; Pereira, Vitor M.

2018-05-01

We investigate the excitonic spectrum of MoS2 monolayers and calculate its optical absorption properties over a wide range of energies. Our approach takes into account the anomalous screening in two dimensions and the presence of a substrate, both cast by a suitable effective Keldysh potential. We solve the Bethe-Salpeter equation using as a basis a Slater-Koster tight-binding model parameterized to fit the ab initio MoS2 band structure calculations. The resulting optical conductivity is in good quantitative agreement with existing measurements up to ultraviolet energies. We establish that the electronic contributions to the C excitons arise not from states at the Γ point, but from a set of k points over extended portions of the Brillouin zone. Our results reinforce the advantages of approaches based on effective models to expeditiously explore the properties and tunability of excitons in TMD systems.

A short generic measure of work stress in the era of globalization: effort-reward imbalance.

PubMed

Siegrist, Johannes; Wege, Natalia; Pühlhofer, Frank; Wahrendorf, Morten

2009-08-01

We evaluate psychometric properties of a short version of the original effort-reward imbalance (ERI) questionnaire. This measure is of interest in the context of assessing stressful work conditions in the era of economic globalization. In a representative sample of 10,698 employed men and women participating in the longitudinal Socio-Economic Panel (SOEP) in Germany, a short version of the ERI questionnaire was included in the 2006 panel wave. Structural equation modeling and logistic regression analysis were applied. In addition to satisfactory internal consistency of scales, a model representing the theoretical structure of the scales provided the best data fit in a competitive test (RMSEA = 0.059, CAIC = 4124.19). Scoring high on the ERI scales was associated with elevated risks of poor self-rated health. This short version of the ERI questionnaire reveals satisfactory psychometric properties, and can be recommended for further use in research and practice.

Hydrogen plasma treatment of very thin p-type nanocrystalline Si films grown by RF-PECVD in the presence of B(CH3)3

PubMed Central

Filonovich, Sergej Alexandrovich; Águas, Hugo; Busani, Tito; Vicente, António; Araújo, Andreia; Gaspar, Diana; Vilarigues, Marcia; Leitão, Joaquim; Fortunato, Elvira; Martins, Rodrigo

2012-01-01

We have characterized the structure and electrical properties of p-type nanocrystalline silicon films prepared by radio-frequency plasma-enhanced chemical vapor deposition and explored optimization methods of such layers for potential applications in thin-film solar cells. Particular attention was paid to the characterization of very thin (∼20 nm) films. The cross-sectional morphology of the layers was studied by fitting the ellipsometry spectra using a multilayer model. The results suggest that the crystallization process in a high-pressure growth regime is mostly realized through a subsurface mechanism in the absence of the incubation layer at the substrate-film interface. Hydrogen plasma treatment of a 22-nm-thick film improved its electrical properties (conductivity increased more than ten times) owing to hydrogen insertion and Si structure rearrangements throughout the entire thickness of the film. PMID:27877504

Effects of crystallite size on the structure and magnetism of ferrihydrite

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

Wang, Xiaoming; Zhu, Mengqiang; Koopal, Luuk K.

2015-12-15

The structure and magnetic properties of nano-sized (1.6 to 4.4 nm) ferrihydrite samples are systematically investigated through a combination of X-ray diffraction (XRD), X-ray pair distribution function (PDF), X-ray absorption spectroscopy (XAS) and magnetic analyses. The XRD, PDF and Fe K-edge XAS data of the ferrihydrite samples are all fitted well with the Michel ferrihydrite model, indicating similar local-, medium- and long-range ordered structures. PDF and XAS fitting results indicate that, with increasing crystallite size, the average coordination numbers of Fe–Fe and the unit cell parameter c increase, while Fe2 and Fe3 vacancies and the unit cell parameter a decrease.more » Mössbauer results indicate that the surface layer is relatively disordered, which might have been caused by the random distribution of Fe vacancies. These results support Hiemstra's surface-depletion model in terms of the location of disorder and the variations of Fe2 and Fe3 occupancies with size. Magnetic data indicate that the ferrihydrite samples show antiferromagnetism superimposed with a ferromagnetic-like moment at lower temperatures (100 K and 10 K), but ferrihydrite is paramagnetic at room temperature. In addition, both the magnetization and coercivity decrease with increasing ferrihydrite crystallite size due to strong surface effects in fine-grained ferrihydrites. Smaller ferrihydrite samples show less magnetic hyperfine splitting and a lower unblocking temperature (T B) than larger samples. The dependence of magnetic properties on grain size for nano-sized ferrihydrite provides a practical way to determine the crystallite size of ferrihydrite quantitatively in natural environments or artificial systems.« less

Correlation of fitness landscapes from three orthologous TIM barrels originates from sequence and structure constraints

PubMed Central

Chan, Yvonne H.; Venev, Sergey V.; Zeldovich, Konstantin B.; Matthews, C. Robert

2017-01-01

Sequence divergence of orthologous proteins enables adaptation to environmental stresses and promotes evolution of novel functions. Limits on evolution imposed by constraints on sequence and structure were explored using a model TIM barrel protein, indole-3-glycerol phosphate synthase (IGPS). Fitness effects of point mutations in three phylogenetically divergent IGPS proteins during adaptation to temperature stress were probed by auxotrophic complementation of yeast with prokaryotic, thermophilic IGPS. Analysis of beneficial mutations pointed to an unexpected, long-range allosteric pathway towards the active site of the protein. Significant correlations between the fitness landscapes of distant orthologues implicate both sequence and structure as primary forces in defining the TIM barrel fitness landscape and suggest that fitness landscapes can be translocated in sequence space. Exploration of fitness landscapes in the context of a protein fold provides a strategy for elucidating the sequence-structure-fitness relationships in other common motifs. PMID:28262665

Validation of the Polish version of the Multidimensional Body-Self Relations Questionnaire among women.

PubMed

Brytek-Matera, Anna; Rogoza, Radosław

2015-03-01

In Poland, appropriate means to assess body image are relatively limited. The aim of the study was to evaluate the psychometric properties of the Polish version of the Multidimensional Body-Self Relations Questionnaire (MBSRQ). To do so, a sample of 341 females ranging in age from 18 to 35 years (M = 23.09; SD = 3.14) participated in the present study. Owing to the fact that the confirmatory factor analysis of the original nine-factor model was not well fitted to the data (RMSEA = 0.06; CFI = 0.75) the exploratory approach was employed. Based on parallel analysis and minimum average partial an eight-factor structure of the Polish version of the MBSRQ was distinguished. Exploratory factor analysis revealed a factorial structure similar to the original version. The proposed model was tested using an exploratory structural equation modelling approach which resulted in good fit (RMSEA = 0.04; CFI = 0.91). In the present study, the internal reliability assessed by McDonald's ω coefficient amounts from 0.66 to 0.91. In conclusion, the Polish version of the MBSRQ is a useful measure for the attitudinal component of body image assessment.

Component analysis and initial validity of the exercise fear avoidance scale.

PubMed

Wingo, Brooks C; Baskin, Monica; Ard, Jamy D; Evans, Retta; Roy, Jane; Vogtle, Laura; Grimley, Diane; Snyder, Scott

2013-01-01

To develop the Exercise Fear Avoidance Scale (EFAS) to measure fear of exercise-induced discomfort. We conducted principal component analysis to determine component structure and Cronbach's alpha to assess internal consistency of the EFAS. Relationships between EFAS scores, BMI, physical activity, and pain were analyzed using multivariate regression. The best fit was a 3-component structure: weight-specific fears, cardiorespiratory fears, and musculoskeletal fears. Cronbach's alpha for the EFAS was α=.86. EFAS scores significantly predicted BMI, physical activity, and PDI scores. Psychometric properties of this scale suggest it may be useful for tailoring exercise prescriptions to address fear of exercise-related discomfort.

Thermoelectric properties of layered NaSbSe2.

PubMed

Putatunda, Aditya; Xing, Guangzong; Sun, Jifeng; Li, Yuwei; Singh, David J

2018-06-06

We investigate ordered monoclinic NaSbSe 2 as a thermoelectric using first principles calculations. We find that from an electronic point of view, ordered and oriented n-type NaSbSe 2 is comparable to the best known thermoelectric materials. This phase has a sufficiently large band gap for thermoelectric and solar absorber applications in contrast to the disordered phase which has a much narrower gap. The electronic structure shows anisotropic, non-parabolic bands. The results show a high Seebeck coefficient in addition to direction dependent high conductivity. The electronic structure quantified by an electron fitness function is very favorable, especially in the n-type case.

Effect of sintering on structure and magnetic properties of Mn-doped Zn ferrite

NASA Astrophysics Data System (ADS)

Farheen, Atiya; Singh, Rajender

2018-05-01

The Mn-doped zinc ferrites, MnxZn1-xFe2O4 (x= 0 and 0.1) were prepared using co-precipitation method. The as-prepared samples were sintered at different temperatures. The x-ray diffraction pattern for all the samples confirms single phase spinel structure with Fd-3m space group. The lattice parameters have been estimated using Rietveld fitting. The magnetic moment is found to increase with Mn-doping. The magnetization increases as the sintering temperature increases up to 1200°C. The as-prepared samples are super paramagnetic, while the sintered samples are ferrimagnetic in nature.

The Dimensions of Facebook Addiction as Measured by Facebook Addiction Italian Questionnaire and Their Relationships with Individual Differences.

PubMed

Caci, Barbara; Cardaci, Maurizio; Scrima, Fabrizio; Tabacchi, Marco Elio

2017-04-01

The studies reported analyze the factorial structure of Facebook Addiction Italian Questionnaire (FAIQ), a variant of 20-item Young's Internet Addiction Test (IAT). In Study 1, we tested FAIQ psychometric properties using exploratory factor analysis (EFA). In Study 2, we performed a confirmatory factor analysis (CFA) to verify the FAIQ factorial structure identified through EFA. Results from CFA confirm the presence of a four-factor model accounting for 58 percent of total variance, plus a general higher order factor that best fits the data. Further relationships between FAIQ factor scores, personality, and Facebook usage have been explored.

Thermoelectric properties of layered NaSbSe2

NASA Astrophysics Data System (ADS)

Putatunda, Aditya; Xing, Guangzong; Sun, Jifeng; Li, Yuwei; Singh, David J.

2018-06-01

We investigate ordered monoclinic NaSbSe2 as a thermoelectric using first principles calculations. We find that from an electronic point of view, ordered and oriented n-type NaSbSe2 is comparable to the best known thermoelectric materials. This phase has a sufficiently large band gap for thermoelectric and solar absorber applications in contrast to the disordered phase which has a much narrower gap. The electronic structure shows anisotropic, non-parabolic bands. The results show a high Seebeck coefficient in addition to direction dependent high conductivity. The electronic structure quantified by an electron fitness function is very favorable, especially in the n-type case.

THE PEAKS AND GEOMETRY OF FITNESS LANDSCAPES

PubMed Central

CRONA, KRISTINA; GREENE, DEVIN; BARLOW, MIRIAM

2012-01-01

Fitness landscapes are central in the theory of adaptation. Recent work compares global and local properties of fitness landscapes. It has been shown that multi-peaked fitness landscapes have a local property called reciprocal sign epistasis interactions. The converse is not true. We show that no condition phrased in terms of reciprocal sign epistasis interactions only, implies multiple peaks. We give a sufficient condition for multiple peaks phrased in terms of two-way interactions. This result is surprising since it has been claimed that no sufficient local condition for multiple peaks exist. We show that our result cannot be generalized to sufficient conditions for three or more peaks. Our proof depends on fitness graphs, where nodes represent genotypes and where arrows point toward more fit genotypes. We also use fitness graphs in order to give a new brief proof of the equivalent characterizations of fitness landscapes lacking genetic constraints on accessible mutational trajectories. We compare a recent geometric classification of fitness landscape based on triangulations of polytopes with qualitative aspects of gene interactions. One observation is that fitness graphs provide information not contained in the geometric classification. We argue that a qualitative perspective may help relating theory of fitness landscapes and empirical observations. PMID:23036916

Low-temperature crystal and magnetic structure of α – RuCl 3

DOE PAGES

Cao, Huibo B.; Yan, Jiaqiang; Bridges, Craig A.; ...

2016-04-19

Here, single crystals of the Kitaev spin-liquid candidate α – RuCl 3 have been studied to determine the low-temperature bulk properties, the structure, and the magnetic ground state. Refinements of x-ray diffraction data show that the low-temperature crystal structure is described by space group C2/m with a nearly perfect honeycomb lattice exhibiting less than 0.2% in-plane distortion. The as-grown single crystals exhibit only one sharp magnetic transition at T N = 7 K. The magnetic order below this temperature exhibits a propagation vector of k=(0,1,1/3), which coincides with a three-layer stacking of the C2/m unit cells. Magnetic transitions at highermore » temperatures up to 14 K can be introduced by deformations of the crystal that result in regions in the crystal with a two-layer stacking sequence. The best-fit symmetry-allowed magnetic structure of the as-grown crystals shows that the spins lie in the ac plane, with a zigzag configuration in each honeycomb layer. The three-layer repeat out-of-plane structure can be refined as a 120° spiral order or a collinear structure with a spin direction of 35° away from the a axis. The collinear spin configuration yields a slightly better fit and also is physically preferred. The average ordered moment in either structure is less than 0.45(5) μB per Ru 3+ ion.« less

Elastic and viscoelastic mechanical properties of brain tissues on the implanting trajectory of sub-thalamic nucleus stimulation.

PubMed

Li, Yan; Deng, Jianxin; Zhou, Jun; Li, Xueen

2016-11-01

Corresponding to pre-puncture and post-puncture insertion, elastic and viscoelastic mechanical properties of brain tissues on the implanting trajectory of sub-thalamic nucleus stimulation are investigated, respectively. Elastic mechanical properties in pre-puncture are investigated through pre-puncture needle insertion experiments using whole porcine brains. A linear polynomial and a second order polynomial are fitted to the average insertion force in pre-puncture. The Young's modulus in pre-puncture is calculated from the slope of the two fittings. Viscoelastic mechanical properties of brain tissues in post-puncture insertion are investigated through indentation stress relaxation tests for six interested regions along a planned trajectory. A linear viscoelastic model with a Prony series approximation is fitted to the average load trace of each region using Boltzmann hereditary integral. Shear relaxation moduli of each region are calculated using the parameters of the Prony series approximation. The results show that, in pre-puncture insertion, needle force almost increases linearly with needle displacement. Both fitting lines can perfectly fit the average insertion force. The Young's moduli calculated from the slope of the two fittings are worthy of trust to model linearly or nonlinearly instantaneous elastic responses of brain tissues, respectively. In post-puncture insertion, both region and time significantly affect the viscoelastic behaviors. Six tested regions can be classified into three categories in stiffness. Shear relaxation moduli decay dramatically in short time scales but equilibrium is never truly achieved. The regional and temporal viscoelastic mechanical properties in post-puncture insertion are valuable for guiding probe insertion into each region on the implanting trajectory.

Screened hybrid functional applied to 3d0→3d8 transition-metal perovskites LaMO3 (M = Sc-Cu): Influence of the exchange mixing parameter on the structural, electronic, and magnetic properties

NASA Astrophysics Data System (ADS)

He, Jiangang; Franchini, Cesare

2012-12-01

We assess the performance of the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid density functional scheme applied to the perovskite family LaMO3 (M = Sc-Cu) and discuss the role of the mixing parameter α [which determines the fraction of exact Hartree-Fock exchange included in the density functional theory (DFT) exchange-correlation functional] on the structural, electronic, and magnetic properties. The physical complexity of this class of compounds, manifested by the largely varying electronic characters (band/Mott-Hubbard/charge-transfer insulators and metals), magnetic orderings, structural distortions (cooperative Jahn-Teller-type instabilities), as well as by the strong competition between localization/delocalization effects associated with the gradual filling of the t2g and eg orbitals, symbolize a critical and challenging case for theory. Our results indicate that HSE is able to provide a consistent picture of the complex physical scenario encountered across the LaMO3 series and significantly improve the standard DFT description. The only exceptions are the correlated paramagnetic metals LaNiO3 and LaCuO3, which are found to be treated better within DFT. By fitting the ground-state properties with respect to α, we have constructed a set of “optimum” values of α from LaScO3 to LaCuO3: it is found that the optimum mixing parameter decreases with increasing filling of the d manifold (LaScO3: 0.25; LaTiO3 and LaVO3: 0.10-0.15; LaCrO3, LaMnO3, and LaFeO3: 0.15; LaCoO3: 0.05; LaNiO3 and LaCuO3: 0). This trend can be nicely correlated with the modulation of the screening and dielectric properties across the LaMO3 series, thus providing a physical justification to the empirical fitting procedure. Finally, we show that by using this set of optimum mixing parameter, HSE predict dielectric constants in very good agreement with the experimental ones.

A novel approach to internal crown characterization for coniferous tree species classification

NASA Astrophysics Data System (ADS)

Harikumar, A.; Bovolo, F.; Bruzzone, L.

2016-10-01

The knowledge about individual trees in forest is highly beneficial in forest management. High density small foot- print multi-return airborne Light Detection and Ranging (LiDAR) data can provide a very accurate information about the structural properties of individual trees in forests. Every tree species has a unique set of crown structural characteristics that can be used for tree species classification. In this paper, we use both the internal and external crown structural information of a conifer tree crown, derived from a high density small foot-print multi-return LiDAR data acquisition for species classification. Considering the fact that branches are the major building blocks of a conifer tree crown, we obtain the internal crown structural information using a branch level analysis. The structure of each conifer branch is represented using clusters in the LiDAR point cloud. We propose the joint use of the k-means clustering and geometric shape fitting, on the LiDAR data projected onto a novel 3-dimensional space, to identify branch clusters. After mapping the identified clusters back to the original space, six internal geometric features are estimated using a branch-level analysis. The external crown characteristics are modeled by using six least correlated features based on cone fitting and convex hull. Species classification is performed using a sparse Support Vector Machines (sparse SVM) classifier.

Supramolecular organization of pi-conjugated molecules monitored by single-walled carbon nanotubes

NASA Astrophysics Data System (ADS)

Alvarez, Laurent; Almadori, Yann; Belhboub, Anouar; Le Parc, Rozenn; Aznar, Raymond; Dieudonné-George, Philippe; Rahmani, Abdelali; Hermet, Patrick; Fossard, Frédéric; Loiseau, Annick; Jousselme, Bruno; Campidelli, Stéphane; Saito, Takeshi; Wang, Guillaume; Bantignies, Jean-Louis

2016-03-01

Photoactive pi-conjugated molecules (quaterthiophene and phthalocyanine) are either encapsulated into the hollow core of single-walled carbon nanotubes or noncovalently stacked at their outer surface in order to elaborate hybrid nanosystems with new physical properties, providing practical routes to fit different requirements for potential applications. We are interested in the relationship between the structure and the optoelectronic properties. The structural properties are investigated mainly by x-ray diffraction and/or transmission electron microscopy and Raman spectroscopy. We show that the supramolecular organizations of confined quaterthiophenes depend on the nanocontainer size, whereas phthalocyanine encapsulation leads to the formation of a one-dimensional phase for which the angle between the molecule ring and the nanotube axis is close to 32 deg. Confined phthalocyanine molecules display Raman spectra hardly altered with respect to the bulk phase, suggesting a rather weak interaction with the tubes. In contrast, the vibrational properties of the molecules stacked at the outer surface of tubes display important modifications. We assume a significant curvature of the phthalocyanine induced by the interaction with the tube walls and a change of the central atom position within the molecular ring, in good agreement with our density functional theory calculations.

Intrinsic magnetic properties of L1{sub 0} FeNi obtained from meteorite NWA 6259

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

Poirier, Eric; Pinkerton, Frederick E., E-mail: frederick.e.pinkerton@gm.com; Kubic, Robert

2015-05-07

FeNi having the tetragonal L1{sub 0} crystal structure is a promising new rare-earth-free permanent magnet material. Laboratory synthesis is challenging, however, tetragonal L1{sub 0} FeNi—the mineral “tetrataenite”—has been characterized using specimens found in nickel-iron meteorites. Most notably, the meteorite NWA 6259 recovered from Northwest Africa is 95 vol. % tetrataenite with a composition of 43 at. % Ni. Hysteresis loops were measured as a function of sample orientation on a specimen cut from NWA 6259 in order to rigorously deduce the intrinsic hard magnetic properties of its L1{sub 0} phase. Electron backscatter diffraction showed that NWA 6259 is strongly textured, containing L1{submore » 0} grains oriented along any one of the three equivalent cubic directions of the parent fcc structure. The magnetic structure was modeled as a superposition of the three orthonormal uniaxial variants. By simultaneously fitting first-quadrant magnetization data for 13 different orientations of the sample with respect to the applied field direction, the intrinsic magnetic properties were estimated to be saturation magnetization 4πM{sub s} = 14.7 kG and anisotropy field H{sub a} = 14.4 kOe. The anisotropy constant K = 0.84 MJ/m{sup 3} is somewhat smaller than the value K = 1.3 MJ/m{sup 3} obtained by earlier researchers from nominally equiatomic FeNi prepared by neutron irradiation accompanied by annealing in a magnetic field, suggesting that higher Ni content (fewer Fe antisite defects) may improve the anisotropy. The fit also indicated that NWA 6259 contains one dominant variant (62% by volume), the remainder of the sample being a second variant, and the third variant being absent altogether.« less

Sensitivity of Fit Indices to Misspecification in Growth Curve Models

ERIC Educational Resources Information Center

Wu, Wei; West, Stephen G.

2010-01-01

This study investigated the sensitivity of fit indices to model misspecification in within-individual covariance structure, between-individual covariance structure, and marginal mean structure in growth curve models. Five commonly used fit indices were examined, including the likelihood ratio test statistic, root mean square error of…

Dynamical properties of maps fitted to data in the noise-free limit

PubMed Central

Lindström, Torsten

2013-01-01

We argue that any attempt to classify dynamical properties from nonlinear finite time-series data requires a mechanistic model fitting the data better than piecewise linear models according to standard model selection criteria. Such a procedure seems necessary but still not sufficient. PMID:23768079

The Many Null Distributions of Person Fit Indices.

ERIC Educational Resources Information Center

Molenaar, Ivo W.; Hoijtink, Herbert

1990-01-01

Statistical properties of person fit indices are reviewed as indicators of the extent to which a person's score pattern is in agreement with a measurement model. Distribution of a fit index and ability-free fit evaluation are discussed. The null distribution was simulated for a test of 20 items. (SLD)

Clinical laboratory sciences data transmission : the NPU coding system

PubMed Central

PONTET, Françoise; PETERSEN, Ulla MAGDAL; FUENTES-ARDERIU, Xavier; NORDIN, Gunnar; BRUUNSHUUS, Ivan; IHALAINEN, Jarkko; KARLSSON, Daniel; FORSUM, Urban; DYBKAER, René; SCHADOW, Gunther; KUELPMANN, Wolf; FÉRARD, Georges; KANG, Dongchon; McDONALD, Clement; HILL, Gilbert

2011-01-01

Introduction In health care services, technology requires that correct information be duly available to professionals, citizens and authorities, worldwide. Thus, clinical laboratory sciences require standardized electronic exchanges for results of laboratory examinations. Methods. The NPU (Nomenclature, Properties and Units) coding system provides a terminology for identification of result values (property values). It is structured according to BIPM, ISO, IUPAC and IFCC recommendations. It uses standard terms for established concepts and structured definitions describing: which part of the universe is examined, which component of relevance in that part, which kind-of-property is relevant. Unit and specifications can be added where relevant [System(spec) Component(spec); kind-of-property(spec) = ? unit]. Results. The English version of this terminology is freely accessible at http://dior.imt.liu.se/cnpu/ and http://www.labterm.dk, directly or through the IFCC and IUPAC websites. It has been nationally used for more than 10 years in Denmark and Sweden and has been translated into 6 other languages. Conclusions. The NPU coding system provides a terminology for dedicated kinds-of-property following the international recommendations. It fits well in the health network and is freely accessible. Clinical laboratory professionals worldwide will find many advantages in using the NPU coding system, notably with regards to an accreditation process. PMID:19745311

Clinical laboratory sciences data transmission: the NPU coding system.

PubMed

Pontet, Françoise; Magdal Petersen, Ulla; Fuentes-Arderiu, Xavier; Nordin, Gunnar; Bruunshuus, Ivan; Ihalainen, Jarkko; Karlsson, Daniel; Forsum, Urban; Dybkaer, René; Schadow, Gunther; Kuelpmann, Wolf; Férard, Georges; Kang, Dongchon; McDonald, Clement; Hill, Gilbert

2009-01-01

In health care services, technology requires that correct information be duly available to professionals, citizens and authorities, worldwide. Thus, clinical laboratory sciences require standardized electronic exchanges for results of laboratory examinations. The NPU (Nomenclature, Properties and Units) coding system provides a terminology for identification of result values (property values). It is structured according to BIPM, ISO, IUPAC and IFCC recommendations. It uses standard terms for established concepts and structured definitions describing: which part of the universe is examined, which component of relevance in that part, which kind-of-property is relevant. Unit and specifications can be added where relevant [System(spec)-Component(spec); kind-of-property(spec) = ? unit]. The English version of this terminology is freely accessible at http://dior.imt.liu.se/cnpu/ and http://www.labterm.dk, directly or through the IFCC and IUPAC websites. It has been nationally used for more than 10 years in Denmark and Sweden and has been translated into 6 other languages. The NPU coding system provides a terminology for dedicated kinds-of-property following the international recommendations. It fits well in the health network and is freely accessible. Clinical laboratory professionals worldwide will find many advantages in using the NPU coding system, notably with regards to an accreditation process.

Electrical properties study under radiation of the 3D-open-shell-electrode detector

NASA Astrophysics Data System (ADS)

Liu, Manwen; Li, Zheng

2018-05-01

Since the 3D-Open-Shell-Electrode Detector (3DOSED) is proposed and the structure is optimized, it is important to study 3DOSED's electrical properties to determine the detector's working performance, especially in the heavy radiation environments, like the Large Hadron Collider (LHC) and it's upgrade, the High Luminosity (HL-LHC) at CERN. In this work, full 3D technology computer-aided design (TCAD) simulations have been done on this novel silicon detector structure. Simulated detector properties include the electric field distribution, the electric potential distribution, current-voltage (I-V) characteristics, capacitance-voltage (C-V) characteristics, charge collection property, and full depletion voltage. Through the analysis of calculations and simulation results, we find that the 3DOSED's electric field and potential distributions are very uniform, even in the tiny region near the shell openings with little perturbations. The novel detector fits the designing purpose of collecting charges generated by particle/light in a good fashion with a well defined funnel shape of electric potential distribution that makes these charges drifting towards the center collection electrode. Furthermore, by analyzing the I-V, C-V, charge collection property and full depletion voltage, we can expect that the novel detector will perform well, even in the heavy radiation environments.

Comparison of Themodynamic and Transport Property Models for Computing Equilibrium High Enthalpy Flows

NASA Astrophysics Data System (ADS)

Ramasahayam, Veda Krishna Vyas; Diwakar, Anant; Bodi, Kowsik

2017-11-01

To study the flow of high temperature air in vibrational and chemical equilibrium, accurate models for thermodynamic state and transport phenomena are required. In the present work, the performance of a state equation model and two mixing rules for determining equilibrium air thermodynamic and transport properties are compared with that of curve fits. The thermodynamic state model considers 11 species which computes flow chemistry by an iterative process and the mixing rules considered for viscosity are Wilke and Armaly-Sutton. The curve fits of Srinivasan, which are based on Grabau type transition functions, are chosen for comparison. A two-dimensional Navier-Stokes solver is developed to simulate high enthalpy flows with numerical fluxes computed by AUSM+-up. The accuracy of state equation model and curve fits for thermodynamic properties is determined using hypersonic inviscid flow over a circular cylinder. The performance of mixing rules and curve fits for viscosity are compared using hypersonic laminar boundary layer prediction on a flat plate. It is observed that steady state solutions from state equation model and curve fits match with each other. Though curve fits are significantly faster the state equation model is more general and can be adapted to any flow composition.

Analysis of the Genome Structure of the Nonpathogenic Probiotic Escherichia coli Strain Nissle 1917

PubMed Central

Grozdanov, Lubomir; Raasch, Carsten; Schulze, Jürgen; Sonnenborn, Ulrich; Gottschalk, Gerhard; Hacker, Jörg; Dobrindt, Ulrich

2004-01-01

Nonpathogenic Escherichia coli strain Nissle 1917 (O6:K5:H1) is used as a probiotic agent in medicine, mainly for the treatment of various gastroenterological diseases. To gain insight on the genetic level into its properties of colonization and commensalism, this strain's genome structure has been analyzed by three approaches: (i) sequence context screening of tRNA genes as a potential indication of chromosomal integration of horizontally acquired DNA, (ii) sequence analysis of 280 kb of genomic islands (GEIs) coding for important fitness factors, and (iii) comparison of Nissle 1917 genome content with that of other E. coli strains by DNA-DNA hybridization. PCR-based screening of 324 nonpathogenic and pathogenic E. coli isolates of different origins revealed that some chromosomal regions are frequently detectable in nonpathogenic E. coli and also among extraintestinal and intestinal pathogenic strains. Many known fitness factor determinants of strain Nissle 1917 are localized on four GEIs which have been partially sequenced and analyzed. Comparison of these data with the available knowledge of the genome structure of E. coli K-12 strain MG1655 and of uropathogenic E. coli O6 strains CFT073 and 536 revealed structural similarities on the genomic level, especially between the E. coli O6 strains. The lack of defined virulence factors (i.e., alpha-hemolysin, P-fimbrial adhesins, and the semirough lipopolysaccharide phenotype) combined with the expression of fitness factors such as microcins, different iron uptake systems, adhesins, and proteases, which may support its survival and successful colonization of the human gut, most likely contributes to the probiotic character of E. coli strain Nissle 1917. PMID:15292145

Referee Networks and Their Spectral Properties

NASA Astrophysics Data System (ADS)

Slanina, F.; Zhang, Y.-Ch.

2005-09-01

The bipartite graph connecting products and reviewers of that product is studied empirically in the case of amazon.com. We find that the network has power-law degree distribution on the side of reviewers, while on the side of products the distribution is better fitted by stretched exponential. The spectrum of normalised adjacency matrix shows power-law tail in the density of states. Establishing the community structures by finding localised eigenstates is not straightforward as the localised and delocalised states are mixed throughout the whole support of the spectrum.

Characterization of Tensile Deformation in AZ91D Mg Alloy Castings

NASA Astrophysics Data System (ADS)

Űnal, Ogün; Tiryakioǧlu, Murat

AZ91 cast Mg alloy specimens in T4 and T6 tempers have been tested in tension. True stress — true plastic strain relationship has been characterized by evaluating the fits to four constitutive equations. Moreover, work hardening behavior in both tempers has been investigated and how well the four constitutive equation can model this behavior has been tested. The effects of temper and structural quality on tensile properties and work hardening are discussed in the paper.

Characterization of the Nonlinear Viscoelastic and Adhesive Properties of Polyurea and Characterization of Polyurea-Clad Metallic Structures

DTIC Science & Technology

2009-10-14

10mm away from the defect in the undeformed state in both cases) respectively from the defect. The time variation of von Mises effective stress at...specimen experiences a multiaxial compressive stress state , consisting of a pressure and superposed shear. The Arcan test is used in the direct...conductivity (OHFC) copper the stress -strain curve is also shown in Fig. 1. Fitting the power-law hardening model of Eq. 1, we obtain n ~ 0.3; it is apparent

Microscopic Evaluation of Friction Plug Welds- Correlation to a Processing Analysis

NASA Technical Reports Server (NTRS)

Rabenberg, Ellen M.; Chen, Poshou; Gorti, Sridhar

2017-01-01

Recently an analysis of dynamic forge load data from the friction plug weld (FPW) process and the corresponding tensile test results showed that good plug welds fit well within an analytically determined processing parameter box. There were, however, some outliers that compromised the predictions. Here the microstructure of the plug weld material is presented in view of the load analysis with the intent of further understanding the FPW process and how it is affected by the grain structure and subsequent mechanical properties.

Low-Dimensional Organic-Inorganic Halide Perovskite: Structure, Properties, and Applications.

PubMed

Misra, Ravi K; Cohen, Bat-El; Iagher, Lior; Etgar, Lioz

2017-10-09

Three-dimensional (3 D) perovskite has attracted a lot of attention owing to its success in photovoltaic (PV) solar cells. However, one of its major crucial issues lies in its stability, which has limited its commercialization. An important property of organic-inorganic perovskite is the possibility of forming a layered material by using long organic cations that do not fit into the octahedral cage. These long organic cations act as a "barrier" that "caps" 3 D perovskite to form the layered material. Controlling the number of perovskite layers could provide a confined structure with chemical and physical properties that are different from those of 3 D perovskite. This opens up a whole new batch of interesting materials with huge potential for optoelectronic applications. This Minireview presents the synthesis, properties, and structural orientation of low-dimensional perovskite. It also discusses the progress of low-dimensional perovskite in PV solar cells, which, to date, have performance comparable to that of 3 D perovskite but with enhanced stability. Finally, the use of low-dimensional perovskite in light-emitting diodes (LEDs) and photodetectors is discussed. The low-dimensional perovskites are promising candidates for LED devices, mainly because of their high radiative recombination as a result of the confined low-dimensional quantum well. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Infrared and Raman Study of the Recluse Spider Silk

NASA Astrophysics Data System (ADS)

Wang, S. L.; Wang, Qijue; Xing, Zhen; Schniepp, H. C.; Qazilbash, M. M.

Spider silk exhibits remarkable mechanical properties, such as high tensile strength and toughness. We want to gain insight into the composition and structure of spider silk to discover the origin of these properties. We are especially interested in the organization of the crystalline beta sheets that are expected to contribute to the high strength of the silk from the recluse spider, Loxosceles laeta. The recluse spider produces a silk that has a unique geometry amongst arachnids. We measure the silk's optical properties, particularly the infrared-active and Raman-active vibrations. Broadband infrared transmission spectra were collected in the spectral range between 600 cm-1 and 4000 cm-1, with light polarized parallel and perpendicular to the long axis of the silk. Raman micro-spectroscopy was performed in the spectral range 500 cm-1 and 4000 cm- 1 with a 514 nm laser. The infrared and Raman vibrational modes are fit with Lorentzian and pseudo-Voigt functions. The vibrational modes are assigned to specific structures and electronic bonds in the silk. This work was supported by NASA/ Virginia Space Grant Consortium.

Nuclear equation of state from ground and collective excited state properties of nuclei

NASA Astrophysics Data System (ADS)

Roca-Maza, X.; Paar, N.

2018-07-01

This contribution reviews the present status on the available constraints to the nuclear equation of state (EoS) around saturation density from nuclear structure calculations on ground and collective excited state properties of atomic nuclei. It concentrates on predictions based on self-consistent mean-field calculations, which can be considered as an approximate realization of an exact energy density functional (EDF). EDFs are derived from effective interactions commonly fitted to nuclear masses, charge radii and, in many cases, also to pseudo-data such as nuclear matter properties. Although in a model dependent way, EDFs constitute nowadays a unique tool to reliably and consistently access bulk ground state and collective excited state properties of atomic nuclei along the nuclear chart as well as the EoS. For comparison, some emphasis is also given to the results obtained with the so called ab initio approaches that aim at describing the nuclear EoS based on interactions fitted to few-body data only. Bridging the existent gap between these two frameworks will be essential since it may allow to improve our understanding on the diverse phenomenology observed in nuclei. Examples on observations from astrophysical objects and processes sensitive to the nuclear EoS are also briefly discussed. As the main conclusion, the isospin dependence of the nuclear EoS around saturation density and, to a lesser extent, the nuclear matter incompressibility remain to be accurately determined. Experimental and theoretical efforts in finding and measuring observables specially sensitive to the EoS properties are of paramount importance, not only for low-energy nuclear physics but also for nuclear astrophysics applications.

Redox-active porous coordination polymers prepared by trinuclear heterometallic pivalate linking with the redox-active nickel(II) complex: synthesis, structure, magnetic and redox properties, and electrocatalytic activity in organic compound dehalogenation in heterogeneous medium.

PubMed

Lytvynenko, A S; Kolotilov, S V; Kiskin, M A; Cador, O; Golhen, S; Aleksandrov, G G; Mishura, A M; Titov, V E; Ouahab, L; Eremenko, I L; Novotortsev, V M

2014-05-19

Linking of the trinuclear pivalate fragment Fe2CoO(Piv)6 by the redox-active bridge Ni(L)2 (compound 1; LH is Schiff base from hydrazide of 4-pyridinecarboxylic acid and 2-pyridinecarbaldehyde, Piv(-) = pivalate) led to formation of a new porous coordination polymer (PCP) {Fe2CoO(Piv)6}{Ni(L)2}1.5 (2). X-ray structures of 1 and 2 were determined. A crystal lattice of compound 2 is built from stacked 2D layers; the Ni(L)2 units can be considered as bridges, which bind two Fe2CoO(Piv)6 units. In desolvated form, 2 possesses a porous crystal lattice (SBET = 50 m(2) g(-1), VDR = 0.017 cm(3) g(-1) estimated from N2 sorption at 78 K). At 298 K, 2 absorbed a significant quantity of methanol (up to 0.3 cm(3) g(-1)) and chloroform. Temperature dependence of molar magnetic susceptibility of 2 could be fitted as superposition of χMT of Fe2CoO(Piv)6 and Ni(L)2 units, possible interactions between them were taken into account using molecular field model. In turn, magnetic properties of the Fe2CoO(Piv)6 unit were fitted using two models, one of which directly took into account a spin-orbit coupling of Co(II), and in the second model the spin-orbit coupling of Co(II) was approximated as zero-field splitting. Electrochemical and electrocatalytic properties of 2 were studied by cyclic voltammetry in suspension and compared with electrochemical and electrocatalytic properties of a soluble analogue 1. A catalytic effect was determined by analysis of the catalytic current dependency on concentrations of the substrate. Compound 1 possessed electrocatalytic activity in organic halide dehalogenation, and such activity was preserved for the Ni(L)2 units, incorporated into the framework of 2. In addition, a new property occurred in the case of 2: the catalytic activity of PCP depended on its sorption capacity with respect to the substrate. In contrast to homogeneous catalysts, usage of solid PCPs may allow selectivity due to porous structure and simplify separation of product.

THE HERSCHEL EXPLOITATION OF LOCAL GALAXY ANDROMEDA (HELGA). VI. THE DISTRIBUTION AND PROPERTIES OF MOLECULAR CLOUD ASSOCIATIONS IN M31

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

Kirk, J. M.; Gear, W. K.; Smith, M. W. L.

In this paper we present a catalog of giant molecular clouds (GMCs) in the Andromeda (M31) galaxy extracted from the Herschel Exploitation of Local Galaxy Andromeda (HELGA) data set. GMCs are identified from the Herschel maps using a hierarchical source extraction algorithm. We present the results of this new catalog and characterize the spatial distribution and spectral energy properties of its clouds based on the radial dust/gas properties found by Smith et al. A total of 326 GMCs in the mass range 10{sup 4}-10{sup 7} M {sub ☉} are identified; their cumulative mass distribution is found to be proportional to Mmore » {sup –2.34}, in agreement with earlier studies. The GMCs appear to follow the same correlation of cloud mass to L {sub CO} observed in the Milky Way. However, comparison between this catalog and interferometry studies also shows that the GMCs are substructured below the Herschel resolution limit, suggesting that we are observing associations of GMCs. Following Gordon et al., we study the spatial structure of M31 by splitting the observed structure into a set of spiral arms and offset rings. We fit radii of 10.3 and 15.5 kpc to the two most prominent rings. We then fit a logarithmic spiral with a pitch angle of 8.°9 to the GMCs not associated with either ring. Last, we comment on the effects of deprojection on our results and investigate the effect different models for M31's inclination will have on the projection of an unperturbed spiral arm system.« less

Domain size polydispersity effects on the structural and dynamical properties in lipid monolayers with phase coexistence.

