Experimental and theoretical analysis for improved microscope design of optical projection tomographic microscopy.

PubMed

Coe, Ryan L; Seibel, Eric J

2013-09-01

We present theoretical and experimental results of axial displacement of objects relative to a fixed condenser focal plane (FP) in optical projection tomographic microscopy (OPTM). OPTM produces three-dimensional, reconstructed images of single cells from two-dimensional projections. The cell rotates in a microcapillary to acquire projections from different perspectives where the objective FP is scanned through the cell while the condenser FP remains fixed at the center of the microcapillary. This work uses a combination of experimental and theoretical methods to improve the OPTM instrument design.

Life cycle assessment of pyrolysis, gasification and incineration waste-to-energy technologies: Theoretical analysis and case study of commercial plants.

PubMed

Dong, Jun; Tang, Yuanjun; Nzihou, Ange; Chi, Yong; Weiss-Hortala, Elsa; Ni, Mingjiang

2018-06-01

Municipal solid waste (MSW) pyrolysis and gasification are in development, stimulated by a more sustainable waste-to-energy (WtE) option. Since comprehensive comparisons of the existing WtE technologies are fairly rare, this study aims to conduct a life cycle assessment (LCA) using two sets of data: theoretical analysis, and case studies of large-scale commercial plants. Seven systems involving thermal conversion (pyrolysis, gasification, incineration) and energy utilization (steam cycle, gas turbine/combined cycle, internal combustion engine) are modeled. Theoretical analysis results show that pyrolysis and gasification, in particular coupled with a gas turbine/combined cycle, have the potential to lessen the environmental loadings. The benefits derive from an improved energy efficiency leading to less fossil-based energy consumption, and the reduced process emissions by syngas combustion. Comparison among the four operating plants (incineration, pyrolysis, gasification, gasification-melting) confirms a preferable performance of the gasification plant attributed to syngas cleaning. The modern incineration is superior over pyrolysis and gasification-melting at present, due to the effectiveness of modern flue gas cleaning, use of combined heat and power (CHP) cycle, and ash recycling. The sensitivity analysis highlights a crucial role of the plant efficiency and pyrolysis char land utilization. The study indicates that the heterogeneity of MSW and syngas purification technologies are the most relevant impediments for the current pyrolysis/gasification-based WtE. Potential development should incorporate into all process aspects to boost the energy efficiency, improve incoming waste quality, and achieve efficient residues management. Copyright © 2018 Elsevier B.V. All rights reserved.

Theoretical and experimental investigation of optical absorption anisotropy in β-Ga2O3.

PubMed

Ricci, F; Boschi, F; Baraldi, A; Filippetti, A; Higashiwaki, M; Kuramata, A; Fiorentini, V; Fornari, R

2016-06-08

The question of optical bandgap anisotropy in the monoclinic semiconductor β-Ga2O3 was revisited by combining accurate optical absorption measurements with theoretical analysis, performed using different advanced computation methods. As expected, the bandgap edge of bulk β-Ga2O3 was found to be a function of light polarization and crystal orientation, with the lowest onset occurring at polarization in the ac crystal plane around 4.5-4.6 eV; polarization along b unambiguously shifts the onset up by 0.2 eV. The theoretical analysis clearly indicates that the shift in the b onset is due to a suppression of the transition matrix elements of the three top valence bands at Γ point.

Combining Users’ Needs With Health Behavior Models in Designing an Internet- and Mobile-Based Intervention for Physical Activity in Cardiac Rehabilitation

PubMed Central

2014-01-01

Background Internet-based physical activity interventions have great potential in supporting patients in cardiac rehabilitation. Health behavior change theories and user input are identified as important contributors in the effectiveness of the interventions, but they are rarely combined in a systematic way in the design of the interventions. Objective The aim of this study is to identify the appropriate theoretical framework, along with the needs of the users of a physical activity intervention for cardiac rehabilitation, and to combine them into an effective Internet- and mobile-based intervention. Methods We explain the theoretical framework of the intervention in a narrative overview of the existing health behavior change literature as it applies to physical activity. We also conducted a focus group with 11 participants of a cardiac rehabilitation program and used thematic analysis to identify and analyze patterns of meaning in the transcribed data. Results We chose stage-based approaches, specifically the transtheoretical model and the health action process approach as our main framework for tailoring, supplemented with other theoretical concepts such as regulatory focus within the appropriate stages. From the thematic analysis of the focus group data, we identified seven themes: (1) social, (2) motivation, (3) integration into everyday life, (4) information, (5) planning, (6) monitoring and feedback, and (7) concerns and potential problems. The final design of the intervention was based on both the theoretical review and the user input, and it is explained in detail. Conclusions We applied a combination of health behavioral theory and user input in designing our intervention. We think this is a promising design approach with the potential to combine the high efficacy of theory-based interventions with the higher perceived usefulness of interventions designed according to user input. Trial Registration Clinicaltrials.gov NCT01223170; http://clinicaltrials.gov/show/NCT01223170 (Archived by WebCite at http://www.webcitation.org/6M5FqT9Q2). PMID:24413185

Combined theoretical and experimental analysis of processes determining cathode performance in solid oxide fuel cells.

PubMed

Kuklja, M M; Kotomin, E A; Merkle, R; Mastrikov, Yu A; Maier, J

2013-04-21

Solid oxide fuel cells (SOFC) are under intensive investigation since the 1980's as these devices open the way for ecologically clean direct conversion of the chemical energy into electricity, avoiding the efficiency limitation by Carnot's cycle for thermochemical conversion. However, the practical development of SOFC faces a number of unresolved fundamental problems, in particular concerning the kinetics of the electrode reactions, especially oxygen reduction reaction. We review recent experimental and theoretical achievements in the current understanding of the cathode performance by exploring and comparing mostly three materials: (La,Sr)MnO3 (LSM), (La,Sr)(Co,Fe)O3 (LSCF) and (Ba,Sr)(Co,Fe)O3 (BSCF). Special attention is paid to a critical evaluation of advantages and disadvantages of BSCF, which shows the best cathode kinetics known so far for oxides. We demonstrate that it is the combined experimental and theoretical analysis of all major elementary steps of the oxygen reduction reaction which allows us to predict the rate determining steps for a given material under specific operational conditions and thus control and improve SOFC performance.

Theoretical and experimental investigation of architected core materials incorporating negative stiffness elements

NASA Astrophysics Data System (ADS)

Chang, Chia-Ming; Keefe, Andrew; Carter, William B.; Henry, Christopher P.; McKnight, Geoff P.

2014-04-01

Structural assemblies incorporating negative stiffness elements have been shown to provide both tunable damping properties and simultaneous high stiffness and damping over prescribed displacement regions. In this paper we explore the design space for negative stiffness based assemblies using analytical modeling combined with finite element analysis. A simplified spring model demonstrates the effects of element stiffness, geometry, and preloads on the damping and stiffness performance. Simplified analytical models were validated for realistic structural implementations through finite element analysis. A series of complementary experiments was conducted to compare with modeling and determine the effects of each element on the system response. The measured damping performance follows the theoretical predictions obtained by analytical modeling. We applied these concepts to a novel sandwich core structure that exhibited combined stiffness and damping properties 8 times greater than existing foam core technologies.

Graph-Theoretic Analysis of Monomethyl Phosphate Clustering in Ionic Solutions.

PubMed

Han, Kyungreem; Venable, Richard M; Bryant, Anne-Marie; Legacy, Christopher J; Shen, Rong; Li, Hui; Roux, Benoît; Gericke, Arne; Pastor, Richard W

2018-02-01

All-atom molecular dynamics simulations combined with graph-theoretic analysis reveal that clustering of monomethyl phosphate dianion (MMP 2- ) is strongly influenced by the types and combinations of cations in the aqueous solution. Although Ca 2+ promotes the formation of stable and large MMP 2- clusters, K + alone does not. Nonetheless, clusters are larger and their link lifetimes are longer in mixtures of K + and Ca 2+ . This "synergistic" effect depends sensitively on the Lennard-Jones interaction parameters between Ca 2+ and the phosphorus oxygen and correlates with the hydration of the clusters. The pronounced MMP 2- clustering effect of Ca 2+ in the presence of K + is confirmed by Fourier transform infrared spectroscopy. The characterization of the cation-dependent clustering of MMP 2- provides a starting point for understanding cation-dependent clustering of phosphoinositides in cell membranes.

Modelling Time-of-Arrival Ambiguities in a Combined Acousto-Optic and Crystal Video Receiver

DTIC Science & Technology

1995-11-01

The probability of pulses overlapping in time being received by a combined acousto - optic /crystal video receiver is investigated. Theoretical analysis...number of pulses in that bandwidth. The number of frequency subbands with crystal detectors required to cover the acousto - optic receiver bandwidth is therefore a compromise between cost and complexity of implementation.

A Theoretical and Empirical Integrated Method to Select the Optimal Combined Signals for Geometry-Free and Geometry-Based Three-Carrier Ambiguity Resolution.

PubMed

Zhao, Dongsheng; Roberts, Gethin Wyn; Lau, Lawrence; Hancock, Craig M; Bai, Ruibin

2016-11-16

Twelve GPS Block IIF satellites, out of the current constellation, can transmit on three-frequency signals (L1, L2, L5). Taking advantages of these signals, Three-Carrier Ambiguity Resolution (TCAR) is expected to bring much benefit for ambiguity resolution. One of the research areas is to find the optimal combined signals for a better ambiguity resolution in geometry-free (GF) and geometry-based (GB) mode. However, the existing researches select the signals through either pure theoretical analysis or testing with simulated data, which might be biased as the real observation condition could be different from theoretical prediction or simulation. In this paper, we propose a theoretical and empirical integrated method, which first selects the possible optimal combined signals in theory and then refines these signals with real triple-frequency GPS data, observed at eleven baselines of different lengths. An interpolation technique is also adopted in order to show changes of the AR performance with the increase in baseline length. The results show that the AR success rate can be improved by 3% in GF mode and 8% in GB mode at certain intervals of the baseline length. Therefore, the TCAR can perform better by adopting the combined signals proposed in this paper when the baseline meets the length condition.

A Theoretical and Empirical Integrated Method to Select the Optimal Combined Signals for Geometry-Free and Geometry-Based Three-Carrier Ambiguity Resolution

PubMed Central

Zhao, Dongsheng; Roberts, Gethin Wyn; Lau, Lawrence; Hancock, Craig M.; Bai, Ruibin

2016-01-01

Twelve GPS Block IIF satellites, out of the current constellation, can transmit on three-frequency signals (L1, L2, L5). Taking advantages of these signals, Three-Carrier Ambiguity Resolution (TCAR) is expected to bring much benefit for ambiguity resolution. One of the research areas is to find the optimal combined signals for a better ambiguity resolution in geometry-free (GF) and geometry-based (GB) mode. However, the existing researches select the signals through either pure theoretical analysis or testing with simulated data, which might be biased as the real observation condition could be different from theoretical prediction or simulation. In this paper, we propose a theoretical and empirical integrated method, which first selects the possible optimal combined signals in theory and then refines these signals with real triple-frequency GPS data, observed at eleven baselines of different lengths. An interpolation technique is also adopted in order to show changes of the AR performance with the increase in baseline length. The results show that the AR success rate can be improved by 3% in GF mode and 8% in GB mode at certain intervals of the baseline length. Therefore, the TCAR can perform better by adopting the combined signals proposed in this paper when the baseline meets the length condition. PMID:27854324

Exergetic simulation of a combined infrared-convective drying process

NASA Astrophysics Data System (ADS)

Aghbashlo, Mortaza

2016-04-01

Optimal design and performance of a combined infrared-convective drying system with respect to the energy issue is extremely put through the application of advanced engineering analyses. This article proposes a theoretical approach for exergy analysis of the combined infrared-convective drying process using a simple heat and mass transfer model. The applicability of the developed model to actual drying processes was proved using an illustrative example for a typical food.

Economic Analysis in the Pacific Northwest Land Resources Project: Theoretical Considerations and Preliminary Results

NASA Technical Reports Server (NTRS)

Morse, D. R. A.; Sahlberg, J. T.

1977-01-01

The Pacific Northwest Land Resources Inventory Demonstration Project i s an a ttempt to combine a whole spectrum of heterogeneous geographic, institutional and applications elements in a synergistic approach to the evaluation of remote sensing techniques. This diversity is the prime motivating factor behind a theoretical investigation of alternative economic analysis procedures. For a multitude of reasons--simplicity, ease of understanding, financial constraints and credibility, among others--cost-effectiveness emerges as the most practical tool for conducting such evaluation determinatIons in the Pacific Northwest. Preliminary findings in two water resource application areas suggest, in conformity with most published studies, that Lands at-aided data collection methods enjoy substantial cost advantages over alternative techniques. The pntential for sensitivity analysis based on cost/accuracy tradeoffs is considered on a theoretical plane in the absence of current accuracy figures concerning the Landsat-aided approach.

The application of drug dose equivalence in the quantitative analysis of receptor occupation and drug combinations

PubMed Central

Tallarida, Ronald J.; Raffa, Robert B.

2014-01-01

In this review we show that the concept of dose equivalence for two drugs, the theoretical basis of the isobologram, has a wider use in the analysis of pharmacological data derived from single and combination drug use. In both its application to drug combination analysis with isoboles and certain other actions, listed below, the determination of doses, or receptor occupancies, that yield equal effects provide useful metrics that can be used to obtain quantitative information on drug actions without postulating any intimate mechanism of action. These other drug actions discussed here include (1) combinations of agonists that produce opposite effects, (2) analysis of inverted U-shaped dose effect curves of single agents, (3) analysis on the effect scale as an alternative to isoboles and (4) the use of occupation isoboles to examine competitive antagonism in the dual receptor case. New formulas derived to assess the statistical variance for additive combinations are included, and the more detailed mathematical topics are included in the appendix. PMID:20546783

Theoretical basis, experimental design, and computerized simulation of synergism and antagonism in drug combination studies.

PubMed

Chou, Ting-Chao

2006-09-01

The median-effect equation derived from the mass-action law principle at equilibrium-steady state via mathematical induction and deduction for different reaction sequences and mechanisms and different types of inhibition has been shown to be the unified theory for the Michaelis-Menten equation, Hill equation, Henderson-Hasselbalch equation, and Scatchard equation. It is shown that dose and effect are interchangeable via defined parameters. This general equation for the single drug effect has been extended to the multiple drug effect equation for n drugs. These equations provide the theoretical basis for the combination index (CI)-isobologram equation that allows quantitative determination of drug interactions, where CI < 1, = 1, and > 1 indicate synergism, additive effect, and antagonism, respectively. Based on these algorithms, computer software has been developed to allow automated simulation of synergism and antagonism at all dose or effect levels. It displays the dose-effect curve, median-effect plot, combination index plot, isobologram, dose-reduction index plot, and polygonogram for in vitro or in vivo studies. This theoretical development, experimental design, and computerized data analysis have facilitated dose-effect analysis for single drug evaluation or carcinogen and radiation risk assessment, as well as for drug or other entity combinations in a vast field of disciplines of biomedical sciences. In this review, selected examples of applications are given, and step-by-step examples of experimental designs and real data analysis are also illustrated. The merging of the mass-action law principle with mathematical induction-deduction has been proven to be a unique and effective scientific method for general theory development. The median-effect principle and its mass-action law based computer software are gaining increased applications in biomedical sciences, from how to effectively evaluate a single compound or entity to how to beneficially use multiple drugs or modalities in combination therapies.

Blade loss transient dynamics analysis, volume 1. Task 2: TETRA 2 theoretical development

NASA Technical Reports Server (NTRS)

Gallardo, Vincente C.; Black, Gerald

1986-01-01

The theoretical development of the forced steady state analysis of the structural dynamic response of a turbine engine having nonlinear connecting elements is discussed. Based on modal synthesis, and the principle of harmonic balance, the governing relations are the compatibility of displacements at the nonlinear connecting elements. There are four displacement compatibility equations at each nonlinear connection, which are solved by iteration for the principle harmonic of the excitation frequency. The resulting computer program, TETRA 2, combines the original TETRA transient analysis (with flexible bladed disk) with the steady state capability. A more versatile nonlinear rub or bearing element which contains a hardening (or softening) spring, with or without deadband, is also incorporated.

Transverse vibrations of non-uniform beams. [combined finite element and Rayleigh-Ritz methods

NASA Technical Reports Server (NTRS)

Klein, L.

1974-01-01

The free vibrations of elastic beams with nonuniform characteristics are investigated theoretically by a new method. The new method is seen to combine the advantages of a finite element approach and of a Rayleigh-Ritz analysis. Comparison with the known analytical results for uniform beams shows good convergence of the method for natural frequencies and modes. For internal shear forces and bending moments, the rate of convergence is less rapid. Results from experiments conducted with a cantilevered helicopter blade with strong nonuniformities and also from alternative theoretical methods, indicate that the theory adequately predicts natural frequencies and mode shapes. General guidelines for efficient use of the method are presented.

Combined magnetic and gravity analysis

NASA Technical Reports Server (NTRS)

Hinze, W. J.; Braile, L. W.; Chandler, V. W.; Mazella, F. E.

1975-01-01

Efforts are made to identify methods of decreasing magnetic interpretation ambiguity by combined gravity and magnetic analysis, to evaluate these techniques in a preliminary manner, to consider the geologic and geophysical implications of correlation, and to recommend a course of action to evaluate methods of correlating gravity and magnetic anomalies. The major thrust of the study was a search and review of the literature. The literature of geophysics, geology, geography, and statistics was searched for articles dealing with spatial correlation of independent variables. An annotated bibliography referencing the Germane articles and books is presented. The methods of combined gravity and magnetic analysis techniques are identified and reviewed. A more comprehensive evaluation of two types of techniques is presented. Internal correspondence of anomaly amplitudes is examined and a combined analysis is done utilizing Poisson's theorem. The geologic and geophysical implications of gravity and magnetic correlation based on both theoretical and empirical relationships are discussed.

Analysis of the Performance of Mixed Finite Element Methods

DTIC Science & Technology

1988-11-28

with constant h is used and p is increased for accuracy. The h-p version combines the two approaches. We have studied varioius theoretical and...program PROBE IA101, developed by Noetic Tech, St. Louis [with a first release in 1985 and a second one in 19861. This program implements these versions...Vol. 606, Springer-Verlag, Berlin, 1977. A 10. B. A. Szabo, PROBE: Theoretical Manual, NOETIC Technologies, St. Louis, 1985. 4. Chronological list of

The research on the design and performance of 7×1 pump combiners

NASA Astrophysics Data System (ADS)

Cao, Yang; Sheng, Quan; Fu, Shijie; Zhang, Haiwei; Bai, Xiaolei; Shi, Wei; Yao, Jianquan

2018-02-01

The 7×1 end-pumped pump combiners employing 105/125 μm multimode fibers as pump fibers are investigated. Based on the results of our theoretical analysis, sufficient taper length (TL) and low refractive index (RI) of the capillary have been adopted to fabricate high transmission efficiency combiners. A 7×1 end-pumped pump combiner with an average transmission efficiency of 98.9% and a total return loss of 1.1‰ is fabricated in experiments, which could find its application in high-power fiber laser systems.

Theoretical and Empirical Analysis of a Spatial EA Parallel Boosting Algorithm.

PubMed

Kamath, Uday; Domeniconi, Carlotta; De Jong, Kenneth

2018-01-01

Many real-world problems involve massive amounts of data. Under these circumstances learning algorithms often become prohibitively expensive, making scalability a pressing issue to be addressed. A common approach is to perform sampling to reduce the size of the dataset and enable efficient learning. Alternatively, one customizes learning algorithms to achieve scalability. In either case, the key challenge is to obtain algorithmic efficiency without compromising the quality of the results. In this article we discuss a meta-learning algorithm (PSBML) that combines concepts from spatially structured evolutionary algorithms (SSEAs) with concepts from ensemble and boosting methodologies to achieve the desired scalability property. We present both theoretical and empirical analyses which show that PSBML preserves a critical property of boosting, specifically, convergence to a distribution centered around the margin. We then present additional empirical analyses showing that this meta-level algorithm provides a general and effective framework that can be used in combination with a variety of learning classifiers. We perform extensive experiments to investigate the trade-off achieved between scalability and accuracy, and robustness to noise, on both synthetic and real-world data. These empirical results corroborate our theoretical analysis, and demonstrate the potential of PSBML in achieving scalability without sacrificing accuracy.

Deep Water Acoustics

DTIC Science & Technology

2016-06-28

Sea, the results of which will support all of the objectives listed above. APPROACH APL-UW employed a combination of experimental measurements, data...APPROACH APL-UW employs a combination of experimental measurements, data analysis, simulations, and theoretical development to address the objectives...RD cases, respectively). In the RI case, the UTP moves back and forth along a curve. In the RD case, the UTP traces out an ellipse. The same is true

Investigation on high transmission efficiency 7 × 1 pump combiner

NASA Astrophysics Data System (ADS)

Cao, Yang; Shi, Wei; Sheng, Quan; Fu, Shijie; Zhang, Haiwei; Bai, Xiaolei; Qi, Liang; Yao, Jianquan

2016-12-01

The 7×1 end-pumped combiner employing 105/125 μm multimode fibers as pump fibers is investigated. The theoretical analysis reveals that sufficient taper length and low refractive index of the capillary should be adopted to fabricate high transmission efficiency combiners. Based on the simulation results, we fabricate a 7×1 end-pumped pump combiner with an average transmission efficiency of 98.9% and a total return loss of 1.1‰. The measured internal operating temperature of this combiner indicates it can endure pump power of the order of kilowatts.

An Integrated Theory for Predicting the Hydrothermomechanical Response of Advanced Composite Structural Components

NASA Technical Reports Server (NTRS)

Chamis, C. C.; Lark, R. F.; Sinclair, J. H.

1977-01-01

An integrated theory is developed for predicting the hydrothermomechanical (HDTM) response of fiber composite components. The integrated theory is based on a combined theoretical and experimental investigation. In addition to predicting the HDTM response of components, the theory is structured to assess the combined hydrothermal effects on the mechanical properties of unidirectional composites loaded along the material axis and off-axis, and those of angleplied laminates. The theory developed predicts values which are in good agreement with measured data at the micromechanics, macromechanics, laminate analysis and structural analysis levels.

Theoretical damping in roll and rolling moment due to differential wing incidence for slender cruciform wings and wing-body combinations

NASA Technical Reports Server (NTRS)

Adams, Gaynor J; DUGAN DUANE W

1952-01-01

A method of analysis based on slender-wing theory is developed to investigate the characteristics in roll of slender cruciform wings and wing-body combinations. The method makes use of the conformal mapping processes of classical hydrodynamics which transform the region outside a circle and the region outside an arbitrary arrangement of line segments intersecting at the origin. The method of analysis may be utilized to solve other slender cruciform wing-body problems involving arbitrarily assigned boundary conditions. (author)

A Theoretical Analysis of Why Hybrid Ensembles Work.

PubMed

Hsu, Kuo-Wei

2017-01-01

Inspired by the group decision making process, ensembles or combinations of classifiers have been found favorable in a wide variety of application domains. Some researchers propose to use the mixture of two different types of classification algorithms to create a hybrid ensemble. Why does such an ensemble work? The question remains. Following the concept of diversity, which is one of the fundamental elements of the success of ensembles, we conduct a theoretical analysis of why hybrid ensembles work, connecting using different algorithms to accuracy gain. We also conduct experiments on classification performance of hybrid ensembles of classifiers created by decision tree and naïve Bayes classification algorithms, each of which is a top data mining algorithm and often used to create non-hybrid ensembles. Therefore, through this paper, we provide a complement to the theoretical foundation of creating and using hybrid ensembles.

Application of theoretical methods to increase succinate production in engineered strains.

PubMed

Valderrama-Gomez, M A; Kreitmayer, D; Wolf, S; Marin-Sanguino, A; Kremling, A

2017-04-01

Computational methods have enabled the discovery of non-intuitive strategies to enhance the production of a variety of target molecules. In the case of succinate production, reviews covering the topic have not yet analyzed the impact and future potential that such methods may have. In this work, we review the application of computational methods to the production of succinic acid. We found that while a total of 26 theoretical studies were published between 2002 and 2016, only 10 studies reported the successful experimental implementation of any kind of theoretical knowledge. None of the experimental studies reported an exact application of the computational predictions. However, the combination of computational analysis with complementary strategies, such as directed evolution and comparative genome analysis, serves as a proof of concept and demonstrates that successful metabolic engineering can be guided by rational computational methods.

Coherent beam combination of fiber lasers with a strongly confined waveguide: numerical model.

PubMed

Tao, Rumao; Si, Lei; Ma, Yanxing; Zhou, Pu; Liu, Zejin

2012-08-20

Self-imaging properties of fiber lasers in a strongly confined waveguide (SCW) and their application in coherent beam combination (CBC) are studied theoretically. Analytical formulas are derived for the positions, amplitudes, and phases of the N images at the end of an SCW, which is important for quantitative analysis of waveguide CBC. The formulas are verified with experimental results and numerical simulation of a finite difference beam propagation method (BPM). The error of our analytical formulas is less than 6%, which can be reduced to less than 1.5% with Goos-Hahnchen penetration depth considered. Based on the theoretical model and BPM, we studied the combination of two laser beams based on an SCW. The effects of the waveguide refractive index and Gaussian beam waist are studied. We also simulated the CBC of nine and 16 fiber lasers, and a single beam without side lobes was achieved.

An improved switching converter model using discrete and average techniques

NASA Technical Reports Server (NTRS)

Shortt, D. J.; Lee, F. C.

1982-01-01

The nonlinear modeling and analysis of dc-dc converters has been done by averaging and discrete-sampling techniques. The averaging technique is simple, but inaccurate as the modulation frequencies approach the theoretical limit of one-half the switching frequency. The discrete technique is accurate even at high frequencies, but is very complex and cumbersome. An improved model is developed by combining the aforementioned techniques. This new model is easy to implement in circuit and state variable forms and is accurate to the theoretical limit.

The Mode of Theoretical Knowledge and Practical Knowledge Combination: The Significance of Internship

ERIC Educational Resources Information Center

Yong, Tang

2012-01-01

In China, the conflict of university talents training program and market demands is increasingly attracting public attention. In order to satisfy the markets, the graduates should have abilities of combining theoretical knowledge with practice. Aiming at the issue of combining theoretical and practical knowledge, this paper takes construction…

Signal recognition and parameter estimation of BPSK-LFM combined modulation

NASA Astrophysics Data System (ADS)

Long, Chao; Zhang, Lin; Liu, Yu

2015-07-01

Intra-pulse analysis plays an important role in electronic warfare. Intra-pulse feature abstraction focuses on primary parameters such as instantaneous frequency, modulation, and symbol rate. In this paper, automatic modulation recognition and feature extraction for combined BPSK-LFM modulation signals based on decision theoretic approach is studied. The simulation results show good recognition effect and high estimation precision, and the system is easy to be realized.

Bringing the Best of Two Worlds Together for Social Capital Research in Education: Social Network Analysis and Symbolic Interactionism

ERIC Educational Resources Information Center

Lee, Moosung

2014-01-01

This article proposes an analytical consideration for social capital research in education by exploring a pragmatic combination of social network analysis (SNA) and symbolic interactionism (SI) as a research method. The article first delineates the theoretical linkages of social capital theory with SNA and SI. The article then discusses how SNA…

A Theoretical Analysis of Why Hybrid Ensembles Work

PubMed Central

2017-01-01

Inspired by the group decision making process, ensembles or combinations of classifiers have been found favorable in a wide variety of application domains. Some researchers propose to use the mixture of two different types of classification algorithms to create a hybrid ensemble. Why does such an ensemble work? The question remains. Following the concept of diversity, which is one of the fundamental elements of the success of ensembles, we conduct a theoretical analysis of why hybrid ensembles work, connecting using different algorithms to accuracy gain. We also conduct experiments on classification performance of hybrid ensembles of classifiers created by decision tree and naïve Bayes classification algorithms, each of which is a top data mining algorithm and often used to create non-hybrid ensembles. Therefore, through this paper, we provide a complement to the theoretical foundation of creating and using hybrid ensembles. PMID:28255296

"International Education" in US Public Schools

ERIC Educational Resources Information Center

Parker, Walter C.

2011-01-01

This study focuses on the recent adoption of "international education" (IE) by US public schools. Theoretically, it conceptualises this phenomenon as a social movement and a dynamic arena of knowledge construction and contestation. Methodologically, it combines fieldwork, interviews and critical discourse analysis. The central finding is…

Apollo Lightcraft project

NASA Technical Reports Server (NTRS)

Myrabo, Leik N.; Blandino, John S.; Borkowski, Chris A.; Cross, David P.; Frazier, Scott R.; Hill, Stephen C.; Mitty, Todd J.; Moder, Jeffrey P.; Morales, Ciro; Nyberg, Gregory A.

1987-01-01

The detailed design of a beam-powered transatmospheric vehicle, the Apollo Lightcraft, was selected as the project for the design course. The principal goal is to reduce the LEO payload delivery cost by at least three orders of magnitude below the Space Shuttle Orbiter in the post 2020 era. The completely reusable, single-stage-to-orbit shuttlecraft will take off and land vertically, and have a reentry heat shield integrated with its lower surface. At appropriate points along the launch trajectory, the combined cycle propulsion system will transition through three or four airbreathing modes, and finally use a pure rocket mode for orbital insertion. The objective for the Spring semester propulsion source was to design and perform a detailed theoretical analysis on an advanced combined-cycle engine suitable for the Apollo Lightcraft. The preliminary theoretical analysis of this combined-cycle engine is now completed, and the acceleration performance along representative orbital trajectories was simulated. The total round trip cost is $3430 or $686 per person. This represents a payload delivery cost of $3.11/lb, which is a factor of 1000 below the STS. The Apollo Lightcraft concept is now ready for a more detailed investigation during the Fall semester Transatmosphere Vehicle Design course.

On the presence of electric currents in the solar atmosphere. I - A theoretical framework

NASA Technical Reports Server (NTRS)

Hagyard, M.; Low, B. C.; Tandberg-Hanssen, E.

1981-01-01

The general magnetic field above the solar photosphere is divided by an elementary analysis based on Ampere's law into two parts: a potential field due to electric currents below the photosphere and a field produced by electric currents above the photosphere combined with the induced mirror currents. The latter, by symmetry, has a set of field lines lying in the plane taken to be the photosphere which may be constructed from given vector magnetograph measurements. These field lines also represent all the information on the electric currents above the photosphere that a magnetograph can provide. Theoretical illustrations are given, and implications for data analysis are discussed.