PubMed

Rufeil-Fiori, Elena; Banchio, Adolfo J

2018-03-07

In lipid monolayers with phase coexistence, domains of the liquid-condensed phase always present size polydispersity. However, very few theoretical works consider size distribution effects on the monolayer properties. Because of the difference in surface densities, domains have excess dipolar density with respect to the surrounding liquid expanded phase, originating a dipolar inter-domain interaction. This interaction depends on the domain area, and hence the presence of a domain size distribution is associated with interaction polydispersity. Inter-domain interactions are fundamental to understanding the structure and dynamics of the monolayer. For this reason, it is expected that polydispersity significantly alters monolayer properties. By means of Brownian dynamics simulations, we study the radial distribution function (RDF), the average mean square displacement and the average time-dependent self-diffusion coefficient, D(t), of lipid monolayers with normally distributed size domains. For this purpose, we vary the relevant system parameters, polydispersity and interaction strength, within a range of experimental interest. We also analyze the consequences of using a monodisperse model to determine the interaction strength from an experimental RDF. We find that polydispersity strongly affects the value of the interaction strength, which is greatly underestimated if polydispersity is not considered. However, within a certain range of parameters, the RDF obtained from a polydisperse model can be well approximated by that of a monodisperse model, by suitably fitting the interaction strength, even for 40% polydispersities. For small interaction strengths or small polydispersities, the polydisperse systems obtained from fitting the experimental RDF have an average mean square displacement and D(t) in good agreement with that of the monodisperse system.

Polynomial Fitting of DT-MRI Fiber Tracts Allows Accurate Estimation of Muscle Architectural Parameters

PubMed Central

Damon, Bruce M.; Heemskerk, Anneriet M.; Ding, Zhaohua

2012-01-01

Fiber curvature is a functionally significant muscle structural property, but its estimation from diffusion-tensor MRI fiber tracking data may be confounded by noise. The purpose of this study was to investigate the use of polynomial fitting of fiber tracts for improving the accuracy and precision of fiber curvature (κ) measurements. Simulated image datasets were created in order to provide data with known values for κ and pennation angle (θ). Simulations were designed to test the effects of increasing inherent fiber curvature (3.8, 7.9, 11.8, and 15.3 m−1), signal-to-noise ratio (50, 75, 100, and 150), and voxel geometry (13.8 and 27.0 mm3 voxel volume with isotropic resolution; 13.5 mm3 volume with an aspect ratio of 4.0) on κ and θ measurements. In the originally reconstructed tracts, θ was estimated accurately under most curvature and all imaging conditions studied; however, the estimates of κ were imprecise and inaccurate. Fitting the tracts to 2nd order polynomial functions provided accurate and precise estimates of κ for all conditions except very high curvature (κ=15.3 m−1), while preserving the accuracy of the θ estimates. Similarly, polynomial fitting of in vivo fiber tracking data reduced the κ values of fitted tracts from those of unfitted tracts and did not change the θ values. Polynomial fitting of fiber tracts allows accurate estimation of physiologically reasonable values of κ, while preserving the accuracy of θ estimation. PMID:22503094

Aerobic fitness, hippocampal viscoelasticity, and relational memory performance

PubMed Central

Schwarb, Hillary; Johnson, Curtis L.; Daugherty, Ana M.; Hillman, Charles H.; Kramer, Arthur F.; Cohen, Neal J.; Barbey, Aron K.

2017-01-01

The positive relationship between hippocampal structure, aerobic fitness, and memory performance is often observed among children and older adults; but evidence of this relationship among young adults, for whom the hippocampus is neither developing nor atrophying, is less consistent. Studies have typically relied on hippocampal volumetry (a gross proxy of tissue composition) to assess individual differences in hippocampal structure. While volume is not specific to microstructural tissue characteristics, microstructural differences in hippocampal integrity may exist even among healthy young adults when volumetric differences are not diagnostic of tissue health or cognitive function. Magnetic resonance elastography (MRE) is an emerging noninvasive imaging technique for measuring viscoelastic tissue properties and provides quantitative measures of tissue integrity. We have previously demonstrated that individual differences in hippocampal viscoelasticity are related to performance on a relational memory task; however, little is known about health correlates to this novel measure. In the current study, we investigated the relationship between hippocampal viscoelasticity and cardiovascular health, and their mutual effect on relational memory in a group of healthy young adults (N=51). We replicated our previous finding that hippocampal viscoelasticity correlates with relational memory performance. We extend this work by demonstrating that better aerobic fitness, as measured by VO2max, was associated with hippocampal viscoelasticity that mediated the benefits of fitness on memory function. Hippocampal volume, however, did not account for individual differences in memory. Therefore, these data suggest that hippocampal viscoelasticity may provide a more sensitive measure to microstructural tissue organization and its consequences to cognition among healthy young adults. PMID:28366763

Dielectric properties of 3D-printed materials for anatomy specific 3D-printed MRI coils

NASA Astrophysics Data System (ADS)

Behzadnezhad, Bahareh; Collick, Bruce D.; Behdad, Nader; McMillan, Alan B.

2018-04-01

Additive manufacturing provides a low-cost and rapid means to translate 3D designs into the construction of a prototype. For MRI, this type of manufacturing can be used to construct various components including the structure of RF coils. In this paper, we characterize the material properties (dielectric constant and loss tangent) of several common 3D-printed polymers in the MRI frequency range of 63-300 MHz (for MRI magnetic field strengths of 1.5-7 T), and utilize these material properties in full-wave electromagnetic simulations to design and construct a very low-cost subject/anatomy-specific 3D-printed receive-only RF coil that fits close to the body. We show that the anatomy-specific coil exhibits higher signal-to-noise ratio compared to a conventional flat surface coil.

Studies of ferroelectric and dielectric properties of pure and doped barium titanate prepared by sol-gel method

NASA Astrophysics Data System (ADS)

Bisen, Supriya; Mishra, Ashutosh; Jarabana, Kanaka M.

2016-05-01

In this work, Barium Titanate (BaTiO3) powders were synthesized via Sol-Gel auto combustion method using citric acid as a chelating agent. We study the behavior of ferroelectric and dielectric properties of pure and doped BaTiO3 on different concentration. To understand the phase and structure of the powder calcined at 900°C were characterized by X-ray Diffraction shows that tetragonal phase is dominant for pure and doped BTO and data fitted by Rietveld Refinement. Electric and Dielectric properties were characterized by P-E Hysteresis and Dielectric measurement. In P-E measurement ferroelectric loop tracer applied for different voltage. The temperature dependant dielectric constant behavior was observed as a function of frequency recorded on hp-Hewlett Packard 4192A, LF impedance, 5Hz-13Hz analyzer.

Enhanced Impact Resistance of Three-Dimensional-Printed Parts with Structured Filaments.

PubMed

Peng, Fang; Zhao, Zhiyang; Xia, Xuhui; Cakmak, Miko; Vogt, Bryan D

2018-05-09

Net-shape manufacture of customizable objects through three-dimensional (3D) printing offers tremendous promise for personalization to improve the fit, performance, and comfort associated with devices and tools used in our daily lives. However, the application of 3D printing in structural objects has been limited by their poor mechanical performance that manifests from the layer-by-layer process by which the part is produced. Here, this interfacial weakness is overcome using a structured, core-shell polymer filament where a polycarbonate (PC) core solidifies quickly to define the shape, whereas an olefin ionomer shell contains functionality (crystallinity and ionic) that strengthen the interface between the printed layers. This structured filament leads to improved dimensional accuracy and impact resistance in comparison to the individual components. The impact resistance from structured filaments containing 45 vol % shell can exceed 800 J/m. The origins of this improved impact resistance are probed using X-ray microcomputed tomography. Energy is dissipated by delamination of the shell from PC near the crack tip, whereas PC remains intact to provide stability to the part after impact. This structured filament provides tremendous improvements in the critical properties for manufacture and represents a major leap forward in the impact properties obtainable for 3D-printed parts.

Model fit evaluation in multilevel structural equation models

PubMed Central

Ryu, Ehri

2014-01-01

Assessing goodness of model fit is one of the key questions in structural equation modeling (SEM). Goodness of fit is the extent to which the hypothesized model reproduces the multivariate structure underlying the set of variables. During the earlier development of multilevel structural equation models, the “standard” approach was to evaluate the goodness of fit for the entire model across all levels simultaneously. The model fit statistics produced by the standard approach have a potential problem in detecting lack of fit in the higher-level model for which the effective sample size is much smaller. Also when the standard approach results in poor model fit, it is not clear at which level the model does not fit well. This article reviews two alternative approaches that have been proposed to overcome the limitations of the standard approach. One is a two-step procedure which first produces estimates of saturated covariance matrices at each level and then performs single-level analysis at each level with the estimated covariance matrices as input (Yuan and Bentler, 2007). The other level-specific approach utilizes partially saturated models to obtain test statistics and fit indices for each level separately (Ryu and West, 2009). Simulation studies (e.g., Yuan and Bentler, 2007; Ryu and West, 2009) have consistently shown that both alternative approaches performed well in detecting lack of fit at any level, whereas the standard approach failed to detect lack of fit at the higher level. It is recommended that the alternative approaches are used to assess the model fit in multilevel structural equation model. Advantages and disadvantages of the two alternative approaches are discussed. The alternative approaches are demonstrated in an empirical example. PMID:24550882

Evolution at ‘Sutures’ and ‘Centers’: Recombination Can Aid Adaptation of Spatially Structured Populations on Rugged Fitness Landscapes

PubMed Central

Cooper, Jacob D.; Kerr, Benjamin

2016-01-01

Epistatic interactions among genes can give rise to rugged fitness landscapes, in which multiple “peaks” of high-fitness allele combinations are separated by “valleys” of low-fitness genotypes. How populations traverse rugged fitness landscapes is a long-standing question in evolutionary biology. Sexual reproduction may affect how a population moves within a rugged fitness landscape. Sex may generate new high-fitness genotypes by recombination, but it may also destroy high-fitness genotypes by shuffling the genes of a fit parent with a genetically distinct mate, creating low-fitness offspring. Either of these opposing aspects of sex require genotypic diversity in the population. Spatially structured populations may harbor more diversity than well-mixed populations, potentially amplifying both positive and negative effects of sex. On the other hand, spatial structure leads to clumping in which mating is more likely to occur between like types, diminishing the effects of recombination. In this study, we use computer simulations to investigate the combined effects of recombination and spatial structure on adaptation in rugged fitness landscapes. We find that spatially restricted mating and offspring dispersal may allow multiple genotypes inhabiting suboptimal peaks to coexist, and recombination at the “sutures” between the clusters of these genotypes can create genetically novel offspring. Sometimes such an offspring genotype inhabits a new peak on the fitness landscape. In such a case, spatially restricted mating allows this fledgling subpopulation to avoid recombination with distinct genotypes, as mates are more likely to be the same genotype. Such population “centers” can allow nascent peaks to establish despite recombination. Spatial structure may therefore allow an evolving population to enjoy the creative side of sexual recombination while avoiding its destructive side. PMID:27973606

Simplified curve fits for the thermodynamic properties of equilibrium air

NASA Technical Reports Server (NTRS)

Srinivasan, S.; Tannehill, J. C.; Weilmuenster, K. J.

1986-01-01

New improved curve fits for the thermodynamic properties of equilibrium air were developed. The curve fits are for p = p(e,rho), a = a(e,rho), T = T(e,rho), s = s(e,rho), T = T(p,rho), h = h(p,rho), rho = rho(p,s), e = e(p,s) and a = a(p,s). These curve fits can be readily incorporated into new or existing Computational Fluid Dynamics (CFD) codes if real-gas effects are desired. The curve fits were constructed using Grabau-type transition functions to model the thermodynamic surfaces in a piecewise manner. The accuracies and continuity of these curve fits are substantially improved over those of previous curve fits appearing in NASA CR-2470. These improvements were due to the incorporation of a small number of additional terms in the approximating polynomials and careful choices of the transition functions. The ranges of validity of the new curve fits are temperatures up to 25,000 K and densities from 10 to the minus 7th to 100 amagats (rho/rho sub 0).

Computational analysis of sequence selection mechanisms.

PubMed

Meyerguz, Leonid; Grasso, Catherine; Kleinberg, Jon; Elber, Ron

2004-04-01

Mechanisms leading to gene variations are responsible for the diversity of species and are important components of the theory of evolution. One constraint on gene evolution is that of protein foldability; the three-dimensional shapes of proteins must be thermodynamically stable. We explore the impact of this constraint and calculate properties of foldable sequences using 3660 structures from the Protein Data Bank. We seek a selection function that receives sequences as input, and outputs survival probability based on sequence fitness to structure. We compute the number of sequences that match a particular protein structure with energy lower than the native sequence, the density of the number of sequences, the entropy, and the "selection" temperature. The mechanism of structure selection for sequences longer than 200 amino acids is approximately universal. For shorter sequences, it is not. We speculate on concrete evolutionary mechanisms that show this behavior.

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

Vila, Fernando D.; Rehr, John J.; Nuzzo, Ralph G.

Supported Pt nanocatalysts generally exhibit anomalous behavior, including negative thermal expansion and large structural disorder. Finite temperature DFT/MD simulations reproduce these properties, showing that they are largely explained by a combination of thermal vibrations and low-frequency disorder. We show in this paper that a full interpretation is more complex and that the DFT/MD mean-square relative displacements (MSRD) can be further separated into vibrational disorder, “dynamic structural disorder” (DSD), and long-time equilibrium fluctuations of the structure dubbed “anomalous structural disorder” (ASD). We find that the vibrational and DSD components behave normally, increasing linearly with temperature while the ASD decreases, reflecting themore » evolution of mean nanoparticle geometry. Finally, as a consequence the usual procedure of fitting the MSRD to normal vibrations plus temperature-independent static disorder results in unphysical bond strengths and Grüneisen parameters.« less

Anomalous Structural Disorder in Supported Pt Nanoparticles

DOE PAGES

Vila, Fernando D.; Rehr, John J.; Nuzzo, Ralph G.; ...

2017-07-02

Supported Pt nanocatalysts generally exhibit anomalous behavior, including negative thermal expansion and large structural disorder. Finite temperature DFT/MD simulations reproduce these properties, showing that they are largely explained by a combination of thermal vibrations and low-frequency disorder. We show in this paper that a full interpretation is more complex and that the DFT/MD mean-square relative displacements (MSRD) can be further separated into vibrational disorder, “dynamic structural disorder” (DSD), and long-time equilibrium fluctuations of the structure dubbed “anomalous structural disorder” (ASD). We find that the vibrational and DSD components behave normally, increasing linearly with temperature while the ASD decreases, reflecting themore » evolution of mean nanoparticle geometry. Finally, as a consequence the usual procedure of fitting the MSRD to normal vibrations plus temperature-independent static disorder results in unphysical bond strengths and Grüneisen parameters.« less

An advanced shape-fitting algorithm applied to quadrupedal mammals: improving volumetric mass estimates

PubMed Central

Brassey, Charlotte A.; Gardiner, James D.

2015-01-01

Body mass is a fundamental physical property of an individual and has enormous bearing upon ecology and physiology. Generating reliable estimates for body mass is therefore a necessary step in many palaeontological studies. Whilst early reconstructions of mass in extinct species relied upon isolated skeletal elements, volumetric techniques are increasingly applied to fossils when skeletal completeness allows. We apply a new ‘alpha shapes’ (α-shapes) algorithm to volumetric mass estimation in quadrupedal mammals. α-shapes are defined by: (i) the underlying skeletal structure to which they are fitted; and (ii) the value α, determining the refinement of fit. For a given skeleton, a range of α-shapes may be fitted around the individual, spanning from very coarse to very fine. We fit α-shapes to three-dimensional models of extant mammals and calculate volumes, which are regressed against mass to generate predictive equations. Our optimal model is characterized by a high correlation coefficient and mean square error (r2=0.975, m.s.e.=0.025). When applied to the woolly mammoth (Mammuthus primigenius) and giant ground sloth (Megatherium americanum), we reconstruct masses of 3635 and 3706 kg, respectively. We consider α-shapes an improvement upon previous techniques as resulting volumes are less sensitive to uncertainties in skeletal reconstructions, and do not require manual separation of body segments from skeletons. PMID:26361559

Reliability and validity of the Turkish version of the situational self-efficacy scale for fruit and vegetable consumption in adolescents.

PubMed

Kadioglu, Hasibe; Erol, Saime; Ergun, Ayse

2015-01-01

The purpose of this research was to examine the psychometric properties of the Turkish version of the situational self-efficacy scale for vegetable and fruit consumption in adolescents. This was a methodological study. The study was conducted in four public secondary schools in Istanbul, Turkey. Subjects were 1586 adolescents. Content and construct validity were assessed to test the validity of the scale. The reliability was assessed in terms of internal consistency and test-retest reliability. For confirmatory factor analysis, χ(2) statistics plus other fit indices were used, including the goodness-of-fit index, the adjusted goodness-of-fit index, the nonnormed fit index, the comparative fit index, the standardized root mean residual, and the root mean square error of approximation. Pearson's correlation was used for test-retest reliability and item total correlation. The internal consistency was assessed by using Cronbach α. Confirmatory factor analysis strongly supported the three-component structure representing positive social situations (α = .81), negative effect situations (α = .93), and difficult situations (α = .78). Psychometric analyses of the Turkish version of the situational self-efficacy scale indicate high reliability and good content and construct validity. Researchers and health professionals will find it useful to employ the Turkish situational self-efficacy scale in evaluating situational self-efficacy for fruit and vegetable consumption in Turkish adolescents.

PVA/NaCl/MgO nanocomposites-microstructural analysis by whole pattern fitting method

NASA Astrophysics Data System (ADS)

Prashanth, K. S.; Mahesh, S. S.; Prakash, M. B. Nanda; Somashekar, R.; Nagabhushana, B. M.

2018-04-01

The nanofillers in the macromolecular matrix have displayed noteworthy changes in the structure and reactivity of the polymer nanocomposites. Novel functional materials usually consist of defects and are largely disordered. The intriguing properties of these materials are often attributed to defects. X-ray line profiles from powder diffraction reveal the quantitative information about size distribution and shape of diffracting domains which governs the contribution from small conventional X-ray diffraction (XRD) techniques to enumerate the microstructural information. In this study the MgO nanoparticles were prepared by solution combustion method and PVA/NaCl/MgO nanocomposite films were synthesized by the solvent cast method. Microstructural parameters viz crystal defects like stacking faults and twin faults, compositional inhomogeneity, crystallite size and lattice strain (g in %), were extracted using whole pattern fitting method.

Power spectrum precision for redshift space distortions

NASA Astrophysics Data System (ADS)

Linder, Eric V.; Samsing, Johan

2013-02-01

Redshift space distortions in galaxy clustering offer a promising technique for probing the growth rate of structure and testing dark energy properties and gravity. We consider the issue of to what accuracy they need to be modeled in order not to unduly bias cosmological conclusions. Fitting for nonlinear and redshift space corrections to the linear theory real space density power spectrum in bins in wavemode, we analyze both the effect of marginalizing over these corrections and of the bias due to not correcting them fully. While naively subpercent accuracy is required to avoid bias in the unmarginalized case, in the fitting approach the Kwan-Lewis-Linder reconstruction function for redshift space distortions is found to be accurately selfcalibrated with little degradation in dark energy and gravity parameter estimation for a next generation galaxy redshift survey such as BigBOSS.

Flexible Force Field Parameterization through Fitting on the Ab Initio-Derived Elastic Tensor

PubMed Central

2017-01-01

Constructing functional forms and their corresponding force field parameters for the metal–linker interface of metal–organic frameworks is challenging. We propose fitting these parameters on the elastic tensor, computed from ab initio density functional theory calculations. The advantage of this top-down approach is that it becomes evident if functional forms are missing when components of the elastic tensor are off. As a proof-of-concept, a new flexible force field for MIL-47(V) is derived. Negative thermal expansion is observed and framework flexibility has a negligible effect on adsorption and transport properties for small guest molecules. We believe that this force field parametrization approach can serve as a useful tool for developing accurate flexible force field models that capture the correct mechanical behavior of the full periodic structure. PMID:28661672

Psychometric analysis of the leadership environment scale (LENS): Outcome from the Oregon research initiative on the organisation of nursing (ORION).

PubMed

Ross, Amy M; Ilic, Kelley; Kiyoshi-Teo, Hiroko; Lee, Christopher S

2017-12-26

The purpose of this study was to establish the psychometric properties of the new 16-item leadership environment scale. The leadership environment scale was based on complexity science concepts relevant to complex adaptive health care systems. A workforce survey of direct-care nurses was conducted (n = 1,443) in Oregon. Confirmatory factor analysis, exploratory factor analysis, concordant validity test and reliability tests were conducted to establish the structure and internal consistency of the leadership environment scale. Confirmatory factor analysis indices approached acceptable thresholds of fit with a single factor solution. Exploratory factor analysis showed improved fit with a two-factor model solution; the factors were labelled 'influencing relationships' and 'interdependent system supports'. Moderate to strong convergent validity was observed between the leadership environment scale/subscales and both the nursing workforce index and the safety organising scale. Reliability of the leadership environment scale and subscales was strong, with all alphas ≥.85. The leadership environment scale is structurally sound and reliable. Nursing management can employ adaptive complexity leadership attributes, measure their influence on the leadership environment, subsequently modify system supports and relationships and improve the quality of health care systems. The leadership environment scale is an innovative fit to complex adaptive systems and how nurses act as leaders within these systems. © 2017 John Wiley & Sons Ltd.

Structural system identification based on variational mode decomposition

NASA Astrophysics Data System (ADS)

Bagheri, Abdollah; Ozbulut, Osman E.; Harris, Devin K.

2018-03-01

In this paper, a new structural identification method is proposed to identify the modal properties of engineering structures based on dynamic response decomposition using the variational mode decomposition (VMD). The VMD approach is a decomposition algorithm that has been developed as a means to overcome some of the drawbacks and limitations of the empirical mode decomposition method. The VMD-based modal identification algorithm decomposes the acceleration signal into a series of distinct modal responses and their respective center frequencies, such that when combined their cumulative modal responses reproduce the original acceleration response. The decaying amplitude of the extracted modal responses is then used to identify the modal damping ratios using a linear fitting function on modal response data. Finally, after extracting modal responses from available sensors, the mode shape vector for each of the decomposed modes in the system is identified from all obtained modal response data. To demonstrate the efficiency of the algorithm, a series of numerical, laboratory, and field case studies were evaluated. The laboratory case study utilized the vibration response of a three-story shear frame, whereas the field study leveraged the ambient vibration response of a pedestrian bridge to characterize the modal properties of the structure. The modal properties of the shear frame were computed using analytical approach for a comparison with the experimental modal frequencies. Results from these case studies demonstrated that the proposed method is efficient and accurate in identifying modal data of the structures.

Structure-property relation and relevance of beam theories for microtubules: a coupled molecular and continuum mechanics study.

PubMed

Li, Si; Wang, Chengyuan; Nithiarasu, Perumal

2018-04-01

Quasi-one-dimensional microtubules (MTs) in cells enjoy high axial rigidity but large transverse flexibility due to the inter-protofilament (PF) sliding. This study aims to explore the structure-property relation for MTs and examine the relevance of the beam theories to their unique features. A molecular structural mechanics (MSM) model was used to identify the origin of the inter-PF sliding and its role in bending and vibration of MTs. The beam models were then fitted to the MSM to reveal how they cope with the distinct mechanical responses induced by the inter-PF sliding. Clear evidence showed that the inter-PF sliding is due to the soft inter-PF bonds and leads to the length-dependent bending stiffness. The Euler beam theory is found to adequately describe MT deformation when the inter-PF sliding is largely prohibited. Nevertheless, neither shear deformation nor the nonlocal effect considered in the 'more accurate' beam theories can fully capture the effect of the inter-PF sliding. This reflects the distinct deformation mechanisms between an MT and its equivalent continuous body.

Structural and dynamical properties of chlorinated hydrocarbons studied with resonant inelastic x-ray scattering

NASA Astrophysics Data System (ADS)

Bohinc, R.; Žitnik, M.; Bučar, K.; Kavčič, M.; Carniato, S.; Journel, L.; Guillemin, R.; Marchenko, T.; Kawerk, E.; Simon, M.; Cao, W.

2016-04-01

We present a theoretical and experimental study of resonant inelastic x-ray scattering on a large group of chlorinated hydrocarbons: CH3Cl, CH2Cl2, CHCl3, CCl4, CH3CH2Cl, ClCH2CH2Cl, CH3CHCl2, CH3CCl3, C2H2Cl2-iso, C2H2Cl2-cis, C2H2Cl2-trans, and C6H5Cl. Differences in structural and dynamical properties of the molecules generated by diverse chemical environments are observed in the measured Cl(Kα) spectral maps as well as in the Cl(K) total fluorescence yield spectra. The energy position, relative intensity, and the width of the Franck-Condon distribution of low-lying σ∗ and π∗ resonances are extracted by a fitting procedure taking into account the experimental broadening. The theoretical values obtained with the transition potential and Δ Kohn-Sham methods are in good agreement with the experimental parameters indicating subtle differences due to variations in the molecular structure.

Structural and dynamical properties of chlorinated hydrocarbons studied with resonant inelastic x-ray scattering.

PubMed

Bohinc, R; Žitnik, M; Bučar, K; Kavčič, M; Carniato, S; Journel, L; Guillemin, R; Marchenko, T; Kawerk, E; Simon, M; Cao, W

2016-04-07

We present a theoretical and experimental study of resonant inelastic x-ray scattering on a large group of chlorinated hydrocarbons: CH3Cl, CH2Cl2, CHCl3, CCl4, CH3CH2Cl, ClCH2CH2Cl, CH3CHCl2, CH3CCl3, C2H2Cl2-iso, C2H2Cl2-cis, C2H2Cl2-trans, and C6H5Cl. Differences in structural and dynamical properties of the molecules generated by diverse chemical environments are observed in the measured Cl(K(α)) spectral maps as well as in the Cl(K) total fluorescence yield spectra. The energy position, relative intensity, and the width of the Franck-Condon distribution of low-lying σ* and π* resonances are extracted by a fitting procedure taking into account the experimental broadening. The theoretical values obtained with the transition potential and Δ Kohn-Sham methods are in good agreement with the experimental parameters indicating subtle differences due to variations in the molecular structure.

Factor structure and psychometric properties of a Romanian translation of the Body Appreciation Scale-2.

PubMed

Swami, Viren; Tudorel, Otilia; Goian, Cosmin; Barron, David; Vintila, Mona

2017-12-01

We examined the psychometric properties of a Romanian translation of the 10-item Body Appreciation Scale-2 (BAS-2). A total of 453 university students from Romania completed the BAS-2, along with measures of disordered eating, self-esteem, satisfaction with life, and subjective happiness. In addition, a separate sample of university students (N=109) completed only the BAS-2 at two time-points three weeks apart. Principal-axis factor analysis indicated that BAS-2 scores had a one-dimensional factor structure in both women and men. Confirmatory factor analysis indicated that this factor structure had adequate fit, but invariance across sex was not supported. Further analyses indicated that BAS-2 scores evidenced internal consistency, convergent validity, and test-retest reliability in both women and men. These results suggest that BAS-2 scores reduce to one dimension in Romanian adults, but the lack of sex invariance may indicate that the same latent construct is not being measured in women and men. Copyright © 2017 Elsevier Ltd. All rights reserved.

Influence of Ce Doping on Structural and Transport Properties of Ca1- x Ce x MnO3 ( x=0.2) Manganite

NASA Astrophysics Data System (ADS)

Varshney, Dinesh; Mansuri, Irfan

2011-01-01

We have investigated structural, electric, magnetic and thermal transport properties of electron doped Ca1- x Ce x MnO3 ( x=0.2) manganites. The Cerium substitution for Ca2+causes electron doping into insulating CaMnO3 without e g electron. At room temperature the polycrystalline Ca0.8Ce0.2MnO3 is in the crystallographic orthorhombic structure, with Pnma space group symmetry from the refinement of x-ray powder diffraction patterns. The electrical resistivity data infers that Ca0.8Ce0.2MnO3 manganite is in the semiconducting phase. A smooth linear behavior of log plot values is obtained and is well fitted with adiabatic small polaron conduction model. Nearest-neighbor hopping of a small polaron leads to a mobility with a thermally activated form. The negative values of thermopower infer electron as carriers in Ca0.8Ce0.2MnO3. From susceptibility measurements the Ce doped CaMnO3 shows a transition from antiferromagnetic (AFM) to paramagnetic (PM) phase.

Reconstructed Ancestral Enzymes Impose a Fitness Cost upon Modern Bacteria Despite Exhibiting Favourable Biochemical Properties.

PubMed

Hobbs, Joanne K; Prentice, Erica J; Groussin, Mathieu; Arcus, Vickery L

2015-10-01

Ancestral sequence reconstruction has been widely used to study historical enzyme evolution, both from biochemical and cellular perspectives. Two properties of reconstructed ancestral proteins/enzymes are commonly reported--high thermostability and high catalytic activity--compared with their contemporaries. Increased protein stability is associated with lower aggregation rates, higher soluble protein abundance and a greater capacity to evolve, and therefore, these proteins could be considered "superior" to their contemporary counterparts. In this study, we investigate the relationship between the favourable in vitro biochemical properties of reconstructed ancestral enzymes and the organismal fitness they confer in vivo. We have previously reconstructed several ancestors of the enzyme LeuB, which is essential for leucine biosynthesis. Our initial fitness experiments revealed that overexpression of ANC4, a reconstructed LeuB that exhibits high stability and activity, was only able to partially rescue the growth of a ΔleuB strain, and that a strain complemented with this enzyme was outcompeted by strains carrying one of its descendants. When we expanded our study to include five reconstructed LeuBs and one contemporary, we found that neither in vitro protein stability nor the catalytic rate was correlated with fitness. Instead, fitness showed a strong, negative correlation with estimated evolutionary age (based on phylogenetic relationships). Our findings suggest that, for reconstructed ancestral enzymes, superior in vitro properties do not translate into organismal fitness in vivo. The molecular basis of the relationship between fitness and the inferred age of ancestral LeuB enzymes is unknown, but may be related to the reconstruction process. We also hypothesise that the ancestral enzymes may be incompatible with the other, contemporary enzymes of the metabolic network.

Interplay of Structure and Dynamics in Biomaterials

NASA Astrophysics Data System (ADS)

Vodnala, Preeti

Study of structure and dynamic behavior is essential to understand molecular motions in biological systems. In this work, two biomaterials were studied to address membrane properties and protein diffusion. For the first project, we studied the structure of liposomes, artificial vesicles that are used for drug encapsulation and administration of pharmaceuticals or cellular nutrients. Small-angle x-ray scattering (SAXS) was used to determine the structural properties of different liposomes composed of egg-PC and cholesterol bilayer. We examined the location of cholesterol by labelling cholesterol with bromine molecule and reveal that cholesterol is located one side of the leaflet adjusting itself to the curvature of a liposome. In my second project, we studied the dynamics of concentrated suspensions of alpha crystallin, one of the most abundant proteins in the human eye lens using X-ray photon correlation spectroscopy (XPCS). An improved understanding of dynamics could point the way towards treatments presbyopia and cataract. The dynamics were measured at volume fraction close to the critical volume fraction for the glass transition, where the intermediate scattering function, ƒ(q,T) could be well fit using a double exponential decay. The measured relaxation is in reasonable agreement with published molecular dynamics simulations for the relaxation times of hard-sphere colloids.

Synthesis, crystal structure, and magnetic properties of a two-fold interpenetrated diamondoid open framework

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

Wu, Jing-Yun, E-mail: jyunwu@ncnu.edu.tw; Cheng, Fu-Yin; Chiang, Ming-Hsi, E-mail: mhchiang@chem.sinica.edu.tw

2016-10-15

Self-assembly of an enlarged angular pyridinecarboxylate ligand and cobalt(II) acetate under mild conditions afforded a three-dimensional open-framework coordination polymer, [Co{sub 2}(μ-H{sub 2}O)(pyca-43){sub 4}]{sub n} (1, Hpyca-43=(E)−3-((pyridin-4-yl)methyleneamino)benzoic acid). The molecular structure of 1 has rationalized to be a porous two-fold interpenetrated diamondoid-like network, with dinuclear Co{sub 2}(μ-H{sub 2}O)(O{sub 2}C){sub 4}N{sub 4} clusters as tetrahedral secondary building units (SBUs), possessing highly solvent accessible volume of approximately 53.0%. Least-squares fit of the magnetic susceptibility data (20–300 K) of 1 yields Curie constant C=6.15 cm{sup 3} mol{sup –1} K and Weiss constant θ=–11.6 K. Every Co{sub 2} subunit within the network is magnetically insulatedmore » to other dimers. The magnetic exchange parameter between Co(II) centers is estimated to −0.72 cm{sup –1}, suggesting a weak antiferromagnetic interaction. The g{sub av} value of 4.65 from fitting to the Lines model indicates that the decrease of the χ{sub M}T value upon cooling is dominated by depopulation of the excited Kramer's states to the effective ground singlet. In addition, the thermal stability and adsorption properties of 1 are also reported. - Graphical abstract: This work has synthesized and structurally characterized a porous two-fold interpenetrated diamondoid-like network, which possesses highly solvent accessible volume of approximately 53.0% and shows a weak antiferromagnetic interaction between the Co(II) centers.« less

Psychometric Properties of the Child PTSD Checklist in a Community Sample of South African Children and Adolescents

PubMed Central

Boyes, Mark E.; Cluver, Lucie D.; Gardner, Frances

2012-01-01

Objective The current study assessed the basic psychometric properties of the Child PTSD Checklist and examined the structure of symptoms of posttraumatic stress disorder (PTSD) in a large sample of South African youth. Methodology The checklist was completed by 1025 (540 male; 485 female) South African youth (aged between 10 and 19 years). The factor structure of the scale was assessed with a combination of confirmatory and exploratory techniques. Internal consistencies for the full scale and all subscales were evaluated with Cronbach’s alpha and McDonald’s omega. Validity was assessed by comparing PTSD scores obtained by children who had and had not experienced a traumatic event, and by examining associations between total PTSD scores and known correlates of PTSD. Results Scores on the Child PTSD Checklist clearly discriminated between youth who had experienced a traumatic event and those who had not. Internal consistencies for the full scale (and all subscales) were acceptable to good and hypothesized correlations between PTSD, depression, anxiety, somatic symptoms, and age were observed. Two of the reported fit statistics for the tripartite DSM-IV-TR model of PTSD did not meet traditional criteria and further exploratory analyses revealed a four-factor structure (broadly consistent with Simms and colleagues’ Dysphoria Model of PTSD symptoms) which provided a better fit to the observed data. Conclusion Given the continued use of the Child PTSD Checklist in South Africa, findings offer an important first step in establishing the reliability and validity of the checklist for use with South African youth. However, further evaluation of the checklist in South African samples is clearly required before conclusions regarding its use as diagnostic tool in this context can be made. PMID:23056523

Measuring chronic condition self-management in an Australian community: factor structure of the revised Partners in Health (PIH) scale.

PubMed

Smith, David; Harvey, Peter; Lawn, Sharon; Harris, Melanie; Battersby, Malcolm

2017-01-01

To evaluate the factor structure of the revised Partners in Health (PIH) scale for measuring chronic condition self-management in a representative sample from the Australian community. A series of consultations between clinical groups underpinned the revision of the PIH. The factors in the revised instrument were proposed to be: knowledge of illness and treatment, patient-health professional partnership, recognition and management of symptoms and coping with chronic illness. Participants (N = 904) reporting having a chronic illness completed the revised 12-item scale. Two a priori models, the 4-factor and bi-factor models were then evaluated using Bayesian confirmatory factor analysis (BCFA). Final model selection was established on model complexity, posterior predictive p values and deviance information criterion. Both 4-factor and bi-factor BCFA models with small informative priors for cross-loadings provided an acceptable fit with the data. The 4-factor model was shown to provide a better and more parsimonious fit with the observed data in terms of substantive theory. McDonald's omega coefficients indicated that the reliability of subscale raw scores was mostly in the acceptable range. The findings showed that the PIH scale is a relevant and structurally valid instrument for measuring chronic condition self-management in an Australian community. The PIH scale may help health professionals to introduce the concept of self-management to their patients and provide assessment of areas of self-management. A limitation is the narrow range of validated PIH measurement properties to date. Further research is needed to evaluate other important properties such as test-retest reliability, responsiveness over time and content validity.

Behavioural Regulation in Exercise Questionnaire in people with schizophrenia: construct validity of the Portuguese versions.

PubMed

Costa, Raquel; Probst, Michel; Bastos, Tânia; Vilhena, Estela; Seabra, André; Corredeira, Rui

2017-06-22

People with schizophrenia have low physical activity levels that can be explained by the restriction in motivation. The Behavioural Regulation in Exercise Questionnaire-2 is a 19-item scale commonly used to assess five different motivational subtypes for physical activity. However, there are limited psychometric analyses of this version in the schizophrenia context. Moreover, there is a lack of information related to the psychometric properties of version 3 of this questionnaire, with 24 items and six different motivational subtypes. The aim of this study was to examine the construct validity of both Portuguese versions in people with schizophrenia. A total of 118 persons with schizophrenia were included (30 women). Cronbach's alpha was used for internal consistency, Pearson's correlation for the retained motivation-types, confirmatory factor analysis for the structural validity of version 2 and exploratory factor analysis for the factor structure of version 3. Analyses of version 2 provided an adequate fit index for the structure of the five factors. Exploratory analyses suggested retaining 2 factors of version 3. The results of this study suggest that version 3 was an appropriate measure to assess controlled and autonomous motivation for physical activity in people with schizophrenia and support its use in clinical practice and research. Implications for Rehabilitation This study supports the need to identify the reasons why people with schizophrenia practice physical activity. For that purpose, it is important to use valid and cost-effective instruments. The Portuguese version of BREQ-2 confirmed a 5-factor model and showed adequate fit for the application in people with schizophrenia. However, the incremental indices values were lower than expected. The Portuguese version of BREQ-3 showed acceptable psychometric properties to assess controlled and autonomous motivation for physical activity in people with schizophrenia.

The Social Physique Anxiety Scale: construct validity in adolescent females.

PubMed

McAuley, E; Burman, G

1993-09-01

Hart, Leary, and Rejeski have developed the Social Physique Anxiety Scale (SPA), a measure of the anxiety experienced in response to having one's physique evaluated by other people. The present study cross-validated the psychometric properties of this measure in a sample (N = 236) of adolescent competitive female gymnasts. Employing structural equation modeling, the proposed unidimensional factor structure of the SPA was supported, although some questions regarding the robustness of the fit are raised. Construct validity was demonstrated by significant inverse relationships between aspects of physical efficacy (perceived physical ability and physical self-presentation confidence) and degree of social physique anxiety. These findings are discussed in terms of possible alternative factor structures and integration of social anxiety and other psychosocial constructs to better understand physical activity behavior.

Atomicrex—a general purpose tool for the construction of atomic interaction models

NASA Astrophysics Data System (ADS)

Stukowski, Alexander; Fransson, Erik; Mock, Markus; Erhart, Paul

2017-07-01

We introduce atomicrex, an open-source code for constructing interatomic potentials as well as more general types of atomic-scale models. Such effective models are required to simulate extended materials structures comprising many thousands of atoms or more, because electronic structure methods become computationally too expensive at this scale. atomicrex covers a wide range of interatomic potential types and fulfills many needs in atomistic model development. As inputs, it supports experimental property values as well as ab initio energies and forces, to which models can be fitted using various optimization algorithms. The open architecture of atomicrex allows it to be used in custom model development scenarios beyond classical interatomic potentials while thanks to its Python interface it can be readily integrated e.g., with electronic structure calculations or machine learning algorithms.