Theoretical relationship between vibration transmissibility and driving-point response functions of the human body.

PubMed

Dong, Ren G; Welcome, Daniel E; McDowell, Thomas W; Wu, John Z

2013-11-25

The relationship between the vibration transmissibility and driving-point response functions (DPRFs) of the human body is important for understanding vibration exposures of the system and for developing valid models. This study identified their theoretical relationship and demonstrated that the sum of the DPRFs can be expressed as a linear combination of the transmissibility functions of the individual mass elements distributed throughout the system. The relationship is verified using several human vibration models. This study also clarified the requirements for reliably quantifying transmissibility values used as references for calibrating the system models. As an example application, this study used the developed theory to perform a preliminary analysis of the method for calibrating models using both vibration transmissibility and DPRFs. The results of the analysis show that the combined method can theoretically result in a unique and valid solution of the model parameters, at least for linear systems. However, the validation of the method itself does not guarantee the validation of the calibrated model, because the validation of the calibration also depends on the model structure and the reliability and appropriate representation of the reference functions. The basic theory developed in this study is also applicable to the vibration analyses of other structures.

Combine experimental and theoretical investigation on an alkaloid-Dimethylisoborreverine

NASA Astrophysics Data System (ADS)

Singh, Swapnil; Singh, Harshita; Karthick, T.; Agarwal, Parag; Erande, Rohan D.; Dethe, Dattatraya H.; Tandon, Poonam

2016-01-01

A combined experimental (FT-IR, 1H and 13C NMR) and theoretical approach is used to study the structure and properties of antimalarial drug dimethylisoborreverine (DMIB). Conformational analysis, has been performed by plotting one dimensional potential energy curve that was computed using density functional theory (DFT) with B3LYP/6-31G method and predicted conformer A1 as the most stable conformer. After full geometry optimization, harmonic wavenumbers were computed for conformer A1 at the DFT/B3LYP/6-311++G(d,P) level. A complete vibrational assignment of all the vibrational modes have been performed on the bases of the potential energy distribution (PED) and theoretical results were found to be in good agreement with the observed data. To predict the solvent effect, the UV-Vis spectra were calculated in different solvents by polarizable continuum model using TD-DFT method. Molecular docking studies were performed to test the biological activity of the sample using SWISSDOCK web server and Hex 8.0.0 software. The molecular electrostatic potential (MESP) was plotted to identify the reactive sites of the molecule. Natural bond orbital (NBO) analysis was performed to get a deep insight of intramolecular charge transfer. Thermodynamical parameters were calculated to predict the direction of chemical reaction.

Dynamic System Coupler Program (DYSCO 4.1). Volume 1. Theoretical Manual

DTIC Science & Technology

1989-01-01

present analysis is as follows: 1. Triplet X, Y, Z represents an inertia frame, R. The R system coordinates are the rotor shaft axes when there is...small perturbation analysis . 2.5 3-D MODAL STRUCTURE - CFM3 A three-dimensional structure is represented as a linear combination of orth­ ogonal modes...Include rotor blade damage modeling, Elgen analysis development, general time history solution development, frequency domain solution development

Space shuttle booster multi-engine base flow analysis

NASA Technical Reports Server (NTRS)

Tang, H. H.; Gardiner, C. R.; Anderson, W. A.; Navickas, J.

1972-01-01

A comprehensive review of currently available techniques pertinent to several prominent aspects of the base thermal problem of the space shuttle booster is given along with a brief review of experimental results. A tractable engineering analysis, capable of predicting the power-on base pressure, base heating, and other base thermal environmental conditions, such as base gas temperature, is presented and used for an analysis of various space shuttle booster configurations. The analysis consists of a rational combination of theoretical treatments of the prominent flow interaction phenomena in the base region. These theories consider jet mixing, plume flow, axisymmetric flow effects, base injection, recirculating flow dynamics, and various modes of heat transfer. Such effects as initial boundary layer expansion at the nozzle lip, reattachment, recompression, choked vent flow, and nonisoenergetic mixing processes are included in the analysis. A unified method was developed and programmed to numerically obtain compatible solutions for the various flow field components in both flight and ground test conditions. Preliminary prediction for a 12-engine space shuttle booster base thermal environment was obtained for a typical trajectory history. Theoretical predictions were also obtained for some clustered-engine experimental conditions. Results indicate good agreement between the data and theoretical predicitons.

Surgical suite environmental control system. [using halothane absorbing filter

NASA Technical Reports Server (NTRS)

Higginbotham, E. J.; Jacobs, M. L.

1974-01-01

Theoretical and experimental work for a systems analysis approach to the problem of surgical suit exhaust systems centered on evaluation of halothane absorbing filters. An activated charcoal-alumina-charcoal combination proved to be the best filter for eliminating halothane through multilayer absorption of gas molecules.

Analysis of the DFP/AFCS Systems for Compensating Gravity Distortions on the 70-Meter Antenna

NASA Technical Reports Server (NTRS)

Imbriale, William A.; Hoppe, Daniel J.; Rochblatt, David

2000-01-01

This paper presents the theoretical computations showing the expected performances for both systems. The basic analysis tool is a Physical Optics reflector analysis code that was ported to a parallel computer for faster execution times. There are several steps involved in computing the RF performance of the various systems. 1 . A model of the RF distortions of the main reflector is required. This model is based upon measured holography maps of the 70-meter antenna obtained at 3 elevation angles. The holography maps are then processed (using an appropriate gravity mechanical model of the dish) to provide surface distortion maps at all elevation angles. 2. From the surface distortion maps, ray optics is used to determine the theoretical shape of the DFP that will exactly phase compensate the distortions. 3. From the theoretical shape and a NASTRAN mechanical model of the plate, the actuator positions that generate a surface that provides the best RMS fit to the theoretical model are selected. Using the actuator positions and the NASTRAN model provides an accurate description of the actual mirror shape. 4. Starting from the mechanical drawings of the feed, a computed RF feed pattern is generated. This pattern is expanded into a set of spherical wave modes so that a complete near field analysis of the reflector system can be obtained. 5. For the array feed, the excitation coefficients that provide the maximum gain are computed using a phase conjugate technique. The basic experimental geometry consisted of a dual shaped 70-meter antenna system; a refocusing ellipse, a DFP and an array feed system. To provide physical insight to the systems performance, focal plane field plots are presented at several elevations. Curves of predicted performance are shown for the DFP system, monopulse tracking system, AFCS and combined DFP/AFCS system. The calculated results show that the combined DFP/AFCS system is capable of recovering the majority of the gain lost due to gravity distortion.

Genetic diversity analysis of nine chewing cane varieties (lines) and construction of their DNA fingerprints

USDA-ARS?s Scientific Manuscript database

In order to provide theoretical basis for variety identification and parental selection during sugarcane breeding process, the present study was conducted to analyze genetic diversity of nine chewing cane varieties (lines) and construct their DNA fingerprints. Combining twenty-one SSR molecular mark...

Language Learning Memoirs as a Gendered Genre.

ERIC Educational Resources Information Center

Pavlenko, Aneta

2001-01-01

Argues that researchers should approach language learning memoirs as a genre and not simply as ethnographic data, subject to content analysis. Using gender as a case in point, analyzes 16 full-length language memoirs and seven essays within a theoretical framework, which combines sociohistoric, sociocultural, and rhetorical analyses of the…

Visual Juxtaposition as Qualitative Inquiry in Educational Research

ERIC Educational Resources Information Center

Metcalfe, Amy Scott

2015-01-01

Visual juxtaposition is inquiry through contrast, facilitated by side-by-side positioning of two images, or images and text. When combined with a theoretical foundation that explores interactions between the material and discursive elements of visual data, juxtaposition creates opportunities for qualitative analysis that are not as readily…

Neutron die-away experiment for remote analysis of the surface of the moon and the planets, phase 3

NASA Technical Reports Server (NTRS)

Mills, W. R.; Allen, L. S.

1972-01-01

Continuing work on the two die-away measurements proposed to be made in the combined pulsed neutron experiment (CPNE) for analysis of lunar and planetary surfaces is described. This report documents research done during Phase 3. A general exposition of data analysis by the least-squares method and the related problem of the prediction of variance is given. A data analysis procedure for epithermal die-away data has been formulated. In order to facilitate the analysis, the number of independent material variables has been reduced to two: the hydrogen density and an effective oxygen density, the latter being determined uniquely from the nonhydrogeneous elemental composition. Justification for this reduction in the number of variables is based on a set of 27 new theoretical calculations. Work is described related to experimental calibration of the epithermal die-away measurement. An interim data analysis technique based solely on theoretical calculations seems to be adequate and will be used for future CPNE field tests.

Discussion of the Method to Determine the Ultimate Bearing Capacity of Soil Foundation

NASA Astrophysics Data System (ADS)

Du, Peng; Liu, Xiaoling; Zhang, Yangfu

2017-12-01

Combining literature examples, this paper has carried out Contrastive analysis of the theoretical formula method and finite element method about the ultimate bearing capacity of foundation, To verify rationality and superiority of the incremental load method in finite element ABAQUS in solving the bearing capacity of foundation soil. The study can provide certain reference for practical engineering calculation and analysis of foundation bearing capacity.

Experimental and theoretical investigations on the antioxidant activity of isoorientin from Crotalaria globosa

NASA Astrophysics Data System (ADS)

Deepha, V.; Praveena, R.; Sivakumar, Raman; Sadasivam, K.

2014-03-01

The increasing interests in naturally occurring flavonoids are well known for their bioactivity as antioxidants. The present investigations with combined experimental and theoretical methods are employed to determine the radical scavenging activity and phytochemicals present in Crotalaria globosa, a novel plant source. Preliminary quantification of ethanolic extract of leaves shows high phenolic and flavonoid content than root extract; also it is validated through DPPHrad assay. Further analysis is carried out with successive extracts of leaves of varying polarity of solvents. In DPPHrad and FRAP assays, ethyl acetate fraction (EtOAc) exhibit higher scavenging activity followed by ethanol fraction (EtOH) whereas in NOS assay ethanol fraction is slightly predominant over the EtOAc fraction. The LC-MS analysis provides tentative information about the presence of flavonoid C-glycoside in EtOAc fraction (yellow solid). Presence of flavonoid isorientin has been confirmed through isolation (PTLC) and detected by spectroscopy methods (UV-visible and 1H NMR). Utilizing B3LYP/6-311G (d,p) level of theory the structure and reactivity of flavonoid isoorientin theoretically have been explored. The analysis of the theoretical Bond dissociation energy values, for all Osbnd H sites of isoorientin reveals that minimum energy is required to dissociate H-atom from B-ring than A and C-rings. In order to validate the antioxidant characteristics of isoorientin the relevant molecular descriptors IP, HOMO-LUMO, Mulliken spin density analysis and molecular electrostatic potential surfaces have been computed and interpreted. From experimental and theoretical results, it is proved that isoorientin can act as potent antiradical scavenger in oxidative system.

Controlling and prevention of surface wrinkling via size-dependent critical wrinkling strain.

PubMed

Han, Xue; Zhao, Yan; Cao, Yanping; Lu, Conghua

2015-06-14

Surface wrinkling may occur in a film-substrate system when the applied strain exceeds the critical value. However, the practically required strain for the onset of surface wrinkling can be different from the theoretically predicted value. Here we investigate the film size effect-dependent critical strain for the mechanical strain-induced surface wrinkling via a combination of experiments and theoretical analysis. In the poly(dimethylsiloxane)-based system fabricated by the smart combination of mechanical straining and selective O2 plasma (OP) exposure through Cu grids, the film size effect on the critical wrinkling strain is systematically studied by considering OP exposure duration, the mesh number and geometry of Cu grids. Meanwhile, a simple analytical solution revealing the film size effect is well established, which shows good consistency with the experimental results. This study provides an experimental and theoretical basis for finely tuning the critical wrinkling strain in a simple and quantitative manner, which can find a wide range of applications in such fields as microelectronic circuits and optical devices, where controlling and/or prevention of surface wrinkling are of great importance.

A closed-loop time-alignment system for baseband combining

NASA Technical Reports Server (NTRS)

Feria, Y.

1994-01-01

In baseband combining, the key element is the time alignment of the baseband signals. This article describes a closed-loop time-alignment system that estimates and adjusts the relative delay between two baseband signals received from two different antennas for the signals to be coherently combined. This system automatically determines which signal is advanced and delays it accordingly with a resolution of a sample period. The performance of the loop is analyzed, and the analysis is verified through simulation. The variance of the delay estimates and the signal-to-noise ratio degradation in the simulations agree with the theoretical calculations.

Acoustic methodology review

NASA Technical Reports Server (NTRS)

Schlegel, R. G.

1982-01-01

It is important for industry and NASA to assess the status of acoustic design technology for predicting and controlling helicopter external noise in order for a meaningful research program to be formulated which will address this problem. The prediction methodologies available to the designer and the acoustic engineer are three-fold. First is what has been described as a first principle analysis. This analysis approach attempts to remove any empiricism from the analysis process and deals with a theoretical mechanism approach to predicting the noise. The second approach attempts to combine first principle methodology (when available) with empirical data to formulate source predictors which can be combined to predict vehicle levels. The third is an empirical analysis, which attempts to generalize measured trends into a vehicle noise prediction method. This paper will briefly address each.

The Analysis and Discussion in the Effective Application of the Dispatcher Training Based on Case Teaching Method with the Cause from the Action of the Gap Protection of Main Transformer

NASA Astrophysics Data System (ADS)

Yuanyuan, Xu; Zhengmao, Zhang; Xiang, Fang; Yuanshuai, Xu; Xinxin, Song

2018-03-01

The combination of theory and practice is a difficult problem on dispatcher training. Through a typical example of case, this paper provides an effective case teaching method for dispatcher training, and combines the theoretical discussion of the rule of experience with cases and achieves vividness. It helps students to understand and catch the key points of the theory, and improve their practical skills.

The Use of a Corpus in Contrastive Studies.

ERIC Educational Resources Information Center

Filipovic, Rudolf

1973-01-01

Before beginning the Serbocroatian-English Contrastive Project, it was necessary to determine whether to base the analysis on a corpus or on native intuitions. It seemed that the best method would combine the theoretical and the empirical. A translation method based on a corpus of text was adopted. The Brown University "Standard Sample of…

Fish out of Water: Refugee and International Students in Mainstream Australian Schools

ERIC Educational Resources Information Center

Dumenden, Iris E.; English, Rebecca

2013-01-01

In this paper, the authors combine Pierre Bourdieu's concept of hysteresis (the "fish out of water" experience) with the discourse historical approach to critical discourse analysis (CDA) as a theoretical and analytical framework through which they examine specific moments in the schooling experiences of one refugee student and one…

Audience and Witnessing: Research into Dramatherapy using Vignettes and aMSN Messenger

ERIC Educational Resources Information Center

Jones, Phil

2008-01-01

This article describes the process of research undertaken to examine therapists' responses to the concept of the core processes of change in dramatherapy. The research uses a combination of vignette description and analysis using aMSN messenger. The article describes the theoretical underpinning and rationale to the approach, and the…

Teaching Multidigit Multiplication: Combining Multiple Frameworks to Analyse a Class Episode

ERIC Educational Resources Information Center

Clivaz, Stéphane

2017-01-01

This paper provides an analysis of a teaching episode of the multidigit algorithm for multiplication, with a focus on the influence of the teacher's mathematical knowledge on their teaching. The theoretical framework uses Mathematical Knowledge for Teaching, mathematical pertinence of the teacher and structuration of the milieu in a descending and…

Characterization of 1,5-dimethoxynaphthalene by vibrational spectroscopy (FT-IR and FT-Raman) and density functional theory calculations.

PubMed

Kandasamy, M; Velraj, G; Kalaichelvan, S; Mariappan, G

2015-01-05

In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and natural bond orbital (NBO) analysis of 1,5-dimethoxynaphthalene. The optimized molecular structure, atomic charges, vibrational frequencies and natural bond orbital analysis of 1,5-dimethoxynaphthalene have been studied by performing DFT/B3LYP/6-31G(d,p) level of theory. The FTIR, FT-Raman spectra were recorded in the region of 4000-400 cm(-1) and 3500-50 cm(-1) respectively. The scaled wavenumbers are compared with the experimental values. The difference between the observed and scaled wavenumber values of the most fundamentals is very small. The formation of hydrogen bond was investigated in terms of the charge density by the NBO analysis. Natural Population Analysis (NPA) was used for charge determination in the title molecule. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

Information Presentation in Decision and Risk Analysis: Answered, Partly Answered, and Unanswered Questions.

PubMed

Keller, L Robin; Wang, Yitong

2017-06-01

For the last 30 years, researchers in risk analysis, decision analysis, and economics have consistently proven that decisionmakers employ different processes for evaluating and combining anticipated and actual losses, gains, delays, and surprises. Although rational models generally prescribe a consistent response, people's heuristic processes will sometimes lead them to be inconsistent in the way they respond to information presented in theoretically equivalent ways. We point out several promising future research directions by listing and detailing a series of answered, partly answered, and unanswered questions. © 2016 Society for Risk Analysis.

A computational system for aerodynamic design and analysis of supersonic aircraft. Part 1: General description and theoretical development

NASA Technical Reports Server (NTRS)

Middleton, W. D.; Lundry, J. L.

1976-01-01

An integrated system of computer programs was developed for the design and analysis of supersonic configurations. The system uses linearized theory methods for the calculation of surface pressures and supersonic area rule concepts in combination with linearized theory for calculation of aerodynamic force coefficients. Interactive graphics are optional at the user's request. Schematics of the program structure and the individual overlays and subroutines are described.

Advancing the detection of steady-state visual evoked potentials in brain-computer interfaces.

PubMed

Abu-Alqumsan, Mohammad; Peer, Angelika

2016-06-01

Spatial filtering has proved to be a powerful pre-processing step in detection of steady-state visual evoked potentials and boosted typical detection rates both in offline analysis and online SSVEP-based brain-computer interface applications. State-of-the-art detection methods and the spatial filters used thereby share many common foundations as they all build upon the second order statistics of the acquired Electroencephalographic (EEG) data, that is, its spatial autocovariance and cross-covariance with what is assumed to be a pure SSVEP response. The present study aims at highlighting the similarities and differences between these methods. We consider the canonical correlation analysis (CCA) method as a basis for the theoretical and empirical (with real EEG data) analysis of the state-of-the-art detection methods and the spatial filters used thereby. We build upon the findings of this analysis and prior research and propose a new detection method (CVARS) that combines the power of the canonical variates and that of the autoregressive spectral analysis in estimating the signal and noise power levels. We found that the multivariate synchronization index method and the maximum contrast combination method are variations of the CCA method. All three methods were found to provide relatively unreliable detections in low signal-to-noise ratio (SNR) regimes. CVARS and the minimum energy combination methods were found to provide better estimates for different SNR levels. Our theoretical and empirical results demonstrate that the proposed CVARS method outperforms other state-of-the-art detection methods when used in an unsupervised fashion. Furthermore, when used in a supervised fashion, a linear classifier learned from a short training session is able to estimate the hidden user intention, including the idle state (when the user is not attending to any stimulus), rapidly, accurately and reliably.

Including the effect of motion artifacts in noise and performance analysis of dual-energy contrast-enhanced mammography

NASA Astrophysics Data System (ADS)

Allec, N.; Abbaszadeh, S.; Scott, C. C.; Lewin, J. M.; Karim, K. S.

2012-12-01

In contrast-enhanced mammography (CEM), the dual-energy dual-exposure technique, which can leverage existing conventional mammography infrastructure, relies on acquiring the low- and high-energy images using two separate exposures. The finite time between image acquisition leads to motion artifacts in the combined image. Motion artifacts can lead to greater anatomical noise in the combined image due to increased mismatch of the background tissue in the images to be combined, however the impact has not yet been quantified. In this study we investigate a method to include motion artifacts in the dual-energy noise and performance analysis. The motion artifacts are included via an extended cascaded systems model. To validate the model, noise power spectra of a previous dual-energy clinical study are compared to that of the model. The ideal observer detectability is used to quantify the effect of motion artifacts on tumor detectability. It was found that the detectability can be significantly degraded when motion is present (e.g., detectability of 2.5 mm radius tumor decreased by approximately a factor of 2 for translation motion on the order of 1000 μm). The method presented may be used for a more comprehensive theoretical noise and performance analysis and fairer theoretical performance comparison between dual-exposure techniques, where motion artifacts are present, and single-exposure techniques, where low- and high-energy images are acquired simultaneously and motion artifacts are absent.

Including the effect of motion artifacts in noise and performance analysis of dual-energy contrast-enhanced mammography.

PubMed

Allec, N; Abbaszadeh, S; Scott, C C; Lewin, J M; Karim, K S

2012-12-21

In contrast-enhanced mammography (CEM), the dual-energy dual-exposure technique, which can leverage existing conventional mammography infrastructure, relies on acquiring the low- and high-energy images using two separate exposures. The finite time between image acquisition leads to motion artifacts in the combined image. Motion artifacts can lead to greater anatomical noise in the combined image due to increased mismatch of the background tissue in the images to be combined, however the impact has not yet been quantified. In this study we investigate a method to include motion artifacts in the dual-energy noise and performance analysis. The motion artifacts are included via an extended cascaded systems model. To validate the model, noise power spectra of a previous dual-energy clinical study are compared to that of the model. The ideal observer detectability is used to quantify the effect of motion artifacts on tumor detectability. It was found that the detectability can be significantly degraded when motion is present (e.g., detectability of 2.5 mm radius tumor decreased by approximately a factor of 2 for translation motion on the order of 1000 μm). The method presented may be used for a more comprehensive theoretical noise and performance analysis and fairer theoretical performance comparison between dual-exposure techniques, where motion artifacts are present, and single-exposure techniques, where low- and high-energy images are acquired simultaneously and motion artifacts are absent.

Latent morpho-semantic analysis : multilingual information retrieval with character n-grams and mutual information.

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

Bader, Brett William; Chew, Peter A.; Abdelali, Ahmed

We describe an entirely statistics-based, unsupervised, and language-independent approach to multilingual information retrieval, which we call Latent Morpho-Semantic Analysis (LMSA). LMSA overcomes some of the shortcomings of related previous approaches such as Latent Semantic Analysis (LSA). LMSA has an important theoretical advantage over LSA: it combines well-known techniques in a novel way to break the terms of LSA down into units which correspond more closely to morphemes. Thus, it has a particular appeal for use with morphologically complex languages such as Arabic. We show through empirical results that the theoretical advantages of LMSA can translate into significant gains in precisionmore » in multilingual information retrieval tests. These gains are not matched either when a standard stemmer is used with LSA, or when terms are indiscriminately broken down into n-grams.« less

Mobility and Position Error Analysis of a Complex Planar Mechanism with Redundant Constraints

NASA Astrophysics Data System (ADS)

Sun, Qipeng; Li, Gangyan

2018-03-01

Nowadays mechanisms with redundant constraints have been created and attracted much attention for their merits. The mechanism of the redundant constraints in a mechanical system is analyzed in this paper. A analysis method of Planar Linkage with a repetitive structure is proposed to get the number and type of constraints. According to the difference of applications and constraint characteristics, the redundant constraints are divided into the theoretical planar redundant constraints and the space-planar redundant constraints. And the calculation formula for the number of redundant constraints and type of judging method are carried out. And a complex mechanism with redundant constraints is analyzed of the influence about redundant constraints on mechanical performance. With the combination of theoretical derivation and simulation research, a mechanism analysis method is put forward about the position error of complex mechanism with redundant constraints. It points out the direction on how to eliminate or reduce the influence of redundant constraints.

Prototypes reflect normative perceptions: implications for the development of reasoned action theory.

PubMed

Hennessy, Michael; Bleakley, Amy; Ellithorpe, Morgan

2018-03-01

The reasoned action approach is one of the most successful behavioral theories in the history of social psychology. This study outlines the theoretical principles of reasoned action and considers when it is appropriate to augment it with a new variable. To demonstrate, we use survey data collected from a 4 to 17 year old U.S. adolescents to test how the 'prototype' variables fit into reasoned action approach. Through confirmatory factor analysis, we find that the prototype measures are normative pressure measures and when treated as a separate theoretical construct, prototype identity is not completely mediated by the proximal predictors of behavioral intention. We discuss the assumptions of the two theories and finally consider the distinction between augmenting a specific theory versus combining measures derived from different theoretical perspectives.

Ten deg off-axis tensile test for intralaminar shear characterization of fiber composites

NASA Technical Reports Server (NTRS)

Chamis, C. C.; Sinclair, J. H.

1976-01-01

A combined theoretical and experimental investigation was conducted to assess the suitability of the 10 deg off-axis tensile test specimen for the intralaminar shear characterization of unidirectional composites. Composite mechanics, a combined-stress failure criterion, and a finite element analysis were used to determine theoretically the stress-strain variation across the specimen width and the relative stress and strain magnitudes at the 10 deg plane. Strain gages were used to measure the strain variation across the specimen width at specimen midlength and near the end tabs. Specimens from Mod-I/epoxy, T-300/epoxy, and S-glass/epoxy were used in the experimental program. It was found that the 10 deg off-axis tensile test specimen is suitable for intralaminar shear characterization and it is recommended that it should be considered as a possible standard test specimen for such a characterization.

Model and particle-in-cell simulation of ion energy distribution in collisionless sheath

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

Zhou, Zhuwen, E-mail: zzwwdxy@gznc.edu.cn; Key Laboratory of Photoelectron Materials Design and Simulation in Guizhou Province, Guiyang 550018; Scientific Research Innovation Team in Plasma and Functional Thin Film Materials in Guizhou Province, Guiyang 550018

2015-06-15

In this paper, we propose a self-consistent theoretical model, which is described by the ion energy distributions (IEDs) in collisionless sheaths, and the analytical results for different combined dc/radio frequency (rf) capacitive coupled plasma discharge cases, including sheath voltage errors analysis, are compared with the results of numerical simulations using a one-dimensional plane-parallel particle-in-cell (PIC) simulation. The IEDs in collisionless sheaths are performed on combination of dc/rf voltage sources electrodes discharge using argon as the process gas. The incident ions on the grounded electrode are separated, according to their different radio frequencies, and dc voltages on a separated electrode, themore » IEDs, and widths of energy in sheath and the plasma sheath thickness are discussed. The IEDs, the IED widths, and sheath voltages by the theoretical model are investigated and show good agreement with PIC simulations.« less

Molecular structure and conformational composition of 1,3-dihydroxyacetone studied by combined analysis of gas-phase electron diffraction data, rotational constants, and results of theoretical calculations. Ideal gas thermodynamic properties of 1,3-dihydroxyacetone.

PubMed

Dorofeeva, Olga V; Vogt, Natalja; Vogt, Jürgen; Popik, Mikhail V; Rykov, Anatolii N; Vilkov, Lev V

2007-07-19

The molecular structure of 1,3-dihydroxyacetone (DHA) has been studied by gas-phase electron diffraction (GED), combined analysis of GED and microwave (MW) data, ab initio, and density functional theory calculations. The equilibrium re structure of DHA was determined by a joint analysis of the GED data and rotational constants taken from the literature. The anharmonic vibrational corrections to the internuclear distances (re-ra) and to the rotational constants (B(i)e-B(i)0) needed for the estimation of the re structure were calculated from the B3LYP/cc-pVTZ cubic force field. It was found that the experimental data are well reproduced by assuming that DHA consists of a mixture of three conformers. The most stable conformer of C2v symmetry has two hydrogen bonds, whereas the next two lowest energy conformers (Cs and C1 symmetry) have one hydrogen bond and their abundance is about 30% in total. A combined analysis of GED and MW data led to the following equilibrium structural parameters (re) of the most abundant conformer of DHA (the uncertainties in parentheses are 3 times the standard deviations): r(C=O)=1.215(2) A, r(C-C)=1.516(2) A, r(C-O)=1.393(2) A, r(C-H)=1.096(4) A, r(O-H)=0.967(4) A, angleC-C=O=119.9(2) degrees, angleC-C-O=111.0(2) degrees, angleC-C-H=108.2(7) degrees, angleC-O-H=106.5(7) degrees. These structural parameters reproduce the experimental B(i)0 values within 0.05 MHz. The experimental structural parameters are in good agreement with those obtained from theoretical calculations. Ideal gas thermodynamic functions (S degrees (T), C degrees p(T), and H degrees (T)-H degrees (0)) of DHA were calculated on the basis of experimental and theoretical molecular parameters obtained in this work. The enthalpy of formation of DHA, -523+/-4 kJ/mol, was calculated by the atomization procedure using the G3X method.

The Internal Efficiency in Higher Education: An Analysis Based on Economies of Scope

ERIC Educational Resources Information Center

Gang, Cheng; Keming, Wu

2008-01-01

Among the studies of the internal efficiency in higher education, most have focused on the scale of university (the economies of scale), but little on internal operating efficiency in higher education, especially on the combined efficiency of outputs (the economies of scope). There are few theoretical discussions or experimental research on…

How Welfare States Shape the Gender Pay Gap: A Theoretical and Comparative Analysis

ERIC Educational Resources Information Center

Mandel, Hadas; Shalev, Michael

2009-01-01

We assess the impact of the welfare state on cross-national variation in the gender wage gap. Earnings inequality between men and women is conceptualized as resulting from their different locations in the class hierarchy, combined with the severity of wage differentials between and within classes. This decomposition contributes to identifying…

Distance Education Technology for the New Millennium Compressed Video Teaching. ZIFF Papiere 101.

ERIC Educational Resources Information Center

Keegan, Desmond

This monograph combines an examination of theoretical issues raised by the introduction of two-way video and similar systems into distance education (DE) with practical advice on using compressed video systems in DE programs. Presented in the first half of the monograph are the following: analysis of the intrinsic links between DE and technology…

How the embryonic chick brain twists.