Initial validation of the Spanish childhood trauma questionnaire-short form: factor structure, reliability and association with parenting.

PubMed

Hernandez, Ana; Gallardo-Pujol, David; Pereda, Noemí; Arntz, Arnoud; Bernstein, David P; Gaviria, Ana M; Labad, Antonio; Valero, Joaquín; Gutiérrez-Zotes, Jose Alfonso

2013-05-01

The present study examines the internal consistency and factor structure of the Spanish version of the Childhood Trauma Questionnaire-Short Form (CTQ-SF) and the association between the CTQ-SF subscales and parenting style. Cronbach's α and confirmatory factor analyses (CFA) were performed in a female clinical sample (n = 185). Kendall's ι correlations were calculated between the maltreatment and parenting scales in a subsample of 109 patients. The Spanish CTQ-SF showed adequate psychometric properties and a good fit of the 5-factor structure. The neglect and abuse scales were negatively associated with parental care and positively associated with overprotection scales. The results of this study provide initial support for the reliability and validity of the Spanish CTQ-SF.

Acid-base properties of 2:1 clays. I. Modeling the role of electrostatics.

PubMed

Delhorme, Maxime; Labbez, Christophe; Caillet, Céline; Thomas, Fabien

2010-06-15

We present a theoretical investigation of the titratable charge of clays with various structural charge (sigma(b)): pyrophyllite (sigma(b) = 0 e x nm(-2)), montmorillonite (sigma(b) = -0.7 e x nm(-2)) and illite (sigma(b) = -1.2 e x nm(-2)). The calculations were carried out using a Monte Carlo method in the Grand Canonical ensemble and in the framework of the primitive model. The clay particle was modeled as a perfect hexagonal platelet, with an "ideal" crystal structure. The only fitting parameters used are the intrinsic equilibrium constants (pK(0)) for the protonation/deprotonation reactions of the broken-bond sites on the lateral faces of the clay particles, silanol, =SiO(-) + H(+) --> =SiOH, and aluminol, =AlO(-1/2) + H(+) --> =AlOH(+1/2). Simulations are found to give a satisfactory description of the acid-base titration of montmorillonite without any additional fitting parameter. In particular, combining the electrostatics from the crystal substitutions with ionization constants, the simulations satisfactorily catch the shift in the titration curve of montmorillonite according to the ionic strength. Change in the ionic strength modulates the screening of the electrostatic interactions which results in this shift. Accordingly, the PZNPC is found to shift toward alkaline pH upon increasing the permanent basal charge. Unlike previous mean field model results, a significant decrease in PZNPC values is predicted in response to stack formation. Finally, the mean field approach is shown to be inappropriate to study the acid-base properties of clays.

The Experience in Personal Social Systems Questionnaire (EXIS.pers): Development and Psychometric Properties.

PubMed

Hunger, Christina; Bornhäuser, Annette; Link, Leoni; Geigges, Julian; Voss, Andreas; Weinhold, Jan; Schweitzer, Jochen

2017-03-01

This study presents the theoretical background, development, and psychometric properties of the German and English versions of the Experience in Personal Social Systems Questionnaire (EXIS.pers). It assesses how the members of a personal social system experience their situation within that system. It is designed as a research tool for interventions in which only one member of the system participates (e.g., Family Constellation Seminars). The EXIS.pers was created to measure change on the individual level relating to one's own important personal social system. In Study 1, we used exploratory factor analysis (EFA) for latent variable identification of the original German EXIS.pers (n = 179). In Studies 2 and 3, we used confirmatory factor analysis (CFA) to examine the dimensionality of the German (n = 634) and English (n = 310) EXIS.pers. Internal consistencies and cross-cultural structural equivalence were assessed. EFA indicated that a four-factor model provided best fit for the German EXIS.pers. For both the German and English EXIS.pers, CFA provided the best fit for a five-factor bi-level model that included a general factor (Experience In Personal Social Systems) and four dimensions (Belonging, Autonomy, Accord, Confidence). Good internal consistencies, external associations, and cross-cultural structural equivalence were demonstrated. This study provides first evidence for the German and English EXIS.pers as an economical and reliable measure of an individual's experience within his or her personal social systems. © 2016 Family Process Institute.

Psychometric properties of the Rosenberg Self-esteem Scale among people with arthritis.

PubMed

Sheasby, J E; Barlow, J H; Cullen, L A; Wright, C C

2000-06-01

After 30 years of use the factor structure of the Rosenberg Self-esteem Scale remains the subject of debate. Most studies have focused on school-aged or undergraduate students. There are few psychometric data for older people or for those with disabilities. This study compared the factor structures of the Rosenberg Self-esteem Scale among 117 adults with arthritis and 185 undergraduate students. A two-factor solution provided the best fit for both samples, although the item content of the factors differed slightly. Further investigation is required to assess whether the difference is due to age or the presence of physical disability. Nonetheless, the scale discriminated well between students and adults with arthritis.

Parton distributions in the LHC era

NASA Astrophysics Data System (ADS)

Del Debbio, Luigi

2018-03-01

Analyses of LHC (and other!) experiments require robust and statistically accurate determinations of the structure of the proton, encoded in the parton distribution functions (PDFs). The standard description of hadronic processes relies on factorization theorems, which allow a separation of process-dependent short-distance physics from the universal long-distance structure of the proton. Traditionally the PDFs are obtained from fits to experimental data. However, understanding the long-distance properties of hadrons is a nonperturbative problem, and lattice QCD can play a role in providing useful results from first principles. In this talk we compare the different approaches used to determine PDFs, and try to assess the impact of existing, and future, lattice calculations.

Construct Validity of the Autism Impact Measure (AIM).

PubMed

Mazurek, Micah O; Carlson, Coleen; Baker-Ericzén, Mary; Butter, Eric; Norris, Megan; Kanne, Stephen

2018-01-17

The Autism Impact Measure (AIM) was designed to track incremental change in frequency and impact of core ASD symptoms. The current study examined the structural and convergent validity of the AIM in a large sample of children with ASD. The results of a series of exploratory and confirmatory factor analyses yielded a final model with five theoretically and empirically meaningful subdomains: Repetitive Behavior, Atypical Behavior, Communication, Social Reciprocity, and Peer Interaction. The final model showed very good fit both overall and for each of the five factors, indicating excellent structural validity. AIM subdomain scores were significantly correlated with measures of similar constructs across all five domains. The results provide further support for the psychometric properties of the AIM.

Person-Environment Fit Theory and Organizations: Commensurate Dimensions, Time Perspectives, and Mechanisms.

ERIC Educational Resources Information Center

Caplan, Robert D.

1987-01-01

Describes person-environment (PE) theory, pertinent studies and experiments in improving PE fit, advocating research on role of past, present, and anticipated PE fit on well-being and employee behavior; outcomes when PE fit is changed by altering P, E, or some combination; and considering the agent of change. Emphasizes systemic properties of…

Automatic selection of arterial input function using tri-exponential models

NASA Astrophysics Data System (ADS)

Yao, Jianhua; Chen, Jeremy; Castro, Marcelo; Thomasson, David

2009-02-01

Dynamic Contrast Enhanced MRI (DCE-MRI) is one method for drug and tumor assessment. Selecting a consistent arterial input function (AIF) is necessary to calculate tissue and tumor pharmacokinetic parameters in DCE-MRI. This paper presents an automatic and robust method to select the AIF. The first stage is artery detection and segmentation, where knowledge about artery structure and dynamic signal intensity temporal properties of DCE-MRI is employed. The second stage is AIF model fitting and selection. A tri-exponential model is fitted for every candidate AIF using the Levenberg-Marquardt method, and the best fitted AIF is selected. Our method has been applied in DCE-MRIs of four different body parts: breast, brain, liver and prostate. The success rates in artery segmentation for 19 cases are 89.6%+/-15.9%. The pharmacokinetic parameters computed from the automatically selected AIFs are highly correlated with those from manually determined AIFs (R2=0.946, P(T<=t)=0.09). Our imaging-based tri-exponential AIF model demonstrated significant improvement over a previously proposed bi-exponential model.

Interfacial behavior of alkaline protease at the air-water and oil-water interfaces

NASA Astrophysics Data System (ADS)

Zhang, Jian; Li, Yanyan; Wang, Jing; Zhang, Yue

2018-03-01

The interfacial behavior of alkaline protease at the air-water and n-hexane-water interfaces was investigated using interfacial tension, dilatational rheology and dynamic light scattering. Additionally, different adsorption models which are Langmuir, Frumkin, Reorientation-A and Reorientation-R were used to fitting the data of equilibrium interfacial tension for further understanding the interfacial behavior of alkaline protease. Data fitting of the equilibrium interfacial tension was achieved by IsoFit software. The results show that the molecules arrangement of the alkaline protease at the n-hexane-water interface is more tightly than at the air-water interface. The data were further analyzed to indicate that the hydrophobic chains of alkaline protease penetrate into oil phase deeper than the air phase. Also data indicate that the electrostatic interactions and hydrophobic interactions at the n-hexane-water interface are stronger than at the air-water interface within molecules of the alkaline protease. Based on comprehensive analysis of the adsorption kinetics and interfacial rheological properties, interfacial structures mechanism of alkaline protease at n-hexane-water and air-water interfaces was proposed.

Genotype to Phenotype Mapping of the E. coli lac Promoter

NASA Astrophysics Data System (ADS)

Otwinowski, Jakub; Nemenman, Ilya

2014-03-01

Genotype-to-phenotype maps and the related fitness landscapes that include epistatic interactions are difficult to measure because of their high dimensional structure. Here we construct such a map using the recently collected corpora of high-throughput sequence data from the 75 base pairs long mutagenized E. coli lac promoter region, where each sequence is associated with induced transcriptional activity measured by a fluorescent reporter. We find that the additive (non-epistatic) contributions of individual mutations account for about two-thirds of the explainable phenotype variance, while pairwise epistasis explains about 7% of the variance for the full mutagenized sequence and about 15% for the subsequence associated with protein binding sites. Surprisingly, there is no evidence for third order epistatic contributions, and our inferred fitness landscape is essentially single peaked, with a small amount of antagonistic epistasis. We identify transcription factor (CRP) and RNA polymerase binding sites in the promotor region and their interactions. We conclude with a cautionary note that inferred properties of fitness landscapes may be severely influenced by biases in the sequence data. Funded in part by HFSP and James S. McDonnell Foundation.

Fitting Flux Ropes to a Global MHD Solution: A Comparison of Techniques. Appendix 1

NASA Technical Reports Server (NTRS)

Riley, Pete; Linker, J. A.; Lionello, R.; Mikic, Z.; Odstrcil, D.; Hidalgo, M. A.; Cid, C.; Hu, Q.; Lepping, R. P.; Lynch, B. J.

2004-01-01

Flux rope fitting (FRF) techniques are an invaluable tool for extracting information about the properties of a subclass of CMEs in the solar wind. However, it has proven difficult to assess their accuracy since the underlying global structure of the CME cannot be independently determined from the data. In contrast, large-scale MHD simulations of CME evolution can provide both a global view as well as localized time series at specific points in space. In this study we apply 5 different fitting techniques to 2 hypothetical time series derived from MHD simulation results. Independent teams performed the analysis of the events in "blind tests", for which no information, other than the time series, was provided. F rom the results, we infer the following: (1) Accuracy decreases markedly with increasingly glancing encounters; (2) Correct identification of the boundaries of the flux rope can be a significant limiter; and (3) Results from techniques that infer global morphology must be viewed with caution. In spite of these limitations, FRF techniques remain a useful tool for describing in situ observations of flux rope CMEs.

The Psychometric Properties of the Center for Epidemiologic Studies Depression Scale in Chinese Primary Care Patients: Factor Structure, Construct Validity, Reliability, Sensitivity and Responsiveness

PubMed Central

2015-01-01

Background The Center for Epidemiologic Studies Depression Scale (CES-D) is a commonly used instrument to measure depressive symptomatology. Despite this, the evidence for its psychometric properties remains poorly established in Chinese populations. The aim of this study was to validate the use of the CES-D in Chinese primary care patients by examining factor structure, construct validity, reliability, sensitivity and responsiveness. Methods and Results The psychometric properties were assessed amongst a sample of 3686 Chinese adult primary care patients in Hong Kong. Three competing factor structure models were examined using confirmatory factor analysis. The original CES-D four-structure model had adequate fit, however the data was better fit into a bi-factor model. For the internal construct validity, corrected item-total correlations were 0.4 for most items. The convergent validity was assessed by examining the correlations between the CES-D, the Patient Health Questionnaire 9 (PHQ-9) and the Short Form-12 Health Survey (version 2) Mental Component Summary (SF-12 v2 MCS). The CES-D had a strong correlation with the PHQ-9 (coefficient: 0.78) and SF-12 v2 MCS (coefficient: -0.75). Internal consistency was assessed by McDonald’s omega hierarchical (ωH). The ωH value for the general depression factor was 0.855. The ωH values for “somatic”, “depressed affect”, “positive affect” and “interpersonal problems” were 0.434, 0.038, 0.738 and 0.730, respectively. For the two-week test-retest reliability, the intraclass correlation coefficient was 0.91. The CES-D was sensitive in detecting differences between known groups, with the AUC >0.7. Internal responsiveness of the CES-D to detect positive and negative changes was satisfactory (with p value <0.01 and all effect size statistics >0.2). The CES-D was externally responsive, with the AUC>0.7. Conclusions The CES-D appears to be a valid, reliable, sensitive and responsive instrument for screening and monitoring depressive symptoms in adult Chinese primary care patients. In its original four-factor and bi-factor structure, the CES-D is supported for cross-cultural comparisons of depression in multi-center studies. PMID:26252739

Derivation of surface properties from Magellan altimetry data

NASA Astrophysics Data System (ADS)

Lovell, Amy J.; Schloerb, F. Peter; McGill, George E.

1992-12-01

The fit of the Hagfors model to the Magellan altimetry data provides a means to characterize the surface properties of Venus. However, the derived surface properties are only meaningful if the model provides a good representation of the data. The Hagfors model provides a good representation of the data. The Hagfors model is generally a realistic fit to surface scattering properties of a nadir-directed antenna such as the Magellan altimeter; however, some regions of the surface of Venus are poorly described by the existing model, according to the goodness of fit parameter provided on the ARCDR CD-ROMs. Poorly characterized regions need to be identified and fit to new models in order to derive more accurate surface properties for use in inferring the geological processes that affect the surface in those regions. We have compared the goodness of fit of the Hagfors model to the distribution of features across the planet, and preliminary results show a correlation between steep topographic slopes and poor fits to the standard model, as has been noticed by others. In this paper, we investigate possible relations between many classes of features and the ability of the Hagfors model to fit the observed echo profiles. In the regions that are not well characterized by existing models, we calculate new models that compensate for topographic relief in order to derive improved estimates of surface properties. Areas investigated to date span from longitude 315 through 45, at all latitudes covered by Magellan. A survey of those areas yields preliminary results that suggest that topographically high regions are well suited to the current implementation of the Hagfors model. Striking examples of such large-scale good fits are Alpha Regio, the northern edges of Lada Terra, and the southern edge of Ishtar Terra. Other features that are typically well fit are the rims of coronae such as Heng-O and the peaks of volcanos such as Gula Mons. Surprisingly, topographically low regions, such as the ubiquitous plains areas, are modeled poorly in comparison. However, this generalization has has exceptions: Lakshmi Planum is an elevated region that is not well fit compared to the rest of neighboring Ishtar, while the southern parts of topographically low Guinevere Planitia are characterized quite well by the Hagfors model. Features that are candidates for improved models are impact craters, coronae, ridges of significant scale, complex ridged terrains, moderate-sized mountains, and sharp terrain boundaries. These features are chosen because the goodness of fit is likely to be most affected either by departures from normal incidence angles or by sharp changes in terrain type within a single footprint. Most large features that are elevated with respect to their surroundings will suffer from steep slope effects, and smaller coronae and impact craters will probably suffer due to rapid changes in their appearance within a single footprint (10-20 km).

Derivation of surface properties from Magellan altimetry data

NASA Technical Reports Server (NTRS)

Lovell, Amy J.; Schloerb, F. Peter; Mcgill, George E.

1992-01-01

The fit of the Hagfors model to the Magellan altimetry data provides a means to characterize the surface properties of Venus. However, the derived surface properties are only meaningful if the model provides a good representation of the data. The Hagfors model provides a good representation of the data. The Hagfors model is generally a realistic fit to surface scattering properties of a nadir-directed antenna such as the Magellan altimeter; however, some regions of the surface of Venus are poorly described by the existing model, according to the goodness of fit parameter provided on the ARCDR CD-ROMs. Poorly characterized regions need to be identified and fit to new models in order to derive more accurate surface properties for use in inferring the geological processes that affect the surface in those regions. We have compared the goodness of fit of the Hagfors model to the distribution of features across the planet, and preliminary results show a correlation between steep topographic slopes and poor fits to the standard model, as has been noticed by others. In this paper, we investigate possible relations between many classes of features and the ability of the Hagfors model to fit the observed echo profiles. In the regions that are not well characterized by existing models, we calculate new models that compensate for topographic relief in order to derive improved estimates of surface properties. Areas investigated to date span from longitude 315 through 45, at all latitudes covered by Magellan. A survey of those areas yields preliminary results that suggest that topographically high regions are well suited to the current implementation of the Hagfors model. Striking examples of such large-scale good fits are Alpha Regio, the northern edges of Lada Terra, and the southern edge of Ishtar Terra. Other features that are typically well fit are the rims of coronae such as Heng-O and the peaks of volcanos such as Gula Mons. Surprisingly, topographically low regions, such as the ubiquitous plains areas, are modeled poorly in comparison. However, this generalization has has exceptions: Lakshmi Planum is an elevated region that is not well fit compared to the rest of neighboring Ishtar, while the southern parts of topographically low Guinevere Planitia are characterized quite well by the Hagfors model. Features that are candidates for improved models are impact craters, coronae, ridges of significant scale, complex ridged terrains, moderate-sized mountains, and sharp terrain boundaries. These features are chosen because the goodness of fit is likely to be most affected either by departures from normal incidence angles or by sharp changes in terrain type within a single footprint. Most large features that are elevated with respect to their surroundings will suffer from steep slope effects, and smaller coronae and impact craters will probably suffer due to rapid changes in their appearance within a single footprint (10-20 km).

Influence of different emulsifiers on characteristics of eggless cake containing soy milk: Modeling of physical and sensory properties by mixture experimental design.

PubMed

Rahmati, Nazanin Fatemeh; Mazaheri Tehrani, Mostafa

2014-09-01

Emulsifiers of different structures and functionalities are important ingredients usually used in baking cakes with satisfactory properties. In this study, three emulsifiers including distilled glycerol mono stearate (DGMS), lecithin and sorbitan mono stearate (SMS) were used to bake seven eggless cakes containing soy milk and optimization was performed by using mixture experimental design to produce an eggless cake sample with optimized properties. Physical properties of cake batters (viscosity, specific gravity and stability), cake quality parameters (moisture loss, density, specific volume, volume index, contour, symmetry, color and texture) and sensory attributes of eggless cakes were analyzed to investigate functional potential of the emulsifiers and results were compared with those of control cake containing egg. Almost in all cases emulsifiers, compared to the control cake, changed properties of eggless cakes significantly. Regarding models of different response variables (except for some properties) and their high R(2) (99.51-100), it could be concluded that models obtained by mixture design were significantly fitted for the studied responses.

Tutorial: Asteroseismic Data Analysis with DIAMONDS

NASA Astrophysics Data System (ADS)

Corsaro, Enrico

Since the advent of the space-based photometric missions such as CoRoT and NASA's Kepler, asteroseismology has acquired a central role in our understanding about stellar physics. The Kepler spacecraft, especially, is still releasing excellent photometric observations that contain a large amount of information not yet investigated. For exploiting the full potential of these data, sophisticated and robust analysis tools are now essential, so that further constraining of stellar structure and evolutionary models can be obtained. In addition, extracting detailed asteroseismic properties for many stars can yield new insights on their correlations to fundamental stellar properties and dynamics. After a brief introduction to the Bayesian notion of probability, I describe the code Diamonds for Bayesian parameter estimation and model comparison by means of the nested sampling Monte Carlo (NSMC) algorithm. NSMC constitutes an efficient and powerful method, in replacement to standard Markov chain Monte Carlo, very suitable for high-dimensional and multimodal problems that are typical of detailed asteroseismic analyses, such as the fitting and mode identification of individual oscillation modes in stars (known as peak-bagging). Diamonds is able to provide robust results for statistical inferences involving tens of individual oscillation modes, while at the same time preserving a considerable computational efficiency for identifying the solution. In the tutorial, I will present the fitting of the stellar background signal and the peak-bagging analysis of the oscillation modes in a red-giant star, providing an example to use Bayesian evidence for assessing the peak significance of the fitted oscillation peaks.

Solubility correlations. Part 1. Simultaneous fitting of both solute and solvent properties.

PubMed

Battino, Rubin; Seybold, Paul G

2007-11-01

A method is described for estimating solubility by fitting both solute and solvent properties in a single equation. The method is illustrated by examining the solubilities of five rare gases (He, Ne, Ar, Kr, Xe) and five 'permanent' gases (O(2), N(2), CH(4), CF(4), SF(6)) in either n-alkane (C(5)H(12) to C(16)H(34)) or alkan-1-ol (CH(3)OH to C(11)H(23)OH) solvents. Generally, the correlation (R(2)) values of the fits achieved were significantly better than 0.9. It is suggested that similar methods can be used for estimating other physico-chemical properties such as excess molar volumes and enthalpies of solution.

Structural, electrical and magnetic properties of (Fe, Co) co-doped SnO2 diluted magnetic semiconductor nanostructures

NASA Astrophysics Data System (ADS)

Mehraj, Sumaira; Ansari, M. Shahnawaze; Alimuddin

2015-01-01

Nanostructures (NSs) of basic composition Sn1-xFex/2Cox/2O2 with x=0.00, 0.04, 0.06, 0.08 and 0.1 were synthesized by citrate-gel route and characterized to understand their structural, electrical and magnetic properties. X-ray diffraction and Raman spectroscopy were used to confirm the formation of single phase rutile type tetragonal structure. The crystallite sizes calculated by using Williamson Hall were found to decrease with increasing doping level. In addition to the fundamental Raman peaks of rutile SnO2, the other three weak Raman peaks at about 505, 537 and 688 cm-1 were also observed. Field emission scanning electron microscopy studies showed the emergence of structural transformation. Electric properties such as dc electrical resistivity as a function of temperature and ac conductivity as a function of frequency were also studied. The variation of dielectric properties with frequency reveals that the dispersion is due to Maxwell-Wagner type of interfacial polarization in general. Hysteresis loops were clearly observed in M-H curves of Fe and Co co-doped SnO2 NSs. However, pure SnO2 nanoparticles (NPs) showed paramagnetic behaviour which vanished at higher values of magnetic field. The grain and grain boundary contribution in the conduction process is estimated through complex impedance plot fitted with non-linear least square (NLLS) approach which shows that the role of grain boundaries increases rapidly as compared to the grain volume with the increase of Fe and Co ions in to system.

Present Day Biology seen in the Looking Glass of Physics of Complexity

NASA Astrophysics Data System (ADS)

Schuster, P.

Darwin's theory of variation and selection in its simplest form is directly applicable to RNA evolution in vitro as well as to virus evolution, and it allows for quantitative predictions. Understanding evolution at the molecular level is ultimately related to the central paradigm of structural biology: sequence⇒ structure ⇒ function. We elaborate on the state of the art in modeling and understanding evolution of RNA driven by reproduction and mutation. The focus will be laid on the landscape concept—originally introduced by Sewall Wright—and its application to problems in biology. The relation between genotypes and phenotypes is the result of two consecutive mappings from a space of genotypes called sequence space onto a space of phenotypes or structures, and fitness is the result of a mapping from phenotype space into non-negative real numbers. Realistic landscapes as derived from folding of RNA sequences into structures are characterized by two properties: (i) they are rugged in the sense that sequences lying nearby in sequence space may have very different fitness values and (ii) they are characterized by an appreciable degree of neutrality implying that a certain fraction of genotypes and/or phenotypes cannot be distinguished in the selection process. Evolutionary dynamics on realistic landscapes will be studied as a function of the mutation rate, and the role of neutrality in the selection process will be discussed.

Superconducting properties and μSR study of the noncentrosymmetric superconductor Nb0.5Os0.5.

PubMed

Singh, D; Barker, J A T; Thamizhavel, A; Hillier, A D; Paul, D McK; Singh, R P

2018-01-22

The properties of the noncentrosymmetric superconductor (α-[Formula: see text] structure) Nb 0.5 Os 0.5 have been investigated using resistivity, magnetization, specific heat, and muon spin relaxation and rotation (μSR) measurements. These measurements suggest that Nb 0.5 Os 0.5 is a weakly coupled ([Formula: see text]) type-II superconductor ([Formula: see text]), having a bulk superconducting transition temperature T c   =  3.07 K. The specific heat data fits well with the single-gap BCS model indicating nodeless s-wave superconductivity in Nb 0.5 Os 0.5 . The μSR measurements also confirm [Formula: see text]-wave superconductivity with the preserved time-reversal symmetry.

Alternative difference analysis scheme combining R -space EXAFS fit with global optimization XANES fit for X-ray transient absorption spectroscopy

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

Zhan, Fei; Tao, Ye; Zhao, Haifeng

Time-resolved X-ray absorption spectroscopy (TR-XAS), based on the laser-pump/X-ray-probe method, is powerful in capturing the change of the geometrical and electronic structure of the absorbing atom upon excitation. TR-XAS data analysis is generally performed on the laser-on minus laser-off difference spectrum. Here, a new analysis scheme is presented for the TR-XAS difference fitting in both the extended X-ray absorption fine-structure (EXAFS) and the X-ray absorption near-edge structure (XANES) regions.R-space EXAFS difference fitting could quickly provide the main quantitative structure change of the first shell. The XANES fitting part introduces a global non-derivative optimization algorithm and optimizes the local structure changemore » in a flexible way where both the core XAS calculation package and the search method in the fitting shell are changeable. The scheme was applied to the TR-XAS difference analysis of Fe(phen) 3spin crossover complex and yielded reliable distance change and excitation population.« less

Alternative difference analysis scheme combining R-space EXAFS fit with global optimization XANES fit for X-ray transient absorption spectroscopy.

PubMed

Zhan, Fei; Tao, Ye; Zhao, Haifeng

2017-07-01

Time-resolved X-ray absorption spectroscopy (TR-XAS), based on the laser-pump/X-ray-probe method, is powerful in capturing the change of the geometrical and electronic structure of the absorbing atom upon excitation. TR-XAS data analysis is generally performed on the laser-on minus laser-off difference spectrum. Here, a new analysis scheme is presented for the TR-XAS difference fitting in both the extended X-ray absorption fine-structure (EXAFS) and the X-ray absorption near-edge structure (XANES) regions. R-space EXAFS difference fitting could quickly provide the main quantitative structure change of the first shell. The XANES fitting part introduces a global non-derivative optimization algorithm and optimizes the local structure change in a flexible way where both the core XAS calculation package and the search method in the fitting shell are changeable. The scheme was applied to the TR-XAS difference analysis of Fe(phen) 3 spin crossover complex and yielded reliable distance change and excitation population.

Structural Basis For Antigenic Peptide Precursor Processing by the Endoplasmic Reticulum Aminopeptidase ERAP1

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

T Nguyen; S Chang; I Evnouchidou

2011-12-31

ERAP1 trims antigen precursors to fit into MHC class I proteins. To fulfill this function, ERAP1 has unique substrate preferences, trimming long peptides but sparing shorter ones. To identify the structural basis for ERAP1's unusual properties, we determined the X-ray crystal structure of human ERAP1 bound to bestatin. The structure reveals an open conformation with a large interior compartment. An extended groove originating from the enzyme's catalytic center can accommodate long peptides and has features that explain ERAP1's broad specificity for antigenic peptide precursors. Structural and biochemical analyses suggest a mechanism for ERAP1's length-dependent trimming activity, whereby binding of longmore » rather than short substrates induces a conformational change with reorientation of a key catalytic residue toward the active site. ERAP1's unique structural elements suggest how a generic aminopeptidase structure has been adapted for the specialized function of trimming antigenic precursors.« less

Restrictions on biological adaptation in language evolution.

PubMed

Chater, Nick; Reali, Florencia; Christiansen, Morten H

2009-01-27

Language acquisition and processing are governed by genetic constraints. A crucial unresolved question is how far these genetic constraints have coevolved with language, perhaps resulting in a highly specialized and species-specific language "module," and how much language acquisition and processing redeploy preexisting cognitive machinery. In the present work, we explored the circumstances under which genes encoding language-specific properties could have coevolved with language itself. We present a theoretical model, implemented in computer simulations, of key aspects of the interaction of genes and language. Our results show that genes for language could have coevolved only with highly stable aspects of the linguistic environment; a rapidly changing linguistic environment does not provide a stable target for natural selection. Thus, a biological endowment could not coevolve with properties of language that began as learned cultural conventions, because cultural conventions change much more rapidly than genes. We argue that this rules out the possibility that arbitrary properties of language, including abstract syntactic principles governing phrase structure, case marking, and agreement, have been built into a "language module" by natural selection. The genetic basis of human language acquisition and processing did not coevolve with language, but primarily predates the emergence of language. As suggested by Darwin, the fit between language and its underlying mechanisms arose because language has evolved to fit the human brain, rather than the reverse.

Design/Analysis of the JWST ISIM Bonded Joints for Survivability at Cryogenic Temperatures

NASA Technical Reports Server (NTRS)

Bartoszyk, Andrew; Johnston, John; Kaprielian, Charles; Kuhn, Jonathan; Kunt, Cengiz; Rodini,Benjamin; Young, Daniel

1990-01-01

A major design and analysis challenge for the JWST ISIM structure is thermal survivability of metal/composite bonded joints below the cryogenic temperature of 30K (-405 F). Current bonded joint concepts include internal invar plug fittings, external saddle titanium/invar fittings and composite gusset/clip joints all bonded to M55J/954-6 and T300/954-6 hybrid composite tubes (75mm square). Analytical experience and design work done on metal/composite bonded joints at temperatures below that of liquid nitrogen are limited and important analysis tools, material properties, and failure criteria for composites at cryogenic temperatures are sparse in the literature. Increasing this challenge is the difficulty in testing for these required tools and properties at cryogenic temperatures. To gain confidence in analyzing and designing the ISIM joints, a comprehensive joint development test program has been planned and is currently running. The test program is designed to produce required analytical tools and develop a composite failure criterion for bonded joint strengths at cryogenic temperatures. Finite element analysis is used to design simple test coupons that simulate anticipated stress states in the flight joints; subsequently the test results are used to correlate the analysis technique for the final design of the bonded joints. In this work, we present an overview of the analysis and test methodology, current results, and working joint designs based on developed techniques and properties.

The Dortmund Data Bank: A computerized system for retrieval, correlation, and prediction of thermodynamic properties of mixtures

NASA Astrophysics Data System (ADS)

Onken, U.; Rarey-Nies, J.; Gmehling, J.

1989-05-01

The Dortmund Data Bank (DDB) was started in 1973 with the intention to employ the vast store of vapor-liquid equilibrium (VLE) data from the literature for the development of models for the prediction of VLE. From the beginning, the structure of the DDB has been organized in such a way that it was possible to take advantage of the full potential of electronic computers. With the experience gained in fitting and processing VLE data, we extended the DDB system to other types of mixture properties, i.e., liquid-liquid equilibria (LLE), gas solubilities (GLE), activity coefficients at infinite dilution γ∞, heats of mixing ( h E), and excess heat capacities. Besides the files for mixture properties, the DDB contains pure-component data and program packages for various applications. New experimental data are checked for consistency before they are stored. For data retrieval user-specified search masks can be used. The data files are available via an online data service and through the Dechema Chemistry Data Series. For the purpose of data correlation and model testing, parameter fitting is performed with an optimization routine (Nelder-Mead). In the past years the DDB system has been successfully employed for the development of prediction methods for VLE, LLE, GLE, γ∞, and h E (UNIFAC, mod. UNIFAC, etc.).

Contributions of intrinsic and extrinsic polarization species to energy storage properties of Ba0.95Ca0.05Zr0.2Ti0.8O3 ceramics

NASA Astrophysics Data System (ADS)

Zhan, Di; Xu, Qing; Huang, Duan-Ping; Liu, Han-Xing; Chen, Wen; Zhang, Feng

2018-03-01

Ba0.95Ca0.05Zr0.2Ti0.8O3 ceramics were prepared at different sintering temperatures by citrate precursor and solid-state reaction methods, respectively. The crystal structure and microstructure of the specimens were characterized. In view of energy storage capacitor utilizations, the dielectric properties of the specimens were investigated at room temperature as a function of frequency and applied electric field. Moreover, the nature of mobile charge carriers in the specimens was diagnosed by complex impedance spectroscopy at elevated temperatures. While the dielectric constants of the specimens prepared by different methods are quite different (4.4 × 103-2.2 × 104 at 10 kHz) at zero electric field, the energy storage densities at an identical strong electric field are similar (e.g. 0.32-0.41 J/cm3 at 120 kV/cm). The dielectric constants under bias electric field were fitted to a multipolarization mechanism model to resolve the contributions of intrinsic and extrinsic polarization mechanisms. It turned out that the extrinsic contributions fade out within low electric field range (<20 kV/cm) and thereby the intrinsic lattice polarization governs the overall dielectric responses at higher fields. Based on the fitting result, the energy storage properties of the specimens were interpreted.

Psychometric properties of stress and anxiety measures among nulliparous women.

PubMed

Bann, Carla M; Parker, Corette B; Grobman, William A; Willinger, Marian; Simhan, Hyagriv N; Wing, Deborah A; Haas, David M; Silver, Robert M; Parry, Samuel; Saade, George R; Wapner, Ronald J; Elovitz, Michal A; Miller, Emily S; Reddy, Uma M

2017-03-01

To examine the psychometric properties of three measures, the perceived stress scale (PSS), pregnancy experience scale (PES), and state trait anxiety inventory (STAI), for assessing stress and anxiety during pregnancy among a large sample of nulliparous women. The sample included 10,002 pregnant women participating in the Nulliparous Pregnancy Outcomes Study: Monitoring Mothers-to-Be (nMoM2b). Internal consistency reliability was assessed with Cronbach's alpha and factorial validity with confirmatory factor analyses. Intraclass correlations (ICCs) were calculated to determine stability of PSS scales over time. Psychometric properties were examined for the overall sample, as well as subgroups based on maternal age, race/ethnicity and language. All three scales demonstrated good internal consistency reliability. Confirmatory factor analyses supported the factor structures of the PSS and the PES. However, a one-factor solution of the trait-anxiety subscale from the STAI did not fit well; a two-factor solution, splitting the items into factors based on direction of item wording (positive versus negative) provided a better fit. Scores on the PSS were generally stable over time (ICC = 0.60). Subgroup analyses revealed a few items that did not perform well on Spanish versions of the scales. Overall, the scales performed well, suggesting they could be useful tools for identifying women experiencing high levels of stress and anxiety during pregnancy and allowing for the implementation of interventions to help reduce maternal stress and anxiety.

Design, Development, and Integration of A Space Shuttle Orbiter Bay 13 Payload Carrier

NASA Technical Reports Server (NTRS)

Spencer, Susan H.; Phillips, Michael W.; Upton, Lanny (Technical Monitor)

2002-01-01

Bay 13 of the Space Shuttle Orbiter has been limited to small sidewall mounted payloads and ballast. In order to efficiently utilize this space, a concept was developed for a cross-bay cargo carrier to mount Orbital Replacement Units (ORU's) for delivery to the International Space Station and provide additional opportunities for science payloads, while meeting the Orbiter ballast requirements. The Lightweight Multi-Purpose Experiment Support Structure (MPESS) Carrie (LMC) was developed and tested by NASA's Marshall Space Flight Center and the Boeing Company. The Multi-Purpose Experiment Support Structure (MPESS), which was developed for the Spacelab program was modified, removing the keel structure and relocating the sill trunnions to fit in Bay 13. Without the keel fitting, the LMC required a new and innovative concept for transferring Y loads into the Orbiter structure. Since there is no keel fitting available in the Bay 13 location, the design had to utilize the longeron bridge T-rail to distribute the Y loads. This concept has not previously been used in designing Shuttle payloads. A concept was developed to protect for Launch-On-Need ORU's, while providing opportunities for science payloads. Categories of potential ORU's were defined, and Get-Away Special (GAS) payloads of similar mass properties were provided by NASA's Goddard Space Flight Center. Four GAS payloads were manifest as the baseline configuration, preserving the capability to swap up to two ORU's for the corresponding science payloads, after installation into the Orbiter cargo bay at the pad, prior to closeout. Multiple configurations were considered for the analytical integration, to protect for all defined combinations of ORU's and GAS payloads. The first physical integration of the LMC war performed by Goddard Space Flight Center and Kennedy Space Center at an off-line facility at Kennedy Space Center. This paper will discuss the design challenges, structural testing, analytical and physical integration for the LMC's successful maiden flight on STS-108/ISS UF-1 mission in December 2001.

Appraisal of geodynamic inversion results: a data mining approach

NASA Astrophysics Data System (ADS)

Baumann, T. S.

2016-11-01

Bayesian sampling based inversions require many thousands or even millions of forward models, depending on how nonlinear or non-unique the inverse problem is, and how many unknowns are involved. The result of such a probabilistic inversion is not a single `best-fit' model, but rather a probability distribution that is represented by the entire model ensemble. Often, a geophysical inverse problem is non-unique, and the corresponding posterior distribution is multimodal, meaning that the distribution consists of clusters with similar models that represent the observations equally well. In these cases, we would like to visualize the characteristic model properties within each of these clusters of models. However, even for a moderate number of inversion parameters, a manual appraisal for a large number of models is not feasible. This poses the question whether it is possible to extract end-member models that represent each of the best-fit regions including their uncertainties. Here, I show how a machine learning tool can be used to characterize end-member models, including their uncertainties, from a complete model ensemble that represents a posterior probability distribution. The model ensemble used here results from a nonlinear geodynamic inverse problem, where rheological properties of the lithosphere are constrained from multiple geophysical observations. It is demonstrated that by taking vertical cross-sections through the effective viscosity structure of each of the models, the entire model ensemble can be classified into four end-member model categories that have a similar effective viscosity structure. These classification results are helpful to explore the non-uniqueness of the inverse problem and can be used to compute representative data fits for each of the end-member models. Conversely, these insights also reveal how new observational constraints could reduce the non-uniqueness. The method is not limited to geodynamic applications and a generalized MATLAB code is provided to perform the appraisal analysis.

Structure of Herbig AeBe disks at the milliarcsecond scale . A statistical survey in the H band using PIONIER-VLTI

NASA Astrophysics Data System (ADS)

Lazareff, B.; Berger, J.-P.; Kluska, J.; Le Bouquin, J.-B.; Benisty, M.; Malbet, F.; Koen, C.; Pinte, C.; Thi, W.-F.; Absil, O.; Baron, F.; Delboulbé, A.; Duvert, G.; Isella, A.; Jocou, L.; Juhasz, A.; Kraus, S.; Lachaume, R.; Ménard, F.; Millan-Gabet, R.; Monnier, J. D.; Moulin, T.; Perraut, K.; Rochat, S.; Soulez, F.; Tallon, M.; Thiébaut, E.; Traub, W.; Zins, G.