PubMed

Chen, Zi; Guo, Qiaohang; Dai, Eric; Forsch, Nickolas; Taber, Larry A

2016-11-01

During early development, the tubular embryonic chick brain undergoes a combination of progressive ventral bending and rightward torsion, one of the earliest organ-level left-right asymmetry events in development. Existing evidence suggests that bending is caused by differential growth, but the mechanism for the predominantly rightward torsion of the embryonic brain tube remains poorly understood. Here, we show through a combination of in vitro experiments, a physical model of the embryonic morphology and mechanics analysis that the vitelline membrane (VM) exerts an external load on the brain that drives torsion. Our theoretical analysis showed that the force is of the order of 10 micronewtons. We also designed an experiment to use fluid surface tension to replace the mechanical role of the VM, and the estimated magnitude of the force owing to surface tension was shown to be consistent with the above theoretical analysis. We further discovered that the asymmetry of the looping heart determines the chirality of the twisted brain via physical mechanisms, demonstrating the mechanical transfer of left-right asymmetry between organs. Our experiments also implied that brain flexure is a necessary condition for torsion. Our work clarifies the mechanical origin of torsion and the development of left-right asymmetry in the early embryonic brain. © 2016 The Author(s).

A collocation-shooting method for solving fractional boundary value problems

NASA Astrophysics Data System (ADS)

Al-Mdallal, Qasem M.; Syam, Muhammed I.; Anwar, M. N.

2010-12-01

In this paper, we discuss the numerical solution of special class of fractional boundary value problems of order 2. The method of solution is based on a conjugating collocation and spline analysis combined with shooting method. A theoretical analysis about the existence and uniqueness of exact solution for the present class is proven. Two examples involving Bagley-Torvik equation subject to boundary conditions are also presented; numerical results illustrate the accuracy of the present scheme.

Experimental and theoretical spectroscopic studies of anticancer drug rosmarinic acid using HF and density functional theory.

PubMed

Mariappan, G; Sundaraganesan, N; Manoharan, S

2012-11-01

In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of anticancer drug of rosmarinic acid. The optimized molecular structure, atomic charges, vibrational frequencies, natural bond orbital analysis and ultraviolet-visible spectral interpretation of rosmarinic acid have been studied by performing HF and DFT/B3LYP/6-31G(d,p) level of theory. The FT-IR (solid and solution phase), FT-Raman (solid phase) spectra were recorded in the region 4000-400 and 3500-50 cm(-1), respectively. The UV-Visible absorption spectra of the compound that dissolved in ethanol were recorded in the range of 200-800 nm. The scaled wavenumbers are compared with the experimental values. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The formation of hydrogen bond was investigated in terms of the charge density by the NBO calculations. Based on the UV spectra and TD-DFT calculations, the electronic structure and the assignments of the absorption bands were carried out. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations. Copyright © 2012 Elsevier B.V. All rights reserved.

Decision support models for solid waste management: Review and game-theoretic approaches

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

Karmperis, Athanasios C., E-mail: athkarmp@mail.ntua.gr; Army Corps of Engineers, Hellenic Army General Staff, Ministry of Defence; Aravossis, Konstantinos

Highlights: ► The mainly used decision support frameworks for solid waste management are reviewed. ► The LCA, CBA and MCDM models are presented and their strengths, weaknesses, similarities and possible combinations are analyzed. ► The game-theoretic approach in a solid waste management context is presented. ► The waste management bargaining game is introduced as a specific decision support framework. ► Cooperative and non-cooperative game-theoretic approaches to decision support for solid waste management are discussed. - Abstract: This paper surveys decision support models that are commonly used in the solid waste management area. Most models are mainly developed within three decisionmore » support frameworks, which are the life-cycle assessment, the cost–benefit analysis and the multi-criteria decision-making. These frameworks are reviewed and their strengths and weaknesses as well as their critical issues are analyzed, while their possible combinations and extensions are also discussed. Furthermore, the paper presents how cooperative and non-cooperative game-theoretic approaches can be used for the purpose of modeling and analyzing decision-making in situations with multiple stakeholders. Specifically, since a waste management model is sustainable when considering not only environmental and economic but also social aspects, the waste management bargaining game is introduced as a specific decision support framework in which future models can be developed.« less

An experimental and theoretical investigation into the electronically excited states of para-benzoquinone

NASA Astrophysics Data System (ADS)

Jones, D. B.; Limão-Vieira, P.; Mendes, M.; Jones, N. C.; Hoffmann, S. V.; da Costa, R. F.; Varella, M. T. do N.; Bettega, M. H. F.; Blanco, F.; García, G.; Ingólfsson, O.; Lima, M. A. P.; Brunger, M. J.

2017-05-01

We report on a combination of experimental and theoretical investigations into the structure of electronically excited para-benzoquinone (pBQ). Here synchrotron photoabsorption measurements are reported over the 4.0-10.8 eV range. The higher resolution obtained reveals previously unresolved pBQ spectral features. Time-dependent density functional theory calculations are used to interpret the spectrum and resolve discrepancies relating to the interpretation of the Rydberg progressions. Electron-impact energy loss experiments are also reported. These are combined with elastic electron scattering cross section calculations performed within the framework of the independent atom model-screening corrected additivity rule plus interference (IAM-SCAR + I) method to derive differential cross sections for electronic excitation of key spectral bands. A generalized oscillator strength analysis is also performed, with the obtained results demonstrating that a cohesive and reliable quantum chemical structure and cross section framework has been established. Within this context, we also discuss some issues associated with the development of a minimal orbital basis for the single configuration interaction strategy to be used for our high-level low-energy electron scattering calculations that will be carried out as a subsequent step in this joint experimental and theoretical investigation.

Phenomenological analysis of thermal hysteresis in Ni-Mn-Ga Heusler alloys

NASA Astrophysics Data System (ADS)

Zagrebin, M. A.; Sokolovskiy, V. V.; Buchelnikov, V. D.

2018-05-01

The manipulation of thermal hysteresis in Ni-Mn-Ga Heusler alloys with coupled magnetostructural phase transition is studied theoretically using the Landau theory, including magnetic, elastic and crystal lattice modulation order parameters as well as an external magnetic field. It is shown that for the assigned combination of phenomenological parameters, in the phase diagrams, the Austenite-Martensite first-order phase transition has a finite (critical) point in which the thermal hysteresis is disappeared. Moreover, this point depends on the relation between modulation and elastic constants as well as on the magnetic field. Obtained results have been compared with other theoretical end experimental data.

Gain-clamped semiconductor optical amplifiers based on compensating light: Theoretical model and performance analysis

NASA Astrophysics Data System (ADS)

Jia, Xin-Hong; Wu, Zheng-Mao; Xia, Guang-Qiong

2006-12-01

It is well known that the gain-clamped semiconductor optical amplifier (GC-SOA) based on lasing effect is subject to transmission rate restriction because of relaxation oscillation. The GC-SOA based on compensating effect between signal light and amplified spontaneous emission by combined SOA and fiber Bragg grating (FBG) can be used to overcome this problem. In this paper, the theoretical model on GC-SOA based on compensating light has been constructed. The numerical simulations demonstrate that good gain and noise figure characteristics can be realized by selecting reasonably the FBG insertion position, the peak reflectivity of FBG and the biasing current of GC-SOA.

Prototypes Reflect Normative Perceptions: Implications for the Development of Reasoned Action Theory

PubMed Central

Hennessy, Michael; Bleakley, Amy; Ellithorpe, Morgan

2017-01-01

The reasoned action approach is one of the most successful behavioral theories in the history of social psychology. This study outlines the theoretical principles of reasoned action and considers when it is appropriate to augment it with a new variable. To demonstrate, we use survey data collected from a 4–17 year old U.S. adolescents to test how the “prototype” variables fit into reasoned action approach. Through confirmatory factor analysis, we find that the prototype measures are normative pressure measures and when treated as a separate theoretical construct, prototype identity is not completely mediated by the proximal predictors of behavioral intention. We discuss the assumptions of the two theories and finally consider the distinction between augmenting a specific theory versus combining measures derived from different theoretical perspectives. PMID:28612624

Theoretical and experimental research on diversity reception technology in NLOS UV communication system.

PubMed

Han, Dahai; Liu, Yile; Zhang, Kai; Luo, Pengfei; Zhang, Min

2012-07-02

Diversity reception technology is introduced into ultraviolet communication area in this article with theory analysis and practical experiment. The idea of diversity reception was known as a critical effective method in wireless communication area that improves the Gain significantly especially for the multi-scattering channel. A theoretical modeling and simulation method are proposed to depict the principle and feasibility of diversity reception adopted in UV communication. Besides, an experimental test-bed using ultraviolet LED and dual receiver of photomultiplier tube is setup to characterize the effects of diversity receiving in non-line-of-sight (NLOS) ultraviolet communication system. The experiment results are compared with the theoretical ones to verify the accuracy of theoretical modeling and the effect of diversity reception. Equal gain combining (EGC) method was adopted as the diversity mechanism in this paper. The research results of theory and experiment provide insight into the channel characteristics and achievable capabilities of ultraviolet communication system with diversity receiving method.

Local Laplacian Coding From Theoretical Analysis of Local Coding Schemes for Locally Linear Classification.

PubMed

Pang, Junbiao; Qin, Lei; Zhang, Chunjie; Zhang, Weigang; Huang, Qingming; Yin, Baocai

2015-12-01

Local coordinate coding (LCC) is a framework to approximate a Lipschitz smooth function by combining linear functions into a nonlinear one. For locally linear classification, LCC requires a coding scheme that heavily determines the nonlinear approximation ability, posing two main challenges: 1) the locality making faraway anchors have smaller influences on current data and 2) the flexibility balancing well between the reconstruction of current data and the locality. In this paper, we address the problem from the theoretical analysis of the simplest local coding schemes, i.e., local Gaussian coding and local student coding, and propose local Laplacian coding (LPC) to achieve the locality and the flexibility. We apply LPC into locally linear classifiers to solve diverse classification tasks. The comparable or exceeded performances of state-of-the-art methods demonstrate the effectiveness of the proposed method.

Information Retrieval and Graph Analysis Approaches for Book Recommendation.

PubMed

Benkoussas, Chahinez; Bellot, Patrice

2015-01-01

A combination of multiple information retrieval approaches is proposed for the purpose of book recommendation. In this paper, book recommendation is based on complex user's query. We used different theoretical retrieval models: probabilistic as InL2 (Divergence from Randomness model) and language model and tested their interpolated combination. Graph analysis algorithms such as PageRank have been successful in Web environments. We consider the application of this algorithm in a new retrieval approach to related document network comprised of social links. We called Directed Graph of Documents (DGD) a network constructed with documents and social information provided from each one of them. Specifically, this work tackles the problem of book recommendation in the context of INEX (Initiative for the Evaluation of XML retrieval) Social Book Search track. A series of reranking experiments demonstrate that combining retrieval models yields significant improvements in terms of standard ranked retrieval metrics. These results extend the applicability of link analysis algorithms to different environments.

Information Retrieval and Graph Analysis Approaches for Book Recommendation

PubMed Central

Benkoussas, Chahinez; Bellot, Patrice

2015-01-01

A combination of multiple information retrieval approaches is proposed for the purpose of book recommendation. In this paper, book recommendation is based on complex user's query. We used different theoretical retrieval models: probabilistic as InL2 (Divergence from Randomness model) and language model and tested their interpolated combination. Graph analysis algorithms such as PageRank have been successful in Web environments. We consider the application of this algorithm in a new retrieval approach to related document network comprised of social links. We called Directed Graph of Documents (DGD) a network constructed with documents and social information provided from each one of them. Specifically, this work tackles the problem of book recommendation in the context of INEX (Initiative for the Evaluation of XML retrieval) Social Book Search track. A series of reranking experiments demonstrate that combining retrieval models yields significant improvements in terms of standard ranked retrieval metrics. These results extend the applicability of link analysis algorithms to different environments. PMID:26504899

Aeropropulsion 1987. Session 2: Aeropropulsion Structures Research

NASA Technical Reports Server (NTRS)

1987-01-01

Aeropropulsion systems present unique problems to the structural engineer. The extremes in operating temperatures, rotational effects, and behaviors of advanced material systems combine into complexities that require advances in many scientific disciplines involved in structural analysis and design procedures. This session provides an overview of the complexities of aeropropulsion structures and the theoretical, computational, and experimental research conducted to achieve the needed advances.

Relative loading on biplane wings

NASA Technical Reports Server (NTRS)

Diehl, Walter S

1934-01-01

Recent improvements in stress analysis methods have made it necessary to revise and to extend the loading curves to cover all conditions of flight. This report is concerned with a study of existing biplane data by combining the experimental and theoretical data to derive a series of curves from which the lift curves of the individual wings of a biplane may be obtained.

H-binding of size- and polarity-fractionated soil and lignite humic acids after removal of metal and ash components.

PubMed

Drosos, Marios; Leenheer, Jerry A; Avgeropoulos, Apostolos; Deligiannakis, Yiannis

2014-03-01

A fractionation technique, combining dialysis removal of metal and ash components with hydrofluoric acid and pH 10 citrate buffer followed by chromatography of dialysis permeate on XAD-8 resin at decreasing pH values, has been applied to lignite humic acid (lignite-HA) and soil humic acid (soil-HA). H-binding data and non ideal competitive adsorption-Donnan model parameters were obtained for the HA fractions by theoretical analysis of H-binding data which reveal a significant increase of the carboxyl and the phenolic charge for the lignite-HA fractions vs. the parental lignite humic acid (LParentalHA). The fractionated lignite-HA material consisted mainly of permeate fractions, some of which were fulvic acid-like. The fractionated soil-HA material consisted mainly of large macromolecular structures that did not permeate the dialysis membrane during deashing. Chargeable groups had comparable concentrations in soil-HA fractions and parental soil humic acid (SParentalHA), indicating minimal interference of ash components with carboxyl and phenolic (and/or enolic) groups. Fractionation of HA, combined with theoretical analysis of H-binding, can distinguish the supramolecular vs. macromolecular nature of fractions within the same parental HA.

H-binding of size- and polarity-fractionated soil and lignite humic acids after removal of metal and ash components

USGS Publications Warehouse

Drosos, Marios; Leenheer, Jerry A.; Avgeropoulos, Apostolos; Deligiannakis, Yiannis

2014-01-01

A fractionation technique, combining dialysis removal of metal and ash components with hydrofluoric acid and pH 10 citrate buffer followed by chromatography of dialysis permeate on XAD-8 resin at decreasing pH values, has been applied to lignite humic acid (lignite-HA) and soil humic acid (soil-HA). H-binding data and non ideal competitive adsorption-Donnan model parameters were obtained for the HA fractions by theoretical analysis of H-binding data which reveal a significant increase of the carboxyl and the phenolic charge for the lignite-HA fractions vs. the parental lignite humic acid (LParentalHA). The fractionated lignite-HA material consisted mainly of permeate fractions, some of which were fulvic acid-like. The fractionated soil-HA material consisted mainly of large macromolecular structures that did not permeate the dialysis membrane during deashing. Chargeable groups had comparable concentrations in soil-HA fractions and parental soil humic acid (SParentalHA), indicating minimal interference of ash components with carboxyl and phenolic (and/or enolic) groups. Fractionation of HA, combined with theoretical analysis of H-binding, can distinguish the supramolecular vs. macromolecular nature of fractions within the same parental HA.

SAXS Combined with UV-vis Spectroscopy and QELS: Accurate Characterization of Silver Sols Synthesized in Polymer Matrices.

PubMed

Bulavin, Leonid; Kutsevol, Nataliya; Chumachenko, Vasyl; Soloviov, Dmytro; Kuklin, Alexander; Marynin, Andrii

2016-12-01

The present work demonstrates a validation of small-angle X-ray scattering (SAXS) combining with ultra violet and visible (UV-vis) spectroscopy and quasi-elastic light scattering (QELS) analysis for characterization of silver sols synthesized in polymer matrices. Polymer matrix internal structure and polymer chemical nature actually controlled the sol size characteristics. It was shown that for precise analysis of nanoparticle size distribution these techniques should be used simultaneously. All applied methods were in good agreement for the characterization of size distribution of small particles (less than 60 nm) in the sols. Some deviations of the theoretical curves from the experimental ones were observed. The most probable cause is that nanoparticles were not entirely spherical in form.

Concept analysis of moral courage in nursing: A hybrid model.

PubMed

Sadooghiasl, Afsaneh; Parvizy, Soroor; Ebadi, Abbas

2018-02-01

Moral courage is one of the most fundamental virtues in the nursing profession, however, little attention has been paid to it. As a result, no exact and clear definition of moral courage has ever been accessible. This study is carried out for the purposes of defining and clarifying its concept in the nursing profession. This study used a hybrid model of concept analysis comprising three phases, namely, a theoretical phase, field work phase, and a final analysis phase. To find relevant literature, electronic search of valid databases was utilized using keywords related to the concept of courage. Field work data were collected over an 11 months' time period from 2013 to 2014. In the field work phase, in-depth interviews were performed with 10 nurses. The conventional content analysis was used in two theoretical and field work phases using Graneheim and Lundman stages, and the results were combined in the final analysis phase. Ethical consideration: Permission for this study was obtained from the ethics committee of Tehran University of Medical Sciences. Oral and written informed consent was received from the participants. From the sum of 750 gained titles in theoretical phase, 26 texts were analyzed. The analysis resulted in 494 codes in text analysis and 226 codes in interview analysis. The literature review in the theoretical phase revealed two features of inherent-transcendental characteristics, two of which possessed a difficult nature. Working in the field phase added moral self-actualization characteristic, rationalism, spiritual beliefs, and scientific-professional qualifications to the feature of the concept. Moral courage is a pure and prominent characteristic of human beings. The antecedents of moral courage include model orientation, model acceptance, rationalism, individual excellence, acquiring academic and professional qualification, spiritual beliefs, organizational support, organizational repression, and internal and external personal barriers. Professional excellence resulting from moral courage can be crystallized in the form of provision of professional care, creating peace of mind, and the nurse's decision making and proper functioning.

Phase stabilization of multidimensional amplification architectures for ultrashort pulses

NASA Astrophysics Data System (ADS)

Müller, M.; Kienel, M.; Klenke, A.; Eidam, T.; Limpert, J.; Tünnermann, A.

2015-03-01

The active phase stabilization of spatially and temporally combined ultrashort pulses is investigated theoretically and experimentally. Particularly, considering a combining scheme applying 2 amplifier channels and 4 divided-pulse replicas a bistable behavior is observed. The reason is mutual influence of the optical error signals that is intrinsic to temporal polarization beam combining. A successful mitigation strategy is proposed and is analyzed theoretically and experimentally.

Experimental and theoretical oscillator strengths of Mg I for accurate abundance analysis

NASA Astrophysics Data System (ADS)

Pehlivan Rhodin, A.; Hartman, H.; Nilsson, H.; Jönsson, P.

2017-02-01

Context. With the aid of stellar abundance analysis, it is possible to study the galactic formation and evolution. Magnesium is an important element to trace the α-element evolution in our Galaxy. For chemical abundance analysis, such as magnesium abundance, accurate and complete atomic data are essential. Inaccurate atomic data lead to uncertain abundances and prevent discrimination between different evolution models. Aims: We study the spectrum of neutral magnesium from laboratory measurements and theoretical calculations. Our aim is to improve the oscillator strengths (f-values) of Mg I lines and to create a complete set of accurate atomic data, particularly for the near-IR region. Methods: We derived oscillator strengths by combining the experimental branching fractions with radiative lifetimes reported in the literature and computed in this work. A hollow cathode discharge lamp was used to produce free atoms in the plasma and a Fourier transform spectrometer recorded the intensity-calibrated high-resolution spectra. In addition, we performed theoretical calculations using the multiconfiguration Hartree-Fock program ATSP2K. Results: This project provides a set of experimental and theoretical oscillator strengths. We derived 34 experimental oscillator strengths. Except from the Mg I optical triplet lines (3p 3P°0,1,2-4s 3S1), these oscillator strengths are measured for the first time. The theoretical oscillator strengths are in very good agreement with the experimental data and complement the missing transitions of the experimental data up to n = 7 from even and odd parity terms. We present an evaluated set of oscillator strengths, gf, with uncertainties as small as 5%. The new values of the Mg I optical triplet line (3p 3P°0,1,2-4s 3S1) oscillator strength values are 0.08 dex larger than the previous measurements.

Theoretical and experimental studies of 3β-acetoxy-5α-cholestan-6-one oxime

NASA Astrophysics Data System (ADS)

Khan, Azhar U.; Avecillia, Fernando; Malik, Nazia; Khan, Md. Shahzad; Khan, Mohd Shahid; Mushtaque, Md.

2016-10-01

Steroidal oxime (3β-acetoxy-5α-cholestan- 6-one oxime) has been synthesized using microwave-induced reaction in 3.5 min using saturated steroidal ketone and aqueous hydroxylamine hydrochloride in ethanol. The structure of the compound was elucidated by UV, IR, 1H NMR and X-ray single crystal structure. The computational quantum chemical studies like, IR, UV analysis were performed by density functional theory (DFT) at Becke-3-Lee-Yang-Parr(B3LYP) exchange-correlation functional in combination with 6-31++G(d,p) basis sets. The harmonic vibrational frequencies, the optimized geometric parameters have been interpreted and compared with experimental values. Theoretical wavelength at 214.88 cm-1 correspond to the experimental value 214.0 cm-1. The nature of this transition is n → π*. The theoretical results are in good agreement with experiment results.

Low temperature FTIR, Raman, NMR spectroscopic and theoretical study of hydroxyethylammonium picrate

NASA Astrophysics Data System (ADS)

Sudharsana, N.; Sharma, A.; Kuş, N.; Fausto, R.; Luísa Ramos, M.; Krishnakumar, V.; Pal, R.; Guru Row, T. N.; Nagalakshmi, R.

2016-01-01

A combined experimental (infrared, Raman and NMR) and theoretical quantum chemical study is performed on the charge-transfer complex hydroxyethylammonium picrate (HEAP). The infrared (IR) spectra for HEAP were recorded at various temperatures, ranging from 16 K to 299 K, and the Raman spectrum was recorded at room temperature. A comparison of the experimental IR and Raman spectra with the corresponding calculated spectra was done, in order to facilitate interpretation of the experimental data. Formation of the HEAP complex is evidenced by the presence of the most prominent characteristic bands of the constituting groups of the charge-transfer complex [e.g., NH3+, CO- and NO2]. Vibrational spectroscopic analysis, together with natural bond orbital (NBO) and theoretical charge density analysis in the crystalline phase, was used to shed light on relevant structural details of HEAP resulting from deprotonation of picric acid followed by formation of a hydrogen bond of the N-H⋯OC type between the hydroxyethylammonium cation and the picrate. 13C and 1H NMR spectroscopic analysis are also presented for the DMSO-d6 solution of the compound revealing that in that medium the HEAP crystal dissolves forming the free picrate and hydroxyethylammonium ions. Finally, the electron excitation analysis of HEAP was performed in an attempt to determine the nature of the most important excited states responsible for the NLO properties exhibited by the compound.

Venus surface roughness and Magellan stereo data

NASA Technical Reports Server (NTRS)

Maurice, Kelly E.; Leberl, Franz W.; Norikane, L.; Hensley, Scott

1994-01-01

Presented are results of some studies to develop tools useful for the analysis of Venus surface shape and its roughness. Actual work was focused on Maxwell Montes. The analyses employ data acquired by means of NASA's Magellan satellite. The work is primarily concerned with deriving measurements of the Venusian surface using Magellan stereo SAR. Roughness was considered by means of a theoretical analyses based on digital elevation models (DEM's), on single Magellan radar images combined with radiometer data, and on the use of multiple overlapping Magellan radar images from cycles 1, 2, and 3, again combined with collateral radiometer data.

Development of a global model for atmospheric backscatter at CO2 wavelengths

NASA Technical Reports Server (NTRS)

Kent, G. S.; Wang, P. H.; Farrukh, U.; Deepak, A.; Patterson, E. M.

1986-01-01

The variation of the aerosol backscattering at 10.6 micrometers within the free troposphere was investigated and a model to describe this variation was developed. The analysis combines theoretical modeling with the results contained within three independent data sets. The data sets used were obtained by the SAGE I/SAM II satellite experiments, the GAMETAG flight series, and by direct backscatter measurements. The theoretical work includes use of a bimodal, two component aerosol model, and the study of the microphysical and associated optical changes occurring within an aerosol plume. A consistent picture is obtained that describes the variation of the aerosol backscattering function in the free troposphere with altitude, latitude, and season.

Informational analysis for compressive sampling in radar imaging.

PubMed

Zhang, Jingxiong; Yang, Ke

2015-03-24

Compressive sampling or compressed sensing (CS) works on the assumption of the sparsity or compressibility of the underlying signal, relies on the trans-informational capability of the measurement matrix employed and the resultant measurements, operates with optimization-based algorithms for signal reconstruction and is thus able to complete data compression, while acquiring data, leading to sub-Nyquist sampling strategies that promote efficiency in data acquisition, while ensuring certain accuracy criteria. Information theory provides a framework complementary to classic CS theory for analyzing information mechanisms and for determining the necessary number of measurements in a CS environment, such as CS-radar, a radar sensor conceptualized or designed with CS principles and techniques. Despite increasing awareness of information-theoretic perspectives on CS-radar, reported research has been rare. This paper seeks to bridge the gap in the interdisciplinary area of CS, radar and information theory by analyzing information flows in CS-radar from sparse scenes to measurements and determining sub-Nyquist sampling rates necessary for scene reconstruction within certain distortion thresholds, given differing scene sparsity and average per-sample signal-to-noise ratios (SNRs). Simulated studies were performed to complement and validate the information-theoretic analysis. The combined strategy proposed in this paper is valuable for information-theoretic orientated CS-radar system analysis and performance evaluation.

Error of the slanted edge method for measuring the modulation transfer function of imaging systems.

PubMed

Xie, Xufen; Fan, Hongda; Wang, Hongyuan; Wang, Zebin; Zou, Nianyu

2018-03-01

The slanted edge method is a basic approach for measuring the modulation transfer function (MTF) of imaging systems; however, its measurement accuracy is limited in practice. Theoretical analysis of the slanted edge MTF measurement method performed in this paper reveals that inappropriate edge angles and random noise reduce this accuracy. The error caused by edge angles is analyzed using sampling and reconstruction theory. Furthermore, an error model combining noise and edge angles is proposed. We verify the analyses and model with respect to (i) the edge angle, (ii) a statistical analysis of the measurement error, (iii) the full width at half-maximum of a point spread function, and (iv) the error model. The experimental results verify the theoretical findings. This research can be referential for applications of the slanted edge MTF measurement method.

Molecular structure, chemical reactivity, nonlinear optical activity and vibrational spectroscopic studies on 6-(4-n-heptyloxybenzyoloxy)-2-hydroxybenzylidene)amino)-2H-chromen-2-one: A combined density functional theory and experimental approach

NASA Astrophysics Data System (ADS)

Pegu, David; Deb, Jyotirmoy; Saha, Sandip Kumar; Paul, Manoj Kumar; Sarkar, Utpal

2018-05-01

In this work, we have synthesized new coumarin Schiff base molecule, viz., 6-(4-n-heptyloxybenzyoloxy)-2-hydroxybenzylidene)amino)-2H-chromen-2-one and characterized its structural, electronic and spectroscopic properties experimentally and theoretically. The theoretical analysis of UV-visible absorption spectra reflects a red shift in the absorption maximum in comparison to the experimental results. Most of the vibrational assignments of infrared and Raman spectra predicted using density functional theory approach match well with the experimental findings. Further, the chemical reactivity analysis confirms that solvent highly affects the reactivity of the studied compound. The large hyperpolarizability value of the compound concludes that the system exhibits significant nonlinear optical features and thus, points out their possibility in designing material with high nonlinear activity.

Mixing methodology, nursing theory and research design for a practice model of district nursing advocacy.

PubMed

Reed, Frances M; Fitzgerald, Les; Rae, Melanie

2016-01-01

To highlight philosophical and theoretical considerations for planning a mixed methods research design that can inform a practice model to guide rural district nursing end of life care. Conceptual models of nursing in the community are general and lack guidance for rural district nursing care. A combination of pragmatism and nurse agency theory can provide a framework for ethical considerations in mixed methods research in the private world of rural district end of life care. Reflection on experience gathered in a two-stage qualitative research phase, involving rural district nurses who use advocacy successfully, can inform a quantitative phase for testing and complementing the data. Ongoing data analysis and integration result in generalisable inferences to achieve the research objective. Mixed methods research that creatively combines philosophical and theoretical elements to guide design in the particular ethical situation of community end of life care can be used to explore an emerging field of interest and test the findings for evidence to guide quality nursing practice. Combining philosophy and nursing theory to guide mixed methods research design increases the opportunity for sound research outcomes that can inform a nursing model of care.

Advancing the detection of steady-state visual evoked potentials in brain-computer interfaces

NASA Astrophysics Data System (ADS)

Abu-Alqumsan, Mohammad; Peer, Angelika

2016-06-01

Objective. Spatial filtering has proved to be a powerful pre-processing step in detection of steady-state visual evoked potentials and boosted typical detection rates both in offline analysis and online SSVEP-based brain-computer interface applications. State-of-the-art detection methods and the spatial filters used thereby share many common foundations as they all build upon the second order statistics of the acquired Electroencephalographic (EEG) data, that is, its spatial autocovariance and cross-covariance with what is assumed to be a pure SSVEP response. The present study aims at highlighting the similarities and differences between these methods. Approach. We consider the canonical correlation analysis (CCA) method as a basis for the theoretical and empirical (with real EEG data) analysis of the state-of-the-art detection methods and the spatial filters used thereby. We build upon the findings of this analysis and prior research and propose a new detection method (CVARS) that combines the power of the canonical variates and that of the autoregressive spectral analysis in estimating the signal and noise power levels. Main results. We found that the multivariate synchronization index method and the maximum contrast combination method are variations of the CCA method. All three methods were found to provide relatively unreliable detections in low signal-to-noise ratio (SNR) regimes. CVARS and the minimum energy combination methods were found to provide better estimates for different SNR levels. Significance. Our theoretical and empirical results demonstrate that the proposed CVARS method outperforms other state-of-the-art detection methods when used in an unsupervised fashion. Furthermore, when used in a supervised fashion, a linear classifier learned from a short training session is able to estimate the hidden user intention, including the idle state (when the user is not attending to any stimulus), rapidly, accurately and reliably.

Instability risk analysis and risk assessment system establishment of underground storage caverns in bedded salt rock

NASA Astrophysics Data System (ADS)

Jing, Wenjun; Zhao, Yan

2018-02-01

Stability is an important part of geotechnical engineering research. The operating experiences of underground storage caverns in salt rock all around the world show that the stability of the caverns is the key problem of safe operation. Currently, the combination of theoretical analysis and numerical simulation are the mainly adopts method of reserve stability analysis. This paper introduces the concept of risk into the stability analysis of underground geotechnical structure, and studies the instability of underground storage cavern in salt rock from the perspective of risk analysis. Firstly, the definition and classification of cavern instability risk is proposed, and the damage mechanism is analyzed from the mechanical angle. Then the main stability evaluating indicators of cavern instability risk are proposed, and an evaluation method of cavern instability risk is put forward. Finally, the established cavern instability risk assessment system is applied to the analysis and prediction of cavern instability risk after 30 years of operation in a proposed storage cavern group in the Huai’an salt mine. This research can provide a useful theoretical base for the safe operation and management of underground storage caverns in salt rock.

Design and Analyze a New Measuring Lift Device for Fin Stabilizers Using Stiffness Matrix of Euler-Bernoulli Beam

PubMed Central

Liang, Lihua; Sun, Mingxiao; Shi, Hongyu; Luan, Tiantian

2017-01-01

Fin-angle feedback control is usually used in conventional fin stabilizers, and its actual anti-rolling effect is difficult to reach theoretical design requirements. Primarily, lift of control torque is a theoretical value calculated by static hydrodynamic characteristics of fin. However, hydrodynamic characteristics of fin are dynamic while fin is moving in waves. As a result, there is a large deviation between actual value and theoretical value of lift. Firstly, the reasons of deviation are analyzed theoretically, which could avoid a variety of interference factors and complex theoretical derivations. Secondly, a new device is designed for direct measurement of actual lift, which is composed of fin-shaft combined mechanism and sensors. This new device can make fin-shaft not only be the basic function of rotating fin, but also detect actual lift. Through analysis using stiffness matrix of Euler-Bernoulli beam, displacement of shaft-core end is measured instead of lift which is difficult to measure. Then quantitative relationship between lift and displacement is defined. Three main factors are analyzed with quantitative relationship. What is more, two installation modes of sensors and a removable shaft-end cover are proposed according to hydrodynamic characteristics of fin. Thus the new device contributes to maintenance and measurement. Lastly, the effectiveness and accuracy of device are verified by contrasting calculation and simulation on the basis of actual design parameters. And the new measuring lift method can be proved to be effective through experiments. The new device is achieved from conventional fin stabilizers. Accordingly, the reliability of original equipment is inherited. The alteration of fin stabilizers is minor, which is suitable for engineering application. In addition, the flexural properties of fin-shaft are digitized with analysis of stiffness matrix. This method provides theoretical support for engineering application by carrying out finite element analysis with computers. PMID:28046122

Combining formal and functional approaches to topic structure.

PubMed

Zellers, Margaret; Post, Brechtje

2012-03-01

Fragmentation between formal and functional approaches to prosodic variation is an ongoing problem in linguistic research. In particular, the frameworks of the Phonetics of Talk-in-Interaction (PTI) and Empirical Phonology (EP) take very different theoretical and methodological approaches to this kind of variation. We argue that it is fruitful to adopt the insights of both PTI's qualitative analysis and EP's quantitative analysis and combine them into a multiple-methods approach. One realm in which it is possible to combine these frameworks is in the analysis of discourse topic structure and the prosodic cues relevant to it. By combining a quantitative and a qualitative approach to discourse topic structure, it is possible to give a better account of the observed variation in prosody, for example in the case of fundamental frequency (F0) peak timing, which can be explained in terms of pitch accent distribution over different topic structure categories. Similarly, local and global patterns in speech rate variation can be better explained and motivated by adopting insights from both PTI and EP in the study of topic structure. Combining PTI and EP can provide better accounts of speech data as well as opening up new avenues of investigation which would not have been possible in either approach alone.

Experimental verification of a new laminar airfoil: A project for the graduate program in aeronautics

NASA Technical Reports Server (NTRS)

Nicks, Oran W.; Korkan, Kenneth D.

1991-01-01

Two reports on student activities to determine the properties of a new laminar airfoil which were delivered at a conference on soaring technology are presented. The papers discuss a wind tunnel investigation and analysis of the SM701 airfoil and verification of the SM701 airfoil aerodynamic charcteristics utilizing theoretical techniques. The papers are based on a combination of analytical design, hands-on model fabrication, wind tunnel calibration and testing, data acquisition and analysis, and comparison of test results and theory.

Strength and reliability analysis of metal-composite overwrapped pressure vessel

NASA Astrophysics Data System (ADS)

Burov, A. E.; Lepikhin, A. M.; Moskvichev, V. V.

2017-12-01

Metal-composite overwrapped pressure vessels (MCOPV) have found a wide application in aerospace and aeronautical industries. Such vessels should combine impermeability and high weight efficiency with enhanced long-term safety and durability. To meet these requirements, theoretical and experimental studies on the mechanics of deformation and failure of MCOPV are required. In the paper, the analysis on strength, lifetime and reliability of MCOPV is presented. A high performance of the MCOPV is justified by comparing the calculation results with experiment data obtained on full-scale samples.

The application of information theory for the research of aging and aging-related diseases.

PubMed

Blokh, David; Stambler, Ilia

2017-10-01

This article reviews the application of information-theoretical analysis, employing measures of entropy and mutual information, for the study of aging and aging-related diseases. The research of aging and aging-related diseases is particularly suitable for the application of information theory methods, as aging processes and related diseases are multi-parametric, with continuous parameters coexisting alongside discrete parameters, and with the relations between the parameters being as a rule non-linear. Information theory provides unique analytical capabilities for the solution of such problems, with unique advantages over common linear biostatistics. Among the age-related diseases, information theory has been used in the study of neurodegenerative diseases (particularly using EEG time series for diagnosis and prediction), cancer (particularly for establishing individual and combined cancer biomarkers), diabetes (mainly utilizing mutual information to characterize the diseased and aging states), and heart disease (mainly for the analysis of heart rate variability). Few works have employed information theory for the analysis of general aging processes and frailty, as underlying determinants and possible early preclinical diagnostic measures for aging-related diseases. Generally, the use of information-theoretical analysis permits not only establishing the (non-linear) correlations between diagnostic or therapeutic parameters of interest, but may also provide a theoretical insight into the nature of aging and related diseases by establishing the measures of variability, adaptation, regulation or homeostasis, within a system of interest. It may be hoped that the increased use of such measures in research may considerably increase diagnostic and therapeutic capabilities and the fundamental theoretical mathematical understanding of aging and disease. Copyright © 2016 Elsevier Ltd. All rights reserved.

Fabrication of the polarization independent spectral beam combining grating

NASA Astrophysics Data System (ADS)

Liu, Quan; Jin, Yunxia; Wu, Jianhong; Guo, Peiliang

2016-03-01

Owing to damage, thermal issues, and nonlinear optical effects, the output power of fiber laser has been proven to be limited. Beam combining techniques are the attractive solutions to achieve high-power high-brightness fiber laser output. The spectral beam combining (SBC) is a promising method to achieve high average power output without influencing the beam quality. A polarization independent spectral beam combining grating is one of the key elements in the SBC. In this paper the diffraction efficiency of the grating is investigated by rigorous coupled-wave analysis (RCWA). The theoretical -1st order diffraction efficiency of the grating is more than 95% from 1010nm to 1080nm for both TE and TM polarizations. The fabrication tolerance is analyzed. The polarization independent spectral beam combining grating with the period of 1.04μm has been fabricated by holographic lithography - ion beam etching, which are within the fabrication tolerance.

Multiswitching combination synchronisation of non-identical fractional-order chaotic systems

NASA Astrophysics Data System (ADS)

Bhat, Muzaffar Ahmad; Khan, Ayub

2018-06-01

In this paper, multiswitching combination synchronisation (MSCS) scheme has been investigated in a class of three non-identical fractional-order chaotic systems. The fractional-order Lorenz and Chen systems are taken as the drive systems. The combination of multidrive systems is then synchronised with the fractional-order Lü chaotic system. In MSCS, the state variables of the two drive systems synchronise with different state variables of the response system, simultaneously. Based on the stability of fractional-order chaotic systems, the MSCS of three fractional-order non-identical systems has been investigated. For the synchronisation of three non-identical fractional-order chaotic systems, suitable controllers have been designed. Theoretical analysis and numerical results are presented to demonstrate the validity and feasibility of the applied method.

Eclecticism as the foundation of meta-theoretical, mixed methods and interdisciplinary research in social sciences.

PubMed

Kroos, Karmo

2012-03-01

This article examines the value of "eclecticism" as the foundation of meta-theoretical, mixed methods and interdisciplinary research in social sciences. On the basis of the analysis of the historical background of the concept, it is first suggested that eclecticism-based theoretical scholarship in social sciences could benefit from the more systematic research method that has been developed for synthesizing theoretical works under the name metatheorizing. Second, it is suggested that the mixed methods community could base its research approach on philosophical eclecticism instead of pragmatism because the basic idea of eclecticism is much more in sync with the nature of the combined research tradition. Finally, the Kuhnian frame is used to support the argument for interdisciplinary research and, hence, eclecticism in social sciences (rather than making an argument against multiple paradigms). More particularly, it is suggested that integrating the different (inter)disciplinary traditions and schools into one is not necessarily desirable at all in social sciences because of the complexity and openness of the research field. If it is nevertheless attempted, experience in economics suggests that paradigmatic unification comes at a high price.

Dispositional logic

NASA Technical Reports Server (NTRS)

Le Balleur, J. C.

1988-01-01

The applicability of conventional mathematical analysis (based on the combination of two-valued logic and probability theory) to problems in which human judgment, perception, or emotions play significant roles is considered theoretically. It is shown that dispositional logic, a branch of fuzzy logic, has particular relevance to the common-sense reasoning typical of human decision-making. The concepts of dispositionality and usuality are defined analytically, and a dispositional conjunctive rule and dispositional modus ponens are derived.

The Use of Weblogs in Citizenship Education: A Theoretical Analysis of the Integration of Weblogs and the English Citizenship Curriculum

ERIC Educational Resources Information Center

Hung, Cheng-Yu

2014-01-01

New technologies have changed the way people perceive the world as well as access to knowledge. The ubiquitous influence of the Internet has also impacted traditional teaching in schools. According to existing studies, the weblog, or blog, is one of the most commonly applied new technologies in teaching due to its ability to allow a combination of…

A Classification and Analysis of National Contract Management Journal Articles from 1990 to 1999 and Journal of Supply Chain Management Articles from 1987 to 2000

DTIC Science & Technology

2001-12-01

defense profits become excessive. Sorenson uses the Capital Asset Pricing Model ( CAPM ) to compare the risk-reward relationship for defense...firms. THEORETICAL, NORMATIVE, EMPIRICAL, INDUCTIVE [58] “A Comment on Using the Capital Asset Pricing ...combination asset revaluation, pensions, post-retirement health benefits, software capitalization , Material Management and Accounting System (MMAS), cost

Theoretical Analysis of Photoelectron Spectra of Pure and Mixed Metal Clusters: Disentangling Size, Structure, and Composition Effects

DOE PAGES

Acioli, Paulo H.; Jellinek, Julius

2017-07-14

A theoretical/computational description and analysis of the spectra of electron binding energies of Al 12 -, Al 13 - and Al 12Ni- clusters, which differ in size and/or composition by a single atom yet possess strikingly different measured photoelectron spectra, is presented. It is shown that the measured spectra can not only be reproduced computationally with quantitative fidelity – this is achieved through a combination of state-of-the-art density functional theory with a highly accurate scheme for conversion of the Kohn-Sham eigenenergies into electron binding energies – but also explained in terms of the effects of size, structure/symmetry and composition. Furthermore,more » a new methodology is developed and applied that provides for disentanglement and differential assignment of the separate roles played by size, structure/symmetry and composition in defining the observed differences in the measured spectra. The methodology is general and applicable to any finite system, homogeneous or heterogeneous. Finally, we project that in combination with advances in synthesis techniques this methodology will become an indispensable computation-based aid in the design of controlled synthesis protocols for manufacture of nanosystems and nanodevices with precisely desired electronic and other characteristics.« less

Dynamic Network Logistic Regression: A Logistic Choice Analysis of Inter- and Intra-Group Blog Citation Dynamics in the 2004 US Presidential Election

PubMed Central

2013-01-01

Methods for analysis of network dynamics have seen great progress in the past decade. This article shows how Dynamic Network Logistic Regression techniques (a special case of the Temporal Exponential Random Graph Models) can be used to implement decision theoretic models for network dynamics in a panel data context. We also provide practical heuristics for model building and assessment. We illustrate the power of these techniques by applying them to a dynamic blog network sampled during the 2004 US presidential election cycle. This is a particularly interesting case because it marks the debut of Internet-based media such as blogs and social networking web sites as institutionally recognized features of the American political landscape. Using a longitudinal sample of all Democratic National Convention/Republican National Convention–designated blog citation networks, we are able to test the influence of various strategic, institutional, and balance-theoretic mechanisms as well as exogenous factors such as seasonality and political events on the propensity of blogs to cite one another over time. Using a combination of deviance-based model selection criteria and simulation-based model adequacy tests, we identify the combination of processes that best characterizes the choice behavior of the contending blogs. PMID:24143060

Theoretical Analysis of Photoelectron Spectra of Pure and Mixed Metal Clusters: Disentangling Size, Structure, and Composition Effects

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

Acioli, Paulo H.; Jellinek, Julius

A theoretical/computational description and analysis of the spectra of electron binding energies of Al 12 -, Al 13 - and Al 12Ni- clusters, which differ in size and/or composition by a single atom yet possess strikingly different measured photoelectron spectra, is presented. It is shown that the measured spectra can not only be reproduced computationally with quantitative fidelity – this is achieved through a combination of state-of-the-art density functional theory with a highly accurate scheme for conversion of the Kohn-Sham eigenenergies into electron binding energies – but also explained in terms of the effects of size, structure/symmetry and composition. Furthermore,more » a new methodology is developed and applied that provides for disentanglement and differential assignment of the separate roles played by size, structure/symmetry and composition in defining the observed differences in the measured spectra. The methodology is general and applicable to any finite system, homogeneous or heterogeneous. Finally, we project that in combination with advances in synthesis techniques this methodology will become an indispensable computation-based aid in the design of controlled synthesis protocols for manufacture of nanosystems and nanodevices with precisely desired electronic and other characteristics.« less

Vibrational spectra, optical properties, NBO and HOMO-LUMO analysis of L-Phenylalanine L-Phenylalaninium Perchlorate: DFT calculations

NASA Astrophysics Data System (ADS)

Elleuch, Nabil; Ben Ahmed, Ali; Feki, Habib; Abid, Younes; Minot, Christian

2014-03-01

In this work, we report a combined experimental and theoretical study of a nonlinear optical material, L-Phenylalanine L-Phenylalaninium Perchlorate. Single crystals of the title compound have been grown by slow evaporation of an aqueous solution at room temperature. Theoretical calculations were preceded by redetermination of the crystal X-ray structure. The compound crystallizes in the non-centro symmetric space group P212121 of the orthorhombic system. The FT-IR and Raman spectra of the crystal were recorded and analyzed. The density functional theory (DFT) computations have been performed at B3LYP/6-31G(d) level to derive equilibrium geometry, vibrational wavenumbers, intensity and NLO properties. All observed vibrational bands have been discussed and assigned to normal mode or to combinations on the basis of our DFT calculations as a primary source of attribution and also by comparison with the previous results for similar compounds. Natural bond orbital analysis was carried out to demonstrate the various inter-and intramolecular interaction that are responsible of the stabilization of the compound. The lowering of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy gap appears to be the cause of its enhanced charge transfer interaction leading to high NLO activity.

Effect of Nozzle Geometry on Characteristics of Submerged Gas Jet and Bubble Noise.

PubMed

Bie, Hai-Yan; Ye, Jian-Jun; Hao, Zong-Rui

2016-10-01

Submerged exhaust noise is one of the main noise sources of underwater vehicles. The nozzle features of pipe discharging systems have a great influence on exhaust noise, especially on the noise produced by gas-liquid two-phase flow outside the nozzle. To study the influence of nozzle geometry on underwater jet noises, a theoretical study was performed on the critical weber number at which the jet flow field morphology changes. The underwater jet noise experiments of different nozzles under various working conditions were carried out. The experimental results implied that the critical weber number at which the jet flow transformed from bubbling regime to jetting regime was basically identical with the theoretical analysis. In the condition of jetting regime, the generated cavity of elliptical and triangular nozzles was smaller than that of the circular nozzle, and the middle- and high-frequency bands increased nonlinearly. The radiated noise decreased with the decrease in nozzle diameter. Combined with theoretical analysis and experimental research, three different submerged exhaust noise reduction devices were designed, and the validation tests proved that the noise reduction device with folds and diversion cone was the most effective. © 2015 Society for Laboratory Automation and Screening.

Performance evaluations of hybrid modulation with different optical labels over PDQ in high bit-rate OLS network systems.

PubMed

Xu, M; Li, Y; Kang, T Z; Zhang, T S; Ji, J H; Yang, S W

2016-11-14

Two orthogonal modulation optical label switching(OLS) schemes, which are based on payload of polarization multiplexing-differential quadrature phase shift keying(POLMUX-DQPSK or PDQ) modulated with identifications of duobinary (DB) label and pulse position modulation(PPM) label, are researched in high bit-rate OLS network. The BER performance of hybrid modulation with payload and label signals are discussed and evaluated in theory and simulation. The theoretical BER expressions of PDQ, PDQ-DB and PDQ-PPM are given with analysis method of hybrid modulation encoding in different the bit-rate ratios of payload and label. Theoretical derivation results are shown that the payload of hybrid modulation has a certain gain of receiver sensitivity than payload without label. The sizes of payload BER gain obtained from hybrid modulation are related to the different types of label. The simulation results are consistent with that of theoretical conclusions. The extinction ratio (ER) conflicting between hybrid encoding of intensity and phase types can be compromised and optimized in OLS system of hybrid modulation. The BER analysis method of hybrid modulation encoding in OLS system can be applied to other n-ary hybrid modulation or combination modulation systems.

Chaos in nuclei: Theory and experiment

NASA Astrophysics Data System (ADS)

Muñoz, L.; Molina, R. A.; Gómez, J. M. G.

2018-05-01

During the last three decades the quest for chaos in nuclei has been quite intensive, both with theoretical calculations using nuclear models and with detailed analyses of experimental data. In this paper we outline the concept and characteristics of quantum chaos in two different approaches, the random matrix theory fluctuations and the time series fluctuations. Then we discuss the theoretical and experimental evidence of chaos in nuclei. Theoretical calculations, especially shell-model calculations, have shown a strongly chaotic behavior of bound states in regions of high level density. The analysis of experimental data has shown a strongly chaotic behavior of nuclear resonances just above the one-nucleon emission threshold. For bound states, combining experimental data of a large number of nuclei, a tendency towards chaotic motion is observed in spherical nuclei, while deformed nuclei exhibit a more regular behavior associated to the collective motion. On the other hand, it had never been possible to observe chaos in the experimental bound energy levels of any single nucleus. However, the complete experimental spectrum of the first 151 states up to excitation energies of 6.20 MeV in the 208Pb nucleus have been recently identified and the analysis of its spectral fluctuations clearly shows the existence of chaotic motion.

Near field plasmonic gradient effects on high vacuum tip-enhanced Raman spectroscopy.

PubMed

Fang, Yurui; Zhang, Zhenglong; Chen, Li; Sun, Mengtao

2015-01-14

Near field gradient effects in high vacuum tip-enhanced Raman spectroscopy (HV-TERS) are a recent developing ultra-sensitive optical and spectral analysis technology on the nanoscale, based on the plasmons and plasmonic gradient enhancement in the near field and under high vacuum. HV-TERS can not only be used to detect ultra-sensitive Raman spectra enhanced by surface plasmon, but also to detect clear molecular IR-active modes enhanced by strongly plasmonic gradient. Furthermore, the molecular overtone modes and combinational modes can also be experimentally measured, where the Fermi resonance and Darling-Dennison resonance were successfully observed in HV-TERS. Theoretical calculations using electromagnetic field theory firmly supported experimental observation. The intensity ratio of the plasmon gradient term over the linear plasmon term can reach values greater than 1. Theoretical calculations also revealed that with the increase in gap distance between tip and substrate, the decrease in the plasmon gradient was more significant than the decrease in plasmon intensity, which is the reason that the gradient Raman can be only observed in the near field. Recent experimental results of near field gradient effects on HV-TERS were summarized, following the section of the theoretical analysis.

Experimental investigation on drag and heat flux reduction in supersonic/hypersonic flows: A survey

NASA Astrophysics Data System (ADS)

Wang, Zhen-guo; Sun, Xi-wan; Huang, Wei; Li, Shi-bin; Yan, Li

2016-12-01

The drag and heat reduction problem of hypersonic vehicles has always attracted the attention worldwide, and the experimental test approach is the basis of theoretical analysis and numerical simulation. In the current study, research progress of experimental investigations on drag and heat reduction are summarized by several kinds of mechanism, namely the forward-facing cavity, the opposing jet, the aerospike, the energy deposition and their combinational configurations, and the combinational configurations include the combinational opposing jet and forward-facing cavity concept and the combinational opposing jet and aerospike concept. The geometric models and flow conditions are emphasized, especially for the basic principle for the drag and heat flux reduction of each device. The measurement results of aerodynamic and aerothermodynamic are compared and analyzed as well, which can be a reference for assessing the accuracy of numerical results.

Comparison of theoretical proteomes: identification of COGs with conserved and variable pI within the multimodal pI distribution.

PubMed

Nandi, Soumyadeep; Mehra, Nipun; Lynn, Andrew M; Bhattacharya, Alok

2005-09-09

Theoretical proteome analysis, generated by plotting theoretical isoelectric points (pI) against molecular masses of all proteins encoded by the genome show a multimodal distribution for pI. This multimodal distribution is an effect of allowed combinations of the charged amino acids, and not due to evolutionary causes. The variation in this distribution can be correlated to the organisms ecological niche. Contributions to this variation maybe mapped to individual proteins by studying the variation in pI of orthologs across microorganism genomes. The distribution of ortholog pI values showed trimodal distributions for all prokaryotic genomes analyzed, similar to whole proteome plots. Pairwise analysis of pI variation show that a few COGs are conserved within, but most vary between, the acidic and basic regions of the distribution, while molecular mass is more highly conserved. At the level of functional grouping of orthologs, five groups vary significantly from the population of orthologs, which is attributed to either conservation at the level of sequences or a bias for either positively or negatively charged residues contributing to the function. Individual COGs conserved in both the acidic and basic regions of the trimodal distribution are identified, and orthologs that best represent the variation in levels of the acidic and basic regions are listed. The analysis of pI distribution by using orthologs provides a basis for resolution of theoretical proteome comparison at the level of individual proteins. Orthologs identified that significantly vary between the major acidic and basic regions maybe used as representative of the variation of the entire proteome.

Deformation behavior of coherently strained InAs/GaAs(111)A heteroepitaxial systems: Theoretical calculations and experimental measurements

NASA Astrophysics Data System (ADS)

Zepeda-Ruiz, Luis A.; Pelzel, Rodney I.; Nosho, Brett Z.; Weinberg, W. Henry; Maroudas, Dimitrios

2001-09-01

A comprehensive, quantitative analysis is presented of the deformation behavior of coherently strained InAs/GaAs(111)A heteroepitaxial systems. The analysis combines a hierarchical theoretical approach with experimental measurements. Continuum linear elasticity theory is linked with atomic-scale calculations of structural relaxation for detailed theoretical studies of deformation in systems consisting of InAs thin films on thin GaAs(111)A substrates that are mechanically unconstrained at their bases. Molecular-beam epitaxy is used to grow very thin InAs films on both thick and thin GaAs buffer layers on epi-ready GaAs(111)A substrates. The deformation state of these samples is characterized by x-ray diffraction (XRD). The interplanar distances of thin GaAs buffer layers along the [220] and [111] crystallographic directions obtained from the corresponding XRD spectra indicate clearly that thin buffer layers deform parallel to the InAs/GaAs(111)A interfacial plane, thus aiding in the accommodation of the strain induced by lattice mismatch. The experimental measurements are in excellent agreement with the calculated lattice interplanar distances and the corresponding strain fields in the thin mechanically unconstrained substrates considered in the theoretical analysis. Therefore, this work contributes direct evidence in support of our earlier proposal that thin buffer layers in layer-by-layer semiconductor heteroepitaxy exhibit mechanical behavior similar to that of compliant substrates [see, e.g., B. Z. Nosho, L. A. Zepeda-Ruiz, R. I. Pelzel, W. H. Weinberg, and D. Maroudas, Appl. Phys. Lett. 75, 829 (1999)].

New five coordinated supramolecular structured cadmium complex as precursor for CdO nanoparticles: Synthesis, crystal structure, theoretical and 3D Hirshfeld surface analyses

NASA Astrophysics Data System (ADS)

Ghanbari Niyaky, S.; Montazerozohori, M.; Masoudiasl, A.; White, J. M.

2017-03-01

In this paper, a combined experimental and theoretical study on a new CdLBr2 complex (L = N1-(2-bromobenzylidene)-N2-(2-((E)-(2-bromobenzylidene) amino)ethyl) ethane-1,2-diamine) synthesized via template method, is described. The crystal structure analysis of the complex indicates that, the Cd(II) ion is centered in a distorted square pyramidal space constructed by three iminic nitrogens of the ligand as well as two bromide anions. More analysis of crystal packing proposed a supramolecular structure stabilized by some non-covalent interactions such as Br⋯Br and Xsbnd H⋯Br (X = N and C) in solid state. Furthermore, 3D Hirshfeld surface analyses and DFT studies were applied for theoretical investigation of the complexes. Theoretical achievements were found in a good agreement with respect to the experimental data. To evaluate the nature of bonding and the strength of the intra and inter-molecular interactions a natural bond orbital (NBO) analysis on the complex structure was performed. Time dependent density functional theory (TD-DFT) was also applied to predict the electronic spectral data of the complex as compared with the experimental ones. CdLBr2 complex as nano-structure compound was also prepared under ultrasonic conditions and characterized by scanning electron microscopy (SEM) and X-ray powder diffraction (XRPD). Finally, it was found that the cadmium complex can be used as a suitable precursor for preparation of CdO nanoparticles via calcination process at 600 °C under air atmosphere.

A Systematic Approach to Determining the Identifiability of Multistage Carcinogenesis Models.

PubMed

Brouwer, Andrew F; Meza, Rafael; Eisenberg, Marisa C

2017-07-01

Multistage clonal expansion (MSCE) models of carcinogenesis are continuous-time Markov process models often used to relate cancer incidence to biological mechanism. Identifiability analysis determines what model parameter combinations can, theoretically, be estimated from given data. We use a systematic approach, based on differential algebra methods traditionally used for deterministic ordinary differential equation (ODE) models, to determine identifiable combinations for a generalized subclass of MSCE models with any number of preinitation stages and one clonal expansion. Additionally, we determine the identifiable combinations of the generalized MSCE model with up to four clonal expansion stages, and conjecture the results for any number of clonal expansion stages. The results improve upon previous work in a number of ways and provide a framework to find the identifiable combinations for further variations on the MSCE models. Finally, our approach, which takes advantage of the Kolmogorov backward equations for the probability generating functions of the Markov process, demonstrates that identifiability methods used in engineering and mathematics for systems of ODEs can be applied to continuous-time Markov processes. © 2016 Society for Risk Analysis.

High-Throughput Fabrication of Quality Nanofibers Using a Modified Free Surface Electrospinning.

PubMed

Shao, Zhongbiao; Yu, Liang; Xu, Lan; Wang, Mingdi

2017-12-01

Based on bubble electrospinning (BE), a modified free surface electrospinning (MFSE) using a cone-shaped air nozzle combined with a solution reservoir made of copper tubes was presented to increase the production of quality nanofibers. In the MFSE process, sodium dodecyl benzene sulfonates (SDBS) were added in the electrospun solution to generate bubbles on a liquid surface. The effects of applied voltage and generated bubbles on the morphology and production of nanofibers were investigated experimentally and theoretically. The theoretical analysis results of the electric field were in good agreement with the experimental data and showed that the quality and production of nanofibers were improved with the increase of applied voltage, and the generated bubbles would decrease the quality and production of nanofibers.

Theoretical calculation of polarizability isotope effects.

PubMed

Moncada, Félix; Flores-Moreno, Roberto; Reyes, Andrés

2017-03-01

We propose a scheme to estimate hydrogen isotope effects on molecular polarizabilities. This approach combines the any-particle molecular orbital method, in which both electrons and H/D nuclei are described as quantum waves, with the auxiliary density perturbation theory, to calculate analytically the polarizability tensor. We assess the performance of method by calculating the polarizability isotope effect for 20 molecules. A good correlation between theoretical and experimental data is found. Further analysis of the results reveals that the change in the polarizability of a X-H bond upon deuteration decreases as the electronegativity of X increases. Our investigation also reveals that the molecular polarizability isotope effect presents an additive character. Therefore, it can be computed by counting the number of deuterated bonds in the molecule.

Wavelength selection in injection-driven Hele-Shaw flows: A maximum amplitude criterion

NASA Astrophysics Data System (ADS)

Dias, Eduardo; Miranda, Jose

2013-11-01

As in most interfacial flow problems, the standard theoretical procedure to establish wavelength selection in the viscous fingering instability is to maximize the linear growth rate. However, there are important discrepancies between previous theoretical predictions and existing experimental data. In this work we perform a linear stability analysis of the radial Hele-Shaw flow system that takes into account the combined action of viscous normal stresses and wetting effects. Most importantly, we introduce an alternative selection criterion for which the selected wavelength is determined by the maximum of the interfacial perturbation amplitude. The effectiveness of such a criterion is substantiated by the significantly improved agreement between theory and experiments. We thank CNPq (Brazilian Sponsor) for financial support.

Exciton-Dominated Core-Level Absorption Spectra of Hybrid Organic-Inorganic Lead Halide Perovskites.

PubMed

Vorwerk, Christian; Hartmann, Claudia; Cocchi, Caterina; Sadoughi, Golnaz; Habisreutinger, Severin N; Félix, Roberto; Wilks, Regan G; Snaith, Henry J; Bär, Marcus; Draxl, Claudia

2018-04-19

In a combined theoretical and experimental work, we investigate X-ray absorption near-edge structure spectroscopy of the I L 3 and the Pb M 5 edges of the methylammonium lead iodide (MAPbI 3 ) hybrid inorganic-organic perovskite and its binary phase PbI 2 . The absorption onsets are dominated by bound excitons with sizable binding energies of a few hundred millielectronvolts and pronounced anisotropy. The spectra of both materials exhibit remarkable similarities, suggesting that the fingerprints of core excitations in MAPbI 3 are essentially given by its inorganic component, with negligible influence from the organic groups. The theoretical analysis complementing experimental observations provides the conceptual insights required for a full characterization of this complex material.