2017-03-01

Context. It is now generally accepted that the near-infrared excess of Herbig AeBe stars originates in the dust of a circumstellar disk. Aims: The aims of this article are to infer the radial and vertical structure of these disks at scales of order 1 au, and the properties of the dust grains. Methods: The program objects (51 in total) were observed with the H-band (1.6 μm) PIONIER/VLTI interferometer. The largest baselines allowed us to resolve (at least partially) structures of a few tenths of an au at typical distances of a few hundred parsecs. Dedicated UBVRIJHK photometric measurements were also obtained. Spectral and 2D geometrical parameters are extracted via fits of a few simple models: ellipsoids and broadened rings with azimuthal modulation. Model bias is mitigated by parallel fits of physical disk models. Sample statistics were evaluated against similar statistics for the physical disk models to infer properties of the sample objects as a group. Results: We find that dust at the inner rim of the disk has a sublimation temperature Tsub ≈ 1800 K. A ring morphology is confirmed for approximately half the resolved objects; these rings are wide δr/r ≥ 0.5. A wide ring favors a rim that, on the star-facing side, looks more like a knife edge than a doughnut. The data are also compatible with the combination of a narrow ring and an inner disk of unspecified nature inside the dust sublimation radius. The disk inner part has a thickness z/r ≈ 0.2, flaring to z/r ≈ 0.5 in the outer part. We confirm the known luminosity-radius relation; a simple physical model is consistent with both the mean luminosity-radius relation and the ring relative width; however, a significant spread around the mean relation is present. In some of the objects we find a halo component, fully resolved at the shortest interferometer spacing, that is related to the HAeBe class. Full Tables B1-B3, as well as results of other parametric fits, are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/599/A85 The calibrated interferometric data can be found as FITS format files at http://oidb.jmmc.fr/collection.html?id=HAeBeLP

Testing the factor structure of the Family Quality of Life Survey - 2006.

PubMed

Isaacs, B; Wang, M; Samuel, P; Ajuwon, P; Baum, N; Edwards, M; Rillotta, F

2012-01-01

Although the Family Quality of Life Survey - 2006 (FQOLS-2006) is being used in research, there is little evidence to support its hypothesised domain structure. The purpose of this study was to test the domain structure of the survey using confirmatory factor analysis. Samples from Australia, Canada, Nigeria and the USA were analysed using structural equation modelling. The data from Australia, Canada and the USA were combined on the assumption that these countries are similar, at least to some degree, in economic development, language and culture. The Nigerian data were analysed on its own. The analysis was undertaken in two phases. First, the hypothesis that each of nine domains of the FQOLS-2006 is a unidimensional construct that can reliably measure the dimensions Importance, Stability, Opportunities, Attainment, Stability and Satisfaction was tested. Second, the hypothesis that family quality of life (FQoL) is a single latent construct represented by the nine domains measured in the FQOLS-2006 was tested. In the first phase of the analysis, the Importance dimension was dropped because of skewness and lack of variance. The Stability dimension did not fit well within the individual domain model in both the Nigerian and the combined three countries' data. When Importance and Stability were excluded, the individual domain models showede good or acceptable fit when error variances of some dimensions were allowed to correlate. In the second phase of the analysis, the overall model, FQoL, represented by the nine domains of the FQOLS-2006 showed good fit in both data sets. The conceptual model of the FQOLS-2006 was supported with some qualifications. Each domain on the survey can be reliably measured by four dimensions Opportunities, Initiative, Attainment and Satisfaction. The dimensions of Importance and Stability, however, did not fit. Data reported on these dimensions from past and current studies should be interpreted with caution. The construct of FQoL is also reliably measured by the domains of the FQOLS-2006. Further research into the psychometric properties of the survey, particularly from a cross-cultural perspective, is needed. © 2011 The Authors. Journal of Intellectual Disability Research © 2011 Blackwell Publishing Ltd.

Elucidating the role of many-body forces in liquid water. I. Simulations of water clusters on the VRT(ASP-W) potential surfaces.

PubMed

Goldman, Nir; Saykally, R J

2004-03-08

We test two new potentials for water, fit to vibration-rotation tunneling (VRT) data by employing diffusion quantum Monte Carlo simulations to calculate the vibrational ground-state properties of water clusters. These potentials, VRT(ASP-W)II and VRT(ASP-W)III, are fits of the highly detailed ASP-W (anisotropic site potential with Woermer dispersion) ab initio potential to (D(2)O)(2) microwave and far-infrared data, and along with the SAPT5s (five-site symmetry adapted perturbation theory) potentials, are the most accurate water dimer potential surfaces in the literature. The results from VRT(ASP-W)II and III are compared to those from the original ASP-W potential, the SAPT5s family of potentials, and several bulk water potentials. Only VRT(ASP-W)III and the spectroscopically "tuned" SAPT5st (with N-body induction included) accurately reproduce the vibrational ground-state structures of water clusters up to the hexamer. Finally, the importance of many-body induction and three-body dispersion are examined, and it is shown that the latter can have significant effects on water cluster properties despite its small magnitude.

Elucidating the role of many-body forces in liquid water. I. Simulations of water clusters on the VRT(ASP-W) potential surfaces

NASA Astrophysics Data System (ADS)

Goldman, Nir; Saykally, R. J.

2004-03-01

We test two new potentials for water, fit to vibration-rotation tunneling (VRT) data by employing diffusion quantum Monte Carlo simulations to calculate the vibrational ground-state properties of water clusters. These potentials, VRT(ASP-W)II and VRT(ASP-W)III, are fits of the highly detailed ASP-W (anisotropic site potential with Woermer dispersion) ab initio potential to (D2O)2 microwave and far-infrared data, and along with the SAPT5s (five-site symmetry adapted perturbation theory) potentials, are the most accurate water dimer potential surfaces in the literature. The results from VRT(ASP-W)II and III are compared to those from the original ASP-W potential, the SAPT5s family of potentials, and several bulk water potentials. Only VRT(ASP-W)III and the spectroscopically "tuned" SAPT5st (with N-body induction included) accurately reproduce the vibrational ground-state structures of water clusters up to the hexamer. Finally, the importance of many-body induction and three-body dispersion are examined, and it is shown that the latter can have significant effects on water cluster properties despite its small magnitude.

The response to selection in Glycoside Hydrolase Family 13 structures: A comparative quantitative genetics approach.

PubMed

Hleap, Jose Sergio; Blouin, Christian

2018-01-01

The Glycoside Hydrolase Family 13 (GH13) is both evolutionarily diverse and relevant to many industrial applications. Its members hydrolyze starch into smaller carbohydrates and members of the family have been bioengineered to improve catalytic function under industrial environments. We introduce a framework to analyze the response to selection of GH13 protein structures given some phylogenetic and simulated dynamic information. We find that the TIM-barrel (a conserved protein fold consisting of eight α-helices and eight parallel β-strands that alternate along the peptide backbone, common to all amylases) is not selectable since it is under purifying selection. We also show a method to rank important residues with higher inferred response to selection. These residues can be altered to effect change in properties. In this work, we define fitness as inferred thermodynamic stability. We show that under the developed framework, residues 112Y, 122K, 124D, 125W, and 126P are good candidates to increase the stability of the truncated α-amylase protein from Geobacillus thermoleovorans (PDB code: 4E2O; α-1,4-glucan-4-glucanohydrolase; EC 3.2.1.1). Overall, this paper demonstrates the feasibility of a framework for the analysis of protein structures for any other fitness landscape.

The response to selection in Glycoside Hydrolase Family 13 structures: A comparative quantitative genetics approach

PubMed Central

2018-01-01

The Glycoside Hydrolase Family 13 (GH13) is both evolutionarily diverse and relevant to many industrial applications. Its members hydrolyze starch into smaller carbohydrates and members of the family have been bioengineered to improve catalytic function under industrial environments. We introduce a framework to analyze the response to selection of GH13 protein structures given some phylogenetic and simulated dynamic information. We find that the TIM-barrel (a conserved protein fold consisting of eight α-helices and eight parallel β-strands that alternate along the peptide backbone, common to all amylases) is not selectable since it is under purifying selection. We also show a method to rank important residues with higher inferred response to selection. These residues can be altered to effect change in properties. In this work, we define fitness as inferred thermodynamic stability. We show that under the developed framework, residues 112Y, 122K, 124D, 125W, and 126P are good candidates to increase the stability of the truncated α-amylase protein from Geobacillus thermoleovorans (PDB code: 4E2O; α-1,4-glucan-4-glucanohydrolase; EC 3.2.1.1). Overall, this paper demonstrates the feasibility of a framework for the analysis of protein structures for any other fitness landscape. PMID:29698417

Chemical Genomic Screening of a Saccharomyces cerevisiae Genomewide Mutant Collection Reveals Genes Required for Defense against Four Antimicrobial Peptides Derived from Proteins Found in Human Saliva

PubMed Central

Bhatt, Sanjay; Schoenly, Nathan E.; Lee, Anna Y.; Nislow, Corey; Bobek, Libuse A.

2013-01-01

To compare the effects of four antimicrobial peptides (MUC7 12-mer, histatin 12-mer, cathelicidin KR20, and a peptide containing lactoferricin amino acids 1 to 11) on the yeast Saccharomyces cerevisiae, we employed a genomewide fitness screen of combined collections of mutants with homozygous deletions of nonessential genes and heterozygous deletions of essential genes. When an arbitrary fitness score cutoffs of 1 (indicating a fitness defect, or hypersensitivity) and −1 (indicating a fitness gain, or resistance) was used, 425 of the 5,902 mutants tested exhibited altered fitness when treated with at least one peptide. Functional analysis of the 425 strains revealed enrichment among the identified deletions in gene groups associated with the Gene Ontology (GO) terms “ribosomal subunit,” “ribosome biogenesis,” “protein glycosylation,” “vacuolar transport,” “Golgi vesicle transport,” “negative regulation of transcription,” and others. Fitness profiles of all four tested peptides were highly similar, particularly among mutant strains exhibiting the greatest fitness defects. The latter group included deletions in several genes involved in induction of the RIM101 signaling pathway, including several components of the ESCRT sorting machinery. The RIM101 signaling regulates response of yeasts to alkaline and neutral pH and high salts, and our data indicate that this pathway also plays a prominent role in regulating protective measures against all four tested peptides. In summary, the results of the chemical genomic screens of S. cerevisiae mutant collection suggest that the four antimicrobial peptides, despite their differences in structure and physical properties, share many interactions with S. cerevisiae cells and consequently a high degree of similarity between their modes of action. PMID:23208710

Fingerprint-Based Structure Retrieval Using Electron Density

PubMed Central

Yin, Shuangye; Dokholyan, Nikolay V.

2010-01-01

We present a computational approach that can quickly search a large protein structural database to identify structures that fit a given electron density, such as determined by cryo-electron microscopy. We use geometric invariants (fingerprints) constructed using 3D Zernike moments to describe the electron density, and reduce the problem of fitting of the structure to the electron density to simple fingerprint comparison. Using this approach, we are able to screen the entire Protein Data Bank and identify structures that fit two experimental electron densities determined by cryo-electron microscopy. PMID:21287628

Fingerprint-based structure retrieval using electron density.

PubMed

Yin, Shuangye; Dokholyan, Nikolay V

2011-03-01

We present a computational approach that can quickly search a large protein structural database to identify structures that fit a given electron density, such as determined by cryo-electron microscopy. We use geometric invariants (fingerprints) constructed using 3D Zernike moments to describe the electron density, and reduce the problem of fitting of the structure to the electron density to simple fingerprint comparison. Using this approach, we are able to screen the entire Protein Data Bank and identify structures that fit two experimental electron densities determined by cryo-electron microscopy. Copyright © 2010 Wiley-Liss, Inc.

A Comparison of Four Estimators of a Population Measure of Model Fit in Covariance Structure Analysis

ERIC Educational Resources Information Center

Zhang, Wei

2008-01-01

A major issue in the utilization of covariance structure analysis is model fit evaluation. Recent years have witnessed increasing interest in various test statistics and so-called fit indexes, most of which are actually based on or closely related to F[subscript 0], a measure of model fit in the population. This study aims to provide a systematic…

Studies of ferroelectric and dielectric properties of pure and doped barium titanate prepared by sol-gel method

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

Bisen, Supriya; Mishra, Ashutosh; Jarabana, Kanaka M.

2016-05-23

In this work, Barium Titanate (BaTiO{sub 3}) powders were synthesized via Sol-Gel auto combustion method using citric acid as a chelating agent. We study the behavior of ferroelectric and dielectric properties of pure and doped BaTiO{sub 3} on different concentration. To understand the phase and structure of the powder calcined at 900°C were characterized by X-ray Diffraction shows that tetragonal phase is dominant for pure and doped BTO and data fitted by Rietveld Refinement. Electric and Dielectric properties were characterized by P-E Hysteresis and Dielectric measurement. In P-E measurement ferroelectric loop tracer applied for different voltage. The temperature dependant dielectricmore » constant behavior was observed as a function of frequency recorded on hp-Hewlett Packard 4192A, LF impedance, 5Hz-13Hz analyzer.« less

Factor Analysis and Psychometric Properties of the Minnesota Nicotine Withdrawal Scale and the Minnesota Nicotine Withdrawal Scale-Revised: Italian Version.

PubMed

Svicher, Andrea; Beghè, Agnese; Mangiaracina, Giacomo; Cosci, Fiammetta

2017-01-01

We run Exploratory and Confirmatory Factor Analyses of the Minnesota Nicotine Withdrawal Scale (MNWS) and of the MNWS-Revised (MNWS-R). Psychometric properties were also explored. Adult Italian smokers, 366 in all, were assessed via the MNWS-R together with rating scales measuring cigarette dependence, alcohol use, anxiety sensitivity and negative affect at baseline and after 3 months. The MNWS showed good psychometric properties (α = 0.85; rtt = 0.59) and a unidimensional factor structure. The 2-factor model of MNWS-R had the best fit and the factors were labelled psychological symptoms (α = 0.86; rtt = 0.59) and associated somatic features (α = 0.64; rtt = 0.45). MNWS showed 1 factor; MNWS-R showed 2 relatively dependent factors. The results need to be replicated in smokers in withdrawal. © 2017 S. Karger AG, Basel.

Dynamic properties in the four-state haploid coupled discrete-time mutation-selection model with an infinite population limit

NASA Astrophysics Data System (ADS)

Lee, Kyu Sang; Gill, Wonpyong

2017-11-01

The dynamic properties, such as the crossing time and time-dependence of the relative density of the four-state haploid coupled discrete-time mutation-selection model, were calculated with the assumption that μ ij = μ ji , where μ ij denotes the mutation rate between the sequence elements, i and j. The crossing time for s = 0 and r 23 = r 42 = 1 in the four-state model became saturated at a large fitness parameter when r 12 > 1, was scaled as a power law in the fitness parameter when r 12 = 1, and diverged when the fitness parameter approached the critical fitness parameter when r 12 < 1, where r ij = μ ij / μ 14.

Atomistic Modeling of Diffusion and Phase Transformations in Metals and Alloys

NASA Astrophysics Data System (ADS)

Purja Pun, Ganga Prasad

Dissertation consists of multiple works. The first part is devoted to self-diffusion along dislocation cores in aluminum followed by the development of embedded atom method potentials for Co, NiAl, CoAl and CoNi systems. The last part focuses on martensitic phase transformation (MPT) in Ni xAl1--x and Al xCoyNi1-- x--y alloys. New calculation methods were developed to predict diffusion coefficients in metal as functions of temperature. Self-diffusion along screw and edge dislocations in aluminum was studied by molecular dynamic (MD) simulations. Three types of simulations were performed with and without (intrinsic) pre-existing vacancies and interstitials in the dislocation core. We found that the diffusion along the screw dislocation was dominated by the intrinsic mechanism, whereas the diffusion along the edge dislocation was dominated by the vacancy mechanism. The diffusion along the screw dislocation was found to be significantly faster than the diffusion along the edge dislocation, and the both diffusivities were in reasonable agreement with experimental data. The intrinsic diffusion mechanism can be associated with the formation of dynamic Frenkel pairs, possibly activated by thermal jogs and/or kinks. The simulations show that at high temperatures the dislocation core becomes an effective source/sink of point defects and the effect of pre-existing defects on the core diffusivity diminishes. First and the foremost ingredient needed in all atomistic computer simulations is the description of interaction between atoms. Interatomic potentials for Co, NiAl, CoAl and CoNi systems were developed within the Embedded Atom Method (EAM) formalism. The binary potentials were based on previously developed accurate potentials for pure Ni and pure Al and pure Co developed in this work. The binaries constitute a version of EAM potential of AlCoNi ternary system. The NiAl potential accurately reproduces a variety of physical properties of the B2-NiAl and L12--Ni3Al phases. The potential is expected to be especially suitable for simulations of hetero-phase interfaces and mechanical behavior of NiAl alloys. Apart from properties of the HCP Co, the new Co potential is accurate enough to reproduce several properties of the FCC Co which were not included in the potential fit. It shows good transferability property. The CoAl potential was fitted to the properties of B2-CoAl phase as in the NiAl fitting where as the NiCo potential was fitted to the ab initio formation energies of some imaginary phases and structures. Effect of chemical composition and uniaxial mechanical stresses was studied on the martensitic phase transformation in B2 type Ni-rich NiAl and AlCoNi alloys. The martensitic phase has a tetragonal crystal structure and can contain multiple twins arranged in domains and plates. The twinned martensites were always formed under the uniaxial compression where as the single variant martensites were the results of the uniaxial tension. The transformation was reversible and characterized by a significant temperature hysteresis. The magnitude of the hysteresis depends on the chemical composition and stress.

Digital item for digital human memory--television commerce application: family tree albuming system

NASA Astrophysics Data System (ADS)

Song, Jaeil; Lee, Hyejoo; Hong, JinWoo

2004-01-01

Technical advance in creating, storing digital media in daily life enables computers to capture human life and remember it as people do. A critical point with digitizing human life is how to recall bits of experience that are associated by semantic information. This paper proposes a technique for structuring dynamic digital object based on MPEG-21 Digital Item (DI) in order to recall human"s memory and providing interactive TV service on family tree albuming system as one of its applications. DIs are a dynamically reconfigurable, uniquely identified, described by a descriptor language, logical unit for structuring relationship among multiple media resources. Digital Item Processing (DIP) provides the means to interact with DIs to remind context to user, with active properties where objects have executable properties. Each user can adapt DIs" active properties to tailor the behavior of DIs to match his/her own specific needs. DIs" technologies in Intellectual Property Management and Protection (IPMP) can be used for privacy protection. In the interaction between the social space and technological space, the internal dynamics of family life fits well sharing family albuming service via family television. Family albuming service can act as virtual communities builders for family members. As memory is shared between family members, multiple annotations (including active properties on contextual information) will be made with snowballing value.

Validation of Spanish Language Evaluation Instruments for Body Dysmorphic Disorder and the Dysmorphic Concern Construct

PubMed Central

Senín-Calderón, Cristina; Valdés-Díaz, María; Benítez-Hernández, Ma M.; Núñez-Gaitán, Ma C.; Perona-Garcelán, Salvador; Martínez-Cervantes, Rafael; Rodríguez-Testal, Juan F.

2017-01-01

Dysmorphic concern (DC) refers to excessive preoccupation with a slight or imagined defect in physical appearance with social avoidance and behavior directed at controlling the defect in appearance. This study attempted to adapt the factor structure of two instruments that cover the DC construct, the Dysmorphic Concern Questionnaire (DCQ) and the Body Dysmorphic Disorder Examination Self-Report (BDDE-SR), to Spanish and establish their psychometric properties. A total of 920 subjects (62.7% women, Mage = 32.44 years) participated. Exploratory and Confirmatory Factor Analysis of both scales found adequate goodness of fit indices. A one-dimensional structure was found for the DCQ and two first-order factors (dissatisfaction/preoccupation with body image (BI) and BI avoidance behavior) were identified for the BDDE-SR. The psychometric test–retest reliability and validity properties (content, convergent, and discriminant) were satisfactory. It is suggested that the DC construct includes both cognitive and behavioral aspects and may represent a continuum of severity with Body Dysmorphic Disorder at the end. PMID:28713311

Validation of Spanish Language Evaluation Instruments for Body Dysmorphic Disorder and the Dysmorphic Concern Construct.

PubMed

Senín-Calderón, Cristina; Valdés-Díaz, María; Benítez-Hernández, Ma M; Núñez-Gaitán, Ma C; Perona-Garcelán, Salvador; Martínez-Cervantes, Rafael; Rodríguez-Testal, Juan F

2017-01-01

Dysmorphic concern (DC) refers to excessive preoccupation with a slight or imagined defect in physical appearance with social avoidance and behavior directed at controlling the defect in appearance. This study attempted to adapt the factor structure of two instruments that cover the DC construct, the Dysmorphic Concern Questionnaire (DCQ) and the Body Dysmorphic Disorder Examination Self-Report (BDDE-SR), to Spanish and establish their psychometric properties. A total of 920 subjects (62.7% women, M age = 32.44 years) participated. Exploratory and Confirmatory Factor Analysis of both scales found adequate goodness of fit indices. A one-dimensional structure was found for the DCQ and two first-order factors (dissatisfaction/preoccupation with body image (BI) and BI avoidance behavior) were identified for the BDDE-SR. The psychometric test-retest reliability and validity properties (content, convergent, and discriminant) were satisfactory. It is suggested that the DC construct includes both cognitive and behavioral aspects and may represent a continuum of severity with Body Dysmorphic Disorder at the end.

3,7-Dideazaneplanocin: Synthesis and antiviral analysis.

PubMed

Yin, Xue-Qiang; Schneller, Stewart W

2017-12-01

Objective To synthesize 3,7-dideazaneplanocin and evaluate its antiviral potential. Methods The target 3,7-dideazaneplanocin has been prepared in five steps from a readily available cyclopentenol. A thorough in vitro antiviral analysis was conducted versus both DNA and RNA viruses. Results A rational synthesis of 3,7-dideazaneplanocin was conceived and successfully pursued in such a way that it can be adapted to various analogs of 3,7-dideazaneplanocin. Using standard antiviral assays, no activity for 3,7-dideazaneplanocn was found. Conclusion Two structural features are necessary for adenine-based carbocyclic nucleosides (like neplanocin) for potential antiviral properties: (i) inhibition of S-adenosylhomocysteine hydrolase and/or (ii) C-5' activation via the mono-nucleotide. These two requisite adenine structural features to fit these criteria are not present in in the target 3,7-dideazaneplanocin: (i) an N-7 is necessary for inhibition of the hydrolase and the N-3 is claimed to be essential for phosphorylation at C-5'. Thus, it is not surprising that 3,7-dideazaneplaoncin lacked antiviral properties.

Factor structure and psychometric properties of the Fertility Problem Inventory–Short Form

PubMed Central

Zurlo, Maria Clelia; Cattaneo Della Volta, Maria Franscesca; Vallone, Federica

2017-01-01

The study analyses factor structure and psychometric properties of the Italian version of the Fertility Problem Inventory–Short Form. A sample of 206 infertile couples completed the Italian version of Fertility Problem Inventory (46 items) with demographics, State Anxiety Scale of State-Trait Anxiety Inventory (Form Y), Edinburgh Depression Scale and Dyadic Adjustment Scale, used to assess convergent and discriminant validity. Confirmatory factor analysis was unsatisfactory (comparative fit index = 0.87; Tucker-Lewis Index = 0.83; root mean square error of approximation = 0.17), and Cronbach’s α (0.95) revealed a redundancy of items. Exploratory factor analysis was carried out deleting cross-loading items, and Mokken scale analysis was applied to verify the items homogeneity within the reduced subscales of the questionnaire. The Fertility Problem Inventory–Short Form consists of 27 items, tapping four meaningful and reliable factors. Convergent and discriminant validity were confirmed. Findings indicated that the Fertility Problem Inventory–Short Form is a valid and reliable measure to assess infertility-related stress dimensions. PMID:29379625

Confirmatory factor analysis and psychometric properties of the Spanish version of the Multidimensional Body-Self Relations Questionnaire-Appearance Scales.

PubMed

Roncero, María; Perpiñá, Conxa; Marco, Jose H; Sánchez-Reales, Sergio

2015-06-01

The Multidimensional Body-Self Relations Questionnaire (MBSRQ) is the most comprehensive instrument to assess body image. The MBSRQ-Appearance Scales (MBSRQ-AS) is a reduced version that has been validated in other languages. The main aim of the present study was to confirm the factor structure of the Spanish version of the MBSRQ-AS and analyze its psychometric properties in 1041 nonclinical individuals. Confirmatory factor analysis showed excellent goodness of fit indices for the five-factor structure (Appearance Evaluation, Appearance Orientation, Body Areas Satisfaction, Overweight Preoccupation, and Self-Classified Weight). Factors possessed adequate scale score reliability indices. Some of the factors showed significant associations with the Eating Attitudes Test. Significant differences were found between boys/men and girls/women, and among age groups. The Spanish version of the MBSRQ-AS is a valid instrument for use in nonclinical population settings in people from 15 to 46 years old. Copyright © 2015 Elsevier Ltd. All rights reserved.

Bem Sex Role Inventory Validation in the International Mobility in Aging Study.

PubMed

Ahmed, Tamer; Vafaei, Afshin; Belanger, Emmanuelle; Phillips, Susan P; Zunzunegui, Maria-Victoria

2016-09-01

This study investigated the measurement structure of the Bem Sex Role Inventory (BSRI) with different factor analysis methods. Most previous studies on validity applied exploratory factor analysis (EFA) to examine the BSRI. We aimed to assess the psychometric properties and construct validity of the 12-item short-form BSRI in a sample administered to 1,995 older adults from wave 1 of the International Mobility in Aging Study (IMIAS). We used Cronbach's alpha to assess internal consistency reliability and confirmatory factor analysis (CFA) to assess psychometric properties. EFA revealed a three-factor model, further confirmed by CFA and compared with the original two-factor structure model. Results revealed that a two-factor solution (instrumentality-expressiveness) has satisfactory construct validity and superior fit to data compared to the three-factor solution. The two-factor solution confirms expected gender differences in older adults. The 12-item BSRI provides a brief, psychometrically sound, and reliable instrument in international samples of older adults.

Validation of Bengali perceived stress scale among LGBT population.

PubMed

Mozumder, Muhammad Kamruzzaman

2017-08-29

Lesbian, gay, bisexual and transgender (LGBT) population encounter more stressful life circumstances compared to general population. Perceived Stress Scale (PSS) can be a useful tool for measuring their stress. However, psychometric properties of PSS have never been tested on LGBT population. This cross sectional study employed a two-stage sampling strategy to collect data from 296 LGBT participants from six divisional districts of Bangladesh. Exploratory (EFA) and confirmatory factor analysis (CFA) were carried out on PSS 10 along with analysis of reliability and validity. EFA revealed a two-factor structure of PSS for LGBT population explaining 43.55% - 51.45% of total variance. This measurement model was supported by multiple fit indices during CFA. Acceptable Cronbach's alpha indicated internal consistency reliability and high correlations with Self Reporting Questionnaire 20 demonstrated construct validity of PSS 10 for LGBT population. This study provided evidence of satisfactory psychometric properties of Bengali PSS 10 in terms of factor structure, internal consistency and validity among LGBT population.

Hydration water and bulk water in proteins have distinct properties in radial distributions calculated from 105 atomic resolution crystal structures.

PubMed

Chen, Xianfeng; Weber, Irene; Harrison, Robert W

2008-09-25

Water plays a critical role in the structure and function of proteins, although the experimental properties of water around protein structures are not well understood. The water can be classified by the separation from the protein surface into bulk water and hydration water. Hydration water interacts closely with the protein and contributes to protein folding, stability, and dynamics, as well as interacting with the bulk water. Water potential functions are often parametrized to fit bulk water properties because of the limited experimental data for hydration water. Therefore, the structural and energetic properties of the hydration water were assessed for 105 atomic resolution (

Microstructure and mechanical properties of porous titanium structures fabricated by electron beam melting for cranial implants.

PubMed

Moiduddin, Khaja

2018-02-01

The traditional methods of metallic bone implants are often dense and suffer from adverse reactions, biomechanical mismatch and lack of adequate space for new bone tissue to grow into the implant. The objective of this study is to evaluate the customized porous cranial implant with mechanical properties closer to that of bone and to improve the aesthetic outcome in cranial surgery with precision fitting for a better quality of life. Two custom cranial implants (bulk and porous) are digitally designed based on the Digital Imaging and Communications in Medicine files and fabricated using additive manufacturing. Initially, the defective skull model and the implant were fabricated using fused deposition modeling for the purpose of dimensional validation. Subsequently, the implant was fabricated using titanium alloy (Ti6Al4V extra low interstitial) by electron beam melting technology. The electron beam melting-produced body diagonal node structure incorporated in cranial implant was evaluated based on its mechanical strength and structural characterization. The results show that the electron beam melting-produced porous cranial implants provide the necessary framework for the bone cells to grow into the pores and mimic the architecture and mechanical properties closer to the region of implantation. Scanning electron microscope and micro-computed tomography scanning confirm that the produced porous implants have a highly regular pattern of porous structure with a fully interconnected network channel without any internal defect and voids. The physical properties of the titanium porous structure, containing the compressive strength of 61.5 MPa and modulus of elasticity being 1.20 GPa, represent a promising means of reducing stiffness and stress-shielding effect on the surrounding bone. This study reveals that the use of porous structure in cranial reconstruction satisfies the need of lighter implants with an adequate mechanical strength and structural characteristics, thus restoring better functionality and aesthetic outcomes for the patients.

Impact of geometrical properties on permeability and fluid phase distribution in porous media

NASA Astrophysics Data System (ADS)

Lehmann, P.; Berchtold, M.; Ahrenholz, B.; Tölke, J.; Kaestner, A.; Krafczyk, M.; Flühler, H.; Künsch, H. R.

2008-09-01

To predict fluid phase distribution in porous media, the effect of geometric properties on flow processes must be understood. In this study, we analyze the effect of volume, surface, curvature and connectivity (the four Minkowski functionals) on the hydraulic conductivity and the water retention curve. For that purpose, we generated 12 artificial structures with 800 3 voxels (the units of a 3D image) and compared them with a scanned sand sample of the same size. The structures were generated with a Boolean model based on a random distribution of overlapping ellipsoids whose size and shape were chosen to fulfill the criteria of the measured functionals. The pore structure of sand material was mapped with X-rays from synchrotrons. To analyze the effect of geometry on water flow and fluid distribution we carried out three types of analysis: Firstly, we computed geometrical properties like chord length, distance from the solids, pore size distribution and the Minkowski functionals as a function of pore size. Secondly, the fluid phase distribution as a function of the applied pressure was calculated with a morphological pore network model. Thirdly, the permeability was determined using a state-of-the-art lattice-Boltzmann method. For the simulated structure with the true Minkowski functionals the pores were larger and the computed air-entry value of the artificial medium was reduced to 85% of the value obtained from the scanned sample. The computed permeability for the geometry with the four fitted Minkowski functionals was equal to the permeability of the scanned image. The permeability was much more sensitive to the volume and surface than to curvature and connectivity of the medium. We conclude that the Minkowski functionals are not sufficient to characterize the geometrical properties of a porous structure that are relevant for the distribution of two fluid phases. Depending on the procedure to generate artificial structures with predefined Minkowski functionals, structures differing in pore size distribution can be obtained.

Analysis of simplified heat transfer models for thermal property determination of nano-film by TDTR method

NASA Astrophysics Data System (ADS)

Wang, Xinwei; Chen, Zhe; Sun, Fangyuan; Zhang, Hang; Jiang, Yuyan; Tang, Dawei

2018-03-01

Heat transfer in nanostructures is of critical importance for a wide range of applications such as functional materials and thermal management of electronics. Time-domain thermoreflectance (TDTR) has been proved to be a reliable measurement technique for the thermal property determinations of nanoscale structures. However, it is difficult to determine more than three thermal properties at the same time. Heat transfer model simplifications can reduce the fitting variables and provide an alternative way for thermal property determination. In this paper, two simplified models are investigated and analyzed by the transform matrix method and simulations. TDTR measurements are performed on Al-SiO2-Si samples with different SiO2 thickness. Both theoretical and experimental results show that the simplified tri-layer model (STM) is reliable and suitable for thin film samples with a wide range of thickness. Furthermore, the STM can also extract the intrinsic thermal conductivity and interfacial thermal resistance from serial samples with different thickness.

[Factor structure validity of the social capital scale used at baseline in the ELSA-Brasil study].

PubMed

Souto, Ester Paiva; Vasconcelos, Ana Glória Godoi; Chor, Dora; Reichenheim, Michael E; Griep, Rosane Härter

2016-07-21

This study aims to analyze the factor structure of the Brazilian version of the Resource Generator (RG) scale, using baseline data from the Brazilian Longitudinal Health Study in Adults (ELSA-Brasil). Cross-validation was performed in three random subsamples. Exploratory factor analysis using exploratory structural equation models was conducted in the first two subsamples to diagnose the factor structure, and confirmatory factor analysis was used in the third to corroborate the model defined by the exploratory analyses. Based on the 31 initial items, the model with the best fit included 25 items distributed across three dimensions. They all presented satisfactory convergent validity (values greater than 0.50 for the extracted variance) and precision (values greater than 0.70 for compound reliability). All factor correlations were below 0.85, indicating full discriminative factor validity. The RG scale presents acceptable psychometric properties and can be used in populations with similar characteristics.

The Italian Version of the Inventory of Interpersonal Problems (IIP-32): Psychometric Properties and Factor Structure in Clinical and Non-clinical Groups.

PubMed

Lo Coco, Gianluca; Mannino, Giuseppe; Salerno, Laura; Oieni, Veronica; Di Fratello, Carla; Profita, Gabriele; Gullo, Salvatore

2018-01-01

All versions of the Inventory of Interpersonal Problems (IIP) are broadly used to measure people's interpersonal functioning. The aims of the current study are: (a) to examine the psychometric properties and factor structure of the Italian version of the Inventory of Interpersonal Problems-short version (IIP-32); and (b) to evaluate its associations with core symptoms of different eating disorders. One thousand two hundred and twenty three participants ( n = 623 non-clinical and n = 600 clinical participants with eating disorders and obesity) filled out the Inventory of Interpersonal Problems-short version (IIP-32) along with measures of self-esteem (Rosenberg Self-Esteem Scale, RSES), psychological functioning (Outcome Questionnaire, OQ-45), and eating disorders (Eating Disorder Inventory, EDI-3). The present study examined the eight-factor structure of the IIP-32 with Confirmatory Factor Analysis (CFA) and Exploratory Structural Equation Modeling (ESEM). ESEM was also used to test the measurement invariance of the IIP-32 across clinical and non-clinical groups. It was found that CFA had unsatisfactory model fit, whereas the corresponding ESEM solution provided a better fit to the observed data. However, six target factor loadings tend to be modest, and ten items showed cross-loadings higher than 0.30. The configural and metric invariance as well as the scalar and partial strict invariance of the IIP-32 were supported across clinical and non-clinical groups. The internal consistency of the IIP-32 was acceptable and the construct validity was confirmed by significant correlations between IIP-32, RSES, and OQ-45. Furthermore, overall interpersonal difficulties were consistently associated with core eating disorder symptoms, whereas interpersonal styles that reflect the inability to form close relationships, social awkwardness, the inability to be assertive, and a tendency to self-sacrificing were positively associated with general psychological maladjustment. Although further validation of the Italian version of the IIP-32 is needed to support these findings, the results on its cross-cultural validity are promising.

Item-level and subscale-level factoring of Biggs' Learning Process Questionnaire (LPQ) in a mainland Chinese sample.

PubMed

Sachs, J; Gao, L

2000-09-01

The learning process questionnaire (LPQ) has been the source of intensive cross-cultural study. However, an item-level factor analysis of all the LPQ items simultaneously has never been reported. Rather, items within each subscale have been factor analysed to establish subscale unidimensionality and justify the use of composite subscale scores. It was of major interest to see if the six logically constructed items groups of the LPQ would be supported by empirical evidence. Additionally, it was of interest to compare the consistency of the reliability and correlational structure of the LPQ subscales in our study with those of previous cross-cultural studies. Confirmatory factor analysis was used to fit the six-factor item level model and to fit five representative subscale level factor models. A total of 1070 students between the ages of 15 to 18 years was drawn from a representative selection of 29 classes from within 15 secondary schools in Guangzhou, China. Males and females were almost equally represented. The six-factor item level model of the LPQ seemed to fit reasonably well, thus supporting the six dimensional structure of the LPQ and justifying the use of composite subscale scores for each LPQ dimension. However, the reliability of many of these subscales was low. Furthermore, only two subscale-level factor models showed marginally acceptable fit. Substantive considerations supported an oblique three-factor model. Because the LPQ subscales often show low internal consistency reliability, experimental and correlational studies that have used these subscales as dependent measures have been disappointing. It is suggested that some LPQ items should be revised and other items added to improve the inventory's overall psychometric properties.

The good, the bad and the dubious: VHELIBS, a validation helper for ligands and binding sites

PubMed Central

2013-01-01

Background Many Protein Data Bank (PDB) users assume that the deposited structural models are of high quality but forget that these models are derived from the interpretation of experimental data. The accuracy of atom coordinates is not homogeneous between models or throughout the same model. To avoid basing a research project on a flawed model, we present a tool for assessing the quality of ligands and binding sites in crystallographic models from the PDB. Results The Validation HElper for LIgands and Binding Sites (VHELIBS) is software that aims to ease the validation of binding site and ligand coordinates for non-crystallographers (i.e., users with little or no crystallography knowledge). Using a convenient graphical user interface, it allows one to check how ligand and binding site coordinates fit to the electron density map. VHELIBS can use models from either the PDB or the PDB_REDO databank of re-refined and re-built crystallographic models. The user can specify threshold values for a series of properties related to the fit of coordinates to electron density (Real Space R, Real Space Correlation Coefficient and average occupancy are used by default). VHELIBS will automatically classify residues and ligands as Good, Dubious or Bad based on the specified limits. The user is also able to visually check the quality of the fit of residues and ligands to the electron density map and reclassify them if needed. Conclusions VHELIBS allows inexperienced users to examine the binding site and the ligand coordinates in relation to the experimental data. This is an important step to evaluate models for their fitness for drug discovery purposes such as structure-based pharmacophore development and protein-ligand docking experiments. PMID:23895374

Full-scale tank car rollover tests - survivability of top fittings and top fittings protective structures : final report.

DOT National Transportation Integrated Search

2016-05-01

Full-scale rollover crash tests were performed on three non-pressure tank carbodies to validate previous analytical work and : determine the effectiveness of two different types of protective structures in protecting the top fittings. The tests were ...

Validation of the Dutch version of the Swallowing Quality-of-Life Questionnaire (DSWAL-QoL) and the adjusted DSWAL-QoL (aDSWAL-QoL) using item analysis with the Rasch model: a pilot study.

PubMed

Simpelaere, Ingeborg S; Van Nuffelen, Gwen; De Bodt, Marc; Vanderwegen, Jan; Hansen, Tina

2017-04-07

The Swallowing Quality-of-Life Questionnaire (SWAL-QoL) is considered the gold standard for assessing health-related QoL in oropharyngeal dysphagia. The Dutch translation (DSWAL-QoL) and its adjusted version (aDSWAL-QoL) have been validated using classical test theory (CTT). However, these scales have not been tested against the Rasch measurement model, which is required to establish the structural validity and objectivity of the total scale and subscale scores. Thus, the purpose of this study was to examine the psychometric properties of these scales using item analysis according to the Rasch model. Item analysis with the Rasch model was performed using RUMM2030 software with previously collected data from a validation study of 108 patients. The assessment included evaluations of overall model fit, reliability, unidimensionality, threshold ordering, individual item and person fits, differential item functioning (DIF), local item dependency (LID) and targeting. The analysis could not establish the psychometric properties of either of the scales or their subscales because they did not fit the Rasch model, and multidimensionality, disordered thresholds, DIF, and/or LID were found. The reliability and power of fit were high for the total scales (PSI = 0.93) but low for most of the subscales (PSI < 0.70). The targeting of persons and items was suboptimal. The main source of misfit was disordered thresholds for both the total scales and subscales. Based on the results of the analysis, adjustments to improve the scales were implemented as follows: disordered thresholds were rescaled, misfit items were removed and items were split for DIF. However, the multidimensionality and LID could not be resolved. The reliability and power of fit remained low for most of the subscales. This study represents the first analyses of the DSWAL-QoL and aDSWAL-QoL with the Rasch model. Relying on the DSWAL-QoL and aDSWAL-QoL total and subscale scores to make conclusions regarding dysphagia-related HRQoL should be treated with caution before the structural validity and objectivity of both scales have been established. A larger and well-targeted sample is recommended to derive definitive conclusions about the items and scales. Solutions for the psychometric weaknesses suggested by the model and practical implications are discussed.