High-Throughput Fabrication of Quality Nanofibers Using a Modified Free Surface Electrospinning

NASA Astrophysics Data System (ADS)

Shao, Zhongbiao; Yu, Liang; Xu, Lan; Wang, Mingdi

2017-07-01

Based on bubble electrospinning (BE), a modified free surface electrospinning (MFSE) using a cone-shaped air nozzle combined with a solution reservoir made of copper tubes was presented to increase the production of quality nanofibers. In the MFSE process, sodium dodecyl benzene sulfonates (SDBS) were added in the electrospun solution to generate bubbles on a liquid surface. The effects of applied voltage and generated bubbles on the morphology and production of nanofibers were investigated experimentally and theoretically. The theoretical analysis results of the electric field were in good agreement with the experimental data and showed that the quality and production of nanofibers were improved with the increase of applied voltage, and the generated bubbles would decrease the quality and production of nanofibers.

Variability Analysis of MOS Differential Amplifier

NASA Astrophysics Data System (ADS)

Aoki, Masakazu; Seto, Kenji; Yamawaki, Taizo; Tanaka, Satoshi

Variation characteristics in MOS differential amplifier are evaluated by using the concise statistical model parameters for SPICE simulation. We find that the variation in the differential-mode gain, Adm, induced by the current factor variation, Δβ0, in the Id-variation of the differential MOS transistors is more than one order of magnitude larger than that induced by the threshold voltage variation, ΔVth, which has been regarded as a major factor for circuit variations in SoC's (2). The results obtained by the Monte Carlo simulations are verified by the theoretical analysis combined with the sensitivity analysis which clarifies the specific device parameter dependences of the variation in Adm.

Determination of ferroelectric contributions to electromechanical response by frequency dependent piezoresponse force microscopy.

PubMed

Seol, Daehee; Park, Seongjae; Varenyk, Olexandr V; Lee, Shinbuhm; Lee, Ho Nyung; Morozovska, Anna N; Kim, Yunseok

2016-07-28

Hysteresis loop analysis via piezoresponse force microscopy (PFM) is typically performed to probe the existence of ferroelectricity at the nanoscale. However, such an approach is rather complex in accurately determining the pure contribution of ferroelectricity to the PFM. Here, we suggest a facile method to discriminate the ferroelectric effect from the electromechanical (EM) response through the use of frequency dependent ac amplitude sweep with combination of hysteresis loops in PFM. Our combined study through experimental and theoretical approaches verifies that this method can be used as a new tool to differentiate the ferroelectric effect from the other factors that contribute to the EM response.

Determination of ferroelectric contributions to electromechanical response by frequency dependent piezoresponse force microscopy

PubMed Central

Seol, Daehee; Park, Seongjae; Varenyk, Olexandr V.; Lee, Shinbuhm; Lee, Ho Nyung; Morozovska, Anna N.; Kim, Yunseok

2016-01-01

Hysteresis loop analysis via piezoresponse force microscopy (PFM) is typically performed to probe the existence of ferroelectricity at the nanoscale. However, such an approach is rather complex in accurately determining the pure contribution of ferroelectricity to the PFM. Here, we suggest a facile method to discriminate the ferroelectric effect from the electromechanical (EM) response through the use of frequency dependent ac amplitude sweep with combination of hysteresis loops in PFM. Our combined study through experimental and theoretical approaches verifies that this method can be used as a new tool to differentiate the ferroelectric effect from the other factors that contribute to the EM response. PMID:27466086

Isobolographic Analysis of the Interaction Between Tapentadol and Ketorolac in a Mouse Model of Visceral Pain.

PubMed

Zapata-Morales, Juan R; Aragon-Martinez, Othoniel H; Adriana Soto-Castro, Tely; Alonso-Castro, Ángel J; Castañeda-Santana, Demian I; Isiordia-Espinoza, Mario A

2016-06-01

Preclinical Research The aim of this experimental assay was to assess the antinociceptive interaction between tapentadol and ketorolac in the acetic acid-induced writhing model in mice. Tapentadol (5.62-31.6 mg/kg ip) or ketorolac (5.62-31.6 mg/kg ip) were administered 15 min before the acetic acid administration. The ED50 values of the individual drugs were determined and different proportions (tapentadol-ketorolac in 1:1, 3:1, and 1:3) were assayed in combination in the writhing test. Isobolographic analysis and the interaction index demonstrated an antinociceptive synergistic interaction between tapentadol and ketorolac in all combination. Thus, the experimental ED50 values were lower when compared with their theoretical ED50 values. These data suggest that the tapentadol-ketorolac combination produces an antinociceptive synergistic interaction in the mouse acetic acid-induced writhing model. Drug Dev Res 77 : 187-191, 2016.   © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

A combined experimental and DFT study of a novel unsymmetrical azine 2-(4-methoxybenzylidene)-1-(1-(4-isobutylphenyl) ethylidene) hydrazine

NASA Astrophysics Data System (ADS)

Vijaya, P.; Sankaran, K. R.

2015-03-01

A novel unsymmetrical azine 2-(4-methoxybenzylidene)-1-(1-(4-isobutylphenyl) ethylidene) hydrazine (UA) was prepared and characterized by IR, 1H and 13C NMR spectral studies. A 2D - potential energy scan (PES) of p-isobutylacetophenone (IBAP) was the portal to the conformational analysis of UA by density functional theory (DFT) methods using 6-31G(d,p) basis set by Gaussian 03 program. The theoretical IR frequencies were found to be in good agreement with the experimental values. The IR frequencies of UA were analyzed by means of Potential energy Distribution (PED %) calculation using Vibrational Energy Distribution Analysis (VEDA 4) program. The experimental NMR chemical shift values of UA were compared with the theoretical values obtained by DFT method. Nonlinear optical behavior of the unsymmetrical azine is also examined by the theoretically predicted values of dipole moment (μ), polarizability (α0) and first hyperpolarizability (βtot). Stability of the UA molecule has been analyzed using NBO analysis. The electrochemistry of UA studied experimentally by cyclic voltammetry is complemented by the computational analysis of the anionic form of the molecule UA. The determination of various global and local reactivity descriptors in the context of chemical reactivity is also performed and the electrophilicity at the vital atomic sites in UA is revealed. Bader's Atoms in molecules (AIM) theory of UA indicated the presence of intramolecular hydrogen bonding in the molecule. The molecular electrostatic potential (MEP) and HOMO-LUMO orbital analysis are also performed for the molecule UA.

A combined experimental and DFT study of a novel unsymmetrical azine 2-(4-methoxybenzylidene)-1-(1-(4-isobutylphenyl) ethylidene) hydrazine.

PubMed

Vijaya, P; Sankaran, K R

2015-03-05

A novel unsymmetrical azine 2-(4-methoxybenzylidene)-1-(1-(4-isobutylphenyl) ethylidene) hydrazine (UA) was prepared and characterized by IR, (1)H and (13)C NMR spectral studies. A 2D - potential energy scan (PES) of p-isobutylacetophenone (IBAP) was the portal to the conformational analysis of UA by density functional theory (DFT) methods using 6-31G(d,p) basis set by Gaussian 03 program. The theoretical IR frequencies were found to be in good agreement with the experimental values. The IR frequencies of UA were analyzed by means of Potential energy Distribution (PED %) calculation using Vibrational Energy Distribution Analysis (VEDA 4) program. The experimental NMR chemical shift values of UA were compared with the theoretical values obtained by DFT method. Nonlinear optical behavior of the unsymmetrical azine is also examined by the theoretically predicted values of dipole moment (μ), polarizability (α0) and first hyperpolarizability (βtot). Stability of the UA molecule has been analyzed using NBO analysis. The electrochemistry of UA studied experimentally by cyclic voltammetry is complemented by the computational analysis of the anionic form of the molecule UA. The determination of various global and local reactivity descriptors in the context of chemical reactivity is also performed and the electrophilicity at the vital atomic sites in UA is revealed. Bader's Atoms in molecules (AIM) theory of UA indicated the presence of intramolecular hydrogen bonding in the molecule. The molecular electrostatic potential (MEP) and HOMO-LUMO orbital analysis are also performed for the molecule UA. Copyright © 2014 Elsevier B.V. All rights reserved.

Aqua-vanadyl ion interaction with Nafion® membranes

DOE PAGES

Vijayakumar, Murugesan; Govind, Niranjan; Li, Bin; ...

2015-03-23

Lack of comprehensive understanding about the interactions between Nafion membrane and battery electrolytes prevents the straightforward tailoring of optimal materials for redox flow battery applications. In this work, we analyzed the interaction between aqua-vanadyl cation and sulfonic sites within the pores of Nafion membranes using combined theoretical and experimental X-ray spectroscopic methods. Molecular level interactions, namely, solvent share and contact pair mechanisms are discussed based on Vanadium and Sulfur K-edge spectroscopic analysis.

Dispositional logic

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

Zadeh, L.A.

1988-01-01

The applicability of conventional mathematical analysis (based on the combination of two-valued logic and probability theory) to problems in which human judgment, perception, or emotions play significant roles is considered theoretically. It is shown that dispositional logic, a branch of fuzzy logic, has particular relevance to the common-sense reasoning typical of human decision-making. The concepts of dispositionality and usuality are defined analytically, and a dispositional conjunctive rule and dispositional modus ponens are derived. 7 references.

Mechanical behavior and fracture characteristics of off-axis fiber composites. 2: Theory and comparisons

NASA Technical Reports Server (NTRS)

Chamis, C. C.; Sinclair, J. H.

1978-01-01

The mechanical behavior and stresses inducing fracture modes of unidirectional high-modulus graphite-fiber/epoxy composites subjected to off-axis tensile loads were investigated theoretically. The investigation included the use of composite mechanics, combined-stress failure criteria, and finite-element stress analysis. The results are compared with experimental data and led to the formulation of criteria and convenient plotting procedures for identifying, characterizing, and quantifying these fracture modes.

Political Dynamics Affected by Turncoats

NASA Astrophysics Data System (ADS)

Di Salvo, Rosa; Gorgone, Matteo; Oliveri, Francesco

2017-11-01

An operatorial theoretical model based on raising and lowering fermionic operators for the description of the dynamics of a political system consisting of macro-groups affected by turncoat-like behaviors is presented. The analysis of the party system dynamics is carried on by combining the action of a suitable quadratic Hamiltonian operator with specific rules (depending on the variations of the mean values of the observables) able to adjust periodically the conservative model to the political environment.

Supersonic aerodynamics of delta wings

NASA Technical Reports Server (NTRS)

Wood, Richard M.

1988-01-01

Through the empirical correlation of experimental data and theoretical analysis, a set of graphs has been developed which summarize the inviscid aerodynamics of delta wings at supersonic speeds. The various graphs which detail the aerodynamic performance of delta wings at both zero-lift and lifting conditions were then employed to define a preliminary wing design approach in which both the low-lift and high-lift design criteria were combined to define a feasible design space.

Supercritical Fluid Chromatography--Theoretical Background and Applications on Natural Products.

PubMed

Hartmann, Anja; Ganzera, Markus

2015-11-01

The use of supercritical fluid chromatography for natural product analysis as well as underlying theoretical mechanisms and instrumental requirements are summarized in this review. A short introduction focusing on the historical development of this interesting separation technique is followed by remarks on the current instrumental design, also describing possible detection modes and useable stationary phases. The overview on relevant applications is grouped based on their basic intention, may it be (semi)preparative or purely analytical. They indicate that supercritical fluid chromatography is still primarily considered for the analysis of nonpolar analytes like carotenoids, fatty acids, or terpenes. The low polarity of supercritical carbon dioxide, which is used with modifiers almost exclusively as a mobile phase today, combined with high efficiency and fast separations might explain the popularity of supercritical fluid chromatography for the analysis of these compounds. Yet, it has been shown that more polar natural products (e.g., xanthones, flavonoids, alkaloids) are separable too, with the same (if not superior) selectivity and reproducibility than established approaches like HPLC or GC. Georg Thieme Verlag KG Stuttgart · New York.

Stress analysis of ultra-thin silicon chip-on-foil electronic assembly under bending

NASA Astrophysics Data System (ADS)

Wacker, Nicoleta; Richter, Harald; Hoang, Tu; Gazdzicki, Pawel; Schulze, Mathias; Angelopoulos, Evangelos A.; Hassan, Mahadi-Ul; Burghartz, Joachim N.

2014-09-01

In this paper we investigate the bending-induced uniaxial stress at the top of ultra-thin (thickness \\leqslant 20 μm) single-crystal silicon (Si) chips adhesively attached with the aid of an epoxy glue to soft polymeric substrate through combined theoretical and experimental methods. Stress is first determined analytically and numerically using dedicated models. The theoretical results are validated experimentally through piezoresistive measurements performed on complementary metal-oxide-semiconductor (CMOS) transistors built on specially designed chips, and through micro-Raman spectroscopy investigation. Stress analysis of strained ultra-thin chips with CMOS circuitry is crucial, not only for the accurate evaluation of the piezoresistive behavior of the built-in devices and circuits, but also for reliability and deformability analysis. The results reveal an uneven bending-induced stress distribution at the top of the Si-chip that decreases from the central area towards the chip's edges along the bending direction, and increases towards the other edges. Near these edges, stress can reach very high values, facilitating the emergence of cracks causing ultimate chip failure.

Elastic stability of laminated, flat and curved, long rectangular plates subjected to combined inplane loads

NASA Technical Reports Server (NTRS)

Viswanathan, A. V.; Tamekuni, M.; Baker, L. L.

1974-01-01

A method is presented to predict theoretical buckling loads of long, rectangular flat and curved laminated plates with arbitrary orientation of orthotropic axes each lamina. The plate is subjected to combined inplane normal and shear loads. Arbitrary boundary conditions may be stipulated along the longitudinal sides of the plate. In the absence of inplane shear loads and extensional-shear coupling, the analysis is also applicable to finite length plates. Numerical results are presented for curved laminated composite plates with boundary conditions and subjected to various loadings. These results indicate some of the complexities involved in the numerical solution of the analysis for general laminates. The results also show that the reduced bending stiffness approximation when applied to buckling problems could lead to considerable error in some cases and therefore must be used with caution.

Network meta-analysis, electrical networks and graph theory.

PubMed

Rücker, Gerta

2012-12-01

Network meta-analysis is an active field of research in clinical biostatistics. It aims to combine information from all randomized comparisons among a set of treatments for a given medical condition. We show how graph-theoretical methods can be applied to network meta-analysis. A meta-analytic graph consists of vertices (treatments) and edges (randomized comparisons). We illustrate the correspondence between meta-analytic networks and electrical networks, where variance corresponds to resistance, treatment effects to voltage, and weighted treatment effects to current flows. Based thereon, we then show that graph-theoretical methods that have been routinely applied to electrical networks also work well in network meta-analysis. In more detail, the resulting consistent treatment effects induced in the edges can be estimated via the Moore-Penrose pseudoinverse of the Laplacian matrix. Moreover, the variances of the treatment effects are estimated in analogy to electrical effective resistances. It is shown that this method, being computationally simple, leads to the usual fixed effect model estimate when applied to pairwise meta-analysis and is consistent with published results when applied to network meta-analysis examples from the literature. Moreover, problems of heterogeneity and inconsistency, random effects modeling and including multi-armed trials are addressed. Copyright © 2012 John Wiley & Sons, Ltd. Copyright © 2012 John Wiley & Sons, Ltd.

Analysis and design of planar waveguide elements for use in filters and sensors

NASA Astrophysics Data System (ADS)

Chen, Guangzhou

In this dissertation we present both theoretical analysis and practical design considerations for planar optical waveguide devices. The analysis takes into account both transverse dimensions of the waveguides and is based on supermode theory combined with the resonance method for the determination of the propagation constants and field profiles of the supermodes. An improved accuracy has been achieved by including corrections due to the fields in the corner regions of the waveguides using perturbation theory. We analyze in detail two particular devices, an optical filter/combiner and an optical sensor. An optical wavelength filter/combiner is a common element in an integrated optical circuit. A new "bend free" filter/combiner is proposed and analyzed. The new wavelength filter consists of only straight parallel channels, which considerably simplify both the analysis and fabrication of the device. We show in detail how the operation of the device depends upon each of the design parameters. The intrinsic power loss in the proposed filter/combiner is minimized. The optical sensor is another important device and the sensitivity of measurement is an important issue in its design. Two operating mechanisms used in prior optical sensors are evanescent wave sensing or surface plasmon excitation. In this dissertation, we present a sensor with a directional coupler structure in which a measurand to be detected is interfaced with one side of the cladding. The analysis shows that it is possible to make a high resolution device by adjusting the design parameters. The dimensions and materials used in an optimized design are presented.

Analysis of surface segregation in polymer mixtures: A combination of mean field and statistical associated fluid theories

NASA Astrophysics Data System (ADS)

Krawczyk, Jaroslaw; Croce, Salvatore; Chakrabarti, Buddhapriya; Tasche, Jos

The surface segregation in polymer mixtures remains a challenging problem for both academic exploration as well as industrial applications. Despite its ubiquity and several theoretical attempts a good agreement between computed and experimentally observed profiles has not yet been achieved. A simple theoretical model proposed in this context by Schmidt and Binder combines Flory-Huggins free energy of mixing with the square gradient theory of wetting of a wall by fluid. While the theory gives us a qualitative understanding of the surface induced segregation and the surface enrichment it lacks the quantitative comparison with the experiment. The statistical associating fluid theory (SAFT) allows us to calculate accurate free energy for a real polymeric materials. In an earlier work we had shown that increasing the bulk modulus of a polymer matrix through which small molecules migrate to the free surface causes reduction in the surface migrant fraction using Schmidt-Binder and self-consistent field theories. In this work we validate this idea by combining mean field theories and SAFT to identify parameter ranges where such an effect should be observable. Department of Molecular Physics, Łódź University of Technology, Żeromskiego 116, 90-924 Łódź, Poland.

Impact of theoretical priors in cosmological analyses: The case of single field quintessence

NASA Astrophysics Data System (ADS)

Peirone, Simone; Martinelli, Matteo; Raveri, Marco; Silvestri, Alessandra

2017-09-01

We investigate the impact of general conditions of theoretical stability and cosmological viability on dynamical dark energy models. As a powerful example, we study whether minimally coupled, single field quintessence models that are safe from ghost instabilities, can source the Chevallier-Polarski-Linder (CPL) expansion history recently shown to be mildly favored by a combination of cosmic microwave background (Planck) and weak lensing (KiDS) data. We find that in their most conservative form, the theoretical conditions impact the analysis in such a way that smooth single field quintessence becomes significantly disfavored with respect to the standard Λ CDM cosmological model. This is due to the fact that these conditions cut a significant portion of the (w0,wa) parameter space for CPL, in particular, eliminating the region that would be favored by weak lensing data. Within the scenario of a smooth dynamical dark energy parametrized with CPL, weak lensing data favors a region that would require multiple fields to ensure gravitational stability.

Tetraphenylporphyrin electronic properties: a combined theoretical and experimental study of thin films deposited by SuMBD.

PubMed

Nardi, Marco; Verucchi, Roberto; Corradi, Claudio; Pola, Marco; Casarin, Maurizio; Vittadini, Andrea; Iannotta, Salvatore

2010-01-28

Porphyrins and their metal complexes are particularly well suitable for applications in photoelectronics, sensing, energy production, because of their chemical, electronic and optical properties. The understanding of the electronic properties of the pristine molecule is of great relevance for the study and application of the wide class of these compounds. This is notably important for the recently achieved in-vacuo synthesis of organo-metallic thin films directly from the pure free base organic-inorganic precursors in the vapor phase, and its interpretation by means of surface electron spectroscopies. We report on a combined experimental and theoretical study of the physical/chemical properties of tetraphenylporphyrin, H(2)TPP, deposited on the SiO(2)/Si(100) native oxide surface by supersonic molecular beam deposition (SuMBD). Valence states and 1s core level emissions of carbon and nitrogen have been investigated with surface photoelectron spectroscopies by using synchrotron radiation light. The interpretation of the spectra has been guided by density functional numerical experiments on the gas-phase molecule. Non-relativistic calculations were carried out for the valence states, whereas a two component relativistic approach in the zeroth-order regular approximation was used to investigate the core levels. The good agreement between theoretical and experimental analysis results in a comprehensive overview of the chemical properties of the H(2)TPP molecule, highly improving reliability in the interpretation of experimental photoemission spectra.

Assessing the Utility of Compound Trait Estimates of Narrow Personality Traits.

PubMed

Credé, Marcus; Harms, Peter D; Blacksmith, Nikki; Wood, Dustin

2016-01-01

It has been argued that approximations of narrow traits can be made through linear combinations of broad traits such as the Big Five personality traits. Indeed, Hough and Ones ( 2001 ) used a qualitative analysis of scale content to arrive at a taxonomy of how Big Five traits might be combined to approximate various narrow traits. However, the utility of such compound trait approximations has yet to be established beyond specific cases such as integrity and customer service orientation. Using data from the Eugene-Springfield Community Sample (Goldberg, 2008 ), we explore the ability of linear composites of scores on Big Five traits to approximate scores on 127 narrow trait measures from 5 well-known non-Big-Five omnibus measures of personality. Our findings indicate that individuals' standing on more than 30 narrow traits can be well estimated from 3 different types of linear composites of scores on Big Five traits without a substantial sacrifice in criterion validity. We discuss theoretical accounts for why such relationships exist as well as the theoretical and practical implications of these findings for researchers and practitioners.

Three-dimensional single-molecule localization with nanometer accuracy using Metal-Induced Energy Transfer (MIET) imaging

NASA Astrophysics Data System (ADS)

Karedla, Narain; Chizhik, Anna M.; Stein, Simon C.; Ruhlandt, Daja; Gregor, Ingo; Chizhik, Alexey I.; Enderlein, Jörg

2018-05-01

Our paper presents the first theoretical and experimental study using single-molecule Metal-Induced Energy Transfer (smMIET) for localizing single fluorescent molecules in three dimensions. Metal-Induced Energy Transfer describes the resonant energy transfer from the excited state of a fluorescent emitter to surface plasmons in a metal nanostructure. This energy transfer is strongly distance-dependent and can be used to localize an emitter along one dimension. We have used Metal-Induced Energy Transfer in the past for localizing fluorescent emitters with nanometer accuracy along the optical axis of a microscope. The combination of smMIET with single-molecule localization based super-resolution microscopy that provides nanometer lateral localization accuracy offers the prospect of achieving isotropic nanometer localization accuracy in all three spatial dimensions. We give a thorough theoretical explanation and analysis of smMIET, describe its experimental requirements, also in its combination with lateral single-molecule localization techniques, and present first proof-of-principle experiments using dye molecules immobilized on top of a silica spacer, and of dye molecules embedded in thin polymer films.

Temperature-strain discrimination in distributed optical fiber sensing using phase-sensitive optical time-domain reflectometry.

PubMed

Lu, Xin; Soto, Marcelo A; Thévenaz, Luc

2017-07-10

A method based on coherent Rayleigh scattering distinctly evaluating temperature and strain is proposed and experimentally demonstrated for distributed optical fiber sensing. Combining conventional phase-sensitive optical time-domain domain reflectometry (ϕOTDR) and ϕOTDR-based birefringence measurements, independent distributed temperature and strain profiles are obtained along a polarization-maintaining fiber. A theoretical analysis, supported by experimental data, indicates that the proposed system for temperature-strain discrimination is intrinsically better conditioned than an equivalent existing approach that combines classical Brillouin sensing with Brillouin dynamic gratings. This is due to the higher sensitivity of coherent Rayleigh scatting compared to Brillouin scattering, thus offering better performance and lower temperature-strain uncertainties in the discrimination. Compared to the Brillouin-based approach, the ϕOTDR-based system here proposed requires access to only one fiber-end, and a much simpler experimental layout. Experimental results validate the full discrimination of temperature and strain along a 100 m-long elliptical-core polarization-maintaining fiber with measurement uncertainties of ~40 mK and ~0.5 με, respectively. These values agree very well with the theoretically expected measurand resolutions.

Integrated experimental and theoretical approach for the structural characterization of Hg2+ aqueous solutions

NASA Astrophysics Data System (ADS)

D'Angelo, Paola; Migliorati, Valentina; Mancini, Giordano; Barone, Vincenzo; Chillemi, Giovanni

2008-02-01

The structural and dynamic properties of the solvated Hg2+ ion in aqueous solution have been investigated by a combined experimental-theoretical approach employing x-ray absorption spectroscopy and molecular dynamics (MD) simulations. This method allows one to perform a quantitative analysis of the x-ray absorption near-edge structure (XANES) spectra of ionic solutions using a proper description of the thermal and structural fluctuations. XANES spectra have been computed starting from the MD trajectory, without carrying out any minimization in the structural parameter space. The XANES experimental data are accurately reproduced by a first-shell heptacoordinated cluster only if the second hydration shell is included in the calculations. These results confirm at the same time the existence of a sevenfold first hydration shell for the Hg2+ ion in aqueous solution and the reliability of the potentials used in the MD simulations. The combination of MD and XANES is found to be very helpful to get important new insights into the quantitative estimation of structural properties of disordered systems.

Combination of real options and game-theoretic approach in investment analysis

NASA Astrophysics Data System (ADS)

Arasteh, Abdollah

2016-09-01

Investments in technology create a large amount of capital investments by major companies. Assessing such investment projects is identified as critical to the efficient assignment of resources. Viewing investment projects as real options, this paper expands a method for assessing technology investment decisions in the linkage existence of uncertainty and competition. It combines the game-theoretic models of strategic market interactions with a real options approach. Several key characteristics underlie the model. First, our study shows how investment strategies rely on competitive interactions. Under the force of competition, firms hurry to exercise their options early. The resulting "hurry equilibrium" destroys the option value of waiting and involves violent investment behavior. Second, we get best investment policies and critical investment entrances. This suggests that integrating will be unavoidable in some information product markets. The model creates some new intuitions into the forces that shape market behavior as noticed in the information technology industry. It can be used to specify best investment policies for technology innovations and adoptions, multistage R&D, and investment projects in information technology.

FEC combined burst-modem for business satellite communications use

NASA Astrophysics Data System (ADS)

Murakami, K.; Miyake, M.; Fuji, T.; Moritani, Y.; Fujino, T.

The authors recently developed two types of FEC (forward error correction) combined modems both applicable to low-data-rate and intermediate-data-rate TDMA international satellite communications. Each FEC combined modem consists of a QPSK (quadrature phase-shift keyed) modem, a convolutional encoder, and a Viterbi decoder. Both modems are designed taking into consideration the fast acquisition of the carrier and bit timing and the low cycle slipping rate in the low-carrier-to-noise-ratio environment. Attention is paid to designing the Viterbi decoder to be operated in a situation in which successive bursts may have different coding rates according to the punctured coding scheme. The overall scheme of the FEC combined modems are presented, and some of the key technologies applied in developing them are outlined. The hardware implementation and experimentation are also discussed. The measured data are compared with results of theoretical analysis, and relatively good performances are obtained.

Calculation and Comparative Analysis of the IR Spectra of Homobrassinolide and (22S,23S)-Homobrassinolide

NASA Astrophysics Data System (ADS)

Andrianov, V. M.; Korolevich, M. V.

2015-09-01

Normal vibrational frequencies and absolute IR band intensities of the biologically active steroid phytohormones homobrassinolide and (22S,23S)-homobrassinolide were calculated in the framework of an original approach that combined classical analysis of normal modes using molecular mechanics with quantum-chemical estimation of the absolute intensities. IR absorption bands were interpreted based on a comparison of the experimental and theoretical absorption spectra. The impact of structural differences in the side chains of these molecules on the formation of their IR spectra in the region 1500-950 cm -1 was estimated.

Temporal Methods to Detect Content-Based Anomalies in Social Media

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

Skryzalin, Jacek; Field, Jr., Richard; Fisher, Andrew N.

Here, we develop a method for time-dependent topic tracking and meme trending in social media. Our objective is to identify time periods whose content differs signifcantly from normal, and we utilize two techniques to do so. The first is an information-theoretic analysis of the distributions of terms emitted during different periods of time. In the second, we cluster documents from each time period and analyze the tightness of each clustering. We also discuss a method of combining the scores created by each technique, and we provide ample empirical analysis of our methodology on various Twitter datasets.

Photoelectron Spectroscopic and Theoretical Study of B-16(-) and B-16(2-): An All-Boron Naphthalene

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

Sergeeva, Alina P.; Zubarev, Dmitry Y.; Zhai, Hua Jin

Although boron clusters were experimentally studied shortly after the discovery of the fullerenes, their structural characterization was only possible fairly recently when we combined photoelectron spectroscopy (PES) and theoretical calculations to investigate the structures and bonding of boron clusters. Early theoretical studies indicated that small boron clusters do not assume cage-like structures, which are common in bulk boron and compounds; instead, planar or quasi-planar structures were suggested. The combined PES and theoretical studies show indeed boron clusters with up to 15 atom are planar, and only at B20 does a three-dimensional (3D) structure (double ring) become energetically competitive, whereas B20-more » still remains planar. A recent ion mobility and theoretical study showed that for Bn + the doublering 3D structure becomes competitive at B16 +7.« less

[Mathematical exploration of essence of herbal properties based on "Three-Elements" theory].

PubMed

Jin, Rui; Zhao, Qian; Zhang, Bing

2014-10-01

Herbal property theory of traditional Chinese medicines is the theoretical guidance on authentication of medicinal plants, herborization, preparation of herbal medicines for decoction and clinical application, with important theoretical value and prac- tical significance. Our research team proposed the "three-element" theory for herbal properties for the first time, conducted a study by using combined methods of philology, chemistry, pharmacology and mathematics, and then drew the research conclusion that herbal properties are defined as the chemical compositions-based comprehensive expression with complex and multi-level (positive/negative) biological effects in specific organism state. In this paper, researchers made a systematic mathematical analysis in four aspects--the correlation between herbal properties and chemical component factors, the correlation between herbal properties and organism state fac- tor, the correlation between herbal properties and biological effect factor and the integration study of the three elements, proposed future outlook, and provided reference to mathematical studies and mathematical analysis of herbal properties.