Quantitative structure-property relationship modeling of beta-cyclodextrin complexation free energies.

PubMed

Katritzky, Alan R; Fara, Dan C; Yang, Hongfang; Karelson, Mati; Suzuki, Takahiro; Solov'ev, Vitaly P; Varnek, Alexandre

2004-01-01

CODESSA-PRO was used to model binding energies for 1:1 complexation systems between 218 organic guest molecules and beta-cyclodextrin, using a seven-parameter equation with R2 = 0.796 and Rcv2 = 0.779. Fragment-based TRAIL calculations gave a better fit with R2 = 0.943 and Rcv2 = 0.848 for 195 data points in the database. The advantages and disadvantages of each approach are discussed, and it is concluded that a combination of the two approaches has much promise from a practical viewpoint.

Factor Structure and Psychometric Properties of English and Spanish Versions of the Edinburgh Postnatal Depression Scale Among Hispanic Women in a Primary Care Setting

PubMed Central

Hartley, Chelsey M.; Barroso, Nicole; Rey, Yasmin; Pettit, Jeremy W.; Bagner, Daniel M.

2015-01-01

Background Although a number of studies have examined the factor structure of the Edinburgh Postnatal Depression Scale (EPDS) in predominately White or African American samples, no published research has reported on the factor structure among Hispanic women who reside in the United States. Objective The current study examined the factor structure of the EPDS among Hispanic mothers in the United States. Method Among 220 Hispanic women, drawn from a pediatric primary care setting, with an infant aged 0 to 10 months, 6 structural models guided by the empirical literature were evaluated using confirmatory factor analysis. Results Results supported a 2-factor model of depression and anxiety as the best fitting model. Multigroup models supported the factorial invariance across women who completed the EDPS in English and Spanish. Conclusion These findings provide initial support for the 2-factor structure of the EPDS among Hispanic women in the United States. PMID:24807217

Factor structure and psychometric properties of english and spanish versions of the edinburgh postnatal depression scale among Hispanic women in a primary care setting.

PubMed

Hartley, Chelsey M; Barroso, Nicole; Rey, Yasmin; Pettit, Jeremy W; Bagner, Daniel M

2014-12-01

Although a number of studies have examined the factor structure of the Edinburgh Postnatal Depression Scale (EPDS) in predominately White or African American samples, no published research has reported on the factor structure among Hispanic women who reside in the United States. The current study examined the factor structure of the EPDS among Hispanic mothers in the United States. Among 220 Hispanic women, drawn from a pediatric primary care setting, with an infant aged 0 to 10 months, 6 structural models guided by the empirical literature were evaluated using confirmatory factor analysis. Results supported a 2-factor model of depression and anxiety as the best fitting model. Multigroup models supported the factorial invariance across women who completed the EDPS in English and Spanish. These findings provide initial support for the 2-factor structure of the EPDS among Hispanic women in the United States. © 2014 Wiley Periodicals, Inc.

Properties of Clay for Ceramics with Rock Waste for Production Structural Block by Pressing and Firing

NASA Astrophysics Data System (ADS)

Cerqueira, N. A.; Choe, D.; Alexandre, J.; Azevedo, A. R. G.; Xavier, C. G.; Souza, V. B.

Building work requires optimization of materials and labor, so that the execution of its subsystems contribute to the quality, reduce costs, decrease waste in buildings, productivity, practicality and especially agility. Thus, the fitting blocks can contribute in this direction. This work therefore consists of physical characterization (determination of fitness levels, grain size and bulk density), chemical (EDX) and thermal (DTA and TGA) sample clay Campos dos Goytacazes-RJ and waste rock ornamental Cachoeiro de Itapemirim-ES, to verify potential for producing red ceramic blocks, pressed and burned, male and female type. The output of block will be with different pe rcentages of incorporation of residues of ornamental rocks (0%, 5% and 10%). With the results obtained, it was found that the raw materials under consideration has the potential for application in the production of ceramic articles.

Molecular Dynamic Simulations of Interaction of an AFM Probe with the Surface of an SCN Sample

NASA Technical Reports Server (NTRS)

Bune, Adris; Kaukler, William; Rose, M. Franklin (Technical Monitor)

2001-01-01

Molecular dynamic (MD) simulations is conducted in order to estimate forces of probe-substrate interaction in the Atomic Force Microscope (AFM). First a review of available molecular dynamic techniques is given. Implementation of MD simulation is based on an object-oriented code developed at the University of Delft. Modeling of the sample material - succinonitrile (SCN) - is based on the Lennard-Jones potentials. For the polystyrene probe an atomic interaction potential is used. Due to object-oriented structure of the code modification of an atomic interaction potential is straight forward. Calculation of melting temperature is used for validation of the code and of the interaction potentials. Various fitting parameters of the probe-substrate interaction potentials are considered, as potentials fitted to certain properties and temperature ranges may not be reliable for the others. This research provides theoretical foundation for an interpretation of actual measurements of an interaction forces using AFM.

On the validity of popular masculinity rating scales with gay men.

PubMed

Alt, Marcus; Lewis, Adam M; Liu, William Ming; Vilain, Eric; Sánchez, Francisco J

2014-11-01

During the past decade, greater quantitative attention has been given to how gay men's lives are affected by traditional notions of masculinity. Consequently, it is important that masculinity-related measures that are often used in research are valid for use with gay men. This study examined the factor structures, loadings, and psychometric properties of three commonly used masculinity-related measures: the Gender Role Conflict Scale, the Conformity to Masculine Norms Inventory, and the Reference Group Identity Dependence Scale. Data were collected via an online survey of 920 self-identified gay men (M(age) = 32.48 years, SD = 11.73). Confirmatory factor analyses indicated that while the goodness of fit statistics did not always indicate the model fit, there were similar endorsements of items across the three masculinity scales and subscale factor loadings consistent with published studies using mostly heterosexual male samples. Implications for future masculinity scale research on gay men are discussed.

The Norwegian version of the QOLIBRI - a study of metric properties based on a 12 month follow-up of persons with traumatic brain injury.

PubMed

Soberg, Helene Lundgaard; Roe, Cecilie; Brunborg, Cathrine; von Steinbüchel, Nicole; Andelic, Nada

2017-01-19

Consequences after Traumatic brain injury (TBI) affect the injured person's self-image and quality of life. The purpose was to assess the health related quality of life (HRQoL) at 12 months after a TBI in patients admitted to regional trauma centres, and to evaluate the metric properties of the Norwegian version of the Quality of Life After Brain Injury (QOLIBRI) questionnaire. Two hundred four patients with TBI of all severities were included. HRQoL at 12 months post-injury was measured by the QOLIBRI. It has a total scale and 6 subscales (satisfied with Cognition, Self, Daily Life and Autonomy and Social Relationships, and bothered by Emotions and Physical Problems). Demographic and injury related data were registered. Disability was registered by Glasgow Outcome Scale Extended (GOSE) and Rivermead Post-Concussion Questionnaire, and mental health by Hospital Anxiety and Depression Scale. Descriptive statistics, internal consistency by Cronbach's alpha and Corrected Item-Total Correlations were calculated. Rasch analysis, Principal Component Analysis (PCA) and Structural Equation Modelling (SEM) were applied. Mean age was 37.6 (SD 15.4) years; 72% were men, and 41% had higher education. Over 60% were severely injured. Mean Glasgow Coma Scale score was 9.3 (SD 4.5). According to the GOSE 5.9% had severe disability, 45.5% had moderate disability, and 48.5% had good recovery at 12 months post-injury. The QOLIBRI scales had a high internal consistency (α = 0.75-0.96), and only Physical Problems had an α < 0.85. In the Rasch analysis all subscales and their items fit the Rasch model, except for the depression item in the Emotion subscale. PCA and SEM analyses supported a six-factor structure in a second-order latent model. The QOLIBRI supports an underlying unidimensional HRQoL model. The SEM model fit statistics of the second-order model indicated a moderate fit to the observed data (CFI = 0.86, TLI = 0.85, RMSEA = 0.076, SRMR = 0.061, χ 2  = 1315.76, df = 623, p-value < 0.001). The Norwegian QOLIBRI has favourable psychometric properties, but there were some weaknesses related to its measurement properties of the total score when tested on a TBI population where many had severe TBI, and many had good recovery.

The properties of thin-section, four-point-contact ball bearings in space

NASA Technical Reports Server (NTRS)

Rowntree, R. A.

1985-01-01

Thin section, four-point-contact ball bearings are increasinly employed in spacecraft mechanisms because of the potential advantages they offer. However, litte was previously known of their torque, thermal conductance and stiffness properties at conditions anticipated for their use in space. An investigation of these properties are described. It was found that frictional (Coulomb) torque, thermal conductance and stiffness all show marked dependence on the bearing preload, the housing design, the bearing external fit (i.e., free fit or interference) and on the thermal gradient across the races. Optimum bearing performance is achieved only if these properties are well understood. The necessary data to understand these properties are provided.

Characterization of biomechanical properties of cells through dielectrophoresis-based cell stretching and actin cytoskeleton modeling.

PubMed

Bai, Guohua; Li, Ying; Chu, Henry K; Wang, Kaiqun; Tan, Qiulin; Xiong, Jijun; Sun, Dong

2017-04-04

Cytoskeleton is a highly dynamic network that helps to maintain the rigidity of a cell, and the mechanical properties of a cell are closely related to many cellular functions. This paper presents a new method to probe and characterize cell mechanical properties through dielectrophoresis (DEP)-based cell stretching manipulation and actin cytoskeleton modeling. Leukemia NB4 cells were used as cell line, and changes in their biological properties were examined after chemotherapy treatment with doxorubicin (DOX). DEP-integrated microfluidic chip was utilized as a low-cost and efficient tool to study the deformability of cells. DEP forces used in cell stretching were first evaluated through computer simulation, and the results were compared with modeling equations and with the results of optical stretching (OT) experiments. Structural parameters were then extracted by fitting the experimental data into the actin cytoskeleton model, and the underlying mechanical properties of the cells were subsequently characterized. The DEP forces generated under different voltage inputs were calculated and the results from different approaches demonstrate good approximations to the force estimation. Both DEP and OT stretching experiments confirmed that DOX-treated NB4 cells were stiffer than the untreated cells. The structural parameters extracted from the model and the confocal images indicated significant change in actin network after DOX treatment. The proposed DEP method combined with actin cytoskeleton modeling is a simple engineering tool to characterize the mechanical properties of cells.

Industrial application of ultrasound based in-line rheometry: From stationary to pulsating pipe flow of chocolate suspension in precrystallization process

NASA Astrophysics Data System (ADS)

Ouriev, Boris; Windhab, Erich; Braun, Peter; Birkhofer, Beat

2004-10-01

In-line visualization and on-line characterization of nontransparent fluids becomes an important subject for process development in food and nonfood industries. In our work, a noninvasive Doppler ultrasound-based technique is introduced. Such a technique is applied for investigation of nonstationary flow in the chocolate precrystallization process. Unstable flow conditions were induced by abrupt flow interruption and were followed up by strong flow pulsations in the piping system. While relying on available process information, such as absolute pressures and temperatures, no analyses of flow conditions or characterization of suspension properties could possibly be done. It is obvious that chocolate flow properties are sensitive to flow boundary conditions. Therefore, it becomes essential to perform reliable structure state monitoring and particularly in application to nonstationary flow processes. Such flow instabilities in chocolate processing can often lead to failed product quality with interruption of the mainstream production. As will be discussed, a combination of flow velocity profiles, on-line fit into flow profiles, and pressure difference measurement are sufficient for reliable analyses of fluid properties and flow boundary conditions as well as monitoring of the flow state. Analyses of the flow state and flow properties of chocolate suspension are based on on-line measurement of one-dimensional velocity profiles across the flow channel and their on-line characterization with the power-law model. Conclusions about flow boundary conditions were drawn from a calculated velocity standard mean deviation, the parameters of power-law fit into velocity profiles, and volumetric flow rate information.

EARLY-TYPE GALAXIES WITH TIDAL DEBRIS AND THEIR SCALING RELATIONS IN THE SPITZER SURVEY OF STELLAR STRUCTURE IN GALAXIES (S{sup 4}G)

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

Kim, Taehyun; Sheth, Kartik; Munoz-Mateos, Juan-Carlos

2012-07-01

Tidal debris around galaxies can yield important clues on their evolution. We have identified tidal debris in 11 early-type galaxies (T {<=} 0) from a sample of 65 early types drawn from the Spitzer Survey of Stellar Structure in Galaxies (S{sup 4}G). The tidal debris includes features such as shells, ripples, and tidal tails. A variety of techniques, including two-dimensional decomposition of galactic structures, were used to quantify the residual tidal features. The tidal debris contributes {approx}3%-10% to the total 3.6 {mu}m luminosity of the host galaxy. Structural parameters of the galaxies were estimated using two-dimensional profile fitting. We investigatemore » the locations of galaxies with tidal debris in the fundamental plane and Kormendy relation. We find that galaxies with tidal debris lie within the scatter of early-type galaxies without tidal features. Assuming that the tidal debris is indicative of recent gravitational interaction or merger, this suggests that these galaxies have either undergone minor merging events so that the overall structural properties of the galaxies are not significantly altered, or they have undergone a major merging events but already have experienced sufficient relaxation and phase mixing so that their structural properties become similar to those of the non-interacting early-type galaxies.« less

Synthesis, magnetic properties and electronic structure of the S  =  ½ uniform spin chain system InCuPO5

NASA Astrophysics Data System (ADS)

Koteswararao, B.; Hazra, Binoy K.; Rout, Dibyata; Srinivasarao, P. V.; Srinath, S.; Panda, S. K.

2017-07-01

We have studied the structural and magnetic properties and electronic structure of the compound InCuPO5 synthesized by a solid state reaction method. The structure of InCuPO5 comprises S  =  ½ uniform spin chains formed by corner-shared CuO4 units. Magnetic susceptibility (χ(T)) data show a broad maximum at about 65 K, a characteristic feature of one-dimensional (1D) magnetism. The χ(T) data are fitted to the coupled S  =  ½ Heisenberg antiferromagnetic (HAFM) uniform chain model that gives the intra-chain coupling (J/k B) between nearest-neighbor Cu2+ ions as  -100 K and the ratio of inter-chain to intra-chain coupling (J‧/J) as about 0.07. The exchange couplings estimated from the magnetic data analysis are in good agreement with the values computed from the electronic structure calculations based on the density functional theory  +  Hubbard U (DFT  +  U) approach. The combination of theoretical and experimental analysis confirms that InCuPO5 is a candidate material for weakly coupled S  = ½ uniform chains. A detailed theoretical analysis of the electronic structure further reveals that the system is insulating with a gap of 2.4 eV and a local moment of 0.70 µ B/Cu.

Long-term statistics of extreme tsunami height at Crescent City

NASA Astrophysics Data System (ADS)

Dong, Sheng; Zhai, Jinjin; Tao, Shanshan

2017-06-01

Historically, Crescent City is one of the most vulnerable communities impacted by tsunamis along the west coast of the United States, largely attributed to its offshore geography. Trans-ocean tsunamis usually produce large wave runup at Crescent Harbor resulting in catastrophic damages, property loss and human death. How to determine the return values of tsunami height using relatively short-term observation data is of great significance to assess the tsunami hazards and improve engineering design along the coast of Crescent City. In the present study, the extreme tsunami heights observed along the coast of Crescent City from 1938 to 2015 are fitted using six different probabilistic distributions, namely, the Gumbel distribution, the Weibull distribution, the maximum entropy distribution, the lognormal distribution, the generalized extreme value distribution and the generalized Pareto distribution. The maximum likelihood method is applied to estimate the parameters of all above distributions. Both Kolmogorov-Smirnov test and root mean square error method are utilized for goodness-of-fit test and the better fitting distribution is selected. Assuming that the occurrence frequency of tsunami in each year follows the Poisson distribution, the Poisson compound extreme value distribution can be used to fit the annual maximum tsunami amplitude, and then the point and interval estimations of return tsunami heights are calculated for structural design. The results show that the Poisson compound extreme value distribution fits tsunami heights very well and is suitable to determine the return tsunami heights for coastal disaster prevention.

Concept and evaluation of food craving: unidimensional scales based on the Trait and the State Food Craving Questionnaire.

PubMed

Maranhão, Mara Fernandes; Estella, Nara Mendes; Cogo-Moreira, Hugo; Schmidt, Ulrike; Campbell, Iain C; Claudino, Angélica Medeiros

2018-01-01

"Craving" is a motivational state that promotes an intense desire related to consummatory behaviors. Despite growing interest in the concept of food craving, there is a lack of available instruments to assess it in Brazilian Portuguese. The objectives were to translate and adapt the Trait and the State Food Craving Questionnaire (FCQ-T and FCQ-S) to Brazilian Portuguese and to evaluate the psychometric properties of these versions.The FCQ-T and FCQ-S were translated and adapted to Brazilian Portuguese and administered to students at the Federal University of São Paulo. Both questionnaires in their original models were examined considering different estimators (frequentist and bayesian). The goodness of fit underlying the items from both scales was assessed through the following fit indices: χ2, WRMR residual, comparative fit index, Tucker-Lewis index and RMSEA. Data from 314 participants were included in the analyses. Poor fit indices were obtained for both of the original questionnaires regardless of the estimator used and original structural model. Thus, three eating disorder experts reviewed the content of the instruments and selected the items which were considered to assess the core aspects of the craving construct. The new and reduced models (questionnaires) generated good fit indices. Our abbreviated versions of FCQ-S and FCQ-T considerably diverge from the conceptual framework of the original questionnaires. Based on the results of this study, we propose a possible alternative, i.e., to assess craving for food as a unidimensional construct.

Coarse-grained simulations of cis- and trans-polybutadiene: A bottom-up approach

NASA Astrophysics Data System (ADS)

Lemarchand, Claire A.; Couty, Marc; Rousseau, Bernard

2017-02-01

We apply the dissipative particle dynamics strategy proposed by Hijón et al. [Faraday Discuss. 144, 301-322 (2010)] and based on an exact derivation of the generalized Langevin equation to cis- and trans-1,4-polybutadiene. We prove that it is able to reproduce not only the structural but also the dynamical properties of these polymers without any fitting parameter. A systematic study of the effect of the level of coarse-graining is done on cis-1,4-polybutadiene. We show that as the level of coarse-graining increases, the dynamical properties are better and better reproduced while the structural properties deviate more and more from those calculated in molecular dynamics (MD) simulations. We suggest two reasons for this behavior: the Markovian approximation is better satisfied as the level of coarse-graining increases, while the pair-wise approximation neglects important contributions due to the relative orientation of the beads at large levels of coarse-graining. Finally, we highlight a possible limit of the Markovian approximation: the fact that in constrained simulations, in which the centers-of-mass of the beads are kept constant, the bead rotational dynamics become extremely slow.

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

Haskey, S. R.; Grierson, B. A.; Stagner, L.

Recent completion of the thirty two channel main-ion (deuterium) charge exchange recombination spectroscopy (CER) diagnostic on DIII-D enables detailed comparisons between impurity and main-ion temperature, density, and toroidal rotation. Sixteen sightlines cover the core of the plasma and another sixteen are densely packed towards the edge, providing high resolution measurements of the pedestal and steep gradient edge region of H-mode plasmas. The complexities of the D α spectrum require fitting with a comprehensive model, as well as using iterative collisional radiative modeling to determine the underlying thermal deuterium ion properties. Large differences in the structure and magnitude of impurity (Cmore » 6+) and main-ion (D +) toroidal rotation profiles are seen in the H-mode pedestal. Additionally the D + temperature can be half the value of the C 6+ temperature at the separatrix and shows more of a pedestal structure. Typically only the impurity properties are measured and the main-ion properties are either assumed to be the same, or inferred using neoclassical models, which require validation in the steep gradient region. Furthermore, these measured differences have implications for transport model validation, intrinsic rotation studies, pedestal stability, and the boundary conditions for scrape off layer and plasma material interactions studies.« less

Discriminant function analysis as tool for subsurface geologist

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

Chesser, K.

1987-05-01

Sedimentary structures such as cross-bedding control porosity, permeability, and other petrophysical properties in sandstone reservoirs. Understanding the distribution of such structures in the subsurface not only aids in the prediction of reservoir properties but also provides information about depositional environments. Discriminant function analysis (DFA) is a simple yet powerful method incorporating petrophysical data from wireline logs, core analyses, or other sources into groups that have been previously defined through direct observation of sedimentary structures in cores. Once data have been classified into meaningful groups, the geologist can predict the distribution of specific sedimentary structures or important reservoir properties in areasmore » where cores are unavailable. DFA is efficient. Given several variables, DFA will choose the best combination to discriminate among groups. The initial classification function can be computed from relatively few observations, and additional data may be included as necessary. Furthermore, DFA provides quantitative goodness-of-fit estimates for each observation. Such estimates can be used as mapping parameters or to assess risk in petroleum ventures. Petrophysical data from the Skinner sandstone of Strauss field in southeastern Kansas tested the ability of DFA to discriminate between cross-bedded and ripple-bedded sandstones. Petroleum production in Strauss field is largely restricted to the more permeable cross-bedded sandstones. DFA based on permeability correctly placed 80% of samples into cross-bedded or ripple-bedded groups. Addition of formation factor to the discriminant function increased correct classifications to 83% - a small but statistically significant gain.« less

Resolved Structure of the Arp 220 Nuclei at λ ≈ 3 mm

NASA Astrophysics Data System (ADS)

Sakamoto, Kazushi; Aalto, Susanne; Barcos-Muñoz, Loreto; Costagliola, Francesco; Evans, Aaron S.; Harada, Nanase; Martín, Sergio; Wiedner, Martina; Wilner, David

2017-11-01

We analyze the 3 mm emission of the ultraluminous infrared galaxy Arp 220 for the spatially resolved structure and the spectral properties of the merger nuclei. ALMA archival data at ˜0.″05 resolution are used for extensive visibility fitting and deep imaging of the continuum emission. The data are fitted well by two concentric components for each nucleus, such as two Gaussians or one Gaussian plus one exponential disk. The larger components in the individual nuclei are similar in shape and extent, ˜100-150 pc, to the centimeter wave emission due to supernovae. They are therefore identified with the known starburst nuclear disks. The smaller components in both nuclei have about a few 10 pc sizes and peak brightness temperatures ({T}{{b}}) more than twice higher than those in previous single-Gaussian fitting. They correspond to the dust emission that we find centrally concentrated in both nuclei by subtracting the plasma emission measured at 33 GHz. The dust emission in the western nucleus is found to have a peak {T}{{b}}≈ 530 K and an FWHM of about 20 pc. This component is estimated to have a bolometric luminosity on the order of {10}12.5 {L}⊙ and a 20 pc scale luminosity surface density {10}15.5 {{L}}⊙ {{{k}}{{p}}{{c}}}-2. A luminous active galactic nucleus is a plausible energy source for these high values while other explanations remain to be explored. Our continuum image also reveals a third structural component of the western nucleus—a pair of faint spurs perpendicular to the disk major axis. We attribute it to a bipolar outflow from the highly inclined (I≈ 60^\\circ ) western nuclear disk.

Confirmatory factor analysis of 2 versions of the Brief Pain Inventory in an ambulatory population indicates that sleep interference should be interpreted separately.

PubMed

Walton, David M; Putos, Joseph; Beattie, Tyler; MacDermid, Joy C

2016-07-01

The Brief Pain Inventory (BPI-SF) is a widely-used generic pain interference scale, however its factor structure remains unclear. An expanded 10-item version of the Interference subscale has been proposed, but the additional value of the 3 extra items has not been rigorously evaluated. The purpose of this study was to evaluate and contrast the factorial and concurrent validity of the original 7-item and 10-item versions of the BPI-SF in a large heterogeneous sample of patients with chronic pain. Exploratory and confirmatory factor analyses were conducted on independent subsets of the sample, and concurrent correlations with scales capturing similar constructs were evaluated. Two independent exploratory factor analyses (n=500 each) supported a single interference factor in both the 7- and 10-item versions, while confirmatory factor analysis (N=1000) suggested that a 2-factor structure (Physical and Affective) provided better fit. A 3-factor model, where sleep interference was the third factor, improved in model fit further. There was no significant difference in model fit between the 7- and 10-item versions. Concurrent associations with measures of general health, pain intensity and pain-related cognitions were all in the anticipated direction and magnitude and were not different by version of the BPI-SF. The addition of 3 extra items to the original 7-item Interference subscale of the BPI-SF did not improve psychometric properties. The combined results lead us to endorse a 3-factor structure (Physical, Affective, and Sleep Interference) as the more statistically and conceptually sound option. Copyright © 2016 Scandinavian Association for the Study of Pain. Published by Elsevier B.V. All rights reserved.

A Comparison of the Predictive Capabilities of the Embedded-Atom Method and Modified Embedded-Atom Method Potentials for Lithium

DOE PAGES

Vella, Joseph R.; Stillinger, Frank H.; Panagiotopoulos, Athanassios Z.; ...

2015-07-23

Here, we compare six lithium potentials by examining their ability to predict coexistence properties and liquid structure using molecular dynamics. All potentials are of the embedded-atom-method (EAM) type. The coexistence properties we focus on are the melting curve, vapor pressure, saturated liquid density, and vapor-liquid surface tension. For each property studied, the simulation results are compared to available experimental data in order to properly assess the accuracy of each potential. We find that the Cui 2NN MEAM is the most robust potential, giving adequate agreement with most of the properties examined. For example, the zero-pressure melting point of this potentialmore » is shown to be around 443 K, while experimentally is it about 454 K. This potential also gives excellent agreement with saturated liquid densities, even though no liquid properties were used in the fitting procedure. Our study allows us to conclude that the Cui 2NN MEAM should be used for further simulations of lithiums.« less

Evaluation of Mechanical Properties and Marginal Fit of Crowns Fabricated Using Commercially Pure Titanium and FUS-Invest

PubMed Central

Wu, Jinshuang; Wang, Xianli; Xing, Helin; Guo, Tianwen; Dong, Chaofang

2017-01-01

This study investigated the mechanical properties and single crown accuracy of the tailor-made Fourth University Stomatology investment (FUS-invest) for casting titanium. Background. Current investment for casting titanium is not optimal for obtaining high-quality castings, and the commercially available titanium investment is costly. Methods. Titanium specimens were cast using the tailor-made FUS-invest. The mechanical properties were tested using a universal testing machine. Fractured castings were characterized by energy-dispersive spectroscopy. 19 titanium crowns were produced using FUS-invest and another 19 by Symbion. The accuracy of crowns was evaluated. Results. The mechanical properties of the titanium cast by FUS-invest were elastic modulus 125.6 ± 8.8 GPa, yield strength 567.5 ± 11.1 MPa, tensile strength 671.2 ± 15.6 MPa, and elongation 4.6 ± 0.2%. For marginal fit, no significant difference (P > 0.05) was found at four marker points of each group. For internal fit, no significant difference (P > 0.05) was found between two groups, whereas significant difference (P < 0.01) was found at different mark point of each group. Conclusions. The mechanical properties of titanium casted using FUS-invest fulfilled the ISO 9693 criteria. The marginal and internal fit of the titanium crowns using either the FUS-invest or Symbion were similar. PMID:28913355

Microwave-assisted synthesis of water-soluble, fluorescent gold nanoclusters capped with small organic molecules and a revealing fluorescence and X-ray absorption study

NASA Astrophysics Data System (ADS)

Helmbrecht, C.; Lützenkirchen-Hecht, D.; Frank, W.

2015-03-01

Colourless solutions of blue light-emitting, water-soluble gold nanoclusters (AuNC) were synthesized from gold colloids under microwave irradiation using small organic molecules as ligands. Stabilized by 1,3,5-triaza-7-phosphaadamantane (TPA) or l-glutamine (GLU), fluorescence quantum yields up to 5% were obtained. AuNC are considered to be very promising for biological labelling, optoelectronic devices and light-emitting materials but the structure-property relationships have still not been fully clarified. To expand the knowledge about the AuNC apart from their fluorescent properties they were studied by X-ray absorption spectroscopy elucidating the oxidation state of the nanoclusters' gold atoms. Based on curve fitting of the XANES spectra in comparison to several gold references, optically transparent fluorescent AuNC are predicted to be ligand-stabilized Au5+ species. Additionally, their near edge structure compared with analogous results of polynuclear clusters known from the literature discloses an increasing intensity of the feature close to the absorption edge with decreasing cluster size. As a result, a linear relationship between the cluster size and the X-ray absorption coefficient can be established for the first time.Colourless solutions of blue light-emitting, water-soluble gold nanoclusters (AuNC) were synthesized from gold colloids under microwave irradiation using small organic molecules as ligands. Stabilized by 1,3,5-triaza-7-phosphaadamantane (TPA) or l-glutamine (GLU), fluorescence quantum yields up to 5% were obtained. AuNC are considered to be very promising for biological labelling, optoelectronic devices and light-emitting materials but the structure-property relationships have still not been fully clarified. To expand the knowledge about the AuNC apart from their fluorescent properties they were studied by X-ray absorption spectroscopy elucidating the oxidation state of the nanoclusters' gold atoms. Based on curve fitting of the XANES spectra in comparison to several gold references, optically transparent fluorescent AuNC are predicted to be ligand-stabilized Au5+ species. Additionally, their near edge structure compared with analogous results of polynuclear clusters known from the literature discloses an increasing intensity of the feature close to the absorption edge with decreasing cluster size. As a result, a linear relationship between the cluster size and the X-ray absorption coefficient can be established for the first time. Electronic supplementary information (ESI) available: The deconvoluted reference spectra are given in ESI Fig. 1-9. See DOI: 10.1039/c4nr07051h

Can two H2 molecules be inserted into C60 - an accurate first-principles exploration of structural, energetic and vibrational properties of the 2H2@C60 complex

NASA Astrophysics Data System (ADS)

Dolgonos, Grygoriy A.; Peslherbe, Gilles H.

2016-10-01

The 2H2@C60 minimum structure of C2 symmetry has been fully characterized at the density-fitting local second-order Møller-Plesset (DF-LMP2) level of theory. Its uncorrected and zero-point energy (ZPE) corrected complexation energies equal 1.9 and 6.2 kcal/mol, respectively, confirming the instability of the complex. This structure exhibits the largest intermolecular host-guest and guest-guest separations among all the complexes studied in this work. The calculated infrared spectrum of 2H2@C60 does not show any frequency shifts for the modes associated with radial or tangential displacements in C60 (except for one mode), but shows a weak red Hsbnd H vibrational frequency shift.

Rational evolutionary design: the theory of in vitro protein evolution.

PubMed

Voigt, C A; Kauffman, S; Wang, Z G

2000-01-01

Directed evolution uses a combination of powerful search techniques to generate proteins with improved properties. Part of the success is due to the stochastic element of random mutagenesis; improvements can be made without a detailed description of the complex interactions that constitute function or stability. However, optimization is not a conglomeration of random processes. Rather, it requires both knowledge of the system that is being optimized and a logical series of techniques that best explores the pathways of evolution (Eigen et al., 1988). The weighing of parameters associated with mutation, recombination, and screening to achieve the maximum fitness improvement is the beginning of rational evolutionary design. The optimal mutation rate is strongly influenced by the finite number of mutants that can be screened. A smooth fitness landscape implies that many mutations can be accumulated without disrupting the fitness. This has the effect of lowering the required library size to sample a higher mutation rate. As the sequence ascends the fitness landscape, the optimal mutation rate decreases as the probability of discovering improved mutations also decreases. Highly coupled regions require that many mutations be simultaneously made to generate a positive mutant. Therefore, positive mutations are discovered at uncoupled positions as the fitness of the parent increases. The benefit of recombination is twofold: it combines good mutations and searches more sequence space in a meaningful way. Recombination is most beneficial when the number of mutants that can be screened is limited and the landscape is of an intermediate ruggedness. The structure of schema in proteins leads to the conclusion that many cut points are required. The number of parents and their sequence identity are determined by the balance between exploration and exploitation. Many disparate parents can explore more space, but at the risk of losing information. The required screening effort is related to the number of uphill paths, which decreases more rapidly for rugged landscapes. Noise in the fitness measurements causes a dramatic increase in the required mutant library size, thus implying a smaller optimal mutation rate. Because of strict limitations on the number of mutants that can be screened, there is motivation to optimize the content of the mutant library. By restricting mutations to regions of the gene that are expected to show improvement, a greater return can be made with the same number of mutants. Initial studies with subtilisin E have shown that structurally tolerant positions tend to be where positive activity mutants are made during directed evolution. Mutant fitness information is produced by the screening step that has the potential to provide insight into the structure of the fitness landscape, thus aiding the setting of experimental parameters. By analyzing the mutant fitness distribution and targeting specific regions of the sequence, in vitro evolution can be accelerated. However, when expediting the search, there is a trade-off between rapid improvement and the quality of the long-term solution. The benefit of neutrality has yet to be captured with in vitro protein evolution. Neutral theory predicts the punctuated emergence of novel structure and function, however, with current methods, the required time scale is not feasible. Utilizing neutral evolution to accelerate the discovery of new functional and structural solutions requires a theory that predicts the behavior of mutational pathways between networks. Because the transition from neutral to adaptive evolution requires a multi-mutational switch, increasing the mutation rate decreases the time required for a punctuated change to occur. By limiting the search to the less coupled region of the sequence (smooth portion of the fitness landscape), the required larger mutation rate can be tolerated. Advances in directed evolution will be achieved when the driving forces behind such proce

Low temperature and high pressure thermoelastic and crystallographic properties of SrZrO3 perovskite in the Pbnm phase

NASA Astrophysics Data System (ADS)

Knight, Kevin S.; Bull, Craig L.

2016-12-01

The thermoelastic and structural properties of SrZrO3 perovskite in the Pnma (Pbnm) phase have been studied using neutron powder diffraction at 82 temperatures between 11 K and 406 K at ambient pressure, and at sixteen pressures between 0.07 and 6.7 GPa at ambient temperature. The bulk modulus, derived by fitting the equation of state to a second order Birch-Murnaghan equation-of-state, 157(5) GPa, is in excellent agreement with that deduced in a recent resonant ultrasound investigation. Experimental axial compressional moduli are in agreement with those calculated from the elastic stiffness coefficients derived by ab-initio calculation, although the experimental bulk modulus is significantly softer than that calculated. Following low temperature saturation for temperatures less than 40 K, the unit cell monotonically increases with a predicted high temperature limit in the volume expansivity of ∼2.65 × 10-5 K-1. Axial linear thermal expansion coefficients are found to be in the order αb < αc < αa for all temperatures greater than 20 K with the b axis indicating a weak, low temperature negative expansion coefficient at low temperatures. The thermoelastic properties of SrZrO3 can be approximated by a two-term Debye model for the phonon density of states with Debye temperatures of 238(4) K and 713(6) K derived in a self-consistent manner by simultaneously fitting the isochoric heat capacity and the unit cell volume. Atomic displacement parameters have been fitted to a modified Debye model in which the zero-point term is an additional refinable variable and shows the cations and anions have well separated Debye temperatures, mirroring the need for two Debye-like distributions in the vibrational density of states. The temperature dependence of the crystal structure is presented in terms of the amplitudes of the seven symmetry-adapted basis vectors of the aristotype phase that are consistent with space group Pbnm, thus permitting a direct measure of the order parameter evolution in SrZrO3. The temperature variation of the in-phase tilt, which is lost at the phase transition at 973 K, is consistent with tricritical behaviour, in agreement with published results based on high temperature crystallographic data.

Tracking the ultrafast XUV optical properties of x-ray free-electron-laser heated matter with high-order harmonics

NASA Astrophysics Data System (ADS)

Williams, Gareth O.; Künzel, S.; Daboussi, S.; Iwan, B.; Gonzalez, A. I.; Boutu, W.; Hilbert, V.; Zastrau, U.; Lee, H. J.; Nagler, B.; Granados, E.; Galtier, E.; Heimann, P.; Barbrel, B.; Dovillaire, G.; Lee, R. W.; Dunn, J.; Recoules, V.; Blancard, C.; Renaudin, P.; de la Varga, A. G.; Velarde, P.; Audebert, P.; Merdji, H.; Zeitoun, Ph.; Fajardo, M.

2018-02-01

We present measurements of photon absorption by free electrons as a solid is transformed to plasma. A femtosecond x-ray free-electron laser is used to heat a solid, which separates the electron and ion heating time scales. The changes in absorption are measured with an independent probe pulse created through high-order-harmonic generation. We find an increase in electron temperature to have a relatively small impact on absorption, contrary to several predictions, whereas ion heating increases absorption. We compare the data to current theoretical and numerical approaches and find that a smoother electronic structure yields a better fit to the data, suggestive of a temperature-dependent electronic structure in warm dense matter.

Delamination properity of 2060 aluminium lithium alloy laminate

NASA Astrophysics Data System (ADS)

Guo, Xiang; Huang, Yi; Tong, Dihua; Ma, Shaojun

2018-03-01

Delamination is an significant property of aluminium lithium alloy laminate for damage tolerance design. Double Crack Lap Shear specimens of "2/1" structure are used for testing delamination properity. Experiments of 2 stress ratio conditions R=0.06, 0.5 are conducted, and 5 stress levels for each stress ratio. Delamination growth data b-N are obtained from 4 crack tips’ locations. The energy release rate, Gd, of the "2/1" structure laminate are calculated. Alderliesten modelis used for describing delamination growth db/dN and energy release rate Gd. Parameters Cd and nd in Alderliesten model are determined for R=0.06 and R=0.5 by linear fitting. An analysis is made by comparing the results of different stress ratio conditons.

Cutoff Criteria for Fit Indexes in Covariance Structure Analysis: Conventional Criteria versus New Alternatives.

ERIC Educational Resources Information Center

Hu, Li-tze; Bentler, Peter M.

1999-01-01

The adequacy of "rule of thumb" conventional cutoff criteria and several alternatives for fit indices in covariance structure analysis was evaluated through simulation. Analyses suggest that, for all recommended fit indexes except one, a cutoff criterion greater than (or sometimes smaller than) the conventional rule of thumb is required…

Combined approaches to flexible fitting and assessment in virus capsids undergoing conformational change☆

PubMed Central

Pandurangan, Arun Prasad; Shakeel, Shabih; Butcher, Sarah Jane; Topf, Maya

2014-01-01

Fitting of atomic components into electron cryo-microscopy (cryoEM) density maps is routinely used to understand the structure and function of macromolecular machines. Many fitting methods have been developed, but a standard protocol for successful fitting and assessment of fitted models has yet to be agreed upon among the experts in the field. Here, we created and tested a protocol that highlights important issues related to homology modelling, density map segmentation, rigid and flexible fitting, as well as the assessment of fits. As part of it, we use two different flexible fitting methods (Flex-EM and iMODfit) and demonstrate how combining the analysis of multiple fits and model assessment could result in an improved model. The protocol is applied to the case of the mature and empty capsids of Coxsackievirus A7 (CAV7) by flexibly fitting homology models into the corresponding cryoEM density maps at 8.2 and 6.1 Å resolution. As a result, and due to the improved homology models (derived from recently solved crystal structures of a close homolog – EV71 capsid – in mature and empty forms), the final models present an improvement over previously published models. In close agreement with the capsid expansion observed in the EV71 structures, the new CAV7 models reveal that the expansion is accompanied by ∼5° counterclockwise rotation of the asymmetric unit, predominantly contributed by the capsid protein VP1. The protocol could be applied not only to viral capsids but also to many other complexes characterised by a combination of atomic structure modelling and cryoEM density fitting. PMID:24333899

Superconducting Properties and μSR Study of the Noncentrosymmetric Superconductor Nb_0.5Os_0.5.