Comparison of theoretical proteomes: Identification of COGs with conserved and variable pI within the multimodal pI distribution

PubMed Central

Nandi, Soumyadeep; Mehra, Nipun; Lynn, Andrew M; Bhattacharya, Alok

2005-01-01

Background Theoretical proteome analysis, generated by plotting theoretical isoelectric points (pI) against molecular masses of all proteins encoded by the genome show a multimodal distribution for pI. This multimodal distribution is an effect of allowed combinations of the charged amino acids, and not due to evolutionary causes. The variation in this distribution can be correlated to the organisms ecological niche. Contributions to this variation maybe mapped to individual proteins by studying the variation in pI of orthologs across microorganism genomes. Results The distribution of ortholog pI values showed trimodal distributions for all prokaryotic genomes analyzed, similar to whole proteome plots. Pairwise analysis of pI variation show that a few COGs are conserved within, but most vary between, the acidic and basic regions of the distribution, while molecular mass is more highly conserved. At the level of functional grouping of orthologs, five groups vary significantly from the population of orthologs, which is attributed to either conservation at the level of sequences or a bias for either positively or negatively charged residues contributing to the function. Individual COGs conserved in both the acidic and basic regions of the trimodal distribution are identified, and orthologs that best represent the variation in levels of the acidic and basic regions are listed. Conclusion The analysis of pI distribution by using orthologs provides a basis for resolution of theoretical proteome comparison at the level of individual proteins. Orthologs identified that significantly vary between the major acidic and basic regions maybe used as representative of the variation of the entire proteome. PMID:16150155

A unified approach for determining the ultimate strength of RC members subjected to combined axial force, bending, shear and torsion

PubMed Central

Huang, Zhen

2017-01-01

This paper uses experimental investigation and theoretical derivation to study the unified failure mechanism and ultimate capacity model of reinforced concrete (RC) members under combined axial, bending, shear and torsion loading. Fifteen RC members are tested under different combinations of compressive axial force, bending, shear and torsion using experimental equipment designed by the authors. The failure mechanism and ultimate strength data for the four groups of tested RC members under different combined loading conditions are investigated and discussed in detail. The experimental research seeks to determine how the ultimate strength of RC members changes with changing combined loads. According to the experimental research, a unified theoretical model is established by determining the shape of the warped failure surface, assuming an appropriate stress distribution on the failure surface, and considering the equilibrium conditions. This unified failure model can be reasonably and systematically changed into well-known failure theories of concrete members under single or combined loading. The unified calculation model could be easily used in design applications with some assumptions and simplifications. Finally, the accuracy of this theoretical unified model is verified by comparisons with experimental results. PMID:28414777

Evolution of sp{sup 2} networks with substrate temperature in amorphous carbon films: Experiment and theory

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

Gago, R.; Centro de Micro-Analisis de Materiales, Universidad Autonoma de Madrid, Campus de Cantoblanco, 28049 Madrid; Vinnichenko, M.

2005-07-01

The evolution of sp{sup 2} hybrids in amorphous carbon (a-C) films deposited at different substrate temperatures was studied experimentally and theoretically. The bonding structure of a-C films prepared by filtered cathodic vacuum arc was assessed by the combination of visible Raman spectroscopy, x-ray absorption, and spectroscopic ellipsometry, while a-C structures were generated by molecular-dynamics deposition simulations with the Brenner interatomic potential to determine theoretical sp{sup 2} site distributions. The experimental results show a transition from tetrahedral a-C (ta-C) to sp{sup 2}-rich structures at {approx}500 K. The sp{sup 2} hybrids are mainly arranged in chains or pairs whereas graphitic structures aremore » only promoted for sp{sup 2} fractions above 80%. The theoretical analysis confirms the preferred pairing of isolated sp{sup 2} sites in ta-C, the coalescence of sp{sup 2} clusters for medium sp{sup 2} fractions, and the pronounced formation of rings for sp{sup 2} fractions >80%. However, the dominance of sixfold rings is not reproduced theoretically, probably related to the functional form of the interatomic potential used.« less

Contact thermal shock test of ceramics

NASA Technical Reports Server (NTRS)

Rogers, W. P.; Emery, A. F.

1992-01-01

A novel quantitative thermal shock test of ceramics is described. The technique employs contact between a metal-cooling rod and hot disk-shaped specimen. In contrast with traditional techniques, the well-defined thermal boundary condition allows for accurate analyses of heat transfer, stress, and fracture. Uniform equibiaxial tensile stresses are induced in the center of the test specimen. Transient specimen temperature and acoustic emission are monitored continuously during the thermal stress cycle. The technique is demonstrated with soda-lime glass specimens. Experimental results are compared with theoretical predictions based on a finite-element method thermal stress analysis combined with a statistical model of fracture. Material strength parameters are determined using concentric ring flexure tests. Good agreement is found between experimental results and theoretical predictions of failure probability as a function of time and initial specimen temperature.

Exciton-Dominated Core-Level Absorption Spectra of Hybrid Organic–Inorganic Lead Halide Perovskites

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

Vorwerk, Christian; Hartmann, Claudia; Cocchi, Caterina

In a combined theoretical and experimental work, we investigate X-ray absorption near-edge structure spectroscopy of the I L 3 and the Pb M 5 edges of the methylammonium lead iodide (MAPbI 3) hybrid inorganic-organic perovskite and its binary phase PbI 2. The absorption onsets are dominated by bound excitons with sizable binding energies of a few hundred millielectronvolts and pronounced anisotropy. The spectra of both materials exhibit remarkable similarities, suggesting that the fingerprints of core excitations in MAPbI 3 are essentially given by its inorganic component, with negligible influence from the organic groups. Furthermore, the theoretical analysis complementing experimental observationsmore » provides the conceptual insights required for a full characterization of this complex material.« less

Exciton-Dominated Core-Level Absorption Spectra of Hybrid Organic–Inorganic Lead Halide Perovskites

DOE PAGES

Vorwerk, Christian; Hartmann, Claudia; Cocchi, Caterina; ...

2018-03-23

In a combined theoretical and experimental work, we investigate X-ray absorption near-edge structure spectroscopy of the I L 3 and the Pb M 5 edges of the methylammonium lead iodide (MAPbI 3) hybrid inorganic-organic perovskite and its binary phase PbI 2. The absorption onsets are dominated by bound excitons with sizable binding energies of a few hundred millielectronvolts and pronounced anisotropy. The spectra of both materials exhibit remarkable similarities, suggesting that the fingerprints of core excitations in MAPbI 3 are essentially given by its inorganic component, with negligible influence from the organic groups. Furthermore, the theoretical analysis complementing experimental observationsmore » provides the conceptual insights required for a full characterization of this complex material.« less

Molecular structure and vibrational spectra of Irinotecan: a density functional theoretical study.

PubMed

Chinna Babu, P; Sundaraganesan, N; Sudha, S; Aroulmoji, V; Murano, E

2012-12-01

The solid phase FTIR and FT-Raman spectra of Irinotecan have been recorded in the regions 400-4000 and 50-4000 cm(-1), respectively. The spectra were interpreted in terms of fundamentals modes, combination and overtone bands. The structure of the molecule was optimized and the structural characteristics were determined by density functional theory (DFT) using B3LYP method with 6-31G(d) as basis set. The vibrational frequencies were calculated for Irinotecan by DFT method and were compared with the experimental frequencies, which yield good agreement between observed and calculated frequencies. The infrared spectrum was also simulated from the calculated intensities. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations. Copyright © 2012 Elsevier B.V. All rights reserved.

Theoretical analysis of a method for extracting the phase of a phase-amplitude modulated signal generated by a direct-modulated optical injection-locked semiconductor laser

NASA Astrophysics Data System (ADS)

Lee, Hwan; Cho, Jun-Hyung; Sung, Hyuk-Kee

2017-05-01

The phase modulation (PM) and amplitude modulation (AM) of optical signals can be achieved using a direct-modulated (DM) optical injection-locked (OIL) semiconductor laser. We propose and theoretically analyze a simple method to extract the phase component of a PM signal produced by a DM-OIL semiconductor laser. The pure AM component of the combined PM-AM signal can be isolated by square-law detection in a photodetector and can then be used to compensate for the PM-AM signal based on an optical homodyne method. Using the AM compensation technique, we successfully developed a simple and cost-effective phase extraction method applicable to the PM-AM optical signal of a DM-OIL semiconductor laser.

Optical CAD Utilization for the Design and Testing of a LED Streetlamp.

PubMed

Jafrancesco, David; Mercatelli, Luca; Fontani, Daniela; Sansoni, Paola

2017-08-24

The design and testing of LED lamps are vital steps toward broader use of LED lighting for outdoor illumination and traffic signalling. The characteristics of LED sources, in combination with the need to limit light pollution and power consumption, require a precise optical design. In particular, in every step of the process, it is important to closely compare theoretical or simulated results with measured data (obtained from a prototype). This work examines the various possibilities for using an optical CAD (Lambda Research TracePro ) to design and check a LED lamp for outdoor use. This analysis includes the simulations and testing on a prototype as an example; data acquired by measurement are inserted into the same simulation software, making it easy to compare theoretical and actual results.

Development of global model for atmospheric backscatter at CO2 wavelengths

NASA Technical Reports Server (NTRS)

Kent, G. S.; Wang, P. H.; Farrukh, U.; Deepak, A.; Patterson, E. M.

1985-01-01

The improvement of an understanding of the variation of the aerosol backscattering at 10.6 micron within the free troposphere and the development model to describe this was undertaken. The analysis combines theoretical modeling with the results contained within three independent data sets. The data sets are obtained by the SAGE I/SAM II satellite experiments, the GAMETAG flight series and by direct backscatter measurements. The theoretical work includes use of a bimodal, two component aerosol model, and the study of the microphysical and associated optical changes occurring within an aerosol plume. A consistent picture is obtained, which describes the variation of the aerosol backscattering function in the free troposphere with altitude, latitude, and season. Most data are available and greatest consistency is found inside the Northern Hemisphere.

Vibrational spectra, optical properties, NBO and HOMO-LUMO analysis of L-Phenylalanine L-Phenylalaninium Perchlorate: DFT calculations.

PubMed

Elleuch, Nabil; Ben Ahmed, Ali; Feki, Habib; Abid, Younes; Minot, Christian

2014-01-01

In this work, we report a combined experimental and theoretical study of a nonlinear optical material, L-Phenylalanine L-Phenylalaninium Perchlorate. Single crystals of the title compound have been grown by slow evaporation of an aqueous solution at room temperature. Theoretical calculations were preceded by redetermination of the crystal X-ray structure. The compound crystallizes in the non-centro symmetric space group P2(1)2(1)2(1) of the orthorhombic system. The FT-IR and Raman spectra of the crystal were recorded and analyzed. The density functional theory (DFT) computations have been performed at B3LYP/6-31G(d) level to derive equilibrium geometry, vibrational wavenumbers, intensity and NLO properties. All observed vibrational bands have been discussed and assigned to normal mode or to combinations on the basis of our DFT calculations as a primary source of attribution and also by comparison with the previous results for similar compounds. Natural bond orbital analysis was carried out to demonstrate the various inter-and intramolecular interaction that are responsible of the stabilization of the compound. The lowering of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy gap appears to be the cause of its enhanced charge transfer interaction leading to high NLO activity. Copyright © 2013 Elsevier B.V. All rights reserved.

High-Resolution Infrared and Electron-Diffraction Studies of Trimethylenecyclopropane ([3]-Radialene)

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

Wright, Corey; Holmes, Joshua; Nibler, Joseph W.

2013-05-16

Combined high-resolution spectroscopic, electron-diffraction, and quantum theoretical methods are particularly advantageous for small molecules of high symmetry and can yield accurate structures that reveal subtle effects of electron delocalization on molecular bonds. The smallest of the radialene compounds, trimethylenecyclopropane, [3]-radialene, has been synthesized and examined in the gas phase by these methods. The first high-resolution infrared spectra have been obtained for this molecule of D3h symmetry, leading to an accurate B0 rotational constant value of 0.1378629(8) cm-1, within 0.5% of the value obtained from electronic structure calculations (density functional theory (DFT) B3LYP/cc-pVTZ). This result is employed in an analysis ofmore » electron-diffraction data to obtain the rz bond lengths (in Å): C-H = 1.072 (17), C-C = 1.437 (4), and C=C = 1.330 (4). The analysis does not lead to an accurate value of the HCH angle; however, from comparisons of theoretical and experimental angles for similar compounds, the theoretical prediction of 117.5° is believed to be reliable to within 2°. The effect of electron delocalization in radialene is to reduce the single C-C bond length by 0.07 Å compared to that in cyclopropane.« less

Forecast and analysis of the ratio of electric energy to terminal energy consumption for global energy internet

NASA Astrophysics Data System (ADS)

Wang, Wei; Zhong, Ming; Cheng, Ling; Jin, Lu; Shen, Si

2018-02-01

In the background of building global energy internet, it has both theoretical and realistic significance for forecasting and analysing the ratio of electric energy to terminal energy consumption. This paper firstly analysed the influencing factors of the ratio of electric energy to terminal energy and then used combination method to forecast and analyse the global proportion of electric energy. And then, construct the cointegration model for the proportion of electric energy by using influence factor such as electricity price index, GDP, economic structure, energy use efficiency and total population level. At last, this paper got prediction map of the proportion of electric energy by using the combination-forecasting model based on multiple linear regression method, trend analysis method, and variance-covariance method. This map describes the development trend of the proportion of electric energy in 2017-2050 and the proportion of electric energy in 2050 was analysed in detail using scenario analysis.

Performance Analysis of HF Band FB-MC-SS

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

Hussein Moradi; Stephen Andrew Laraway; Behrouz Farhang-Boroujeny

Abstract—In a recent paper [1] the filter bank multicarrier spread spectrum (FB-MC-SS) waveform was proposed for wideband spread spectrum HF communications. A significant benefit of this waveform is robustness against narrow and partial band interference. Simulation results in [1] demonstrated good performance in a wideband HF channel over a wide range of conditions. In this paper we present a theoretical analysis of the bit error probably for this system. Our analysis tailors the results from [2] where BER performance was analyzed for maximum ration combining systems that accounted for correlation between subcarriers and channel estimation error. Equations are give formore » BER that closely match the simulated performance in most situations.« less

Determination of ferroelectric contributions to electromechanical response by frequency dependent piezoresponse force microscopy

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

Seol, Daehee; Park, Seongjae; Varenyk, Olexandr V.

Hysteresis loop analysis via piezoresponse force microscopy (PFM) is typically performed to probe the existence of ferroelectricity at the nanoscale. But, such an approach is rather complex in accurately determining the pure contribution of ferroelectricity to the PFM. We suggest a facile method to discriminate the ferroelectric effect from the electromechanical (EM) response through the use of frequency dependent ac amplitude sweep with combination of hysteresis loops in PFM. This combined study through experimental and theoretical approaches verifies that this method can be used as a new tool to differentiate the ferroelectric effect from the other factors that contribute tomore » the EM response.« less

Combined effect of Piezo-viscous dependency and non- Newtonian couple stresses in Annular Plates Squeeze-Film characteristics

NASA Astrophysics Data System (ADS)

Hanumagowda, B. N.; Savitramma, G.; Salma, A.; Noorjahan

2018-04-01

In this article, the theoretical analysis of the combined study of non-Newtonian couple stresses with piezo-viscous dependency for annular plates squeeze film bearings have been carried out, with help of stokes micro continuum theory along with the exponential variation of viscosity with pressure. An approximate analytical solution is found using a small perturbation method. The solution for pressure and load capacity with distinct values of viscosity-pressure parameter are calculated and compared with iso-viscous couple stress and Newtonian lubricants and the results reveals that the effect of couple stresses and pressure-dependent viscosity variation enhances the load-carrying capacity and lengthens the squeeze film time.

Handbook of structural stability part VI : strength of stiffened curved plates and shells

NASA Technical Reports Server (NTRS)

Becker, Herbert

1958-01-01

A comprehensive review of failure of stiffened curved plates and shells is presented. Panel instability in stiffened curved plates and general instability of stiffened cylinders are discussed. The loadings considered for the plates are axial, shear, and the combination of the two. For the cylinders, bending, external pressure, torsion, transverse shear, and combinations of these loads are considered. When possible, test data and theory were correlated. General instability in stiffened cylinders was investigated. For bending and torsion loads, test data and theory were correlated. For external pressure several existing theories were compared. As a result of this investigation a unified theoretical approach to analysis of general instability in stiffened cylinders was developed. (author)

Stochasticity in the signalling network of a model microbe

NASA Astrophysics Data System (ADS)

Bischofs, Ilka; Foley, Jonathan; Battenberg, Eric; Fontaine-Bodin, Lisa; Price, Gavin; Wolf, Denise; Arkin, Adam

2007-03-01

The soil dwelling bacterium Bacillus subtilis is an excellent model organism for studying stochastic stress response induction in an isoclonal population. Subjected to the same stressor cells undergo different cell fates, including sporulation, competence, degradative enzyme synthesis and motility. For example, under conditions of nutrient deprivation and high cell density only a portion of the cell population forms an endospore. Here we use a combined experimental and theoretical approach to study stochastic sporulation induction in Bacillus subtilis. Using several fluorescent reporter strains we apply time lapse fluorescent microscopy in combination with quantitative image analysis to study cell fate progression on a single cell basis and elucidate key noise generators in the underlying cellular network.

Determination of ferroelectric contributions to electromechanical response by frequency dependent piezoresponse force microscopy

DOE PAGES

Seol, Daehee; Park, Seongjae; Varenyk, Olexandr V.; ...

2016-07-28

Hysteresis loop analysis via piezoresponse force microscopy (PFM) is typically performed to probe the existence of ferroelectricity at the nanoscale. But, such an approach is rather complex in accurately determining the pure contribution of ferroelectricity to the PFM. We suggest a facile method to discriminate the ferroelectric effect from the electromechanical (EM) response through the use of frequency dependent ac amplitude sweep with combination of hysteresis loops in PFM. This combined study through experimental and theoretical approaches verifies that this method can be used as a new tool to differentiate the ferroelectric effect from the other factors that contribute tomore » the EM response.« less

Combining data from high-energy pp-reactions and neutrinoless double-beta decay: Limits on the mass of the right-handed boson

NASA Astrophysics Data System (ADS)

Civitarese, Osvaldo; Suhonen, Jouni; Zuber, Kai

2016-10-01

From the recently established lower-limits on the nonobservability of the neutrinoless double-beta decay of 76Ge (GERDA collaboration) and 136Xe (EXO-200 and KamLAND-Zen collaborations), combined with the ATLAS and CMS data, we extract limits for the left-right (LR) mixing angle, ζ, of the SU(2)L ×SU(2)R electroweak Hamiltonian. For the theoretical analysis, which is a model dependent, we have adopted a minimal extension of the Standard Model (SM) of Electroweak Interactions belonging to the SU(2)L ×SU(2)R representation. The nuclear-structure input of the analysis consists of a set of matrix elements and phase-space factors, and the experimental lower-limits for the half-lives. The other input are the ATLAS and CMS cross-section measurements of the pp-collisions into two-jets and two-leptons, performed at the large hadron collider (LHC). Our analysis yields the limit ζ < 10-3 for MR > 3TeV, by combining the model-dependent limits extracted from the double-beta-decay measurements and those extracted from the results of the CMS and ATLAS measurements.

Microextraction techniques combined with capillary electrophoresis in bioanalysis.

PubMed

Kohler, Isabelle; Schappler, Julie; Rudaz, Serge

2013-01-01

Over the past two decades, many environmentally sustainable sample-preparation techniques have been proposed, with the objective of reducing the use of toxic organic solvents or substituting these with environmentally friendly alternatives. Microextraction techniques (MEs), in which only a small amount of organic solvent is used, have several advantages, including reduced sample volume, analysis time, and operating costs. Thus, MEs are well adapted in bioanalysis, in which sample preparation is mandatory because of the complexity of a sample that is available in small quantities (mL or even μL only). Capillary electrophoresis (CE) is a powerful and efficient separation technique in which no organic solvents are required for analysis. Combination of CE with MEs is regarded as a very attractive environmentally sustainable analytical tool, and numerous applications have been reported over the last few decades for bioanalysis of low-molecular-weight compounds or for peptide analysis. In this paper we review the use of MEs combined with CE in bioanalysis. The review is divided into two sections: liquid and solid-based MEs. A brief practical and theoretical description of each ME is given, and the techniques are illustrated by relevant applications.

Detecting phase separation of freeze-dried binary amorphous systems using pair-wise distribution function and multivariate data analysis.

PubMed

Chieng, Norman; Trnka, Hjalte; Boetker, Johan; Pikal, Michael; Rantanen, Jukka; Grohganz, Holger

2013-09-15

The purpose of this study is to investigate the use of multivariate data analysis for powder X-ray diffraction-pair-wise distribution function (PXRD-PDF) data to detect phase separation in freeze-dried binary amorphous systems. Polymer-polymer and polymer-sugar binary systems at various ratios were freeze-dried. All samples were analyzed by PXRD, transformed to PDF and analyzed by principal component analysis (PCA). These results were validated by differential scanning calorimetry (DSC) through characterization of glass transition of the maximally freeze-concentrate solute (Tg'). Analysis of PXRD-PDF data using PCA provides a more clear 'miscible' or 'phase separated' interpretation through the distribution pattern of samples on a score plot presentation compared to residual plot method. In a phase separated system, samples were found to be evenly distributed around the theoretical PDF profile. For systems that were miscible, a clear deviation of samples away from the theoretical PDF profile was observed. Moreover, PCA analysis allows simultaneous analysis of replicate samples. Comparatively, the phase behavior analysis from PXRD-PDF-PCA method was in agreement with the DSC results. Overall, the combined PXRD-PDF-PCA approach improves the clarity of the PXRD-PDF results and can be used as an alternative explorative data analytical tool in detecting phase separation in freeze-dried binary amorphous systems. Copyright © 2013 Elsevier B.V. All rights reserved.

Nucleation and growth kinetics of electrodeposited sulfate-doped polypyrrole: determination of the diffusion coefficient of SO(4)(2-) in the polymeric membrane.

PubMed

Licona-Sánchez, T de J; Alvarez-Romero, G A; Mendoza-Huizar, L H; Galán-Vidal, C A; Palomar-Pardavé, M; Romero-Romo, M; Herrera-Hernández, H; Uruchurtu, J; Juárez-García, J M

2010-08-05

A kinetic study for the electrosynthesis of polypyrrole (Ppy) doped with SO(4)(2-) ions is presented. Ppy films were electrochemically polymerized onto a graphite-epoxy resin electrode. Experimental current density transients (j-t) were obtained for three different potentiometric behaviors: anionic, cationic, and a combination. Theoretical models were used to fit the experimental j-t data to determine the nucleation and growth processes controlling the polymer synthesis. It was encountered that, in all cases, pyrrole electropolimerization involves two concomitant processes, namely, a Ppy diffusion limited multiple 3D nucleation and growth and pyrrole electro-oxidation on the growing surface of the Ppy nuclei. SEM analysis of the electrodes surfaces reveals that Ppy deposition occurred over most of the electrode surface by multiple nucleation of hemispheres, as the theoretical model used for the analysis of the current transients required. Hemispherical particles formed the polymeric film displaying different sizes. The order for the particle size was as follows: anionic > anionic-cationic > cationic. These results are congruent with those obtained by theoretical analysis of the corresponding current transients. Analysis of the impedance measurements recorded on the anionic Ppy film, immersed in an aqueous solution with different sulfate ion concentrations evidenced that SO(4)(2-) ions diffuse through the Ppy film provoking a decrease of its electrical resistance and an increase of its dielectric constant. From the Warburg impedance coefficient, the sulfate coefficient of diffusion in the Ppy film was 1.38 x 10(-9) cm(2) s(-1).

Theoretical and Experimental Spectroscopic Analysis of Cyano-Substituted Styrylpyridine Compounds

PubMed Central

Castro, Maria Eugenia; Percino, Maria Judith; Chapela, Victor M.; Ceron, Margarita; Soriano-Moro, Guillermo; Lopez-Cruz, Jorge; Melendez, Francisco J.

2013-01-01

A combined theoretical and experimental study on the structure, infrared, UV-Vis and 1H NMR data of trans-2-(m-cyanostyryl)pyridine, trans-2-[3-methyl-(m-cyanostyryl)] pyridine and trans-4-(m-cyanostyryl)pyridine is presented. The synthesis was carried out with an efficient Knoevenagel condensation using green chemistry conditions. Theoretical geometry optimizations and their IR spectra were carried out using the Density Functional Theory (DFT) in both gas and solution phases. For theoretical UV-Vis and 1H NMR spectra, the Time-Dependent DFT (TD-DFT) and the Gauge-Including Atomic Orbital (GIAO) methods were used, respectively. The theoretical characterization matched the experimental measurements, showing a good correlation. The effect of cyano- and methyl-substituents, as well as of the N-atom position in the pyridine ring on the UV-Vis, IR and NMR spectra, was evaluated. The UV-Vis results showed no significant effect due to electron-withdrawing cyano- and electron-donating methyl-substituents. The N-atom position, however, caused a slight change in the maximum absorption wavelengths. The IR normal modes were assigned for the cyano- and methyl-groups. 1H NMR spectra showed the typical doublet signals due to protons in the trans position of a double bond. The theoretical characterization was visibly useful to assign accurately the signals in IR and 1H NMR spectra, as well as to identify the most probable conformation that could be present in the formation of the styrylpyridine-like compounds. PMID:23429190

Combined electrical transport and capacitance spectroscopy of a MoS2-LiNbO3 field effect transistor

NASA Astrophysics Data System (ADS)

Michailow, Wladislaw; Schülein, Florian J. R.; Möller, Benjamin; Preciado, Edwin; Nguyen, Ariana E.; von Son, Gretel; Mann, John; Hörner, Andreas L.; Wixforth, Achim; Bartels, Ludwig; Krenner, Hubert J.

2017-01-01

We have measured both the current-voltage ( ISD - VGS ) and capacitance-voltage (C- VGS ) characteristics of a MoS2-LiNbO3 field effect transistor. From the measured capacitance, we calculate the electron surface density and show that its gate voltage dependence follows the theoretical prediction resulting from the two-dimensional free electron model. This model allows us to fit the measured ISD - VGS characteristics over the entire range of VGS . Combining this experimental result with the measured current-voltage characteristics, we determine the field effect mobility as a function of gate voltage. We show that for our device, this improved combined approach yields significantly smaller values (more than a factor of 4) of the electron mobility than the conventional analysis of the current-voltage characteristics only.

Experimental and Theoretical Research on the Compression Performance of CFRP Sheet Confined GFRP Short Pipe

PubMed Central

Zhao, Qilin; Chen, Li; Shao, Guojian

2014-01-01

The axial compressive strength of unidirectional FRP made by pultrusion is generally quite lower than its axial tensile strength. This fact decreases the advantages of FRP as main load bearing member in engineering structure. A theoretical iterative calculation approach was suggested to predict the ultimate axial compressive stress of the combined structure and analyze the influences of geometrical parameters on the ultimate axial compressive stress of the combined structure. In this paper, the experimental and theoretical research on the CFRP sheet confined GFRP short pole was extended to the CFRP sheet confined GFRP short pipe, namely, a hollow section pole. Experiment shows that the bearing capacity of the GFRP short pipe can also be heightened obviously by confining CFRP sheet. The theoretical iterative calculation approach in the previous paper is amended to predict the ultimate axial compressive stress of the CFRP sheet confined GFRP short pipe, of which the results agree with the experiment. Lastly the influences of geometrical parameters on the new combined structure are analyzed. PMID:24672288

Beamformer source analysis and connectivity on concurrent EEG and MEG data during voluntary movements.

PubMed

Muthuraman, Muthuraman; Hellriegel, Helge; Hoogenboom, Nienke; Anwar, Abdul Rauf; Mideksa, Kidist Gebremariam; Krause, Holger; Schnitzler, Alfons; Deuschl, Günther; Raethjen, Jan

2014-01-01

Electroencephalography (EEG) and magnetoencephalography (MEG) are the two modalities for measuring neuronal dynamics at a millisecond temporal resolution. Different source analysis methods, to locate the dipoles in the brain from which these dynamics originate, have been readily applied to both modalities alone. However, direct comparisons and possible advantages of combining both modalities have rarely been assessed during voluntary movements using coherent source analysis. In the present study, the cortical and sub-cortical network of coherent sources at the finger tapping task frequency (2-4 Hz) and the modes of interaction within this network were analysed in 15 healthy subjects using a beamformer approach called the dynamic imaging of coherent sources (DICS) with subsequent source signal reconstruction and renormalized partial directed coherence analysis (RPDC). MEG and EEG data were recorded simultaneously allowing the comparison of each of the modalities separately to that of the combined approach. We found the identified network of coherent sources for the finger tapping task as described in earlier studies when using only the MEG or combined MEG+EEG whereas the EEG data alone failed to detect single sub-cortical sources. The signal-to-noise ratio (SNR) level of the coherent rhythmic activity at the tapping frequency in MEG and combined MEG+EEG data was significantly higher than EEG alone. The functional connectivity analysis revealed that the combined approach had more active connections compared to either of the modalities during the finger tapping (FT) task. These results indicate that MEG is superior in the detection of deep coherent sources and that the SNR seems to be more vital than the sensitivity to theoretical dipole orientation and the volume conduction effect in the case of EEG.