PubMed

Singh, D; Barker, J A T; Arumugam, Thamizhavel; Hillier, A D; Paul, D McK; Singh, R P

2017-12-21

The properties of the noncentrosymmetric superconductor ($\\alpha$-$\\textit{Mn}$ structure) Nb$_{0.5}$Os$_{0.5}$ is investigated using resistivity, magnetization, specific heat, and muon spin relaxation and rotation ($\\mu$SR) measurements. These measurements suggest that Nb$_{0.5}$Os$_{0.5}$ is a weakly coupled ($\\lambda_{e-ph}$ $\\sim$ 0.53) type-II superconductor ($\\kappa_{GL}$ $\\approx$ 61) having a bulk superconducting transition temperature $T_c$ = 3.07 K. The specific heat data in the superconductive regime fits well with the single-gap BCS model indicating nodeless s-wave superconductivity in Nb$_{0.5}$Os$_{0.5}$. The $\\mu$SR measurements also confirm $\\textit{s}$-wave superconductivity with the preserved time-reversal symmetry. © 2017 IOP Publishing Ltd.

Rasch analysis of the Trypophobia Questionnaire.

PubMed

Imaizumi, Shu; Tanno, Yoshihiko

2018-02-14

This study aimed to assess Rasch-based psychometric properties of the Trypophobia Questionnaire measuring proneness to trypophobia, which refers to disgust and unpleasantness induced by the observation of clusters of objects (e.g., lotus seed pods). Rasch analysis was performed on data from 582 healthy Japanese adults. The results suggested that Trypophobia Questionnaire has a unidimensional structure with ordered response categories and sufficient person and item reliabilities, and that it does not have differential item functioning across sexes and age groups, whereas the targeting of the scale leaves room for improvements. When items that did not fit the Rasch model were removed, the shortened version showed slightly improved psychometric properties. However, results were not conclusive in determining whether the full or shortened version is better for practical use. Further assessment and validation are needed.

Estimating cirrus cloud properties from MIPAS data

NASA Astrophysics Data System (ADS)

Mendrok, J.; Schreier, F.; Höpfner, M.

2007-04-01

High resolution mid-infrared limb emission spectra observed by the spaceborne Michelson Interferometer for Passive Atmospheric Sounding (MIPAS) showing evidence of cloud interference are analyzed. Using the new line-by-line multiple scattering [Approximate] Spherical Atmospheric Radiative Transfer code (SARTre), a sensitivity study with respect to cirrus cloud parameters, e.g., optical thickness and particle size distribution, is performed. Cirrus properties are estimated by fitting spectra in three distinct microwindows between 8 and 12 μm. For a cirrus with extremely low ice water path (IWP = 0.1 g/m2) and small effective particle size (D e = 10 μm) simulated spectra are in close agreement with observations in broadband signal and fine structures. We show that a multi-microwindow technique enhances reliability of MIPAS cirrus retrievals compared to single microwindow methods.

Structural Insights into Triglyceride Storage Mediated by Fat Storage-Inducing Transmembrane (FIT) Protein 2

PubMed Central

Gross, David A.; Snapp, Erik L.; Silver, David L.

2010-01-01

Fat storage-Inducing Transmembrane proteins 1 & 2 (FIT1/FITM1 and FIT2/FITM2) belong to a unique family of evolutionarily conserved proteins localized to the endoplasmic reticulum that are involved in triglyceride lipid droplet formation. FIT proteins have been shown to mediate the partitioning of cellular triglyceride into lipid droplets, but not triglyceride biosynthesis. FIT proteins do not share primary sequence homology with known proteins and no structural information is available to inform on the mechanism by which FIT proteins function. Here, we present the experimentally-solved topological models for FIT1 and FIT2 using N-glycosylation site mapping and indirect immunofluorescence techniques. These methods indicate that both proteins have six-transmembrane-domains with both N- and C-termini localized to the cytosol. Utilizing this model for structure-function analysis, we identified and characterized a gain-of-function mutant of FIT2 (FLL(157-9)AAA) in transmembrane domain 4 that markedly augmented the total number and mean size of lipid droplets. Using limited-trypsin proteolysis we determined that the FLL(157-9)AAA mutant has enhanced trypsin cleavage at K86 relative to wild-type FIT2, indicating a conformational change. Taken together, these studies indicate that FIT2 is a 6 transmembrane domain-containing protein whose conformation likely regulates its activity in mediating lipid droplet formation. PMID:20520733

Psychometric properties of the questionnaire of cognitive and affective empathy in a Portuguese sample.

PubMed

Queirós, Andreia; Fernandes, Eugénia; Reniers, Renate; Sampaio, Adriana; Coutinho, Joana; Seara-Cardoso, Ana

2018-01-01

Empathy is an important concept in psychology and cognitive neuroscience. Despite the controversy around its definition, most researchers would agree that empathy is a multidimensional phenomenon which involves a vicarious experience of another person's affective state and an understanding of another person's affective experience. Self-report measures of empathy constitute an important tool for both research and clinical practice. The main goal of this study was to adapt and study the psychometric properties of the Questionnaire of Cognitive and Affective Empathy (QCAE), a worldwide used measure of empathy, in a Portuguese community sample (N = 562). Confirmatory factor analyses supported the factor structure of the original QCAE. Results show that the Portuguese version of the QCAE has sound psychometric properties, with good structural validity and internal consistency for both scales (i.e., affective and cognitive) and respective subscales of the instrument (i.e., Emotion Contagion, Proximal Responsivity, Peripheral Responsivity, Perspective Taking and Online Simulation). We tested both a five correlated factor structure (Model 1) and a second-order model that postulates the affective and cognitive dimensions (Model 2). Our results show that while both models present acceptable goodness of fit indices, Model 1 performs slightly better. In conclusion, the Portuguese version of the QCAE may prove a useful tool for future cross-cultural assessments of empathy in both research and clinical practice.

LBGs properties from z˜3 to z˜6

NASA Astrophysics Data System (ADS)

de Barros, S.; Schaerer, D.; Stark, D. P.

2011-12-01

We analyse the spectral energy distribution (SED) of U, B, V and i-dropout samples from GOODS-MUSIC and we determine their physical properties, such as stellar age and mass, dust attenuation and star formation rate (SFR). Furthermore, we examine how the strength of Lyα emission can be constrained from broad-band SED fits instead of relying in spectroscopy. We use our SED fitting tool including the effects of nebular emission and we explore different star formation histories (SFHs). We find that SEDs are statistically better fitted with nebular emission and exponentially decreasing star formation. Considering this result, stellar mass and star formation rate (SFR) estimations modify the specific SFR (SFR/M_{⋆}) - redshift relation, in compared to previous studies. Finally, our inferred Lyα properties are in good agreement with the available spectroscopic observations.

Characterization of thin solid films and surfaces by infrared spectroscopy

NASA Astrophysics Data System (ADS)

Grosse, Peter

Thin solid films and surfaces are characterized by means of IR-spectroscopy. Properties under consideration are geometric structures of layers and stacks of layers, chemical composition and incorporation of impurities, and parameters of free electrons and holes. The method is based on reflectance and transmittance measurements, in particular with polarized light at oblique incidence. Thus the interaction of the electromagnetic waves with thin films is enhanced and two independent data sets for s- and p-polarization are available. The interpretation of the measured spectra is carried out by a fit procedure, simulating the observed spectra by an adequate model. For fitting we use an ansatz of a dielectric function which is a sum of susceptibilities taking into account the contributions of valence electrons, optical phonons, free carriers, and of impurities. As examples for the method we discuss the following systems: insulating and percolating films of Ag deposited on glass, epitactic III-V-heterostructures, oxide films as used for MOS-structures, diffusion and implantation profiles, and adsorbates on metals. All examples are relevant for application in technology, as microelectronics, thin film technology, catalysis e.g. The reliability of the non-destructive IR-method is compared with other relevant analytic methods as SIMS, RBS, and AES.

AGN Variability: Probing Black Hole Accretion

NASA Astrophysics Data System (ADS)

Moreno, Jackeline; O'Brien, Jack; Vogeley, Michael S.; Richards, Gordon T.; Kasliwal, Vishal P.

2017-01-01

We combine the long temporal baseline of Sloan Digital Sky Survey (SDSS) for quasars in Stripe 82 with the high precision photometry of the Kepler/K2 Satellite to study the physics of optical variability in the accretion disk and supermassive black hole engine. We model the lightcurves directly as Continuous-time Auto Regressive Moving Average processes (C-ARMA) with the Kali analysis package (Kasliwal et al. 2016). These models are extremely robust to irregular sampling and can capture aperiodic variability structure on various timescales. We also estimate the power spectral density and structure function of both the model family and the data. A Green's function kernel may also be estimated for the resulting C-ARMA parameter fit, which may be interpreted as the response to driving impulses such as hotspots in the accretion disk. We also examine available spectra for our AGN sample to relate observed and modelled behavior to spectral properties. The objective of this work is twofold: to explore the proper physical interpretation of different families of C-ARMA models applied to AGN optical flux variability and to relate empirical characteristic timescales of our AGN sample to physical theory or to properties estimated from spectra or simulations like the disk viscosity and temperature. We find that AGN with strong variability features on timescales resolved by K2 are well modelled by a low order C-ARMA family while K2 lightcurves with weak amplitude variability are dominated by outliers and measurement errors which force higher order model fits. This work explores a novel approach to combining SDSS and K2 data sets and presents recovered characteristic timescales of AGN variability.

Psychometric properties of the Persian version of the “Hospital Ethical Climate Survey”

PubMed Central

Khalesi, Nader; Arabloo, Jalal; Khosravizadeh, Omid; Taghizadeh, Sanaz; Heyrani, Ali; Ebrahimian, Abbasali

2014-01-01

In order to improve the ethical climate in health care organizations, it is important to apply a valid measure. This study aimed to investigate the psychometric properties of the Persian version of the Hospital Ethical Climate Survey (HECS) and to assess nurses’ perceptions of the ethical climate in teaching hospitals of Iran. A cross-sectional study of randomly selected nurses (n = 187) was conducted in three teaching general hospitals of Tehran, capital of Iran. Olson’s Hospital Ethical Climate Survey (HECS), a self-administered questionnaire, was used to assess the nurses’ perceptions of the hospital ethical climate. Descriptive statistics, confirmatory factor analysis (CFA), internal consistency, and correlation were used to analyze the data. CFA showed acceptable model fit: an standardized root mean square residual (SRMR) of 0.064, an non-normalized fit index (NNFI) of 0.96, a comparative fit index (CFI) of 0.96, and an root mean square error of approximation (RMSEA) of 0.075. The Cronbach’s alpha values were acceptable and ranging from 0.69 to 0.85. The overall Cronbach’s alpha coefficient was 0.94. The factor loadings for all ethical climate items were between 0.50 and 0.80, which revealed good structure of the Persian version of the HECS. Survey findings showed that the “managers” subscale had the highest score and the subscale of “doctors” had the lowest score. This study shows that the Persian version of the HECS is a valid and reliable instrument for measuring nurses’ perceptions of the ethical climate in hospitals of Iran PMID:25512834

Effects of Salt Accumulation in Soil by Evaporation on Unsaturated Soil Hydraulic Properties

NASA Astrophysics Data System (ADS)

Liu, Y.; Liu, Q.

2017-12-01

Soil salinization is one type of soil degradation caused by saline groundwater evaporation. Salt accumulation in the soil will change the pore structure of soil, which should change the unsaturated soil hydraulic properties including the soil water characteristic curve (SWCC). To investigate the effect of salt accumulation on the SWCC and find the best suitable SWCC model to characterize the relationship of soil moisture and soil matrix potential, we have conducted laboratory SWCC experiments with the soil columns saturated by NaCl solution with different concentration (deionized water, 3 g/L, 15 g/L, 50 g/L, 100 g/L and 200 g/L). As the concentration of initial solution increases, the matrix potential corresponding to the same moisture increases. As the water was evaporated, the salt would precipitate in soil continuously, which would decrease the porosity of soils and increase the negative pressure of soils. With higher initial concentration, the more salt accumulation caused the more residual water content in the soils. For van Genuchten-Mualem model, the residual water contents θr were 0.0159, 0.0181, 0.0182, 0.0328, 0.0312, 0.0723, 0.0864 in the columns initially saturated by deionized water, 3 g/L, 15 g/L, 50 g/L, 100 g/L and 200 g/L, respectively. The van Genuchten-Mualem model, Fredlund-Xing model, Gardern model, Mckee-Bumb model and Brooks-Corey model were fitted by MATLAB with the experiments data, and the fitted coefficients were compared. The Fredlund-Xing model has the best fitting coefficients and the calculated value was consistent with the observed data.

Psychometric properties of a Norwegian adaption of the Barratt Impulsiveness Scale-11 in a sample of Parkinson patients, headache patients, and controls.

PubMed

Lindstrøm, Jonas C; Wyller, Nora G; Halvorsen, Marianne M; Hartberg, Silje; Lundqvist, Christofer

2017-01-01

To assess the psychometric properties of a Norwegian translation of the Barratt Impulsiveness Scale (BIS-11) for use in populations of headache, Parkinson's disease (PD), and healthy controls. The BIS-11 was forward and backward translated by native speakers of both Norwegian and English to give Norwegian BIS-11 (Nor-BIS-11). A convenience sample (110 subjects) of healthy controls (47), PD patients (43), and chronic headache patients (20) (the latter two recruited from a Neurology outpatient clinic), were asked to complete the scale (a subset twice for test-retest). Exploratory and confirmatory factor analyses were done for a single-factor model, the original three-factor model and a two-factor model. Test-retest results were analyzed using the Bland-Altman approach. The Nor-BIS-11 scale showed good utility and acceptability as well as good test-retest reliability in this sample. Cronbach's α was .68, test-retest bias was -0.73, Cohen's δ = -.134, and limits of agreement were -11.48 to 10.01. The factor structure was found to fit better with a two-factor model than with the original model with three factors. The model fit indices indicated a moderate fit. The Nor-BIS-11 scale is acceptable and reliable to use in Parkinson's disease patients, chronic headache patients, and healthy controls. The results should be interpreted in a two-factor model but with caution due to low construct validity. External validity needs to be further tested.

The structural, morphological and thermal properties of grafted pH-sensitive interpenetrating highly porous polymeric composites of sodium alginate/acrylic acid copolymers for controlled delivery of diclofenac potassium.

PubMed

Jalil, Aamir; Khan, Samiullah; Naeem, Fahad; Haider, Malik Suleman; Sarwar, Shoaib; Riaz, Amna; Ranjha, Nazar Muhammad

2017-01-01

In present investigation new formulations of Sodium Alginate/Acrylic acid hydrogels with high porous structure were synthesized by free radical polymerization technique for the controlled drug delivery of analgesic agent to colon. Many structural parameters like molecular weight between crosslinks ( M c ), crosslink density ( M r ), volume interaction parameter ( v 2, s ), Flory Huggins water interaction parameter and diffusion coefficient ( Q ) were calculated. Water uptake studies was conducted in different USP phosphate buffer solutions. All samples showed higher swelling ratio with increasing pH values because of ionization of carboxylic groups at higher pH values. Porosity and gel fraction of all the samples were calculated. New selected samples were loaded with the model drug (diclofenac potassium).The amount of drug loaded and released was determined and it was found that all the samples showed higher release of drug at higher pH values. Release of diclofenac potassium was found to be dependent on the ratio of sodium alginate/acrylic acid, EGDMA and pH of the medium. Experimental data was fitted to various model equations and corresponding parameters were calculated to study the release mechanism. The Structural, Morphological and Thermal Properties of interpenetrating hydrogels were studied by FTIR, XRD, DSC, and SEM.

Role of an Oxidant Mixture as Surface Modifier of Porous Silicon Microstructures Evaluated by Spectroscopic Ellipsometry

PubMed Central

Montiel-González, Zeuz; Escobar, Salvador; Nava, Rocío; del Río, J. Antonio; Tagüeña-Martínez, Julia

2016-01-01

Current research on porous silicon includes the construction of complex structures with luminescent and/or photonic properties. However, their preparation with both characteristics is still challenging. Recently, our group reported a possible method to achieve that by adding an oxidant mixture to the electrolyte used to produce porous silicon. This mixture can chemically modify their microstructure by changing the thickness and surface passivation of the pore walls. In this work, we prepared a series of samples (with and without oxidant mixture) and we evaluated the structural differences through their scanning electron micrographs and their optical properties determined by spectroscopic ellipsometry. The results showed that ellipsometry is sensitive to slight variations in the porous silicon structure, caused by changes in their preparation. The fitting process, based on models constructed from the features observed in the micrographs, allowed us to see that the mayor effect of the oxidant mixture is on samples of high porosity, where the surface oxidation strongly contributes to the skeleton thinning during the electrochemical etching. This suggests the existence of a porosity threshold for the action of the oxidant mixture. These results could have a significant impact on the design of complex porous silicon structures for different optoelectronic applications. PMID:27097767

Role of an Oxidant Mixture as Surface Modifier of Porous Silicon Microstructures Evaluated by Spectroscopic Ellipsometry.

PubMed

Montiel-González, Zeuz; Escobar, Salvador; Nava, Rocío; del Río, J Antonio; Tagüeña-Martínez, Julia

2016-04-21

Current research on porous silicon includes the construction of complex structures with luminescent and/or photonic properties. However, their preparation with both characteristics is still challenging. Recently, our group reported a possible method to achieve that by adding an oxidant mixture to the electrolyte used to produce porous silicon. This mixture can chemically modify their microstructure by changing the thickness and surface passivation of the pore walls. In this work, we prepared a series of samples (with and without oxidant mixture) and we evaluated the structural differences through their scanning electron micrographs and their optical properties determined by spectroscopic ellipsometry. The results showed that ellipsometry is sensitive to slight variations in the porous silicon structure, caused by changes in their preparation. The fitting process, based on models constructed from the features observed in the micrographs, allowed us to see that the mayor effect of the oxidant mixture is on samples of high porosity, where the surface oxidation strongly contributes to the skeleton thinning during the electrochemical etching. This suggests the existence of a porosity threshold for the action of the oxidant mixture. These results could have a significant impact on the design of complex porous silicon structures for different optoelectronic applications.

Coupling of electromagnetic and structural dynamics for a wind turbine generator

NASA Astrophysics Data System (ADS)

Matzke, D.; Rick, S.; Hollas, S.; Schelenz, R.; Jacobs, G.; Hameyer, K.

2016-09-01

This contribution presents a model interface of a wind turbine generator to represent the reciprocal effects between the mechanical and the electromagnetic system. Therefore, a multi-body-simulation (MBS) model in Simpack is set up and coupled with a quasi-static electromagnetic (EM) model of the generator in Matlab/Simulink via co-simulation. Due to lack of data regarding the structural properties of the generator the modal properties of the MBS model are fitted with respect to results of an experimental modal analysis (EMA) on the reference generator. The used method and the results of this approach are presented in this paper. The MB S model and the interface are set up in such a way that the EM forces can be applied to the structure and the response of the structure can be fed back to the EM model. The results of this cosimulation clearly show an influence of the feedback of the mechanical response which is mainly damping in the torsional degree of freedom and effects due to eccentricity in radial direction. The accuracy of these results will be validated via test bench measurements and presented in future work. Furthermore it is suggested that the EM model should be adjusted in future works so that transient effects are represented.

Fragmentary and incidental behaviour of columns, slabs and crystals

PubMed Central

Whiteley, Walter

2014-01-01

Between the study of small finite frameworks and infinite incidentally periodic frameworks, we find the real materials which are large, but finite, fragments that fit into the infinite periodic frameworks. To understand these materials, we seek insights from both (i) their analysis as large frameworks with associated geometric and combinatorial properties (including the geometric repetitions) and (ii) embedding them into appropriate infinite periodic structures with motions that may break the periodic structure. A review of real materials identifies a number of examples with a local appearance of ‘unit cells’ which repeat under isometries but perhaps in unusual forms. These examples also refocus attention on several new classes of infinite ‘periodic’ frameworks: (i) columns—three-dimensional structures generated with one repeating isometry and (ii) slabs—three-dimensional structures with two independent repeating translations. With this larger vision of structures to be studied, we find some patterns and partial results that suggest new conjectures as well as many additional open questions. These invite a search for new examples and additional theorems. PMID:24379423

Vapor Responsive One-Dimensional Photonic Crystals from Zeolite Nanoparticles and Metal Oxide Films for Optical Sensing

PubMed Central

Lazarova, Katerina; Awala, Hussein; Thomas, Sebastien; Vasileva, Marina; Mintova, Svetlana; Babeva, Tsvetanka

2014-01-01

The preparation of responsive multilayered structures with quarter-wave design based on layer-by-layer deposition of sol-gel derived Nb2O5 films and spin-coated MEL type zeolite is demonstrated. The refractive indices (n) and thicknesses (d) of the layers are determined using non-linear curve fitting of the measured reflectance spectra. Besides, the surface and cross-sectional features of the multilayered structures are characterized by scanning electron microscopy (SEM). The quasi-omnidirectional photonic band for the multilayered structures is predicted theoretically, and confirmed experimentally by reflectance measurements at oblique incidence with polarized light. The sensing properties of the multilayered structures toward acetone are studied by measuring transmittance spectra prior and after vapor exposure. Furthermore, the potential of the one-dimensional photonic crystals based on the multilayered structure consisting of Nb2O5 and MEL type zeolite as a chemical sensor with optical read-out is discussed. PMID:25010695

Random graph models for dynamic networks

NASA Astrophysics Data System (ADS)

Zhang, Xiao; Moore, Cristopher; Newman, Mark E. J.

2017-10-01

Recent theoretical work on the modeling of network structure has focused primarily on networks that are static and unchanging, but many real-world networks change their structure over time. There exist natural generalizations to the dynamic case of many static network models, including the classic random graph, the configuration model, and the stochastic block model, where one assumes that the appearance and disappearance of edges are governed by continuous-time Markov processes with rate parameters that can depend on properties of the nodes. Here we give an introduction to this class of models, showing for instance how one can compute their equilibrium properties. We also demonstrate their use in data analysis and statistical inference, giving efficient algorithms for fitting them to observed network data using the method of maximum likelihood. This allows us, for example, to estimate the time constants of network evolution or infer community structure from temporal network data using cues embedded both in the probabilities over time that node pairs are connected by edges and in the characteristic dynamics of edge appearance and disappearance. We illustrate these methods with a selection of applications, both to computer-generated test networks and real-world examples.

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

Osiry, H.; Cano, A.; Lemus-Santana, A.A.

This contribution discusses the intercalation of imidazole and its 2-ethyl derivative, and pyridine in 2D copper nitroprusside. In the interlayer region, neighboring molecules remain interacting throu gh their dipole and quadrupole moments, which supports the solid 3D crystal structure. The crystal structure of this series of intercalation compounds was solved and refined from powder X-ray diffraction patterns complemented with spectroscopic information. The intermolecular interactions were studied from the refined crystal structures and low temperature magnetic measurements. Due to strong attractive forces between neighboring molecules, the resulting π–π cloud overlapping enables the ferromagnetic coupling between metal centers on neighboring layers, which wasmore » actually observed for the solids containing imidazole and pyridine as intercalated molecules. For these two solids, the magnetic data were properly described with a model of six neighbors. For the solid containing 2-ethylimidazole and for 2D copper nitroprusside, a model of four neighbors in a plane is sufficient to obtain a reliable data fitting. - Highlights: • Intercalation of organic molecules in 2D copper (II) nitroprusside. • Molecular properties of intercalation compounds of 2D copper (II) nitroprusside. • Magnetic properties of hybrid inorganic–organic solids. • Hybrid inorganic–organic 3D framework.« less

Micro-mechanical model for the tension-stabilized enzymatic degradation of collagen tissues

NASA Astrophysics Data System (ADS)

Nguyen, Thao; Ruberti, Jeffery

We present a study of how the collagen fiber structure influences the enzymatic degradation of collagen tissues. Experiments of collagen fibrils and tissues show that mechanical tension can slow and halt enzymatic degradation. Tissue-level experiments also show that degradation rate is minimum at a stretch level coincident with the onset of strain-stiffening in the stress response. To understand these phenomena, we developed a micro-mechanical model of a fibrous collagen tissue undergoing enzymatic degradation. Collagen fibers are described as sinusoidal elastica beams, and the tissue is described as a distribution of fibers. We assumed that the degradation reaction is inhibited by the axial strain energy of the crimped collagen fibers. The degradation rate law was calibrated to experiments on isolated single fibrils from bovine sclera. The fiber crimp and properties were fit to uniaxial tension tests of tissue strips. The fibril-level kinetic and tissue-level structural parameters were used to predict tissue-level degradation-induced creep rate under a constant applied force. We showed that we could accurately predict the degradation-induce creep rate of the pericardium and cornea once we accounted for differences in the fiber crimp structure and properties.

Measurement invariance across Genders on the Childhood Illness Attitude Scales (CIAS).

PubMed

Thorisdottir, Audur S; Villadsen, Anna; LeBouthillier, Daniel M; Rask, Charlotte Ulrikka; Wright, Kristi D; Walker, John R; Feldgaier, Steven; Asmundson, Gordon J G

2017-07-01

The Childhood Illness Attitude Scales (CIAS) were created as a developmentally appropriate measure for symptoms of health anxiety (HA) in school-aged children. Despite overall sound psychometric properties reported in previous studies, more comprehensive examination of the latent structure and potential response bias in the CIAS is needed. The purpose of the present study was to cross-validate the latent structure of the CIAS across genders and to examine gender-specific variations in CIAS scores. The sample comprised data from 602 Canadian and Danish school-aged children (M age =10.54, SD=0.99; 52.5% girls). Confirmatory factor analyses were conducted to test 3-, modified 3-, and 4-factor models in both samples. Multigroup confirmatory factor analysis was performed to test factor structure invariance across boys and girls in a combined sample. Differential Item Functioning (DIF) was assessed using test characteristic curves. A modified 3-factor solution (i.e., fears=11 items, help-seeking=6 items, and symptom effects=4 items) provided the best fit to the data (χ 2 (364, N=602)=681.7, p<0.001; χ 2 /df=1.803; RMSEA=0.037; CFI=0.926). The factor structure was stable, well-fitting, and indicated measurement invariance across groups. DIF analyses revealed no gender-based response bias at the scale level. Results support a revised 3-factor version of the CIAS that can be used with confidence to assess symptoms of HA in school-aged boys and girls. Copyright © 2017 Elsevier Inc. All rights reserved.

Experimental and Theoretical Studies on the Viscosity-Structure Correlation for High Alumina-Silicate Melts

NASA Astrophysics Data System (ADS)

Talapaneni, Trinath; Yedla, Natraj; Pal, Snehanshu; Sarkar, Smarajit

2017-06-01

Blast furnaces are encountering high Alumina (Al2O3 > 25 pct) in the final slag due to the charging of low-grade ores. To study the viscosity behavior of such high alumina slags, synthetic slags are prepared in the laboratory scale by maintaining a chemical composition of Al2O3 (25 to 30 wt pct) CaO/SiO2 ratio (0.8 to 1.6) and MgO (8 to 16 wt pct). A chemical thermodynamic software FactSage 7.0 is used to predict liquidus temperature and viscosity of the above slags. Experimental viscosity measurements are performed above the liquidus temperature in the range of 1748 K to 1848 K (1475 °C to 1575 °C). The viscosity values obtained from FactSage closely fit with the experimental values. The viscosity and the slag structure properties are intent by Fourier Transform Infrared (FTIR) and Raman spectroscopy. It is observed that increase in CaO/SiO2 ratio and MgO content in the slag depolymerizes the silicate structure. This leads to decrease in viscosity and activation energy (167 to 149 kJ/mol) of the slag. Also, an addition of Al2O3 content increases the viscosity of slag by polymerization of alumino-silicate structure and activation energy from 154 to 161 kJ/mol. It is witnessed that the activation energy values obtained from experiment closely fit with the Shankar model based on Arrhenius equation.

Modulation of structural, electrical, and magnetic features with dilute Zr substitution in Bi0.8La0.2Fe1-xZrxO3 system

NASA Astrophysics Data System (ADS)

Usama, Hasan M.; Akter, Ayesha; Zubair, M. A.

2017-12-01

A significant structural modification and enhancement of the electrical and magnetic properties with dilute substitution of Zr (≤1 mol. %) in the Bi0.8La0.2Fe1-xZrxO3 system has been reported. A mixture of rhombohedral and orthorhombic phases was detected in these conventionally sintered ceramics. Transition from a leaky state to an insulating state was observed upon Zr substitution. This is the first time that a drop in the electrical conductivity as large as 6 orders of magnitude for doping as small as 0.25 mol. % in bismuth ferrite systems has been reported. An investigation on the nature of this abrupt transition revealed the dominant role of defects. A proper consideration of possible defect reactions taking place during and after sintering satisfactorily accounts for the observed modulation in the electrical properties. Both AC and DC measurements indicate that, before Zr substitution, p-type hopping conduction prevails with an activation energy as low as ˜0.57 eV, whereas the Zr substitution makes oxide ion migration the central mechanism for conduction with the activation energy of ˜0.96-1.08 eV. In contrast to that, the magnetic properties of the compounds experience a more subtle effect; a gradual modification of saturation magnetization and coercivity with Zr substitution is observed. Curve fitting of the magnetic hysteresis loops not only allowed extraction of three separate contributions from the magnetic response but also helped to explain the effects of Zr on the magnetic properties. Modifications of structural characteristics and magnetic anisotropy of the samples are believed to be the primary driving force behind the improvement in the magnetic properties.

Covariance Structure Model Fit Testing under Missing Data: An Application of the Supplemented EM Algorithm

ERIC Educational Resources Information Center

Cai, Li; Lee, Taehun

2009-01-01

We apply the Supplemented EM algorithm (Meng & Rubin, 1991) to address a chronic problem with the "two-stage" fitting of covariance structure models in the presence of ignorable missing data: the lack of an asymptotically chi-square distributed goodness-of-fit statistic. We show that the Supplemented EM algorithm provides a…

Residuals and the Residual-Based Statistic for Testing Goodness of Fit of Structural Equation Models

ERIC Educational Resources Information Center

Foldnes, Njal; Foss, Tron; Olsson, Ulf Henning

2012-01-01

The residuals obtained from fitting a structural equation model are crucial ingredients in obtaining chi-square goodness-of-fit statistics for the model. The authors present a didactic discussion of the residuals, obtaining a geometrical interpretation by recognizing the residuals as the result of oblique projections. This sheds light on the…

Design/analysis of the JWST ISIM bonded joints for survivability at cryogenic temperatures

NASA Astrophysics Data System (ADS)

Bartoszyk, Andrew; Johnston, John; Kaprielian, Charles; Kuhn, Jonathan; Kunt, Cengiz; Rodini, Benjamin; Young, Daniel

2005-08-01

A major design and analysis challenge for the JWST ISIM structure is thermal survivability of metal/composite adhesively bonded joints at the cryogenic temperature of 30K (-405°F). Current bonded joint concepts include internal invar plug fittings, external saddle titanium/invar fittings and composite gusset/clip joints all bonded to hybrid composite tubes (75mm square) made with M55J/954-6 and T300/954-6 prepregs. Analytical experience and design work done on metal/composite bonded joints at temperatures below that of liquid nitrogen are limited and important analysis tools, material properties, and failure criteria for composites at cryogenic temperatures are sparse in the literature. Increasing this challenge is the difficulty in testing for these required tools and properties at cryogenic temperatures. To gain confidence in analyzing and designing the ISIM joints, a comprehensive joint development test program has been planned and is currently running. The test program is designed to produce required analytical tools and develop a composite failure criterion for bonded joint strengths at cryogenic temperatures. Finite element analysis is used to design simple test coupons that simulate anticipated stress states in the flight joints; subsequently, the test results are used to correlate the analysis technique for the final design of the bonded joints. In this work, we present an overview of the analysis and test methodology, current results, and working joint designs based on developed techniques and properties.

Structural properties of pressure-induced structural phase transition of Si-doped GaAs by angular-dispersive X-ray diffraction

NASA Astrophysics Data System (ADS)

Lin, Kung-Liang; Lin, Chih-Ming; Lin, Yu-Sheng; Jian, Sheng-Rui; Liao, Yen-Fa; Chuang, Yu-Chun; Wang, Chuan-Sheng; Juang, Jenh-Yih

2016-02-01

Pressure-induced phase transitions in n-type silicon-doped gallium arsenide (GaAs:Si ) at ambient temperature were investigated by using angular-dispersive X-ray diffraction (ADXRD) under high pressure up to around 18.6 (1) GPa, with a 4:1 (in volume ratio) methanol-ethanol mixture as the pressure-transmitting medium. In situ ADXRD measurements revealed that n-type GaAs:Si starts to transform from zinc- blende structure to an orthorhombic structure [GaAs-II phase], space group Pmm2, at 16.4 (1) GPa. In contrast to previous studies of pure GaAs under pressure, our results show no evidence of structural transition to Fmmm or Cmcm phase. The fitting of volume compression data to the third-order Birch-Murnaghan equation of state yielded that the zero-pressure isothermal bulk moduli and the first-pressure derivatives were 75 (3) GPa and 6.4 (9) for the B3 phase, respectively. After decompressing to the ambient pressure, the GaAs:Si appears to revert to the B3 phase completely. By fitting to the empirical relations, the Knoop microhardness numbers are between H PK = 6.21 and H A = 5.85, respectively, which are substantially smaller than the values of 7-7.5 for pure GaAs reported previously. A discontinuous drop in the pressure-dependent lattice parameter, N- N distances, and V/ V 0 was observed at a pressure of 11.5 (1) GPa, which was tentatively attributed to the pressure-induced dislocation activities in the crystal grown by vertical gradient freeze method.

Finite element model updating of multi-span steel-arch-steel-girder bridges based on ambient vibrations

NASA Astrophysics Data System (ADS)

Hou, Tsung-Chin; Gao, Wei-Yuan; Chang, Chia-Sheng; Zhu, Guan-Rong; Su, Yu-Min

2017-04-01

The three-span steel-arch-steel-girder Jiaxian Bridge was newly constructed in 2010 to replace the former one that has been destroyed by Typhoon Sinlaku (2008, Taiwan). It was designed and built to continue the domestic service requirement, as well as to improve the tourism business of the Kaohsiung city government, Taiwan. This study aimed at establishing the baseline model of Jiaxian Bridge for hazardous scenario simulation such as typhoons, floods and earthquakes. Necessities of these precaution works were attributed to the inherent vulnerability of the sites: near fault and river cross. The uncalibrated baseline bridge model was built with structural finite element in accordance with the blueprints. Ambient vibration measurements were performed repeatedly to acquire the elastic dynamic characteristics of the bridge structure. Two frequency domain system identification algorithms were employed to extract the measured operational modal parameters. Modal shapes, frequencies, and modal assurance criteria (MAC) were configured as the fitting targets so as to calibrate/update the structural parameters of the baseline model. It has been recognized that different types of structural parameters contribute distinguishably to the fitting targets, as this study has similarly explored. For steel-arch-steel-girder bridges in particular this case, joint rigidity of the steel components was found to be dominant while material properties and section geometries relatively minor. The updated model was capable of providing more rational elastic responses of the bridge superstructure under normal service conditions as well as hazardous scenarios, and can be used for manage the health conditions of the bridge structure.

The privileged spectrum of cnoidal ion holes and its extension by imperfect ion trapping

NASA Astrophysics Data System (ADS)

Schamel, Hans; Das, Nilakshi; Borah, Prathana

2018-01-01

The fundamental properties of nonlinear ion hole modes propagating in current-driven collisionless plasmas are derived. Making use of Schamel's alternative method their spatial structure ϕ (x) and phase velocities u0 are analyzed and found to depend crucially on the used trapped ion distribution fit. A regular fit represents a continuous spectrum, which is called privileged or perfect since it yields a definite u0 and appears most realistic. A singular fit, on the other hand, involving jumps and moderate slope singularities at the separatrix, does reveal further classes of hole equilibria at the cost, however, of a well-defined u0. This explains why Bernstein, Greene, Kruskal (BGK)-solutions of the Vlasov-Poisson system, exhibiting a strong slope singularity of their derived trapped particle distribution, can principally not provide definite u0 s. The nonlinear dispersion relation (or u0) of privileged ion holes, on the other hand, is equivalent with that of cnoidal electron holes, i.e. in addition to the ordinary ion acoustic branch there exists a correspondence to the "Langmuir" branch and to the multiple "slow electron acoustic" branches, reflecting different trapping scenarios.

Testing the psychometric properties of the Environmental Attitudes Inventory on undergraduate students in the Arab context: A test-retest approach.

PubMed

AlMenhali, Entesar Ali; Khalid, Khalizani; Iyanna, Shilpa

2018-01-01

The Environmental Attitudes Inventory (EAI) was developed to evaluate the multidimensional nature of environmental attitudes; however, it is based on a dataset from outside the Arab context. This study reinvestigated the construct validity of the EAI with a new dataset and confirmed the feasibility of applying it in the Arab context. One hundred and forty-eight subjects in Study 1 and 130 in Study 2 provided valid responses. An exploratory factor analysis (EFA) was used to extract a new factor structure in Study 1, and confirmatory factor analysis (CFA) was performed in Study 2. Both studies generated a seven-factor model, and the model fit was discussed for both the studies. Study 2 exhibited satisfactory model fit indices compared to Study 1. Factor loading values of a few items in Study 1 affected the reliability values and average variance extracted values, which demonstrated low discriminant validity. Based on the results of the EFA and CFA, this study showed sufficient model fit and suggested the feasibility of applying the EAI in the Arab context with a good construct validity and internal consistency.

Testing the psychometric properties of the Environmental Attitudes Inventory on undergraduate students in the Arab context: A test-retest approach

PubMed Central

2018-01-01

The Environmental Attitudes Inventory (EAI) was developed to evaluate the multidimensional nature of environmental attitudes; however, it is based on a dataset from outside the Arab context. This study reinvestigated the construct validity of the EAI with a new dataset and confirmed the feasibility of applying it in the Arab context. One hundred and forty-eight subjects in Study 1 and 130 in Study 2 provided valid responses. An exploratory factor analysis (EFA) was used to extract a new factor structure in Study 1, and confirmatory factor analysis (CFA) was performed in Study 2. Both studies generated a seven-factor model, and the model fit was discussed for both the studies. Study 2 exhibited satisfactory model fit indices compared to Study 1. Factor loading values of a few items in Study 1 affected the reliability values and average variance extracted values, which demonstrated low discriminant validity. Based on the results of the EFA and CFA, this study showed sufficient model fit and suggested the feasibility of applying the EAI in the Arab context with a good construct validity and internal consistency. PMID:29758021

Effect of host species on the topography of fitness landscape for a plant RNA virus.

PubMed

Cervera, Héctor; Lalić, Jasna; Elena, Santiago F

2016-08-31

Adaptive fitness landscapes are a fundamental concept in evolutionary biology that relate the genotype of individuals with their fitness. At the end, the evolutionary fate of evolving populations depends on the topography of the landscape, that is, the number of accessible mutational pathways and of possible fitness peaks (i.e, adaptive solutions). For long time, fitness landscapes were only theoretical constructions due to a lack of precise information on the mapping between genotypes and phenotypes. In recent years, however, efforts have been devoted to characterize the properties of empirical fitness landscapes for individual proteins or for microbes adapting to artificial environments. In a previous study, we had characterized the properties of the empirical fitness landscape defined by the first five mutations fixed during adaptation of tobacco etch potyvirus (TEV) to a new experimental host, Arabidopsis thaliana Here we evaluate the topography of this landscape in the ancestral host Nicotiana tabacum Comparing the topographies of the landscape in the two hosts, we found that some features remain similar, such as the existence of fitness holes and the prevalence of epistasis, including cases of sign and of reciprocal sign that create rugged, uncorrelated and highly random topographies. However, we also observed significant differences in the fine-grained details among both landscapes due to changes in the fitness and epistatic interactions of some genotypes. Our results support the idea that not only fitness tradeoffs between hosts but also topographical incongruences among fitness landscapes in alternative hosts may contribute to virus specialization. Despite its importance for understanding virus' evolutionary dynamics, very little is known about the topography of virus adaptive fitness landscapes and even less is known about the effect that different host species and environmental conditions may have of this topography. To bring this gap, we have evaluated the topography of a small fitness landscape formed by all genotypes that result from every possible combination of the five mutations fixed during adaptation of TEV to its novel host A. thaliana To assess the effect that host species may have on this topography, we evaluated the fitness of every genotype both in the ancestral and novel hosts. We found both landscapes share some macroscopic properties such as the existence of holes and being highly rugged and uncorrelated, yet they differ in microscopic details due to changes in the magnitude and sign of fitness and epistatic effects. Copyright © 2016, American Society for Microbiology. All Rights Reserved.

Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations.

PubMed

Golze, Dorothea; Iannuzzi, Marcella; Hutter, Jürg

2017-05-09

A local resolution-of-the-identity (LRI) approach is introduced in combination with the Gaussian and plane waves (GPW) scheme to enable large-scale Kohn-Sham density functional theory calculations. In GPW, the computational bottleneck is typically the description of the total charge density on real-space grids. Introducing the LRI approximation, the linear scaling of the GPW approach with respect to system size is retained, while the prefactor for the grid operations is reduced. The density fitting is an O(N) scaling process implemented by approximating the atomic pair densities by an expansion in one-center fit functions. The computational cost for the grid-based operations becomes negligible in LRIGPW. The self-consistent field iteration is up to 30 times faster for periodic systems dependent on the symmetry of the simulation cell and on the density of grid points. However, due to the overhead introduced by the local density fitting, single point calculations and complete molecular dynamics steps, including the calculation of the forces, are effectively accelerated by up to a factor of ∼10. The accuracy of LRIGPW is assessed for different systems and properties, showing that total energies, reaction energies, intramolecular and intermolecular structure parameters are well reproduced. LRIGPW yields also high quality results for extended condensed phase systems such as liquid water, ice XV, and molecular crystals.

A Systematic Survey of an Intragenic Epistatic Landscape

PubMed Central

Bank, Claudia; Hietpas, Ryan T.; Jensen, Jeffrey D.; Bolon, Daniel N.A.

2015-01-01

Mutations are the source of evolutionary variation. The interactions of multiple mutations can have important effects on fitness and evolutionary trajectories. We have recently described the distribution of fitness effects of all single mutations for a nine-amino-acid region of yeast Hsp90 (Hsp82) implicated in substrate binding. Here, we report and discuss the distribution of intragenic epistatic effects within this region in seven Hsp90 point mutant backgrounds of neutral to slightly deleterious effect, resulting in an analysis of more than 1,000 double mutants. We find negative epistasis between substitutions to be common, and positive epistasis to be rare—resulting in a pattern that indicates a drastic change in the distribution of fitness effects one step away from the wild type. This can be well explained by a concave relationship between phenotype and genotype (i.e., a concave shape of the local fitness landscape), suggesting mutational robustness intrinsic to the local sequence space. Structural analyses indicate that, in this region, epistatic effects are most pronounced when a solvent-inaccessible position is involved in the interaction. In contrast, all 18 observations of positive epistasis involved at least one mutation at a solvent-exposed position. By combining the analysis of evolutionary and biophysical properties of an epistatic landscape, these results contribute to a more detailed understanding of the complexity of protein evolution. PMID:25371431

The Thai version of the PSS-10: An Investigation of its psychometric properties.

PubMed

Wongpakaran, Nahathai; Wongpakaran, Tinakon

2010-06-12

Among the stress instruments that measure the degree to which life events are perceived as stressful, the Perceived Stress Scale (PSS) is widely used. The goal of this study was to examine the psychometric properties of a Thai version of the PSS-10 (T-PSS-10) with a clinical and non-clinical sample. Internal consistency, test-retest reliability, concurrent validity, and the factorial structure of the scale were tested. A total sample of 479 adult participants was recruited for the study: 368 medical students and 111 patients from two hospitals in Northern Thailand. The T-PSS-10 was used along with the Thai version of State Trait Anxiety Inventory (STAI), the Thai Version of the Rosenberg Self-Esteem Scale (RSES), and the Thai Depression Inventory (TDI). Exploratory Factor Analysis (EFA) yielded 2 factors with eigenvalues of 5.05 and 1.60, accounting for 66 percent of variance. Factor 1 consisted of 6 items representing "stress"; whereas Factor 2 consisted of 4 items representing "control". The item loadings ranged from 0.547 to 0.881. Investigation of the fit indices associated with Maximum Likelihood (ML) estimation revealed that the two-factor solution was adequate [chi2 = 35.035 (df = 26, N = 368, p < 0.111)]; Goodness-of-Fit Index (GFI) = 0.981; Root Mean Square Residual (RMR) = 0.022; Standardized Root Mean square Residual (SRMR) = 0.037, Comparative Fit Index (CFI) = 0.989; Normed Fit Index (NFI) = 0.96, Non-Normed Fit Index (NNFI) = 0.981, Root Mean Square Error of Approximation (RMSEA) = 0.031. It was found that the T-PSS-10 had a significant positive correlation with the STAI (r = 0.60, p < 0.0001), and the TDI (r = 0.55, p < 0.0001); and was significantly negatively correlated with the RSES (r = -0.46, p < 0.0001, N = 368). The overall Cronbach's alpha was 0.85. The ICC was 0.82 (95% CI, 0.72 and 0.88) at 4 week-retest reliability. The Thai version of the PSS-10 demonstrated excellent goodness-of-fit for the two factor solution model, as well as good reliability and validity for estimating the level of stress perception with a Thai population. Limitations of the study are discussed.

41 CFR 109-45.302-50 - Sales to DOE employees and designated contractor employees.

Code of Federal Regulations, 2010 CFR

2010-07-01

... Management Federal Property Management Regulations System (Continued) DEPARTMENT OF ENERGY PROPERTY... otherwise unusable special, fitted clothing and other articles of personal property, acquired for the...

41 CFR 109-45.302-50 - Sales to DOE employees and designated contractor employees.

Code of Federal Regulations, 2011 CFR

2011-01-01

... Management Federal Property Management Regulations System (Continued) DEPARTMENT OF ENERGY PROPERTY... otherwise unusable special, fitted clothing and other articles of personal property, acquired for the...

A novel ultrasonic NDE for shrink fit welded structures using interface waves.

PubMed

Lee, Jaesun; Park, Junpil; Cho, Younho

2016-05-01

Reactor vessel inspection is a critical part of safety maintenance in a nuclear power plant. The inspection of shrink fit welded structures in a reactor nozzle can be a challenging task due to the complicated geometry. Nozzle inspection using pseudo interface waves allows us to inspect the nozzle from outside of the nuclear reactor. In this study, layered concentric pipes were manufactured with perfect shrink fit conditions using stainless steel 316. The displacement distributions were calculated with boundary conditions for a shrink fit welded structure. A multi-transducer guided wave phased array system was employed to monitor the welding quality of the nozzle end at a distance from a fixed position. The complicated geometry of a shrink fit welded structure can be overcome by using the pseudo interface waves in identifying the location and size of defects. The experimental results demonstrate the feasibility of detecting weld delamination and defects. Copyright © 2016 Elsevier B.V. All rights reserved.

Calibrating White Dwarf Asteroseismic Fitting Techniques

NASA Astrophysics Data System (ADS)

Castanheira, B. G.; Romero, A. D.; Bischoff-Kim, A.

2017-03-01

The main goal of looking for intrinsic variability in stars is the unique opportunity to study their internal structure. Once we have extracted independent modes from the data, it appears to be a simple matter of comparing the period spectrum with those from theoretical model grids to learn the inner structure of that star. However, asteroseismology is much more complicated than this simple description. We must account not only for observational uncertainties in period determination, but most importantly for the limitations of the model grids, coming from the uncertainties in the constitutive physics, and of the fitting techniques. In this work, we will discuss results of numerical experiments where we used different independently calculated model grids (white dwarf cooling models WDEC and fully evolutionary LPCODE-PUL) and fitting techniques to fit synthetic stars. The advantage of using synthetic stars is that we know the details of their interior structure so we can assess how well our models and fitting techniques are able to the recover the interior structure, as well as the stellar parameters.

Psychometric properties of the Parenting Stress Index with parents of children with autistic disorder.

PubMed

Dardas, L A; Ahmad, M M

2014-06-01

The purpose of this study was to examine the psychometric properties and the theoretical structure of the Parenting Stress Index-short form (PSI-SF) with Jordanian parents of children with autistic disorder. Using a cross-sectional design for data collection, the convenience sample of the study was composed of 184 Jordanian parents of children with autistic disorder. The factor structure for the PSI-SF was examined using confirmatory and exploratory factor analyses. We found that the modified three-factor model (30 items) fits the data significantly better than the 36-item model. The results showed that the 12 items of the Parental Distress sub-scale support the original scale structure. However, items in the Parent-Child Dysfunctional Interaction and Difficult Child sub-scales did not show stability in their structure. The results in this study showed that the PSI-SF in its 30-item model has endorsed the necessary validity of the scale with parents of children with autistic disorder. The study provides information on the effects of Arab culture on the validity of PSI-SF. It is recommended to use the new factors structure of the PSI-SF with the 30 items in the studies that intend to examine the stress among parents with children with autistic disorder in the Arab world. © 2013 MENCAP and International Association of the Scientific Study of Intellectual and Developmental Disabilities and John Wiley & Sons Ltd.

Validation of the French version of the Hospital Survey on Patient Safety Culture questionnaire.

PubMed

Occelli, P; Quenon, J-L; Kret, M; Domecq, S; Delaperche, F; Claverie, O; Castets-Fontaine, B; Amalberti, R; Auroy, Y; Parneix, P; Michel, P

2013-09-01

To assess the psychometric properties of the French version of the Hospital Survey on Patient Safety Culture questionnaire (HSOPSC) and study the hierarchical structure of the measured dimensions. Cross-sectional survey of the safety culture. 18 acute care units of seven hospitals in South-western France. Full- and part-time healthcare providers who worked in the units. None. Item responses measured with 5-point agreement or frequency scales. Data analyses A principal component analysis was used to identify the emerging components. Two structural equation modeling methods [LInear Structural RELations (LISREL) and Partial Least Square (PLS)] were used to verify the model and to study the relative importance of the dimensions. Internal consistency of the retained dimensions was studied. A test-retest was performed to assess reproducibility of the items. Overall response rate was 77% (n = 401). A structure in 40 items grouped in 10 dimensions was proposed. The LISREL approach showed acceptable data fit of the proposed structure. The PLS approach indicated that three dimensions had the most impact on the safety culture: 'Supervisor/manager expectations & actions promoting safety' 'Organizational learning-continuous improvement' and 'Overall perceptions of safety'. Internal consistency was above 0.70 for six dimensions. Reproducibility was considered good for four items. The French HSOPSC questionnaire showed acceptable psychometric properties. Classification of the dimensions should guide future development of safety culture improving action plans.

Modeling single molecule junction mechanics as a probe of interface bonding

NASA Astrophysics Data System (ADS)

Hybertsen, Mark S.

2017-03-01

Using the atomic force microscope based break junction approach, applicable to metal point contacts and single molecule junctions, measurements can be repeated thousands of times resulting in rich data sets characterizing the properties of an ensemble of nanoscale junction structures. This paper focuses on the relationship between the measured force extension characteristics including bond rupture and the properties of the interface bonds in the junction. A set of exemplary model junction structures has been analyzed using density functional theory based calculations to simulate the adiabatic potential surface that governs the junction elongation. The junction structures include representative molecules that bond to the electrodes through amine, methylsulfide, and pyridine links. The force extension characteristics are shown to be most effectively analyzed in a scaled form with maximum sustainable force and the distance between the force zero and force maximum as scale factors. Widely used, two parameter models for chemical bond potential energy versus bond length are found to be nearly identical in scaled form. Furthermore, they fit well to the present calculations of N-Au and S-Au donor-acceptor bonds, provided no other degrees of freedom are allowed to relax. Examination of the reduced problem of a single interface, but including relaxation of atoms proximal to the interface bond, shows that a single-bond potential form renormalized by an effective harmonic potential in series fits well to the calculated results. This allows relatively accurate extraction of the interface bond energy. Analysis of full junction models shows cooperative effects that go beyond the mechanical series inclusion of the second bond in the junction, the spectator bond that does not rupture. Calculations for a series of diaminoalkanes as a function of molecule length indicate that the most important cooperative effect is due to the interactions between the dipoles induced by the donor-acceptor bond formation at the junction interfaces. The force extension characteristic of longer molecules such as diaminooctane, where the dipole interaction effects drop to a negligible level, accurately fit to the renormalized single-bond potential form. The results suggest that measured force extension characteristics for single molecule junctions could be analyzed with a modified potential form that accounts for the energy stored in deformable mechanical components in series.

Modeling single molecule junction mechanics as a probe of interface bonding

DOE PAGES

Hybertsen, Mark S.

2017-03-07

Using the atomic force microscope based break junction approach, applicable to metal point contacts and single molecule junctions, measurements can be repeated thousands of times resulting in rich data sets characterizing the properties of an ensemble of nanoscale junction structures. This paper focuses on the relationship between the measured force extension characteristics including bond rupture and the properties of the interface bonds in the junction. We analyzed a set of exemplary model junction structures using density functional theory based calculations to simulate the adiabatic potential surface that governs the junction elongation. The junction structures include representative molecules that bond tomore » the electrodes through amine, methylsulfide, and pyridine links. The force extension characteristics are shown to be most effectively analyzed in a scaled form with maximum sustainable force and the distance between the force zero and force maximum as scale factors. Widely used, two parameter models for chemical bond potential energy versus bond length are found to be nearly identical in scaled form. Furthermore, they fit well to the present calculations of N–Au and S–Au donor-acceptor bonds, provided no other degrees of freedom are allowed to relax. Examination of the reduced problem of a single interface, but including relaxation of atoms proximal to the interface bond, shows that a single-bond potential form renormalized by an effective harmonic potential in series fits well to the calculated results. This, then, allows relatively accurate extraction of the interface bond energy. Analysis of full junction models shows cooperative effects that go beyond the mechanical series inclusion of the second bond in the junction, the spectator bond that does not rupture. Calculations for a series of diaminoalkanes as a function of molecule length indicate that the most important cooperative effect is due to the interactions between the dipoles induced by the donor-acceptor bond formation at the junction interfaces. The force extension characteristic of longer molecules such as diaminooctane, where the dipole interaction effects drop to a negligible level, accurately fit to the renormalized single-bond potential form. Our results suggest that measured force extension characteristics for single molecule junctions could be analyzed with a modified potential form that accounts for the energy stored in deformable mechanical components in series.« less

Modeling single molecule junction mechanics as a probe of interface bonding

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

Hybertsen, Mark S.

Using the atomic force microscope based break junction approach, applicable to metal point contacts and single molecule junctions, measurements can be repeated thousands of times resulting in rich data sets characterizing the properties of an ensemble of nanoscale junction structures. This paper focuses on the relationship between the measured force extension characteristics including bond rupture and the properties of the interface bonds in the junction. We analyzed a set of exemplary model junction structures using density functional theory based calculations to simulate the adiabatic potential surface that governs the junction elongation. The junction structures include representative molecules that bond tomore » the electrodes through amine, methylsulfide, and pyridine links. The force extension characteristics are shown to be most effectively analyzed in a scaled form with maximum sustainable force and the distance between the force zero and force maximum as scale factors. Widely used, two parameter models for chemical bond potential energy versus bond length are found to be nearly identical in scaled form. Furthermore, they fit well to the present calculations of N–Au and S–Au donor-acceptor bonds, provided no other degrees of freedom are allowed to relax. Examination of the reduced problem of a single interface, but including relaxation of atoms proximal to the interface bond, shows that a single-bond potential form renormalized by an effective harmonic potential in series fits well to the calculated results. This, then, allows relatively accurate extraction of the interface bond energy. Analysis of full junction models shows cooperative effects that go beyond the mechanical series inclusion of the second bond in the junction, the spectator bond that does not rupture. Calculations for a series of diaminoalkanes as a function of molecule length indicate that the most important cooperative effect is due to the interactions between the dipoles induced by the donor-acceptor bond formation at the junction interfaces. The force extension characteristic of longer molecules such as diaminooctane, where the dipole interaction effects drop to a negligible level, accurately fit to the renormalized single-bond potential form. Our results suggest that measured force extension characteristics for single molecule junctions could be analyzed with a modified potential form that accounts for the energy stored in deformable mechanical components in series.« less

Influence of nonmagnetic Al ions on magnetoresistance of double-perovskite Sr2Fe1-xAlxMoO6 (0<=x<=0.30)

NASA Astrophysics Data System (ADS)

Sui, Yu; Wang, Xianjie; Cheng, Jinguang; Liu, Zhiguo; Miao, Jipeng; Huang, Xiqiang; Lu, Zhe; Qian, Zhengnan; Su, Wenhui; Tang, Jinke; Ong, C. K.

2005-09-01

The structural, magnetic, and magnetoresistance properties of the double-perovskite series Sr2Fe1-xAlxMoO6 (0<=x<=0.30) were systematically investigated in order to clarify the influence of nonmagnetic Al ions on the magnetoresistance. The structural refinements of these samples show that the degree of cationic order increases gradually from 88.5% for x=0 to 92% for x=0.30 without any change in the crystal structure. The magnetization measurements reveal that the substitution of nonmagnetic Al ion for Fe ion enhances the magnetic moment per Fe ion significantly. In addition, the magnetic-field dependence of magnetization and magnetoresistance of these Sr2Fe1-xAlxMoO6 samples were all fitted excellently by taking into account the contributions from ferromagnetic-coupled Fe-O-Mo region and nonferromagnetic-coupled regions. The fitting results indicate that the low-field magnetoresistance can be greatly enhanced due to the separation of the cationic-ordered Fe-O-Mo regions by the paramagnetic Mo-O-Al-O-Mo chains introduced through Al doping. Furthermore, doping nonmagnetic Al ions also suppress the formation of antiferromagnetic Fe-O-Fe antiphase boundaries, and then lead to the improvement of cation ordering and the reduction of magnetoresistance under high field.

TheInternational Index of Erectile Function (IIEF-15): psychometric properties of the Portuguese version.

PubMed

Quinta Gomes, Ana Luísa; Nobre, Pedro

2012-01-01

The International Index of Erectile Function (IIEF) is a brief, reliable, and multidimensional scale for assessing sexual function in men in both research and clinical trials. The objective of the present study was to determine the psychometric properties of the Portuguese version of the IIEF. A total of 1,363 Portuguese men participated in this study (a clinical sample of 37 men and a community sample of 1,326 men). All participants completed a questionnaire regarding demographic information and the IIEF. Principal component analysis using varimax rotation indicated a two-factor structure explaining approximately 55% of the total variance (one factor encompassing erection and orgasmic function domains of the original IIEF, and a second factor corresponding to sexual desire, intercourse, and overall satisfaction). The differentiated factor structure with five separate domains of sexual function was not replicated in the Portuguese version. The two-factor model and the original five-factor model of male sexual function were assessed with confirmatory factor analysis (CFA), and overall acceptable fits were demonstrated for both models. However, despite a non-optimal performance, CFA provided a better support for the five-factor solution as the model that best fitted the data. An important lack of discriminant validity evidenced by high intercorrelations among dimensions was detected in both models, suggesting a substantial overlap among factors. Reliability studies showed good internal consistency for the five subscales, and test-retest reliability analysis supported the stability of the measure over time. Discriminant validity confirmed the ability of both subscales to differentiate men with erectile dysfunction from matched controls. Results suggested that the Portuguese version of the IIEF has adequate psychometric properties, and its use is recommended for clinical and research purposes. Further studies are needed in order to elucidate the association among dimensions of male sexual function and, ultimately, to offer a clearer conceptualization of male's sexual response. © 2011 International Society for Sexual Medicine.

Cross-cultural adaptation of the Health Education Impact Questionnaire: experimental study showed expert committee, not back-translation, added value.

PubMed

Epstein, Jonathan; Osborne, Richard H; Elsworth, Gerald R; Beaton, Dorcas E; Guillemin, Francis

2015-04-01

To assess the contribution of back-translation and expert committee to the content and psychometric properties of a translated multidimensional questionnaire. Recommendations for questionnaire translation include back-translation and expert committee, but their contribution to measurement properties is unknown. Four English to French translations of the Health Education Impact Questionnaire were generated with and without committee or back-translation. Face validity, acceptability, and structural properties were compared after random assignment to people with rheumatoid arthritis (N = 1,168), chronic renal failure (N = 2,368), and diabetes (N = 538). For face validity, 15 bilingual people compared translations quality with the original. Psychometric properties were examined using confirmatory factor analysis (metric and scalar invariance) and item response theory. Qualitatively, there were five types of translation errors: style, intensity, frequency/time frame, breadth, and meaning. Bilingual assessors ranked best the translations with committee (P = 0.0026). All translations had good structural properties (root mean square error of approximation <0.05; comparative fit index [CFI], ≥0.899; and Tucker-Lewis index, ≥0.889). Full measurement invariance was observed between translations (ΔCFI ≤ 0.01) with metric invariance between translations and original (lowest ΔCFI = 0.022 between fully constrained models and models with free intercepts). Item characteristic curve analyses revealed no significant differences. This is the first experimental evidence that back-translation has moderate impact, whereas expert committee helps to ensure accurate content. Copyright © 2015 Elsevier Inc. All rights reserved.

Measurement properties of the Patient-Rated Wrist and Hand Evaluation: Rasch analysis of responses from a traumatic hand injury population.

PubMed

Packham, Tara; MacDermid, Joy C

2013-01-01

The Patient-Rated Wrist and Hand Evaluation (PRWHE) is a self-reported assessment of pain and disability to evaluate outcome after hand injuries. Rasch analysis is an alternative strategy for examining the psychometric properties of a measurement scale based in item response theory, rather than classical test theory. This study used Rasch analysis to examine the content, scoring and measurement properties of the PRWHE. PRWHE scores (n = 264) from persons with a traumatic injury or reconstructive surgery to one hand were collected from an outpatient hand rehabilitation facility. Rasch analysis was conducted to assess how the PRWHE fit the Rasch model, confirms the scaling structure of the pain and disability subscales, and identifies any areas of bias from differential item functioning. Rasch analysis of the PRWHE supports internal consistency of the scale (α = 0.96) and reliability (as measured by the person separation index) of 0.95. While gender, age, diagnosis, and duration since injury all systematically influenced how people scored the PRWHE, hand dominance and affected side did not. Rasch analysis supported a 3 subscale structure (pain, specific activities and usual activities) rather than the current divisions of pain and disability. Initial examination of the PRWHE indicates the psychometric properties of consistency, reliability and responsiveness previously tested by classical methods are further supported by Rasch analysis. It also suggests the scale structure may be best considered as 3 subscales rather than simply pain and disability. Copyright © 2013 Hanley & Belfus. Published by Elsevier Inc. All rights reserved.

Validating the cross-cultural factor structure and invariance property of the Insomnia Severity Index: evidence based on ordinal EFA and CFA.

PubMed

Chen, Po-Yi; Yang, Chien-Ming; Morin, Charles M

2015-05-01

The purpose of this study is to examine the factor structure of the Insomnia Severity Index (ISI) across samples recruited from different countries. We tried to identify the most appropriate factor model for the ISI and further examined the measurement invariance property of the ISI across samples from different countries. Our analyses included one data set collected from a Taiwanese sample and two data sets obtained from samples in Hong Kong and Canada. The data set collected in Taiwan was analyzed with ordinal exploratory factor analysis (EFA) to obtain the appropriate factor model for the ISI. After that, we conducted a series of confirmatory factor analyses (CFAs), which is a special case of the structural equation model (SEM) that concerns the parameters in the measurement model, to the statistics collected in Canada and Hong Kong. The purposes of these CFA were to cross-validate the result obtained from EFA and further examine the cross-cultural measurement invariance of the ISI. The three-factor model outperforms other models in terms of global fit indices in Taiwan's population. Its external validity is also supported by confirmatory factor analyses. Furthermore, the measurement invariance analyses show that the strong invariance property between the samples from different cultures holds, providing evidence that the ISI results obtained in different cultures are comparable. The factorial validity of the ISI is stable in different populations. More importantly, its invariance property across cultures suggests that the ISI is a valid measure of the insomnia severity construct across countries. Copyright © 2014 Elsevier B.V. All rights reserved.

A Battery Test to Evaluate Life-Time Physical Fitness With Same Test Items.

ERIC Educational Resources Information Center

Meshizuka, Tetsuo

A combination of physical fitness tests designed to be administered to a wide spectrum of the population, male and female, children and adults, is described. Three tests are included in this battery--motor fitness, physical fitness, and sports fitness. The philosophy behind this test structure is that motor fitness tests only measure and indicate…

Strong solutions and instability for the fitness gradient system in evolutionary games between two populations

NASA Astrophysics Data System (ADS)

Xu, Qiuju; Belmonte, Andrew; deForest, Russ; Liu, Chun; Tan, Zhong

2017-04-01

In this paper, we study a fitness gradient system for two populations interacting via a symmetric game. The population dynamics are governed by a conservation law, with a spatial migration flux determined by the fitness. By applying the Galerkin method, we establish the existence, regularity and uniqueness of global solutions to an approximate system, which retains most of the interesting mathematical properties of the original fitness gradient system. Furthermore, we show that a Turing instability occurs for equilibrium states of the fitness gradient system, and its approximations.

Inverse Monte Carlo method in a multilayered tissue model for diffuse reflectance spectroscopy

NASA Astrophysics Data System (ADS)

Fredriksson, Ingemar; Larsson, Marcus; Strömberg, Tomas

2012-04-01

Model based data analysis of diffuse reflectance spectroscopy data enables the estimation of optical and structural tissue parameters. The aim of this study was to present an inverse Monte Carlo method based on spectra from two source-detector distances (0.4 and 1.2 mm), using a multilayered tissue model. The tissue model variables include geometrical properties, light scattering properties, tissue chromophores such as melanin and hemoglobin, oxygen saturation and average vessel diameter. The method utilizes a small set of presimulated Monte Carlo data for combinations of different levels of epidermal thickness and tissue scattering. The path length distributions in the different layers are stored and the effect of the other parameters is added in the post-processing. The accuracy of the method was evaluated using Monte Carlo simulations of tissue-like models containing discrete blood vessels, evaluating blood tissue fraction and oxygenation. It was also compared to a homogeneous model. The multilayer model performed better than the homogeneous model and all tissue parameters significantly improved spectral fitting. Recorded in vivo spectra were fitted well at both distances, which we previously found was not possible with a homogeneous model. No absolute intensity calibration is needed and the algorithm is fast enough for real-time processing.

Psychometric properties of the questionnaire of sociocultural influences on the aesthetic body shape model (CIMEC-26) in female Spanish adolescents.

PubMed

Jorquera, Mercedes; Baños, Rosa María; Cebolla, Ausiàs; Rasal, Paloma; Etchemendy, Ernestina

2012-05-01

The purpose of the present study was to analyse the psychometric properties of the 'Questionnaire of Sociocultural Influences on the Aesthetic Body Shape Model' (CIMEC-26) in a Spanish adolescent population. This questionnaire measures the influence of agents and situations that transmit the current aesthetic model, and assesses environmental influences favouring thinness. The CIMEC-26 was administered to a sample of 4031 female primary and secondary school students ranging in age from 10 to 17 years (M = 14, SD = 1.34). Results suggested that the CIMEC-26 has acceptable internal consistency (α = .93). The oldest group (15-17 years) had the highest scores on all factors and the highest total scores, suggesting greater influence of the aesthetic body shape model and higher vulnerability to social pressure to achieve it. Factor analysis suggested three moderately interrelated components of the scale. Confirmatory factor analysis showed that both the three-factor solution and the original five-factor structure had good fit indices, although the latter showed the best fit. The CIMEC-26 proved to be an effective instrument for research on the social influence on the aesthetic body model in female adolescents. Copyright © 2012 John Wiley & Sons, Ltd and Eating Disorders Association.

Exploration of peptides that fit into the thermally vibrating active site of cathepsin K protease by alternating artificial intelligence and molecular simulation

NASA Astrophysics Data System (ADS)

Nishiyama, Katsuhiko

2017-08-01

Eighteen tripeptides that fit into the thermally vibrating active site of cathepsin K were discovered by alternating artificial intelligence and molecular simulation. The 18 tripeptides fit the active site better than the cysteine protease inhibitor E64, and a better inhibitor of cathepsin K could be designed considering these tripeptides. Among the 18 tripeptides, Phe-Arg-Asp and Tyr-Arg-Asp fit the active site the best and their structural similarity should be considered in the design process. Interesting factors emerged from the structure of the decision tree, and its structural information will guide exploration of potential inhibitor molecules for proteases.

Controlled Synthesis and Magnetic Properties of Uniform Hierarchical Polyhedral α-Fe2O3 Particles

NASA Astrophysics Data System (ADS)

Long, Nguyen Viet; Yang, Yong; Thi, Cao Minh; Phuc, Le Hong; Nogami, Masayuki

2017-06-01

The controlled synthesis of uniform hierarchical polyhedral iron (Fe) micro-/nanoscale oxide particles with the α-Fe2O3 structure is presented. The hierarchical polyhedral iron oxide particles were synthesized by modified polyol methods with sodium borohydride as a powerful and efficient reducing agent. A critical heat treatment process used during the synthesis allowed for the interesting formation of α-Fe2O3 hematite with a micro-/nanoscale structure. The structure and weak ferromagnetism of the α-Fe2O3 particles were investigated by x-ray diffraction with whole pattern fitting and Rietveld refinement, scanning electron microscopy, and by vibrating sample magnetometry. The as-prepared α-Fe2O3 particles and the three dimensional models presented have promising practical applications for energy storage and conversion in batteries, capacitors, and fuel cells, and related spintronic devices and technologies.

Spanish version of the Thought-Action Fusion Questionnaire and its application in eating disorders.

PubMed

Jáuregui-Lobera, I; Santed-Germán, Ma; Bolaños-Ríos, P; Garrido-Casals, O

2013-01-01

The aims of the study were to analyze the psychometric properties of the Spanish version of the Thought-Action Fusion Questionnaire (TAF-SP), as well as to determine its validity by evaluating the relationship of the TAF-SP to different instruments. TWO GROUPS WERE STUDIED: one comprising 146 patients with eating disorders; and another a group of 200 students. THREE FACTORS WERE OBTAINED: TAF-Moral; TAF-Likelihood-others; and TAF-Likelihood-oneself. The internal consistency of the TAF-SP was determined by means of Cronbach's α coefficient, with values ranging between 0.84-0.95. The correlations with other instruments refected adequate validity. The three-factor structure was tested by means of a linear structural equation model, and the structure fit satisfactorily. Differences in TAF-SP scores between the diagnostic subgroups were also analyzed. The TAF-SP meets the psychometric requirements for measuring thought-action fusion and shows adequate internal consistency and validity.

Confirmatory factor analysis and psychometric properties of the Spanish version of the Multidimensional Body-Self Relations Questionnaire-Appearance Scales in early adolescents.

PubMed

Marco, José H; Perpiñá, Conxa; Roncero, María; Botella, Cristina

2017-06-01

The main aim of this study was to confirm the factorial structure of the Spanish version of the Multidimensional Body-Self Relations Questionnaire-Appearance Scales in early adolescents from 12 to 14 years. The sample included 355 participants, 189 girls and 166 boys, with ages ranging from 12 to 14 years old. The original MBSRQ-AS 5-factor structure was confirmed, and the model showed a good fit to the data: Appearance Evaluation, Appearance Orientation, Body Areas Satisfaction, Overweight Preoccupation, and Self-Classified Weight. The internal consistency of the test scores was adequate. Girls had higher score s than boys on Appearance Orientation, Overweight Preoccupation, and Self-Classified Weight, and lower scores on Appearance Evaluation and Body Areas Satisfaction. This study confirms the factor structure of the MBSRQ-AS. Copyright © 2017 Elsevier Ltd. All rights reserved.

An innovative re-centering SMA-lead damper and its application to steel frame structures

NASA Astrophysics Data System (ADS)

Li, Hong-Nan; Liu, Ming-Ming; Fu, Xing

2018-07-01

In this paper, an innovative re-centering damper is presented to reduce the residual deflection of civil structures under strong earthquakes. The schematic diagram of the proposed re-centering SMA-lead damper (RSLD) is provided first. Then the mechanical behaviors of all the sub-components are measured by the testing machine, followed by the proposal of mechanical model of the RSLD. Based on the experimental results, the mechanical model factors for each sub-component are determined by the data fitting method, which is then used to simulate the hysteresis loops of the damper. Meanwhile the experiment of the fabricated RSLD is carried out to study the influence of the loading rate and displacement amplitude on the mechanical properties. Finally, the response analysis of a six-story steel frame structure installed with different damper position configurations is performed, and the results reveal that the proposed RSLD has an outstanding re-centering capacity.

Generalized non-Local Resistance Expression and its Application in F/N/F Spintronic Structure with Graphene Channel

NASA Astrophysics Data System (ADS)

Wei, Huazhou; Fu, Shiwei

We report our work on the spin transport properties in the F/N/F(ferromagnets/normal metal/ferromagnets) spintronic structure from a new theoretical perspective. A significant problem in the field is to explain the inferior measured order of magnitude for spin lifetime. Based on the known non-local resistance formula and the mechanism analysis of spin-flipping within the interfaces between F and N, we analytically derive a broadly applicable new non-local resistance expression and a generalized Hanle curve formula. After employing them in the F/N/F structure under different limits, especially in the case of graphene channel, we find that the fitting from experimental data would yield a longer spin lifetime, which approaches its theoretical predicted value in graphene. The authors acknowledge the financial support by China University of Petroleum-Beijing and the Key Laboratory of Optical Detection Technology for Oil and Gas in this institution.

Identifying mental health issues in detained youth: Testing the structure and invariance of the Massachusetts Youth Screening Inventory-Version 2 (MAYSI-2).

PubMed

Russell, Justin D; Marsee, Monica A; Ryals, John S

2017-06-01

This study examined the factor structure of the Massachusetts Youth Screening Instrument-Version 2 (MAYSI-2), a brief self-report measure designed to flag clinically significant mental health needs among youth entering the juvenile justice system. Participants were 981 detained youth in the southeastern United States (mean age = 14.58 years; SD = 1.28 years; 67.5% male; 71.5% African American). Confirmatory factor analyses showed that a seven-factor model represented a satisfactory solution for the data, similar to previous research. The factor structure fit well across gender, age group, race (Black/White), and offense type (violent/nonviolent). Given the widespread use of the MAYSI-2 in juvenile justice settings, examining its psychometric properties is of key importance. Implications and limitations of the study are discussed. (PsycINFO Database Record (c) 2017 APA, all rights reserved).

Understanding the Global Structure and Evolution of Coronal Mass Ejections in the Solar Wind

NASA Technical Reports Server (NTRS)

Riley, Pete

2004-01-01

This report summarizes the technical progress made during the first six months of the second year of the NASA Living with a Star program contract Understanding the global structure and evolution of coronal mass ejections in the solar wind, between NASA and Science Applications International Corporation, and covers the period November 18, 2003 - May 17,2004. Under this contract SAIC has conducted numerical and data analysis related to fundamental issues concerning the origin, intrinsic properties, global structure, and evolution of coronal mass ejections in the solar wind. During this working period we have focused on a quantitative assessment of 5 flux rope fitting techniques. In the following sections we summarize the main aspects of this work and our proposed investigation plan for the next reporting period. Thus far, our investigation has resulted in 6 refereed scientific publications and we have presented the results at a number of scientific meetings and workshops.

Invasive Plants Rapidly Reshape Soil Properties in a Grassland Ecosystem.

PubMed

Gibbons, Sean M; Lekberg, Ylva; Mummey, Daniel L; Sangwan, Naseer; Ramsey, Philip W; Gilbert, Jack A

2017-01-01

Plant invasions often reduce native plant diversity and increase net primary productivity. Invaded soils appear to differ from surrounding soils in ways that impede restoration of diverse native plant communities. We hypothesize that invader-mediated shifts in edaphic properties reproducibly alter soil microbial community structure and function. Here, we take a holistic approach, characterizing plant, prokaryotic, and fungal communities and soil physicochemical properties in field sites, invasion gradients, and experimental plots for three invasive plant species that cooccur in the Rocky Mountain West. Each invader had a unique impact on soil physicochemical properties. We found that invasions drove shifts in the abundances of specific microbial taxa, while overall belowground community structure and functional potential were fairly constant. Forb invaders were generally enriched in copiotrophic bacteria with higher 16S rRNA gene copy numbers and showed greater microbial carbohydrate and nitrogen metabolic potential. Older invasions had stronger effects on abiotic soil properties, indicative of multiyear successions. Overall, we show that plant invasions are idiosyncratic in their impact on soils and are directly responsible for driving reproducible shifts in the soil environment over multiyear time scales. IMPORTANCE In this study, we show how invasive plant species drive rapid shifts in the soil environment from surrounding native communities. Each of the three plant invaders had different but consistent effects on soils. Thus, there does not appear to be a one-size-fits-all strategy for how plant invaders alter grassland soil environments. This work represents a crucial step toward understanding how invaders might be able to prevent or impair native reestablishment by changing soil biotic and abiotic properties.

Mild degradation processes in ZnO-based varistors: the role of Zn vacancies

NASA Astrophysics Data System (ADS)

Ponce, M. A.; Macchi, C.; Schipani, F.; Aldao, C. M.; Somoza, A.

2015-03-01

The effects of a degradation process on the structural and electrical properties of ZnO-based varistors induced by the application of dc bias voltage were analysed. Capacitance and resistance measurements were carried out to electrically characterize the polycrystalline semiconductor before and after different degrees of mild degradation. Vacancies' changes in the varistors were studied with positron annihilation lifetime spectroscopy. Variations on the potential barrier height and effective doping concentration were determined by fitting the experimental data from impedance spectroscopy measurements. These results indicate two different stages in the degradation process consistent with vacancy-like concentration changes.

Limb-darkening and the structure of the Jovian atmosphere

NASA Technical Reports Server (NTRS)

Newman, W. I.; Sagan, C.

1978-01-01

By observing the transit of various cloud features across the Jovian disk, limb-darkening curves were constructed for three regions in the 4.6 to 5.1 mu cm band. Several models currently employed in describing the radiative or dynamical properties of planetary atmospheres are here examined to understand their implications for limb-darkening. The statistical problem of fitting these models to the observed data is reviewed and methods for applying multiple regression analysis are discussed. Analysis of variance techniques are introduced to test the viability of a given physical process as a cause of the observed limb-darkening.