Beamformer Source Analysis and Connectivity on Concurrent EEG and MEG Data during Voluntary Movements

PubMed Central

Muthuraman, Muthuraman; Hellriegel, Helge; Hoogenboom, Nienke; Anwar, Abdul Rauf; Mideksa, Kidist Gebremariam; Krause, Holger; Schnitzler, Alfons; Deuschl, Günther; Raethjen, Jan

2014-01-01

Electroencephalography (EEG) and magnetoencephalography (MEG) are the two modalities for measuring neuronal dynamics at a millisecond temporal resolution. Different source analysis methods, to locate the dipoles in the brain from which these dynamics originate, have been readily applied to both modalities alone. However, direct comparisons and possible advantages of combining both modalities have rarely been assessed during voluntary movements using coherent source analysis. In the present study, the cortical and sub-cortical network of coherent sources at the finger tapping task frequency (2–4 Hz) and the modes of interaction within this network were analysed in 15 healthy subjects using a beamformer approach called the dynamic imaging of coherent sources (DICS) with subsequent source signal reconstruction and renormalized partial directed coherence analysis (RPDC). MEG and EEG data were recorded simultaneously allowing the comparison of each of the modalities separately to that of the combined approach. We found the identified network of coherent sources for the finger tapping task as described in earlier studies when using only the MEG or combined MEG+EEG whereas the EEG data alone failed to detect single sub-cortical sources. The signal-to-noise ratio (SNR) level of the coherent rhythmic activity at the tapping frequency in MEG and combined MEG+EEG data was significantly higher than EEG alone. The functional connectivity analysis revealed that the combined approach had more active connections compared to either of the modalities during the finger tapping (FT) task. These results indicate that MEG is superior in the detection of deep coherent sources and that the SNR seems to be more vital than the sensitivity to theoretical dipole orientation and the volume conduction effect in the case of EEG. PMID:24618596

Observation of Communication by Physical Education Teachers: Detecting Patterns in Verbal Behavior

PubMed Central

García-Fariña, Abraham; Jiménez-Jiménez, F.; Anguera, M. Teresa

2018-01-01

The aim of this study was to analyze the verbal behavior of primary school physical education teachers in a natural classroom setting in order to investigate patterns in social constructivist communication strategies before and after participation in a training program designed to familiarize teachers with these strategies. The participants were three experienced physical education teachers interacting separately with 65 students over a series of classes. Written informed consent was obtained from all the students' parents or legal guardians. An indirect observation tool (ADDEF) was designed specifically for the study within the theoretical framework, and consisted of a combined field format, with three dimensions, and category systems. Each dimension formed the basis for building a subsequent system of exhaustive and mutually exclusive categories. Twenty-nine sessions, grouped into two separate modules, were coded using the Atlas.ti 7 program, and a total of 1991 units (messages containing constructivist discursive strategies) were recorded. Analysis of intraobserver reliability showed almost perfect agreement. Lag sequential analysis, which is a powerful statistical technique based on the calculation of conditional and unconditional probabilities in prospective and retrospective lags, was performed in GSEQ5 software to search for verbal behavior patterns before and after the training program. At both time points, we detected a pattern formed by requests for information combined with the incorporation of students' contributions into the teachers' discourse and re-elaborations of answers. In the post-training phase, we detected new and stronger patterns in certain sessions, indicating that programs combining theoretical and practical knowledge can effectively increase teachers' repertoire of discursive strategies and ultimately promote active engagement in learning. This has important implications for the evaluation and development of teacher effectiveness in practice and formal education programs. PMID:29615943

Observation of Communication by Physical Education Teachers: Detecting Patterns in Verbal Behavior.

PubMed

García-Fariña, Abraham; Jiménez-Jiménez, F; Anguera, M Teresa

2018-01-01

The aim of this study was to analyze the verbal behavior of primary school physical education teachers in a natural classroom setting in order to investigate patterns in social constructivist communication strategies before and after participation in a training program designed to familiarize teachers with these strategies. The participants were three experienced physical education teachers interacting separately with 65 students over a series of classes. Written informed consent was obtained from all the students' parents or legal guardians. An indirect observation tool (ADDEF) was designed specifically for the study within the theoretical framework, and consisted of a combined field format, with three dimensions, and category systems. Each dimension formed the basis for building a subsequent system of exhaustive and mutually exclusive categories. Twenty-nine sessions, grouped into two separate modules, were coded using the Atlas.ti 7 program, and a total of 1991 units (messages containing constructivist discursive strategies) were recorded. Analysis of intraobserver reliability showed almost perfect agreement. Lag sequential analysis, which is a powerful statistical technique based on the calculation of conditional and unconditional probabilities in prospective and retrospective lags, was performed in GSEQ5 software to search for verbal behavior patterns before and after the training program. At both time points, we detected a pattern formed by requests for information combined with the incorporation of students' contributions into the teachers' discourse and re-elaborations of answers. In the post-training phase, we detected new and stronger patterns in certain sessions, indicating that programs combining theoretical and practical knowledge can effectively increase teachers' repertoire of discursive strategies and ultimately promote active engagement in learning. This has important implications for the evaluation and development of teacher effectiveness in practice and formal education programs.

Design and analysis of optical waveguide elements in planar geometry

NASA Astrophysics Data System (ADS)

Mirkov, Mirko Georgiev

1998-10-01

This dissertation presents the theoretical analysis and practical design considerations for planar optical waveguide devices. The analysis takes into account both transverse dimensions of the waveguides and is based on the supermode theory combined with the resonance method for determination of the propagation constants and field profiles of the supermodes. An improved accuracy has been achieved by including the corrections due to the fields in the corner regions of the waveguides using perturbation theory. The following two classes of devices have been analyzed in detail. Curved rectangular waveguides are a common element in an integrated optics circuit. The theoretical analysis in this work shows that some commonly used approximations for determination of the propagation constants of the quasi-modes of the bent waveguides are not necessary. Specifically the imaginary part of the mode propagation constant, which determines the power loss, is calculated exactly using the resonance method, combined with a two- dimensional optimization routine for determination of the real and the imaginary parts of the propagation constants. Subsequently, the results are corrected for the effects of the fields in the corner regions. The latter corrections have not been previously computed and are shown to be significant. Power splitters are another common element of an integrated optical circuit. A new 'bend-free' splitter is suggested and analyzed. The new splitter design consists of only straight parallel channels, which considerably simplify both the analysis and the fabrication of the device. It is shown that a single design parameter determines the power splitting ratio, which can take any given value. The intrinsic power loss in the proposed splitter is minimal, which makes it an attractive alternative to the conventional Y-splitters. The accurate methods of analysis of planar optical waveguides developed in the present work can easily be applied to other integrated optic devices consisting of rectangular waveguides.

A dedicated cone-beam CT system for musculoskeletal extremities imaging: design, optimization, and initial performance characterization.

PubMed

Zbijewski, W; De Jean, P; Prakash, P; Ding, Y; Stayman, J W; Packard, N; Senn, R; Yang, D; Yorkston, J; Machado, A; Carrino, J A; Siewerdsen, J H

2011-08-01

This paper reports on the design and initial imaging performance of a dedicated cone-beam CT (CBCT) system for musculoskeletal (MSK) extremities. The system complements conventional CT and MR and offers a variety of potential clinical and logistical advantages that are likely to be of benefit to diagnosis, treatment planning, and assessment of therapy response in MSK radiology, orthopaedic surgery, and rheumatology. The scanner design incorporated a host of clinical requirements (e.g., ability to scan the weight-bearing knee in a natural stance) and was guided by theoretical and experimental analysis of image quality and dose. Such criteria identified the following basic scanner components and system configuration: a flat-panel detector (FPD, Varian 3030+, 0.194 mm pixels); and a low-power, fixed anode x-ray source with 0.5 mm focal spot (SourceRay XRS-125-7K-P, 0.875 kW) mounted on a retractable C-arm allowing for two scanning orientations with the capability for side entry, viz. a standing configuration for imaging of weight-bearing lower extremities and a sitting configuration for imaging of tensioned upper extremity and unloaded lower extremity. Theoretical modeling employed cascaded systems analysis of modulation transfer function (MTF) and detective quantum efficiency (DQE) computed as a function of system geometry, kVp and filtration, dose, source power, etc. Physical experimentation utilized an imaging bench simulating the scanner geometry for verification of theoretical results and investigation of other factors, such as antiscatter grid selection and 3D image quality in phantom and cadaver, including qualitative comparison to conventional CT. Theoretical modeling and benchtop experimentation confirmed the basic suitability of the FPD and x-ray source mentioned above. Clinical requirements combined with analysis of MTF and DQE yielded the following system geometry: a -55 cm source-to-detector distance; 1.3 magnification; a 20 cm diameter bore (20 x 20 x 20 cm3 field of view); total acquisition arc of -240 degrees. The system MTF declines to 50% at -1.3 mm(-1) and to 10% at -2.7 mm(-1), consistent with sub-millimeter spatial resolution. Analysis of DQE suggested a nominal technique of 90 kVp (+0.3 mm Cu added filtration) to provide high imaging performance from -500 projections at less than -0.5 kW power, implying -6.4 mGy (0.064 mSv) for low-dose protocols and -15 mGy (0.15 mSv) for high-quality protocols. The experimental studies show improved image uniformity and contrast-to-noise ratio (without increase in dose) through incorporation of a custom 10:1 GR antiscatter grid. Cadaver images demonstrate exquisite bone detail, visualization of articular morphology, and soft-tissue visibility comparable to diagnostic CT (10-20 HU contrast resolution). The results indicate that the proposed system will deliver volumetric images of the extremities with soft-tissue contrast resolution comparable to diagnostic CT and improved spatial resolution at potentially reduced dose. Cascaded systems analysis provided a useful basis for system design and optimization without costly repeated experimentation. A combined process of design specification, image quality analysis, clinical feedback, and revision yielded a prototype that is now awaiting clinical pilot studies. Potential advantages of the proposed system include reduced space and cost, imaging of load-bearing extremities, and combined volumetric imaging with real-time fluoroscopy and digital radiography.

A dedicated cone-beam CT system for musculoskeletal extremities imaging: Design, optimization, and initial performance characterization

PubMed Central

Zbijewski, W.; De Jean, P.; Prakash, P.; Ding, Y.; Stayman, J. W.; Packard, N.; Senn, R.; Yang, D.; Yorkston, J.; Machado, A.; Carrino, J. A.; Siewerdsen, J. H.

2011-01-01

Purpose: This paper reports on the design and initial imaging performance of a dedicated cone-beam CT (CBCT) system for musculoskeletal (MSK) extremities. The system complements conventional CT and MR and offers a variety of potential clinical and logistical advantages that are likely to be of benefit to diagnosis, treatment planning, and assessment of therapy response in MSK radiology, orthopaedic surgery, and rheumatology. Methods: The scanner design incorporated a host of clinical requirements (e.g., ability to scan the weight-bearing knee in a natural stance) and was guided by theoretical and experimental analysis of image quality and dose. Such criteria identified the following basic scanner components and system configuration: a flat-panel detector (FPD, Varian 3030+, 0.194 mm pixels); and a low-power, fixed anode x-ray source with 0.5 mm focal spot (SourceRay XRS-125-7K-P, 0.875 kW) mounted on a retractable C-arm allowing for two scanning orientations with the capability for side entry, viz. a standing configuration for imaging of weight-bearing lower extremities and a sitting configuration for imaging of tensioned upper extremity and unloaded lower extremity. Theoretical modeling employed cascaded systems analysis of modulation transfer function (MTF) and detective quantum efficiency (DQE) computed as a function of system geometry, kVp and filtration, dose, source power, etc. Physical experimentation utilized an imaging bench simulating the scanner geometry for verification of theoretical results and investigation of other factors, such as antiscatter grid selection and 3D image quality in phantom and cadaver, including qualitative comparison to conventional CT. Results: Theoretical modeling and benchtop experimentation confirmed the basic suitability of the FPD and x-ray source mentioned above. Clinical requirements combined with analysis of MTF and DQE yielded the following system geometry: a ∼55 cm source-to-detector distance; 1.3 magnification; a 20 cm diameter bore (20 × 20 × 20 cm3 field of view); total acquisition arc of ∼240°. The system MTF declines to 50% at ∼1.3 mm−1 and to 10% at ∼2.7 mm−1, consistent with sub-millimeter spatial resolution. Analysis of DQE suggested a nominal technique of 90 kVp (+0.3 mm Cu added filtration) to provide high imaging performance from ∼500 projections at less than ∼0.5 kW power, implying ∼6.4 mGy (0.064 mSv) for low-dose protocols and ∼15 mGy (0.15 mSv) for high-quality protocols. The experimental studies show improved image uniformity and contrast-to-noise ratio (without increase in dose) through incorporation of a custom 10:1 GR antiscatter grid. Cadaver images demonstrate exquisite bone detail, visualization of articular morphology, and soft-tissue visibility comparable to diagnostic CT (10–20 HU contrast resolution). Conclusions: The results indicate that the proposed system will deliver volumetric images of the extremities with soft-tissue contrast resolution comparable to diagnostic CT and improved spatial resolution at potentially reduced dose. Cascaded systems analysis provided a useful basis for system design and optimization without costly repeated experimentation. A combined process of design specification, image quality analysis, clinical feedback, and revision yielded a prototype that is now awaiting clinical pilot studies. Potential advantages of the proposed system include reduced space and cost, imaging of load-bearing extremities, and combined volumetric imaging with real-time fluoroscopy and digital radiography. PMID:21928644

A dedicated cone-beam CT system for musculoskeletal extremities imaging: Design, optimization, and initial performance characterization

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

Zbijewski, W.; De Jean, P.; Prakash, P.

2011-08-15

Purpose: This paper reports on the design and initial imaging performance of a dedicated cone-beam CT (CBCT) system for musculoskeletal (MSK) extremities. The system complements conventional CT and MR and offers a variety of potential clinical and logistical advantages that are likely to be of benefit to diagnosis, treatment planning, and assessment of therapy response in MSK radiology, orthopaedic surgery, and rheumatology. Methods: The scanner design incorporated a host of clinical requirements (e.g., ability to scan the weight-bearing knee in a natural stance) and was guided by theoretical and experimental analysis of image quality and dose. Such criteria identified themore » following basic scanner components and system configuration: a flat-panel detector (FPD, Varian 3030+, 0.194 mm pixels); and a low-power, fixed anode x-ray source with 0.5 mm focal spot (SourceRay XRS-125-7K-P, 0.875 kW) mounted on a retractable C-arm allowing for two scanning orientations with the capability for side entry, viz. a standing configuration for imaging of weight-bearing lower extremities and a sitting configuration for imaging of tensioned upper extremity and unloaded lower extremity. Theoretical modeling employed cascaded systems analysis of modulation transfer function (MTF) and detective quantum efficiency (DQE) computed as a function of system geometry, kVp and filtration, dose, source power, etc. Physical experimentation utilized an imaging bench simulating the scanner geometry for verification of theoretical results and investigation of other factors, such as antiscatter grid selection and 3D image quality in phantom and cadaver, including qualitative comparison to conventional CT. Results: Theoretical modeling and benchtop experimentation confirmed the basic suitability of the FPD and x-ray source mentioned above. Clinical requirements combined with analysis of MTF and DQE yielded the following system geometry: a {approx}55 cm source-to-detector distance; 1.3 magnification; a 20 cm diameter bore (20 x 20 x 20 cm{sup 3} field of view); total acquisition arc of {approx}240 deg. The system MTF declines to 50% at {approx}1.3 mm{sup -1} and to 10% at {approx}2.7 mm{sup -1}, consistent with sub-millimeter spatial resolution. Analysis of DQE suggested a nominal technique of 90 kVp (+0.3 mm Cu added filtration) to provide high imaging performance from {approx}500 projections at less than {approx}0.5 kW power, implying {approx}6.4 mGy (0.064 mSv) for low-dose protocols and {approx}15 mGy (0.15 mSv) for high-quality protocols. The experimental studies show improved image uniformity and contrast-to-noise ratio (without increase in dose) through incorporation of a custom 10:1 GR antiscatter grid. Cadaver images demonstrate exquisite bone detail, visualization of articular morphology, and soft-tissue visibility comparable to diagnostic CT (10-20 HU contrast resolution). Conclusions: The results indicate that the proposed system will deliver volumetric images of the extremities with soft-tissue contrast resolution comparable to diagnostic CT and improved spatial resolution at potentially reduced dose. Cascaded systems analysis provided a useful basis for system design and optimization without costly repeated experimentation. A combined process of design specification, image quality analysis, clinical feedback, and revision yielded a prototype that is now awaiting clinical pilot studies. Potential advantages of the proposed system include reduced space and cost, imaging of load-bearing extremities, and combined volumetric imaging with real-time fluoroscopy and digital radiography.« less

Use of vibrational spectroscopy to study 4-benzyl-3-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione: A combined theoretical and experimental approach

NASA Astrophysics Data System (ADS)

Sert, Yusuf; El-Emam, Ali A.; Al-Abdullah, Ebtehal S.; Al-Tamimi, Abdul-Malek S.; Çırak, Çağrı; Ucun, Fatih

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized potential anti-inflammatory agent namely, 4-benzyl-3-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione have been investigated. The experimental FT-IR (4000-400 cm-1) and Laser-Raman spectra (4000-100 cm-1) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and the optimized geometric parameters (bond lengths, bond angles and dihedral angles) have been calculated using density functional theory methods (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: the highly parameterized, empirical exchange correlation function) with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software program. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations.

Use of vibrational spectroscopy to study 4-benzyl-3-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione: A combined theoretical and experimental approach.

PubMed

Sert, Yusuf; El-Emam, Ali A; Al-Abdullah, Ebtehal S; Al-Tamimi, Abdul-Malek S; Cırak, Cağrı; Ucun, Fatih

2014-05-21

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized potential anti-inflammatory agent namely, 4-benzyl-3-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione have been investigated. The experimental FT-IR (4000-400cm(-1)) and Laser-Raman spectra (4000-100cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and the optimized geometric parameters (bond lengths, bond angles and dihedral angles) have been calculated using density functional theory methods (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: the highly parameterized, empirical exchange correlation function) with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software program. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

An Idealized Cognitive Model Analysis of Metaphors in American Economic News Report

NASA Astrophysics Data System (ADS)

Qin, Yang

2018-03-01

On the basis of the theoretical framework of Lakoff’s Conceptual Metaphor, the paper researches into the cognitive model of conceptual metaphors in American Economic News Reports. Moreover, the paper tries to analyze economic discourse by the application of Idealized Cognitive Model of its metaphorical thinking combined with cultural model and reflect the ideology of the media. It aims to help English learners ponder the implied meaning the economic news reports conveyed and take a new look at metaphors between the lines.

Particle damping applied research on mining dump truck vibration control

NASA Astrophysics Data System (ADS)

Song, Liming; Xiao, Wangqiang; Guo, Haiquan; Yang, Zhe; Li, Zeguang

2018-05-01

Vehicle vibration characteristics has become an important evaluation indexes of mining dump truck. In this paper, based on particle damping technology, mining dump truck vibration control was studied by combining the theoretical simulation with actual testing, particle damping technology was successfully used in mining dump truck cab vibration control. Through testing results analysis, with a particle damper, cab vibration was reduced obviously, the methods and basis were provided for vehicle vibration control research and particle damping technology application.

An investigation of strain cycling behavior of 7075-T6 aluminum under combined state of strain: The effects of out-of-phase, biaxial strain cycling on low cycle fatigue

NASA Technical Reports Server (NTRS)

Zamrik, S. Y.

1972-01-01

The effect of out-of-phase strain cycling on the low cycle fatigue of biaxially loaded specimens is discussed. A method to apply phase angles between two strains imposed in two different directions was developed. The data and the proposed theoretical analysis are part of a research program on biaxial strain cycling effect on fatigue life of structural materials.

Development of the triplet singularity for the analysis of wings and bodies in supersonic flow

NASA Technical Reports Server (NTRS)

Woodward, F. A.

1981-01-01

A supersonic triplet singularity was developed which eliminates internal waves generated by panels having supersonic edges. The triplet is a linear combination of source and vortex distributions which gives directional properties to the perturbation flow field surrounding the panel. The theoretical development of the triplet singularity is described together with its application to the calculation of surface pressures on wings and bodies. Examples are presented comparing the results of the new method with other supersonic methods and with experimental data.

Theoretical-Numerical Analysis of Boundary-Layer Stability with Combined Injection and Acoustic Absorptive Coating

DTIC Science & Technology

2014-01-01

stabilization of the boundary-layer flow. The foregoing model assumes that: • The number of pores per the instability wavelength ( porn ) is large...calculated ( ) porn x using the wavelength distribution ( )xλ∗ for the most unstable (vs. frequency) waves. Figure 45 shows that 100porn > downstream...instability wavelength ( ) porn x . Distribution A: Approved for public release; distribution is unlimited. 37 0.2 0.4 0.6 0.8 1.0 0 2 4 6 8 10 R e

Pattern detection in forensic case data using graph theory: application to heroin cutting agents.

PubMed

Terrettaz-Zufferey, Anne-Laure; Ratle, Frédéric; Ribaux, Olivier; Esseiva, Pierre; Kanevski, Mikhail

2007-04-11

Pattern recognition techniques can be very useful in forensic sciences to point out to relevant sets of events and potentially encourage an intelligence-led style of policing. In this study, these techniques have been applied to categorical data corresponding to cutting agents found in heroin seizures. An application of graph theoretic methods has been performed, in order to highlight the possible relationships between the location of seizures and co-occurrences of particular heroin cutting agents. An analysis of the co-occurrences to establish several main combinations has been done. Results illustrate the practical potential of mathematical models in forensic data analysis.

Conversion of ultrashort laser pulses to wavelengths above 3 mm in tapered germanate fibres

NASA Astrophysics Data System (ADS)

Anashkina, E. A.; Andrianov, A. V.; Kim, A. V.

2015-05-01

Tapered germanate fibres are proposed for effective adiabatic conversion of Raman soliton pulses to the mid-IR region. A theoretical analysis demonstrates that, in fibres with anomalous group velocity dispersion decreasing along their length, wavelengths of up to 3.5 μm can be reached, which are unattainable in fibres with a constant core diameter at the same parameters of a 2-μm input signal. The analysis relies on a one-way wave equation that takes into account the combined effect of dispersion, Kerr and Raman nonlinearities, nonlinear dispersion and optical losses and the frequency dependence of the effective fundamental transverse mode size.

Wavelength selection for portable noninvasive blood component measurement system based on spectral difference coefficient and dynamic spectrum

NASA Astrophysics Data System (ADS)

Feng, Ximeng; Li, Gang; Yu, Haixia; Wang, Shaohui; Yi, Xiaoqing; Lin, Ling

2018-03-01

Noninvasive blood component analysis by spectroscopy has been a hotspot in biomedical engineering in recent years. Dynamic spectrum provides an excellent idea for noninvasive blood component measurement, but studies have been limited to the application of broadband light sources and high-resolution spectroscopy instruments. In order to remove redundant information, a more effective wavelength selection method has been presented in this paper. In contrast to many common wavelength selection methods, this method is based on sensing mechanism which has a clear mechanism and can effectively avoid the noise from acquisition system. The spectral difference coefficient was theoretically proved to have a guiding significance for wavelength selection. After theoretical analysis, the multi-band spectral difference coefficient-wavelength selection method combining with the dynamic spectrum was proposed. An experimental analysis based on clinical trial data from 200 volunteers has been conducted to illustrate the effectiveness of this method. The extreme learning machine was used to develop the calibration models between the dynamic spectrum data and hemoglobin concentration. The experiment result shows that the prediction precision of hemoglobin concentration using multi-band spectral difference coefficient-wavelength selection method is higher compared with other methods.

Crystal structure prediction supported by incomplete experimental data

NASA Astrophysics Data System (ADS)

Tsujimoto, Naoto; Adachi, Daiki; Akashi, Ryosuke; Todo, Synge; Tsuneyuki, Shinji

2018-05-01

We propose an efficient theoretical scheme for structure prediction on the basis of the idea of combining methods, which optimize theoretical calculation and experimental data simultaneously. In this scheme, we formulate a cost function based on a weighted sum of interatomic potential energies and a penalty function which is defined with partial experimental data totally insufficient for conventional structure analysis. In particular, we define the cost function using "crystallinity" formulated with only peak positions within the small range of the x-ray-diffraction pattern. We apply this method to well-known polymorphs of SiO2 and C with up to 108 atoms in the simulation cell and show that it reproduces the correct structures efficiently with very limited information of diffraction peaks. This scheme opens a new avenue for determining and predicting structures that are difficult to determine by conventional methods.

Conformational isomerism of pyridoxal. Infrared matrix isolation and theoretical studies.

PubMed

Kwiatek, Anna; Mielke, Zofia

2015-01-25

A combined matrix isolation FTIR and theoretical DFT/B3LYP/6-311++G(2p,2d) study of pyridoxal was performed. The calculations resulted in five stable PLHB conformers stabilized by intramolecular O-H⋯O bonding between phenolic OH and carbonyl C=O groups and another thirteen conformers in which OH or/and aldehyde groups are rotated by 180° around CO or/and CC bonds leading, respectively, to formation of PLO, PLA and PLOA conformers. The analysis of the spectra of the as-deposited matrix indicated that two most stable PLHB1 and PLHB2 conformers with intramolecular hydrogen bond are present in the matrix. The exposure of the PL/Ar matrix to mercury lamp radiation (λ>345 nm) induced conformational change of PLHB isomers to PLOA ones. Copyright © 2014 Elsevier B.V. All rights reserved.

The group discussion effect: integrative processes and suggestions for implementation.

PubMed

Meleady, Rose; Hopthrow, Tim; Crisp, Richard J

2013-02-01

One of the most consistent findings in experimental social dilemmas research is the positive effect group discussion has on cooperative behavior. At a time when cooperation and consensus is critical to tackle global problems, ranging from debt to deforestation, understanding the dynamics of group discussion is a pressing need. Unfortunately, research investigating the underlying processes and implementation of the effect has been inconclusive. The authors present a critical review of existing explanations and integrate these perspectives into a single process model of group discussion, providing a more complete theoretical picture of how interrelated factors combine to facilitate discussion-induced cooperation. On the basis of this theoretical analysis, they consider complimentary approaches to the indirect and feasible implementation of group discussion. They argue that such strategies may overcome the barriers to direct discussion observed across a range of groups and organizations.

Design of c-band telecontrol transmitter local oscillator for UAV data link

NASA Astrophysics Data System (ADS)

Cao, Hui; Qu, Yu; Song, Zuxun

2018-01-01

A C-band local oscillator of an Unmanned Aerial Vehicle (UAV) data link radio frequency (RF) transmitter unit with high-stability, high-precision and lightweight was designed in this paper. Based on the highly integrated broadband phase-locked loop (PLL) chip HMC834LP6GE, the system performed fractional-N control by internal modules programming to achieve low phase noise and small frequency resolution. The simulation and testing methods were combined to optimize and select the loop filter parameters to ensure the high precision and stability of the frequency synthesis output. The theoretical analysis and engineering prototype measurement results showed that the local oscillator had stable output frequency, accurate frequency step, high spurious suppression and low phase noise, and met the design requirements. The proposed design idea and research method have theoretical guiding significance for engineering practice.

Additive erosion reduction influences in the turbulent boundary layer

NASA Astrophysics Data System (ADS)

Buckingham, A. C.

1981-05-01

Results of a sequence of flow, heat and mass transfer calculations are presented which theoretically characterize the erosive environment at the wall surface of refractory metal coated and uncoated gun barrels. The theoretical results include analysis of the wall surface temperature, heat flux, and shear stress time histories on thin (10 mil.) Cr, Mo, Nb, and Ta plated steel barrel walls as uncoated steel walls. The calculations combine effects of a number of separate processes which were previously (and purposely) studied individually. These include solid particle additive concentrations, gas wall thermochemical influences, and transient turbulent wall boundary layer flow with multicomponent molecular diffusion and reactions from interaction of propellant combustion and the eroding surface. The boundary layer model includes particulate additive concentrations as well as propellant combustion products, considered for the present to be in the local thermochemical equilibrium.

The role of language in learning physics

NASA Astrophysics Data System (ADS)

Brookes, David T.

Many studies in PER suggest that language poses a serious difficulty for students learning physics. These difficulties are mostly attributed to misunderstanding of specialized terminology. This terminology often assigns new meanings to everyday terms used to describe physical models and phenomena. In this dissertation I present a novel approach to analyzing of the role of language in learning physics. This approach is based on the analysis of the historical development of physics ideas, the language of modern physicists, and students' difficulties in the areas of quantum mechanics, classical mechanics, and thermodynamics. These data are analyzed using linguistic tools borrowed from cognitive linguistics and systemic functional grammar. Specifically, I combine the idea of conceptual metaphor and grammar to build a theoretical framework that accounts for: (1) the role and function that language serves for physicists when they speak and reason about physical ideas and phenomena, (2) specific features of students' reasoning and difficulties that may be related to or derived from language that students read or hear. The theoretical framework is developed using the methodology of a grounded theoretical approach. The theoretical framework allows us to make predictions about the relationship between student discourse and their conceptual and problem solving difficulties. Tests of the theoretical framework are presented in the context of "heat" in thermodynamics and "force" in dynamics. In each case the language that students use to reason about the concepts of "heat" and "force" is analyzed using the theoretical framework. The results of this analysis show that language is very important in students' learning. In particular, students are (1) using features of physicists' conceptual metaphors to reason about physical phenomena, often overextending and misapplying these features, (2) drawing cues from the grammar of physicists' speech and writing to categorize physics concepts; this categorization of physics concepts plays a key role in students' ability to solve physics problems. In summary, I present a theoretical framework that provides a possible explanation of the role that language plays in learning physics. The framework also attempts to account for how and why physicists' language influences students in the way that it does.

Collaborative Study of Analysis of High Resolution Infrared Atmospheric Spectra Between NASA Langley Research Center and the University of Denver

NASA Technical Reports Server (NTRS)

Goldman, Aaron

1999-01-01

The Langley-D.U. collaboration on the analysis of high resolution infrared atmospheric spectra covered a number of important studies of trace gases identification and quantification from field spectra, and spectral line parameters analysis. The collaborative work included: Quantification and monitoring of trace gases from ground-based spectra available from various locations and seasons and from balloon flights. Studies toward identification and quantification of isotopic species, mostly oxygen and Sulfur isotopes. Search for new species on the available spectra. Update of spectroscopic line parameters, by combining laboratory and atmospheric spectra with theoretical spectroscopy methods. Study of trends of atmosphere trace constituents. Algorithms developments, retrievals intercomparisons and automatization of the analysis of NDSC spectra, for both column amounts and vertical profiles.

Calculation of evapotranspiration: Recursive and explicit methods

USDA-ARS?s Scientific Manuscript database

Crop yield is proportional to crop evapotranspiration (ETc) and it is important to calculate ETc correctly. Methods to calculate ETc have combined empirical and theoretical approaches. The combination method was used to calculate potential ETp. It is a combination method because it combined the ener...

Impact of Temperature and Non-Gaussian Statistics on Electron Transfer in Donor-Bridge-Acceptor Molecules.