Xenia Spacecraft Study

NASA Technical Reports Server (NTRS)

Hopkins, Randy

2009-01-01

This slide presentation reviews the proposed design for the Xenia mission spacecraft. The goal of this study is to perform a mission concept study for the mission. Included in this study are: the overall ground rules and assumptions (GR&A), a mission analysis, the configuration, the mass properties, the guidance, Navigation and control, the proposed avionics, the power system, the thermal protection system, the propulsion system, and the proposed structures. Conclusions from the study indicate that the observatory fits within the Falcon 9 mass and volume envelope for launching from Omelek, the pointing, slow slewing, and fast slewing requirements and the thermal requirements are met.

Two Aspects of the Simplex Model: Goodness of Fit to Linear Growth Curve Structures and the Analysis of Mean Trends.

ERIC Educational Resources Information Center

Mandys, Frantisek; Dolan, Conor V.; Molenaar, Peter C. M.

1994-01-01

Studied the conditions under which the quasi-Markov simplex model fits a linear growth curve covariance structure and determined when the model is rejected. Presents a quasi-Markov simplex model with structured means and gives an example. (SLD)

The Specific Analysis of Structural Equation Models

ERIC Educational Resources Information Center

McDonald, Roderick P.

2004-01-01

Conventional structural equation modeling fits a covariance structure implied by the equations of the model. This treatment of the model often gives misleading results because overall goodness of fit tests do not focus on the specific constraints implied by the model. An alternative treatment arising from Pearl's directed acyclic graph theory…

A 2-year follow-up of a lifestyle physical activity versus a structured exercise intervention in older adults.

PubMed

Opdenacker, Joke; Delecluse, Christophe; Boen, Filip

2011-09-01

To evaluate the long-term effects of a lifestyle intervention and a structured exercise intervention on physical fitness and cardiovascular risk factors in older adults. Controlled trial with randomization between the intervention groups. Belgium, Vlaams-Brabant. One hundred eighty-six sedentary but healthy men and women aged 60 to 83. Participants in the lifestyle intervention were stimulated to integrate physical activity into their daily routines and received an individualized home-based program supported by telephone calls. The structured intervention consisted of three weekly supervised sessions in a fitness center. Both interventions lasted 11 months and focused on endurance, strength, flexibility, and postural and balance exercises. Cardiorespiratory fitness, muscular strength, functional performance, blood pressure, and body composition were measured before (pretest), at the end (11 months, posttest), and 1 year after the end (23 months, follow-up) of the interventions. The results from pretest to posttest have already been published. The current study analyzed the results from posttest to follow-up. There was a decrease in cardiorespiratory fitness, muscular fitness, and functional performance from posttest to follow-up in the structured intervention group but not in the control group or the lifestyle intervention group. At 23 months, participants in both groups still showed improvements in cardiorespiratory fitness. In addition, the structured group showed long-term improvements in muscular fitness, whereas the lifestyle group showed long-term improvements in functional performance. No long-term effects were found for blood pressure or body composition. These results highlight the potential of a structured fitness center-based intervention and a home-based lifestyle intervention in the battle against inactivity in older adults. Lifestyle programs are especially valuable because they require fewer resources and less time from health institutions and health practitioners. © 2011, Copyright the Authors. Journal compilation © 2011, The American Geriatrics Society.

Psychometric properties of the Exercise Benefits/Barriers Scale in Mexican elderly women

PubMed Central

Enríquez-Reyna, María Cristina; Cruz-Castruita, Rosa María; Ceballos-Gurrola, Oswaldo; García-Cadena, Cirilo Humberto; Hernández-Cortés, Perla Lizeth; Guevara-Valtier, Milton Carlos

2017-01-01

ABSTRACT Objective: analyze and assess the psychometric properties of the subscales in the Spanish version of the Exercise Benefits/Barriers Scale in an elderly population in the Northeast of Mexico. Method: methodological study. The sample consisted of 329 elderly associated with one of the five public centers for senior citizens in the metropolitan area of Northeast Mexico. The psychometric properties included the assessment of the Cronbach's alpha coefficient, the Kaiser Meyer Olkin coefficient, the inter-item correlation, exploratory and confirmatory factor analysis. Results: in the principal components analysis, two components were identified based on the 43 items in the scale. The item-total correlation coefficient of the exercise benefits subscale was good. Nevertheless, the coefficient for the exercise barriers subscale revealed inconsistencies. The reliability and validity were acceptable. The confirmatory factor analysis revealed that the elimination of items improved the goodness of fit of the baseline scale, without affecting its validity or reliability. Conclusion: the Exercise Benefits/Barriers subscale presented satisfactory psychometric properties for the Mexican context. A 15-item short version is presented with factorial structure, validity and reliability similar to the complete scale. PMID:28591306

Psychometric properties of the Depression Anxiety and Stress Scale-21 in older primary care patients.

PubMed

Gloster, Andrew T; Rhoades, Howard M; Novy, Diane; Klotsche, Jens; Senior, Ashley; Kunik, Mark; Wilson, Nancy; Stanley, Melinda A

2008-10-01

The Depression Anxiety Stress Scale (DASS) was designed to efficiently measure the core symptoms of anxiety and depression and has demonstrated positive psychometric properties in adult samples of anxiety and depression patients and student samples. Despite these findings, the psychometric properties of the DASS remain untested in older adults, for whom the identification of efficient measures of these constructs is especially important. To determine the psychometric properties of the DASS 21-item version in older adults, we analyzed data from 222 medical patients seeking treatment to manage worry. Consistent with younger samples, a three-factor structure best fit the data. Results also indicated good internal consistency, excellent convergent validity, and good discriminative validity, especially for the Depression scale. Receiver operating curve analyses indicated that the DASS-21 predicted the diagnostic presence of generalized anxiety disorder and depression as well as other commonly used measures. These data suggest that the DASS may be used with older adults in lieu of multiple scales designed to measure similar constructs, thereby reducing participant burden and facilitating assessment in settings with limited assessment resources.

Liquid ingress recognition in honeycomb structure by pulsed thermography

NASA Astrophysics Data System (ADS)

Chen, Dapeng; Zeng, Zhi; Tao, Ning; Zhang, Cunlin; Zhang, Zheng

2013-05-01

Pulsed thermography has been proven to be a fast and effective method to detect fluid ingress in aircraft honeycomb structure; however, water and hydraulic oil may have similar appearance in the thermal image sequence. It is meaningful to identify what kind of liquid ingress it is for aircraft maintenance. In this study, honeycomb specimens with glass fiber and aluminum skin are injected different kinds of liquids: water and oil. Pulsed thermography is adopted; a recognition method is proposed to first get the reference curve by linear fitting the beginning of the logarithmic curve, and then an algorithm based on the thermal contrast between liquid and reference is used to recognize what kind of fluid it is by calculating their thermal properties. It is verified with the results of theory and the finite element simulation.

Tracking the ultrafast XUV optical properties of x-ray free-electron-laser heated matter with high-order harmonics

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

Williams, Gareth O.; Künzel, S.; Daboussi, S.

We present measurements of photon absorption by free electrons as a solid is transformed to plasma. A femtosecond x-ray free-electron laser is used to heat a solid, which separates the electron and ion heating time scales. The changes in absorption are measured with an independent probe pulse created through high-order-harmonic generation. We find an increase in electron temperature to have a relatively small impact on absorption, contrary to several predictions, whereas ion heating increases absorption. Here, we compare the data to current theoretical and numerical approaches and find that a smoother electronic structure yields a better fit to the data,more » suggestive of a temperature-dependent electronic structure in warm dense matter.« less

Developing a short measure of organizational justice: a multisample health professionals study.

PubMed

Elovainio, Marko; Heponiemi, Tarja; Kuusio, Hannamaria; Sinervo, Timo; Hintsa, Taina; Aalto, Anna-Mari

2010-11-01

To develop and test the validity of a short version of the original questionnaire measuring organizational justice. The study samples comprised working physicians (N = 2792) and registered nurses (n = 2137) from the Finnish Health Professionals study. Structural equation modelling was applied to test structural validity, using the justice scales. Furthermore, criterion validity was explored with well-being (sleeping problems) and health indicators (psychological distress/self-rated health). The short version of the organizational justice questionnaire (eight items) provides satisfactory psychometric properties (internal consistency, a good model fit of the data). All scales were associated with an increased risk of sleeping problems and psychological distress, indicating satisfactory criterion validity. This short version of the organizational justice questionnaire provides a useful tool for epidemiological studies focused on health-adverse effects of work environment.

[Study on an Exoskeleton Hand Function Training Device].

PubMed

Hu, Xin; Zhang, Ying; Li, Jicai; Yi, Jinhua; Yu, Hongliu; He, Rongrong

2016-02-01

Based on the structure and motion bionic principle of the normal adult fingers, biological characteristics of human hands were analyzed, and a wearable exoskeleton hand function training device for the rehabilitation of stroke patients or patients with hand trauma was designed. This device includes the exoskeleton mechanical structure and the electromyography (EMG) control system. With adjustable mechanism, the device was capable to fit different finger lengths, and by capturing the EMG of the users' contralateral limb, the motion state of the exoskeleton hand was controlled. Then driven by the device, the user's fingers conducting adduction/abduction rehabilitation training was carried out. Finally, the mechanical properties and training effect of the exoskeleton hand were verified through mechanism simulation and the experiments on the experimental prototype of the wearable exoskeleton hand function training device.

Tracking the ultrafast XUV optical properties of x-ray free-electron-laser heated matter with high-order harmonics

DOE PAGES

Williams, Gareth O.; Künzel, S.; Daboussi, S.; ...

2018-02-14

We present measurements of photon absorption by free electrons as a solid is transformed to plasma. A femtosecond x-ray free-electron laser is used to heat a solid, which separates the electron and ion heating time scales. The changes in absorption are measured with an independent probe pulse created through high-order-harmonic generation. We find an increase in electron temperature to have a relatively small impact on absorption, contrary to several predictions, whereas ion heating increases absorption. Here, we compare the data to current theoretical and numerical approaches and find that a smoother electronic structure yields a better fit to the data,more » suggestive of a temperature-dependent electronic structure in warm dense matter.« less

Determination of structure and properties of molecular crystals from first principles.

PubMed

Szalewicz, Krzysztof

2014-11-18

CONSPECTUS: Until recently, it had been impossible to predict structures of molecular crystals just from the knowledge of the chemical formula for the constituent molecule(s). A solution of this problem has been achieved using intermolecular force fields computed from first principles. These fields were developed by calculating interaction energies of molecular dimers and trimers using an ab initio method called symmetry-adapted perturbation theory (SAPT) based on density-functional theory (DFT) description of monomers [SAPT(DFT)]. For clusters containing up to a dozen or so atoms, interaction energies computed using SAPT(DFT) are comparable in accuracy to the results of the best wave function-based methods, whereas the former approach can be applied to systems an order of magnitude larger than the latter. In fact, for monomers with a couple dozen atoms, SAPT(DFT) is about equally time-consuming as the supermolecular DFT approach. To develop a force field, SAPT(DFT) calculations are performed for a large number of dimer and possibly also trimer configurations (grid points in intermolecular coordinates), and the interaction energies are then fitted by analytic functions. The resulting force fields can be used to determine crystal structures and properties by applying them in molecular packing, lattice energy minimization, and molecular dynamics calculations. In this way, some of the first successful determinations of crystal structures were achieved from first principles, with crystal densities and lattice parameters agreeing with experimental values to within about 1%. Crystal properties obtained using similar procedures but empirical force fields fitted to crystal data have typical errors of several percent due to low sensitivity of empirical fits to interactions beyond those of the nearest neighbors. The first-principles approach has additional advantages over the empirical approach for notional crystals and cocrystals since empirical force fields can only be extrapolated to such cases. As an alternative to applying SAPT(DFT) in crystal structure calculations, one can use supermolecular DFT interaction energies combined with scaled dispersion energies computed from simple atom-atom functions, that is, use the so-called DFT+D approach. Whereas the standard DFT methods fail for intermolecular interactions, DFT+D performs reasonably well since the dispersion correction is used not only to provide the missing dispersion contribution but also to fix other deficiencies of DFT. The latter cancellation of errors is unphysical and can be avoided by applying the so-called dispersionless density functional, dlDF. In this case, the dispersion energies are added without any scaling. The dlDF+D method is also one of the best performing DFT+D methods. The SAPT(DFT)-based approach has been applied so far only to crystals with rigid monomers. It can be extended to partly flexible monomers, that is, to monomers with only a few internal coordinates allowed to vary. However, the costs will increase relative to rigid monomer cases since the number of grid points increases exponentially with the number of dimensions. One way around this problem is to construct force fields with approximate couplings between inter- and intramonomer degrees of freedom. Another way is to calculate interaction energies (and possibly forces) "on the fly", i.e., in each step of lattice energy minimization procedure. Such an approach would be prohibitively expensive if it replaced analytic force fields at all stages of the crystal predictions procedure, but it can be used to optimize a few dozen candidate structures determined by other methods.

FragFit: a web-application for interactive modeling of protein segments into cryo-EM density maps.

PubMed

Tiemann, Johanna K S; Rose, Alexander S; Ismer, Jochen; Darvish, Mitra D; Hilal, Tarek; Spahn, Christian M T; Hildebrand, Peter W

2018-05-21

Cryo-electron microscopy (cryo-EM) is a standard method to determine the three-dimensional structures of molecular complexes. However, easy to use tools for modeling of protein segments into cryo-EM maps are sparse. Here, we present the FragFit web-application, a web server for interactive modeling of segments of up to 35 amino acids length into cryo-EM density maps. The fragments are provided by a regularly updated database containing at the moment about 1 billion entries extracted from PDB structures and can be readily integrated into a protein structure. Fragments are selected based on geometric criteria, sequence similarity and fit into a given cryo-EM density map. Web-based molecular visualization with the NGL Viewer allows interactive selection of fragments. The FragFit web-application, accessible at http://proteinformatics.de/FragFit, is free and open to all users, without any login requirements.

14 CFR 31.43 - Fitting factor.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 14 Aeronautics and Space 1 2010-01-01 2010-01-01 false Fitting factor. 31.43 Section 31.43... STANDARDS: MANNED FREE BALLOONS Design Construction § 31.43 Fitting factor. (a) A fitting factor of at least... structure. This factor applies to all parts of the fitting, the means of attachment, and the bearing on the...

A systematical rheological study of polysaccharide from Sophora alopecuroides L. seeds.

PubMed

Wu, Yan; Guo, Rui; Cao, Nannan; Sun, Xiangjun; Sui, Zhongquan; Guo, Qingbin

2018-01-15

The rheological properties of polysaccharide (SAP) from Sophora alopecuroides L. seeds were systematically investigated by fitting different models. The steady flow testing indicated that SAP exhibited shear-thinning behaviors, which were enhanced with increasing concentration and decreasing temperature. This was demonstrated quantitatively by Williamson and Arrhenius models. According to the generalized Morris equation, SAP exhibited random coil conformation with the potential to form weak gel-like network. On the other hand, multiple results of dynamic tests confirmed the viscoelastic properties of SAP, showing oscillatory behaviors between a dilute solution and an elastic gel. Furthermore, SAP solutions were thermorheologically stable without remarkable energetic interactions or structural heterogeneity, since their rheological patterns were successfully applied to Time-temperature superposition (TTS) principle, modified Cole-Cole analysis and Cox-Merz rule. Copyright © 2017 Elsevier Ltd. All rights reserved.

Synthesis of bio-based nanocomposites for controlled release of antimicrobial agents in food packaging

NASA Astrophysics Data System (ADS)

DeGruson, Min Liu

The utilization of bio-based polymers as packaging materials has attracted great attention in both scientific and industrial areas due to the non-renewable and nondegradable nature of synthetic plastic packaging. Polyhydroxyalkanoate (PHA) is a biobased polymer with excellent film-forming and coating properties, but exhibits brittleness, insufficient gas barrier properties, and poor thermal stability. The overall goal of the project was to develop the polyhydroxyalkanoate-based bio-nanocomposite films modified by antimicrobial agents with improved mechanical and gas barrier properties, along with a controlled release rate of antimicrobial agents for the inhibition of foodborne pathogens and fungi in food. The ability for antimicrobial agents to intercalate into layered double hydroxides depended on the nature of the antimicrobial agents, such as size, spatial structure, and polarity, etc. Benzoate and gallate anions were successfully intercalated into LDH in the present study and different amounts of benzoate anion were loaded into LDH under different reaction conditions. Incorporation of nanoparticles showed no significant effect on mechanical properties of polyhydroxybutyrate (PHB) films, however, significantly increased the tensile strength and elongation at break of polyhydroxybutyrate-co-valerate (PHBV) films. The effects of type and concentration of LDH nanoparticles (unmodified LDH and LDH modified by sodium benzoate and sodium gallate) on structure and properties of PHBV films were then studied. The arrangement of LDH in the bio-nanocomposite matrices ranged from exfoliated to phase-separated depending on the type and concentration of LDH nanoparticles. Intercalated or partially exfoliated structures were obtained using modified LDH, however, only phase-separated structures were formed using unmodified LDH. The mechanical (tensile strength and elongation at break) and thermo-mechanical (storage modulus) properties were significantly improved with low concentrations of nanoparticles incorporated into the polymer. The incorporation of LDH modified by sodium benzoate further improved the mechanical properties in comparison with unmodified LDH, which may be due to the increased compatibility between PHBV and nanoparticles and the larger basal distance between nanolayers after modification. The concentration of benzoate anions in LDH nanoparticles was another factor which affected the properties of PHBV composite films. The PHBV film with 2% modified LDH with 20.9 % w/w of benzoate anions in LDH had the best mechanical and thermomechanical properties. Apparent glass transition temperature increased with the addition of modified LDH but did not change with the addition of unmodified LDH. Moreover, the effect of nanoparticles on thermal properties as well as crystallization of PHBV composites was dependent on the type of nanoparticles. A comparison of mechanical properties and release kinetics of antimicrobial agents directly dispersed in PHBV and modified in LDH and then dispersed in PHBV was made. The results indicated that mechanical properties increased and release rate decreased in the latter case. The release of benzoate and gallate into DI water from PHBV composite films with LDH modified by benzoate and gallate followed pseudo-Fickian behavior fitted with a power law model. The release of benzoate from PHBV composite films with LDH modified by benzoate was also fitted with a Weibull model indicating Fickian behavior in fractal substrate morphologically similar to the percolation cluster. The concentration of modified LDH and the loading of benzoate in modified LDH showed a significant effect on the release kinetics of benzoate. The diffusivities of benzoate at 21 °C ranged from 3.41 to14.97 x 10-16 m 2/s. The slowest release rate was achieved by the PHBV film containing 5 % w/w of modified LDH with medium loading of benzoate (21 % w/w of benzoate) in nanoparticles. The release of gallate from PHBV was much faster than that of benzoate. The effective diffusivity of benzoate increased with increase of temperature and the activation energy Ea for benzoate diffusion was calculated as 66.4 kJ/mol. It will be thus possible to design biodegradable polymeric nanocomposites with a tunable release of active molecules for various applications. (Abstract shortened by UMI.).

Study on copper phthalocyanine and perylene-based ambipolar organic light-emitting field-effect transistors produced using neutral beam deposition method

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

Kim, Dae-Kyu; Oh, Jeong-Do; Shin, Eun-Sol

2014-04-28

The neutral cluster beam deposition (NCBD) method has been applied to the production and characterization of ambipolar, heterojunction-based organic light-emitting field-effect transistors (OLEFETs) with a top-contact, multi-digitated, long-channel geometry. Organic thin films of n-type N,N′-ditridecylperylene-3,4,9,10-tetracarboxylic diimide and p-type copper phthalocyanine were successively deposited on the hydroxyl-free polymethyl-methacrylate (PMMA)-coated SiO{sub 2} dielectrics using the NCBD method. Characterization of the morphological and structural properties of the organic active layers was performed using atomic force microscopy and X-ray diffraction. Various device parameters such as hole- and electron-carrier mobilities, threshold voltages, and electroluminescence (EL) were derived from the fits of the observed current-voltage andmore » current-voltage-light emission characteristics of OLEFETs. The OLEFETs demonstrated good field-effect characteristics, well-balanced ambipolarity, and substantial EL under ambient conditions. The device performance, which is strongly correlated with the surface morphology and the structural properties of the organic active layers, is discussed along with the operating conduction mechanism.« less

Revisiting polarimetry near the isotropic point of an optically active, non-enantiomorphous, molecular crystal.

PubMed

Martin, Alexander T; Tan, Melissa; Nichols, Shane M; Timothy, Emily; Kahr, Bart

2018-07-01

Accurate polarimetric measurements of the optical activity of crystals along low symmetry directions are facilitated by isotropic points, frequencies where dispersion curves of eigenrays cross and the linear birefringence disappears. We report here the optical properties and structure of achiral, uniaxial (point group D 2d ) potassium trihydrogen di-(cis-4-cyclohexene-1,2-dicarboxylate) dihydrate, whose isotropic point was previously detected (S. A. Kim, C. Grieswatch, H. Küppers, Zeit. Krist. 1993; 208:219-222) and exploited for a singular measurement of optical activity normal to the optic axis. The crystal structure associated with the aforementioned study was never published. We report it here, confirming the space group assignment I 4¯c2, along with the frequency dependence of the fundamental optical properties and the constitutive tensors by fitting optical dispersion relations to measured Mueller matrix spectra. k-Space maps of circular birefringence and of the Mueller matrix near the isotropic wavelength are measured and simulated. The signs of optical rotation are correlated with the absolute crystallographic directions. © 2018 Wiley Periodicals, Inc.

Chelator-Free Labeling of Layered Double Hydroxide Nanoparticles for in Vivo PET Imaging

NASA Astrophysics Data System (ADS)

Shi, Sixiang; Fliss, Brianne C.; Gu, Zi; Zhu, Yian; Hong, Hao; Valdovinos, Hector F.; Hernandez, Reinier; Goel, Shreya; Luo, Haiming; Chen, Feng; Barnhart, Todd E.; Nickles, Robert J.; Xu, Zhi Ping; Cai, Weibo

2015-11-01

Layered double hydroxide (LDH) nanomaterial has emerged as a novel delivery agent for biomedical applications due to its unique structure and properties. However, in vivo positron emission tomography (PET) imaging with LDH nanoparticles has not been achieved. The aim of this study is to explore chelator-free labeling of LDH nanoparticles with radioisotopes for in vivo PET imaging. Bivalent cation 64Cu2+ and trivalent cation 44Sc3+ were found to readily label LDH nanoparticles with excellent labeling efficiency and stability, whereas tetravalent cation 89Zr4+ could not label LDH since it does not fit into the LDH crystal structure. PET imaging shows that prominent tumor uptake was achieved in 4T1 breast cancer with 64Cu-LDH-BSA via passive targeting alone (7.7 ± 0.1%ID/g at 16 h post-injection; n = 3). These results support that LDH is a versatile platform that can be labeled with various bivalent and trivalent radiometals without comprising the native properties, highly desirable for PET image-guided drug delivery.

Breast Cancer Screening Beliefs Questionnaire: Psychometric properties assessment of the Arabic version.

PubMed

Kwok, Cannas; Endrawes, Gihane; Lee, Chun Fan

2016-02-01

The aim of the study was to report the psychometric properties of the Arabic version of the Breast Cancer Screening Beliefs Questionnaire (BCSBQ). A convenience sample of 251 Arabic-Australian women was recruited from a number of Arabic community organizations. Construct validity was examined by Cuzick's non-parametric test while Cronbach α was used to assess internal consistency reliability. Explanatory factor analysis was conducted to study the factor structure. The results indicated that the Arabic version of the BCSBQ had satisfactory validity and internal consistency. The Cronbach's alpha of the three subscales ranged between 0.810 and 0.93. The frequency of breast cancer screening practices (breast awareness, clinical breast-examination and mammography) were significantly associated with attitudes towards general health check-up and perceived barriers to mammographic screening. Exploratory factor analysis showed a similar fit for the hypothesized three-factor structure with our data set. The Arabic version of the BCBSQ is a culturally appropriate, valid and reliable instrument for assessing the beliefs, knowledge and attitudes to breast cancer and breast cancer screening practices among Arabic-Australian women. Copyright © 2015 Elsevier Ltd. All rights reserved.

Metallic coatings of microelectromechanical structures at low temperatures: Stress, elasticity, and nonlinear dissipation

NASA Astrophysics Data System (ADS)

Collin, E.; Kofler, J.; Lakhloufi, S.; Pairis, S.; Bunkov, Yu. M.; Godfrin, H.

2010-06-01

We present mechanical measurements performed at low temperatures on cantilever-based microelectromechanical structures coated with a metallic layer. Two very different coatings are presented in order to illustrate the capabilities of the present approach, namely (soft) aluminum and (hard) niobium oxide. The temperature is used as a control parameter to access materials properties. We benefit from low temperature techniques to extract a phase-resolved measurement of the first mechanical resonance mode in cryogenic vacuum. By repeating the experiment on the same samples, after multiple metallic depositions, we can determine accurately the contribution of the coating layers to the mechanical properties in terms of surface stress, additional mass, additional elasticity, and damping. Analytic theoretical expressions are derived and used to fit the data. Taking advantage of the extremely broad dynamic range provided by the technique, we can measure the anelasticity of the thin metallic film. The key parameters describing the metals' dynamics are analyzed in an original way in order to provide new experimental grounds for future theoretical modelings of the underlying mechanisms.

Inductive reasoning about causally transmitted properties.

PubMed

Shafto, Patrick; Kemp, Charles; Bonawitz, Elizabeth Baraff; Coley, John D; Tenenbaum, Joshua B

2008-11-01

Different intuitive theories constrain and guide inferences in different contexts. Formalizing simple intuitive theories as probabilistic processes operating over structured representations, we present a new computational model of category-based induction about causally transmitted properties. A first experiment demonstrates undergraduates' context-sensitive use of taxonomic and food web knowledge to guide reasoning about causal transmission and shows good qualitative agreement between model predictions and human inferences. A second experiment demonstrates strong quantitative and qualitative fits to inferences about a more complex artificial food web. A third experiment investigates human reasoning about complex novel food webs where species have known taxonomic relations. Results demonstrate a double-dissociation between the predictions of our causal model and a related taxonomic model [Kemp, C., & Tenenbaum, J. B. (2003). Learning domain structures. In Proceedings of the 25th annual conference of the cognitive science society]: the causal model predicts human inferences about diseases but not genes, while the taxonomic model predicts human inferences about genes but not diseases. We contrast our framework with previous models of category-based induction and previous formal instantiations of intuitive theories, and outline challenges in developing a complete model of context-sensitive reasoning.

Characteristic of Nano-Cu Film Prepared by Energy Filtrating Magnetron Sputtering Technique and Its Optical Property

NASA Astrophysics Data System (ADS)

Wang, Zhaoyong; Hu, Xing; Yao, Ning

2015-03-01

At the optimized deposition parameters, Cu film was deposited by the direct current magnetron sputtering (DMS) technique and the energy filtrating magnetron sputtering (EFMS) technique. The nano-structure was charactered by x-ray diffraction. The surface morphology of the film was observed by atomic force microscopy. The optical properties of the film were measured by spectroscopic ellipsometry. The refractive index, extinction coefficient and the thickness of the film were obtained by the fitted spectroscopic ellipsometry data using the Drude-Lorentz oscillator optical model. Results suggested that a Cu film with different properties was fabricated by the EFMS technique. The film containing smaller particles is denser and the surface is smoother. The average transmission coefficient, the refractive index and the extinction coefficients are higher than those of the Cu film deposited by the DMS technique. The average transmission coefficient (400-800 nm) is more than three times higher. The refractive index and extinction coefficient (at 550 nm) are more than 36% and 14% higher, respectively.

Initial Development and Validation of the BullyHARM: The Bullying, Harassment, and Aggression Receipt Measure.

PubMed

Hall, William J

2016-11-01

This article describes the development and preliminary validation of the Bullying, Harassment, and Aggression Receipt Measure (BullyHARM). The development of the BullyHARM involved a number of steps and methods, including a literature review, expert review, cognitive testing, readability testing, data collection from a large sample, reliability testing, and confirmatory factor analysis. A sample of 275 middle school students was used to examine the psychometric properties and factor structure of the BullyHARM, which consists of 22 items and 6 subscales: physical bullying, verbal bullying, social/relational bullying, cyber-bullying, property bullying, and sexual bullying. First-order and second-order factor models were evaluated. Results demonstrate that the first-order factor model had superior fit. Results of reliability testing indicate that the BullyHARM scale and subscales have very good internal consistency reliability. Findings indicate that the BullyHARM has good properties regarding content validation and respondent-related validation and is a promising instrument for measuring bullying victimization in school.

Temperature Dependences of Dielectric, Elastic and Piezoelectric Properties of KIO 3 Single Crystals Associated with the Successive Phase Transitions

NASA Astrophysics Data System (ADS)

Maeda, Masaki; Takagi, Masayoshi; Suzuki, Ikuo

2000-01-01

Pottasium iodate, KIO3, belongs to the perovskite structure and undergoes successive phase transitions at T1= 212°C, T2= 72.5°C, T3=-15°C, T4=-160°C and T5=-240°C, respectively. The temperature dependences of the dielectric, elastic and piezoelectic properties have been measured in the temperature range from -263°C to 330°C.The superionic conductivity was found in the temperature range above T2. Pronounced dielectric dispersions in the frequency range below 10 kHz were observed around -160°C and -240°C and the data were analyzed by fitting to the Davidson-Cole and Havriliak-Negami dispersion formulas, respectively. Both dielectric anomalies are ascribed to the orientaional glass-transitions. The piezoelectric and elastic properties have been investigsated by the resonance-antiresonance method. The piezoelectric and elastic anomalies were observed at T2 and T3.

Initial Development and Validation of the BullyHARM: The Bullying, Harassment, and Aggression Receipt Measure

PubMed Central

Hall, William J.

2017-01-01

This article describes the development and preliminary validation of the Bullying, Harassment, and Aggression Receipt Measure (BullyHARM). The development of the BullyHARM involved a number of steps and methods, including a literature review, expert review, cognitive testing, readability testing, data collection from a large sample, reliability testing, and confirmatory factor analysis. A sample of 275 middle school students was used to examine the psychometric properties and factor structure of the BullyHARM, which consists of 22 items and 6 subscales: physical bullying, verbal bullying, social/relational bullying, cyber-bullying, property bullying, and sexual bullying. First-order and second-order factor models were evaluated. Results demonstrate that the first-order factor model had superior fit. Results of reliability testing indicate that the BullyHARM scale and subscales have very good internal consistency reliability. Findings indicate that the BullyHARM has good properties regarding content validation and respondent-related validation and is a promising instrument for measuring bullying victimization in school. PMID:28194041

Influence of oxygen partial pressure on the microstructural and magnetic properties of Er-doped ZnO thin films

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

Chen, Wei-Bin; Li, Fei; Chen, Hong-Ming

2015-06-15

Er-doped ZnO thin films have been prepared by using inductively coupled plasma enhanced physical vapor deposition at different O{sub 2}:Ar gas flow ratio (R = 0:30, 1:30, 1:15, 1:10 and 1:6). The influence of oxygen partial pressure on the structural, optical and magnetic properties was studied. It is found that an appropriate oxygen partial pressure (R=1:10) can produce the best crystalline quality with a maximum grain size. The internal strain, estimated by fitting the X-ray diffraction peaks, varied with oxygen partial pressure during growth. PL measurements show that plenty of defects, especially zinc vacancy, exist in Er-doped ZnO films. Allmore » the samples show room-temperature ferromagnetism. Importantly, the saturation magnetization exhibits similar dependency on oxygen partial pressure with the internal strain, which indicates that internal strain has an important effect on the magnetic properties of Er-doped ZnO thin films.« less

Assessing coach motivation: the development of the Coach Motivation Questionnaire (CMQ).

PubMed

McLean, Kristy N; Mallett, Clifford J; Newcombe, Peter

2012-04-01

The aim of this research was to develop and assess the psychometric properties of the Coach Motivation Questionnaire (CMQ). Study 1 focused on the compilation and pilot testing of potential questionnaire items. Consistent with self-determination theory, items were devised to tap into six forms of motivation: amotivation, external regulation, introjected regulation, identified regulation, integrated regulation, and intrinsic motivation. The purpose of the second study (N = 556) was to empirically examine the psychometric properties of the CMQ. Items were subjected to confirmatory factor analyses to determine the fit of the a priori model. In addition, the validity of the questionnaire was assessed through links with the theoretically related concepts of intrinsic need satisfaction, well-being, and goal orientation. Together with test-retest reliability (Study 3), these results showed preliminary support for the psychometric properties of the CMQ. Finally, using an independent sample (N = 254), the fourth study confirmed the factor structure and supports the use of the CMQ in future coaching research.

Bayesian inference of interaction properties of noisy dynamical systems with time-varying coupling: capabilities and limitations

NASA Astrophysics Data System (ADS)

Wilting, Jens; Lehnertz, Klaus

2015-08-01

We investigate a recently published analysis framework based on Bayesian inference for the time-resolved characterization of interaction properties of noisy, coupled dynamical systems. It promises wide applicability and a better time resolution than well-established methods. At the example of representative model systems, we show that the analysis framework has the same weaknesses as previous methods, particularly when investigating interacting, structurally different non-linear oscillators. We also inspect the tracking of time-varying interaction properties and propose a further modification of the algorithm, which improves the reliability of obtained results. We exemplarily investigate the suitability of this algorithm to infer strength and direction of interactions between various regions of the human brain during an epileptic seizure. Within the limitations of the applicability of this analysis tool, we show that the modified algorithm indeed allows a better time resolution through Bayesian inference when compared to previous methods based on least square fits.

Theoretical study of phonon dispersion, elastic, mechanical and thermodynamic properties of barium chalcogenides

NASA Astrophysics Data System (ADS)

Musari, A. A.; Orukombo, S. A.

2018-03-01

Barium chalcogenides are known for their high-technological importance and great scientific interest. Detailed studies of their elastic, mechanical, dynamical and thermodynamic properties were carried out using density functional theory and plane-wave pseudo potential method within the generalized gradient approximation. The optimized lattice constants were in good agreement when compared with experimental data. The independent elastic constants, calculated from a linear fit of the computed stress-strain function, were used to determine the Young’s modulus (E), bulk modulus (B), shear modulus (G), Poisson’s ratio (σ) and Zener’s anisotropy factor (A). Also, the Debye temperature and sound velocities for barium chalcogenides were estimated from the three independent elastic constants. The calculations of phonon dispersion showed that there are no negative frequencies throughout the Brillouin zone. Hence barium chalcogenides have dynamically stable NaCl-type crystal structure. Finally, their thermodynamic properties were calculated in the temperature range of 0-1000 K and their constant-volume specific heat capacities at room-temperature were reported.

Structural deformation upon protein-protein interaction: A structural alphabet approach

PubMed Central

Martin, Juliette; Regad, Leslie; Lecornet, Hélène; Camproux, Anne-Claude

2008-01-01

Background In a number of protein-protein complexes, the 3D structures of bound and unbound partners significantly differ, supporting the induced fit hypothesis for protein-protein binding. Results In this study, we explore the induced fit modifications on a set of 124 proteins available in both bound and unbound forms, in terms of local structure. The local structure is described thanks to a structural alphabet of 27 structural letters that allows a detailed description of the backbone. Using a control set to distinguish induced fit from experimental error and natural protein flexibility, we show that the fraction of structural letters modified upon binding is significantly greater than in the control set (36% versus 28%). This proportion is even greater in the interface regions (41%). Interface regions preferentially involve coils. Our analysis further reveals that some structural letters in coil are not favored in the interface. We show that certain structural letters in coil are particularly subject to modifications at the interface, and that the severity of structural change also varies. These information are used to derive a structural letter substitution matrix that summarizes the local structural changes observed in our data set. We also illustrate the usefulness of our approach to identify common binding motifs in unrelated proteins. Conclusion Our study provides qualitative information about induced fit. These results could be of help for flexible docking. PMID:18307769

Structural deformation upon protein-protein interaction: a structural alphabet approach.

PubMed

Martin, Juliette; Regad, Leslie; Lecornet, Hélène; Camproux, Anne-Claude

2008-02-28

In a number of protein-protein complexes, the 3D structures of bound and unbound partners significantly differ, supporting the induced fit hypothesis for protein-protein binding. In this study, we explore the induced fit modifications on a set of 124 proteins available in both bound and unbound forms, in terms of local structure. The local structure is described thanks to a structural alphabet of 27 structural letters that allows a detailed description of the backbone. Using a control set to distinguish induced fit from experimental error and natural protein flexibility, we show that the fraction of structural letters modified upon binding is significantly greater than in the control set (36% versus 28%). This proportion is even greater in the interface regions (41%). Interface regions preferentially involve coils. Our analysis further reveals that some structural letters in coil are not favored in the interface. We show that certain structural letters in coil are particularly subject to modifications at the interface, and that the severity of structural change also varies. These information are used to derive a structural letter substitution matrix that summarizes the local structural changes observed in our data set. We also illustrate the usefulness of our approach to identify common binding motifs in unrelated proteins. Our study provides qualitative information about induced fit. These results could be of help for flexible docking.

Spontaneous polarization and dielectric relaxation dynamics of ferroelectric liquid crystals derived from 2(S)-[2(S)-ethylhexyolxy] propionic acid and its (S, R)-diastereomer

NASA Astrophysics Data System (ADS)

Huang, Lei-Ching; Fu, Chao-Ming

2015-09-01

The spontaneous polarization and molecular dynamics of four ferroelectric liquid crystals (FLCs) with two different kinds of core rings and two types of diastereomeric structures were investigated in this study. The FLCs with a biphenyl ring core structure showed higher spontaneous polarization than the FLCs with a naphthalene ring core structure. The complex dielectric spectra exhibited the Goldstone mode in the ferroelectric (SmC*) phase for all FLCs. The complex dielectric spectra of the four FLCs can be optimally fitted by the Debye model and the Cole-Cole model. Moreover, the Goldstone mode was enhanced under low DC bias fields for the FLCs with the (S, R)- diastereomeric structure, whereas the mode was suppressed for the FLCs with the (S, S)- diastereomeric structure. A microscopic molecular dynamic model is proposed to describe the underlying mechanism of the particular enhancement of the Goldstone mode. The experimental results of dielectric spectra and spontaneous polarization are explained in the discussion of the mesomorphic properties related to the FLC molecular structure.

Broadband distortion modeling in Lyman-α forest BAO fitting

DOE PAGES

Blomqvist, Michael; Kirkby, David; Bautista, Julian E.; ...

2015-11-23

Recently, the Lyman-α absorption observed in the spectra of high-redshift quasars has been used as a tracer of large-scale structure by means of the three-dimensional Lyman-α forest auto-correlation function at redshift z≃ 2.3, but the need to fit the quasar continuum in every absorption spectrum introduces a broadband distortion that is difficult to correct and causes a systematic error for measuring any broadband properties. Here, we describe a k-space model for this broadband distortion based on a multiplicative correction to the power spectrum of the transmitted flux fraction that suppresses power on scales corresponding to the typical length of amore » Lyman-α forest spectrum. In implementing the distortion model in fits for the baryon acoustic oscillation (BAO) peak position in the Lyman-α forest auto-correlation, we find that the fitting method recovers the input values of the linear bias parameter b F and the redshift-space distortion parameter β F for mock data sets with a systematic error of less than 0.5%. Applied to the auto-correlation measured for BOSS Data Release 11, our method improves on the previous treatment of broadband distortions in BAO fitting by providing a better fit to the data using fewer parameters and reducing the statistical errors on βF and the combination b F(1+β F) by more than a factor of seven. The measured values at redshift z=2.3 are βF=1.39 +0.11 +0.24 +0.38 -0.10 -0.19 -0.28 and bF(1+βF)=-0.374 +0.007 +0.013 +0.020 -0.007 -0.014 -0.022 (1σ, 2σ and 3σ statistical errors). Our fitting software and the input files needed to reproduce our main results are publicly available.« less