PubMed

Waskasi, Morteza M; Newton, Marshall D; Matyushov, Dmitry V

2017-03-30

A combination of experimental data and theoretical analysis provides evidence of a bell-shaped kinetics of electron transfer in the Arrhenius coordinates ln k vs 1/T. This kinetic law is a temperature analogue of the familiar Marcus bell-shaped dependence based on ln k vs the reaction free energy. These results were obtained for reactions of intramolecular charge shift between the donor and acceptor separated by a rigid spacer studied experimentally by Miller and co-workers. The non-Arrhenius kinetic law is a direct consequence of the solvent reorganization energy and reaction driving force changing approximately as hyperbolic functions with temperature. The reorganization energy decreases and the driving force increases when temperature is increased. The point of equality between them marks the maximum of the activationless reaction rate. Reaching the consistency between the kinetic and thermodynamic experimental data requires the non-Gaussian statistics of the donor-acceptor energy gap described by the Q-model of electron transfer. The theoretical formalism combines the vibrational envelope of quantum vibronic transitions with the Q-model describing the classical component of the Franck-Condon factor and a microscopic solvation model of the solvent reorganization energy and the reaction free energy.

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

Waskasi, Morteza M.; Newton, Marshall D.; Matyushov, Dmitry V.

A combination of experimental data and theoretical analysis provides evidence of a bell-shaped kinetics of electron transfer in the Arrhenius coordinates ln k vs 1/T . This kinetic law is a temperature analog of the familiar Marcus bell-shaped dependence based on ln k vs the reaction free energy. These results were obtained for reactions of intramolecular charge shift between the donor and acceptor separated by a rigid spacer studied experimentally by Miller and co-workers. The non-Arrhenius kinetic law is a direct consequence of the solvent reorganization energy and reaction driving force changing approximately as hyperbolic functions with temperature. The reorganizationmore » energy decreases and the driving force increases when temperature is increased. The point of equality between them marks the maximum of the activationless reaction rate. Reaching the consistency between the kinetic and thermodynamic experimental data requires the non-Gaussian statistics of the donor-acceptor energy gap described by the Q-model of electron transfer. Furthermore, the theoretical formalism combines the vibrational envelope of quantum vibronic transitions with the Q-model describing the classical component of the Franck-Condon factor and a microscopic solvation model of the solvent reorganization energy and the reaction free energy.« less

Modeling and analysis of collective cell migration in an in vivo three-dimensional environment

PubMed Central

Dai, Wei; Prasad, Mohit; Luo, Junjie; Gov, Nir S.; Montell, Denise J.

2016-01-01

A long-standing question in collective cell migration has been what might be the relative advantage of forming a cluster over migrating individually. Does an increase in the size of a collectively migrating group of cells enable them to sample the chemical gradient over a greater distance because the difference between front and rear of a cluster would be greater than for single cells? We combined theoretical modeling with experiments to study collective migration of the border cells in-between nurse cells in the Drosophila egg chamber. We discovered that cluster size is positively correlated with migration speed, up to a particular point above which speed plummets. This may be due to the effect of viscous drag from surrounding nurse cells together with confinement of all of the cells within a stiff extracellular matrix. The model predicts no relationship between cluster size and velocity for cells moving on a flat surface, in contrast to movement within a 3D environment. Our analyses also suggest that the overall chemoattractant profile in the egg chamber is likely to be exponential, with the highest concentration in the oocyte. These findings provide insights into collective chemotaxis by combining theoretical modeling with experimentation. PMID:27035964

Mixed-ligand cobalt(II) complexes of bioinorganic and medicinal relevance, involving dehydroacetic acid and β-diketones: Their synthesis, hyphenated experimental-DFT, thermal and bactericidal facets

NASA Astrophysics Data System (ADS)

Maurya, R. C.; Malik, B. A.; Mir, J. M.; Vishwakarma, P. K.; Rajak, D. K.; Jain, N.

2015-11-01

The present report pertains to synthesis and combined experimental-DFT studies of a series of four novel mixed-ligand complexes of cobalt(II) of the general composition [Co(dha)(L)(H2O)2], where dhaH = dehydroacetic acid, LH = β-ketoenolates viz., o-acetoacetotoluidide (o-aatdH), o-acetoacetanisidide (o-aansH), acetylacetone (acacH) or 1-benzoylacetone (1-bac). The resulting complexes were formulated based on elemental analysis, molar conductance, magnetic measurements, mass spectrometric, IR, electronic, electron spin resonance and cyclic voltammetric studies. The TGA based thermal behavior of one representative complex was evaluated. Molecular geometry optimizations and vibrational frequency calculations have been performed with Gaussian 09 software package by using density functional theory (DFT) methods with B3LYP/LANL2MB combination for dhaH and one of its complexes, [Co(dha)(1-bac)(H2O)2]. Theoretical data has been found in an excellent agreement with the experimental results. Based on experimental and theoretical data, suitable trans-octahedral structure has been proposed for the present class of complexes. Moreover, the complexes also showed a satisfactory antibacterial activity.

Structure and Electronic Spectra of Purine-Methyl Viologen Charge Transfer Complexes

PubMed Central

Jalilov, Almaz S.; Patwardhan, Sameer; Singh, Arunoday; Simeon, Tomekia; Sarjeant, Amy A.; Schatz, George C.; Lewis, Frederick D.

2014-01-01

The structure and properties of the electron donor-acceptor complexes formed between methyl viologen (MV) and purine nucleosides and nucleotides in water and the solid state have been investigated using a combination of experimental and theoretical methods. Solution studies were performed using UV-vis and 1H NMR spectroscopy. Theoretical calculations were performed within the framework of density functional theory (DFT). Energy decomposition analysis indicates that dispersion and induction (charge-transfer) interactions dominate the total binding energy, whereas electrostatic interactions are largely repulsive. The appearance of charge transfer bands in the absorption spectra of the complexes are well described by time-dependent (TD) DFT and are further explained in terms of the redox properties of purine monomers and solvation effects. Crystal structures are reported for complexes of methyl viologen with the purines 2′-deoxyguanosine 3′-monophosphate GMP (DAD′DAD′ type) and 7-deazaguanosine zG (DAD′ADAD′ type). Comparison of the structures determined in the solid state and by theoretical methods in solution provides valuable insights into the nature of charge-transfer interactions involving purine bases as electron donors. PMID:24294996

Physical-chemical processes of diamond grinding

NASA Astrophysics Data System (ADS)

Lobanov, D. V.; Arhipov, P. V.; Yanyushkin, A. S.; Skeeba, V. Yu

2017-10-01

The article focuses on the relevance of the research into the problem of diamond abrasive metal-bonded tool performance loss with a view to enhancing the effectiveness of high-strength materials finishing processing. The article presents the results of theoretical and empirical studies of loading layer formation on the surface of diamond wheels during processing high-strength materials. The theoretical part deals with the physical and chemical processes at the contact area of the diamond wheel and work surface with the viewpoint of the electrochemical potentials equilibrium state. We defined dependencies for calculating the loading layer dimensions. The practical part of work centers on various electron-microscopic, spectral and X-ray diffraction studies of the metal-bonded wheel samples during diamond grinding. The analysis of the research results revealed the composition and structure of the loading layer. The validity of the theoretical data is confirmed by sufficient convergence of the calculated values with the results of empirical research. In order to reduce the intensity of loading and improve the cutting properties of metal-bonded diamond abrasive tools, it is recommended to use combined methods for more efficient processing of high-strength materials.

Rational design of a molecularly imprinted polymer for dinotefuran: theoretical and experimental studies aimed at the development of an efficient adsorbent for microextraction by packed sorbent.

PubMed

Silva, Camilla Fonseca; Borges, Keyller Bastos; do Nascimento, Clebio Soares

2017-12-18

In this work, we studied theoretically the formation process of a molecularly imprinted polymer (MIP) for dinotefuran (DNF), testing distinct functional monomers (FM) in various solvents through density functional theory calculations. The results revealed that the best conditions for MIP synthesis were established with methacrylic acid (MAA) as FM in a 1 : 4 stoichiometry and with chloroform as the solvent. This protocol showed the most favourable stabilization energies for the pre-polymerization complexes. Furthermore, the formation of the FM/template complex is enthalpy driven and the occurrence of hydrogen bonds between the DNF and MAA plays a major role in the complex stability. To confirm the theoretical results, MIP was experimentally synthesized considering the best conditions found at the molecular level and characterized by scanning electron microscopy and thermogravimetric analysis. After that, the synthesized material was efficiently employed in microextraction by packed sorbent combined with high-performance liquid chromatography in a preliminary study of the recovery of DNF from water and artificial saliva samples.

Alternative types of molecule-decorated atomic chains in Au–CO–Au single-molecule junctions

PubMed Central

Balogh, Zoltán; Makk, Péter

2015-01-01

Summary We investigate the formation and evolution of Au–CO single-molecule break junctions. The conductance histogram exhibits two distinct molecular configurations, which are further investigated by a combined statistical analysis. According to conditional histogram and correlation analysis these molecular configurations show strong anticorrelations with each other and with pure Au monoatomic junctions and atomic chains. We identify molecular precursor configurations with somewhat higher conductance, which are formed prior to single-molecule junctions. According to detailed length analysis two distinct types of molecule-affected chain-formation processes are observed, and we compare these results to former theoretical calculations considering bridge- and atop-type molecular configurations where the latter has reduced conductance due to destructive Fano interference. PMID:26199840

Alternative types of molecule-decorated atomic chains in Au-CO-Au single-molecule junctions.

PubMed

Balogh, Zoltán; Makk, Péter; Halbritter, András

2015-01-01

We investigate the formation and evolution of Au-CO single-molecule break junctions. The conductance histogram exhibits two distinct molecular configurations, which are further investigated by a combined statistical analysis. According to conditional histogram and correlation analysis these molecular configurations show strong anticorrelations with each other and with pure Au monoatomic junctions and atomic chains. We identify molecular precursor configurations with somewhat higher conductance, which are formed prior to single-molecule junctions. According to detailed length analysis two distinct types of molecule-affected chain-formation processes are observed, and we compare these results to former theoretical calculations considering bridge- and atop-type molecular configurations where the latter has reduced conductance due to destructive Fano interference.

Combined experimental and ab initio study of the electronic structure of narrow-diameter single-wall carbon nanotubes with predominant (6,4),(6,5) chirality

NASA Astrophysics Data System (ADS)

de Blauwe, K.; Mowbray, D. J.; Miyata, Y.; Ayala, P.; Shiozawa, H.; Rubio, A.; Hoffmann, P.; Kataura, H.; Pichler, T.

2010-09-01

Narrow diameter tubes and especially (6,5) tubes with a diameter of 0.75 nm are currently one of the most studied carbon nanotubes because their unique optical and especially luminescence response makes them exceptionally suited for biomedical applications. Here we report on a detailed analysis of the electronic structure of nanotubes with (6,5) and (6,4) chiralities using a combined experimental and theoretical approach. From high-energy spectroscopy involving x-ray absorption and photoemission spectroscopy the detailed valence- and conduction-band response of these narrow diameter tubes is studied. The observed electronic structure is in sound agreement with state of the art ab initio calculations using density-functional theory.

A mathematical model for CTL effect on a latently infected cell inclusive HIV dynamics and treatment

NASA Astrophysics Data System (ADS)

Tarfulea, N. E.

2017-10-01

This paper investigates theoretically and numerically the effect of immune effectors, such as the cytotoxic lymphocyte (CTL), in modeling HIV pathogenesis (via a newly developed mathematical model); our results suggest the significant impact of the immune response on the control of the virus during primary infection. Qualitative aspects (including positivity, boundedness, stability, uncertainty, and sensitivity analysis) are addressed. Additionally, by introducing drug therapy, we analyze numerically the model to assess the effect of treatment consisting of a combination of several antiretroviral drugs. Our results show that the inclusion of the CTL compartment produces a higher rebound for an individual's healthy helper T-cell compartment than drug therapy alone. Furthermore, we quantitatively characterize successful drugs or drug combination scenarios.

Compact high-power microwave divider and combiner.

PubMed

Guo, L T; Chang, C; Huang, W H; Liu, Y S; Cao, Y B; Liu, C L; Sun, J

2016-02-01

A novel, compact, TM01-TE10 mode power divider and a novel, compact, four-way TE10-TM01 mode power combiner were theoretically designed and experimentally tested as a proof of principle. The theoretical and experimental S parameters are consistent with each other. High-power experiments show that their power capacities are no less than 1.5 GW and 3 GW, respectively. The devices have the merits of high power capacities and low insertion losses.

Water is a poor solvent for densely grafted poly(ethylene oxide) chains: a conclusion drawn from a self-consistent field theory-based analysis of neutron reflectivity and surface pressure-area isotherm data.

PubMed

Lee, Hoyoung; Kim, Dae Hwan; Witte, Kevin N; Ohn, Kimberly; Choi, Je; Akgun, Bulent; Satija, Sushil; Won, You-Yeon

2012-06-21

By use of a combined experimental and theoretical approach, a model poly(ethylene oxide) (PEO) brush system, prepared by spreading a poly(ethylene oxide)-poly(n-butyl acrylate) (PEO-PnBA) amphiphilic diblock copolymer onto an air-water interface, was investigated. The polymer segment density profiles of the PEO brush in the direction normal to the air-water interface under various grafting density conditions were determined by using the neutron reflectivity (NR) measurement technique. To achieve a theoretically sound analysis of the reflectivity data, we used a data analysis method that utilizes the self-consistent field (SCF) theoretical modeling as a tool for predicting expected reflectivity results for comparison with the experimental data. Using this data analysis technique, we discovered that the effective Flory-Huggins interaction parameter of the PEO brush chains is significantly greater than that corresponding to the θ condition in Flory-Huggins solutions (i.e., χ(PEO-water)(brush chains)/χ(PEO-water)(θ condition) ≈ 1.2), suggesting that contrary to what is more commonly observed for PEO in normal situations (χ(PEO-water)(free chains)/χ(PEO-water)(θ condition) ≈ 0.92), the PEO chains are actually not "hydrophilic" when they exist as polymer brush chains, because of the many body interactions that are forced to be effective in the brush situation. This result is further supported by the fact that the surface pressures of the PEO brush calculated on the basis of the measured χ(PEO-water) value are in close agreement with the experimental surface pressure-area isotherm data. The SCF theoretical analysis of the surface pressure behavior of the PEO brush also suggests that even though the grafted PEO chains experience a poor solvent environment, the PEO brush layer exhibits positive surface pressures, because the hydrophobicity of the PEO brush chains (which favors compression) is insufficient to overcome the opposing effect of the chain conformational entropy (which resists compression).

Analysis of Implicit Uncertain Systems. Part 1: Theoretical Framework

DTIC Science & Technology

1994-12-07

Analysis of Implicit Uncertain Systems Part I: Theoretical Framework Fernando Paganini * John Doyle 1 December 7, 1994 Abst rac t This paper...Analysis of Implicit Uncertain Systems Part I: Theoretical Framework 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S...model and a number of constraints relevant to the analysis problem under consideration. In Part I of this paper we propose a theoretical framework which

Gravity-Driven Flow of non-Newtonian Fluids in Heterogeneous Porous Media: a Theoretical and Experimental Analysis

NASA Astrophysics Data System (ADS)

Di Federico, V.; Longo, S.; Ciriello, V.; Chiapponi, L.

2015-12-01

A theoretical and experimental analysis of non-Newtonian gravity-driven flow in porous media with spatially variable properties is presented. The motivation for our study is the rheological complexity exhibited by several environmental contaminants (wastewater sludge, oil pollutants, waste produced by the minerals and coal industries) and remediation agents (suspensions employed to enhance the efficiency of in-situ remediation). Natural porous media are inherently heterogeneous, and this heterogeneity influences the extent and shape of the porous domain invaded by the contaminant or remediation agent. To grasp the combined effect of rheology and spatial heterogeneity, we consider: a) the release of a thin current of non-Newtonian power-law fluid into a 2-D, semi-infinite and saturated porous medium above a horizontal bed; b) perfectly stratified media, with permeability and porosity varying along the direction transverse (vertical) or parallel (horizontal) to the flow direction. This continuous variation of spatial properties is described by two additional parameters. In order to represent several possible spreading scenarios, we consider: i) instantaneous injection with constant mass; ii) continuous injection with time-variable mass; iii) instantaneous release of a mound of fluid, which can drain freely out of the formation at the origin (dipole flow). Under these assumptions, scalings for current length and thickness are derived in self similar form. An analysis of the conditions on model parameters required to avoid an unphysical or asymptotically invalid result is presented. Theoretical results are validated against multiple sets of experiments, conducted for different combinations of spreading scenarios and types of stratification. Two basic setups are employed for the experiments: I) direct flow simulation in an artificial porous medium constructed superimposing layers of glass beads of different diameter; II) a Hele-Shaw (HS) analogue made of two parallel plates set at an angle. The HS analogy is extended to power-law fluid flow in porous media with variable properties parallel or transverse to the flow direction. Comparison with experimental results show that the proposed models capture the propagation of the current front and the current profile at intermediate and late time.

Parameterization of aquatic ecosystem functioning and its natural variation: Hierarchical Bayesian modelling of plankton food web dynamics

NASA Astrophysics Data System (ADS)

Norros, Veera; Laine, Marko; Lignell, Risto; Thingstad, Frede

2017-10-01

Methods for extracting empirically and theoretically sound parameter values are urgently needed in aquatic ecosystem modelling to describe key flows and their variation in the system. Here, we compare three Bayesian formulations for mechanistic model parameterization that differ in their assumptions about the variation in parameter values between various datasets: 1) global analysis - no variation, 2) separate analysis - independent variation and 3) hierarchical analysis - variation arising from a shared distribution defined by hyperparameters. We tested these methods, using computer-generated and empirical data, coupled with simplified and reasonably realistic plankton food web models, respectively. While all methods were adequate, the simulated example demonstrated that a well-designed hierarchical analysis can result in the most accurate and precise parameter estimates and predictions, due to its ability to combine information across datasets. However, our results also highlighted sensitivity to hyperparameter prior distributions as an important caveat of hierarchical analysis. In the more complex empirical example, hierarchical analysis was able to combine precise identification of parameter values with reasonably good predictive performance, although the ranking of the methods was less straightforward. We conclude that hierarchical Bayesian analysis is a promising tool for identifying key ecosystem-functioning parameters and their variation from empirical datasets.

A Study on the Security Levels of Spread-Spectrum Embedding Schemes in the WOA Framework.

PubMed

Wang, Yuan-Gen; Zhu, Guopu; Kwong, Sam; Shi, Yun-Qing

2017-08-23

Security analysis is a very important issue for digital watermarking. Several years ago, according to Kerckhoffs' principle, the famous four security levels, namely insecurity, key security, subspace security, and stego-security, were defined for spread-spectrum (SS) embedding schemes in the framework of watermarked-only attack. However, up to now there has been little application of the definition of these security levels to the theoretical analysis of the security of SS embedding schemes, due to the difficulty of the theoretical analysis. In this paper, based on the security definition, we present a theoretical analysis to evaluate the security levels of five typical SS embedding schemes, which are the classical SS, the improved SS (ISS), the circular extension of ISS, the nonrobust and robust natural watermarking, respectively. The theoretical analysis of these typical SS schemes are successfully performed by taking advantage of the convolution of probability distributions to derive the probabilistic models of watermarked signals. Moreover, simulations are conducted to illustrate and validate our theoretical analysis. We believe that the theoretical and practical analysis presented in this paper can bridge the gap between the definition of the four security levels and its application to the theoretical analysis of SS embedding schemes.

Data layer integration for the national map of the united states

USGS Publications Warehouse

Usery, E.L.; Finn, M.P.; Starbuck, M.

2009-01-01

The integration of geographic data layers in multiple raster and vector formats, from many different organizations and at a variety of resolutions and scales, is a significant problem for The National Map of the United States being developed by the U.S. Geological Survey. Our research has examined data integration from a layer-based approach for five of The National Map data layers: digital orthoimages, elevation, land cover, hydrography, and transportation. An empirical approach has included visual assessment by a set of respondents with statistical analysis to establish the meaning of various types of integration. A separate theoretical approach with established hypotheses tested against actual data sets has resulted in an automated procedure for integration of specific layers and is being tested. The empirical analysis has established resolution bounds on meanings of integration with raster datasets and distance bounds for vector data. The theoretical approach has used a combination of theories on cartographic transformation and generalization, such as T??pfer's radical law, and additional research concerning optimum viewing scales for digital images to establish a set of guiding principles for integrating data of different resolutions.

Analysis of high-efficiency widely-tunable N-resonances in Cs vapor

NASA Astrophysics Data System (ADS)

Krasteva, A.; Gateva, S.; Tzvetkov, S.; Ghosh, P. N.; Sargsyan, A.; Cartaleva, S.

2018-03-01

The narrow-band coherent N-type resonance, promising for the development of advanced atomic clocks, can be considered as a type of three-photon resonance, where a two-photon Raman excitation is combined with a resonant optical pumping field. In this communication, we present an experimental study and a theoretical analysis related to three-photon, bi-chromatic excitation of Cs atomic vapor contained in an 8-mm long cell with 20 Torr of neon. If a coupling laser is fixed at a frequency that is lower by several GHz than the position of the absorption profile of the Fg = 4 set of transitions, and a probe laser is tuned over the D2 line (λ = 852 nm), a narrow high-contrast enhanced absorption N-resonance will be observed in the probe light profile, superimposed on the absorption profile of the Fg = 4 set of transitions. We present theoretical modeling aimed to clarify the processes behind the efficiency of the N-resonance preparation for different frequency positions of the coupling laser within the D2 line of Cs.

Clouds and the Earth's Radiant Energy System (CERES) algorithm theoretical basis document. Volume 1; Overviews (subsystem 0)

NASA Technical Reports Server (NTRS)

Wielicki, Bruce A. (Principal Investigator); Barkstrom, Bruce R. (Principal Investigator); Baum, Bryan A.; Cess, Robert D.; Charlock, Thomas P.; Coakley, James A.; Green, Richard N.; Lee, Robert B., III; Minnis, Patrick; Smith, G. Louis

1995-01-01

The theoretical bases for the Release 1 algorithms that will be used to process satellite data for investigation of the Clouds and the Earth's Radiant Energy System (CERES) are described. The architecture for software implementation of the methodologies is outlined. Volume 1 provides both summarized and detailed overviews of the CERES Release 1 data analysis system. CERES will produce global top-of-the-atmosphere shortwave and longwave radiative fluxes at the top of the atmosphere, at the surface, and within the atmosphere by using the combination of a large variety of measurements and models. The CERES processing system includes radiance observations from CERES scanning radiometers, cloud properties derived from coincident satellite imaging radiometers, temperature and humidity fields from meteorological analysis models, and high-temporal-resolution geostationary satellite radiances to account for unobserved times. CERES will provide a continuation of the ERBE record and the lowest error climatology of consistent cloud properties and radiation fields. CERES will also substantially improve our knowledge of the Earth's surface radiation budget.

Experimental and theoretical study of the electronic structure of single-crystal BaBiO3

NASA Astrophysics Data System (ADS)

Balandeh, Shadi; Green, Robert J.; Foyevtsova, Kateryna; Chi, Shun; Foyevtsov, Oleksandr; Li, Fengmiao; Sawatzky, George A.

2017-10-01

High quality single crystals of BaBiO3 were grown by congruent melting technique and characterized with x-ray diffraction, x-ray photoemission, and transport property studies. The perovskite oxide BaBiO3 is a negative charge transfer gap high Tc oxide parent superconducting compound exhibiting self-doping of holes into the oxygen 2 p band. We study the low energy scale valence and conduction bands in detail from both a theoretical perspective as well as through x ray, absorption/emission, and photoelectron spectroscopies. X-ray spectroscopy verifies the results of density functional theory (DFT) regarding the overall band structure featuring strong O 2 p character of the empty antibonding combination of the hybridized Bi 6 s and O 2 p states. From the analysis of the core level line shapes we conclude that the dominant O 2 p -Bi 6 s hybridization energy scale determines the low energy scale electronic structure. This analysis provides further insight into the importance of self-doped oxygen 2 p states in this high Tc family of oxides.

Dynamical behaviours and control measures of rumour-spreading model with consideration of network topology

NASA Astrophysics Data System (ADS)

Zhu, Linhe; Zhao, Hongyong

2017-07-01

A series of online rumours have seriously influenced the normal production and living of people. This paper aims to study the combined impact of psychological factor, propagation delay, network topology and control strategy on rumour diffusion over the online social networks. Based on an online social network, which is seen as a scale-free network, we model the spread of rumours by using a delayed SIS (Susceptible and Infected) epidemic-like model with consideration of psychological factor and network topology. First, through theoretical analysis, we illustrate the boundedness of the density of rumour-susceptible individuals and rumour-infected individuals. Second, we obtain the basic reproduction number R0 and prove the stability of the non-rumour equilibrium point and the rumour-spreading equilibrium point. Third, control strategies, such as uniform immunisation control, proportional immunisation control, targeted immunisation control and optimum control, are put forward to restrain rumour diffusion. Meanwhile, we have compared the differences of these control strategies. Finally, some representative numerical simulations are performed to verify the theoretical analysis results.

Theoretical study of the incompressible Navier-Stokes equations by the least-squares method

NASA Technical Reports Server (NTRS)

Jiang, Bo-Nan; Loh, Ching Y.; Povinelli, Louis A.

1994-01-01

Usually the theoretical analysis of the Navier-Stokes equations is conducted via the Galerkin method which leads to difficult saddle-point problems. This paper demonstrates that the least-squares method is a useful alternative tool for the theoretical study of partial differential equations since it leads to minimization problems which can often be treated by an elementary technique. The principal part of the Navier-Stokes equations in the first-order velocity-pressure-vorticity formulation consists of two div-curl systems, so the three-dimensional div-curl system is thoroughly studied at first. By introducing a dummy variable and by using the least-squares method, this paper shows that the div-curl system is properly determined and elliptic, and has a unique solution. The same technique then is employed to prove that the Stokes equations are properly determined and elliptic, and that four boundary conditions on a fixed boundary are required for three-dimensional problems. This paper also shows that under four combinations of non-standard boundary conditions the solution of the Stokes equations is unique. This paper emphasizes the application of the least-squares method and the div-curl method to derive a high-order version of differential equations and additional boundary conditions. In this paper, an elementary method (integration by parts) is used to prove Friedrichs' inequalities related to the div and curl operators which play an essential role in the analysis.

Concept analysis of professional commitment in Iranian nurses

PubMed Central

Jafaragaee, Fateme; Parvizy, Soroor; Mehrdad, Neda; Rafii, Forough

2012-01-01

Aim: Professional commitment has been widely discussed during the last decade. There is no comprehensive definition about “professional commitment in Iranian nurses.” Hence, this study was conducted with the aim of analyzing the concept of professional commitment in Iranian nurses. Materials and Methods: Hybrid model was used in three phases. Firstly, in the theoretical phase, data were retrieved from the CINHAl, MEDLINE, PubMed, OVID, Google scholar, and SID databases. The literature search used the keywords “professional commitment” and “nursing.” The final sample included 27 papers published in English between 2001 and 2011.Secondly, in the fieldwork phase, deep interviews with five clinical nurses were carried out, and thirdly, in the final analytical phase, the obtained data from theoretical and fieldwork phases were combined and a comprehensive analysis was conducted. Results: Loyalty and tendency to remain in the profession and responsibility to the professional issues were extracted in theoretical phase. Commitment to promote caring abilities, satisfying of being a nurse, and belonging to the nursing profession were obtained in fieldwork phase. Finally, two main themes including “commitment to offering the best nursing care” and “commitment to promotion of the nursing profession” were extracted. Conclusion: Nursing is a humanistic profession; it has some particular characteristics due to the profession’s nature. In this paper, a definition composed of two main dimensions of professional commitment in nursing has been introduced. PMID:23922592

Uncertainty quantification for nuclear density functional theory and information content of new measurements.

PubMed

McDonnell, J D; Schunck, N; Higdon, D; Sarich, J; Wild, S M; Nazarewicz, W

2015-03-27

Statistical tools of uncertainty quantification can be used to assess the information content of measured observables with respect to present-day theoretical models, to estimate model errors and thereby improve predictive capability, to extrapolate beyond the regions reached by experiment, and to provide meaningful input to applications and planned measurements. To showcase new opportunities offered by such tools, we make a rigorous analysis of theoretical statistical uncertainties in nuclear density functional theory using Bayesian inference methods. By considering the recent mass measurements from the Canadian Penning Trap at Argonne National Laboratory, we demonstrate how the Bayesian analysis and a direct least-squares optimization, combined with high-performance computing, can be used to assess the information content of the new data with respect to a model based on the Skyrme energy density functional approach. Employing the posterior probability distribution computed with a Gaussian process emulator, we apply the Bayesian framework to propagate theoretical statistical uncertainties in predictions of nuclear masses, two-neutron dripline, and fission barriers. Overall, we find that the new mass measurements do not impose a constraint that is strong enough to lead to significant changes in the model parameters. The example discussed in this study sets the stage for quantifying and maximizing the impact of new measurements with respect to current modeling and guiding future experimental efforts, thus enhancing the experiment-theory cycle in the scientific method.

Theoretical investigations of two adamantane derivatives: A combined X-ray, DFT, QTAIM analysis and molecular docking

NASA Astrophysics Data System (ADS)

Al-Wahaibi, Lamya H.; Sujay, Subramaniam; Muthu, Gangadharan Ganesh; El-Emam, Ali A.; Venkataramanan, Natarajan S.; Al-Omary, Fatmah A. M.; Ghabbour, Hazem A.; Percino, Judith; Thamotharan, Subbiah

2018-05-01

A detailed structural analysis of two adamantane derivatives namely, ethyl 2-[(Z)-1-(adamantan-1-yl)-3-(phenyl)isothioureido]acetate I and ethyl 2-[(Z)-1-(adamantan-1-yl)-3-(4-fluorophenyl)isothioureido]acetate II is carried out to understand the effect of fluorine substitution. The introduction of fluorine atom alters the crystal packing and is completely different from its parent compound. The fluorine substitution drastically reduced the intermolecular H⋯H contacts and this reduction is compensated by intermolecular F⋯H and F⋯F contacts. The relative contributions of various intermolecular contacts present in these structures were quantified using Hirshfeld surface analysis. Energetically significant molecular pairs were identified from the crystal structures of these compounds using PIXEL method. The structures of I and II are optimized in gas and solvent phases using the B3LYP-D3/6-311++G(d,p) level of theory. The quantum theory of atoms-in-molecules (QTAIM) analysis was carried out to estimate the strengths of various intermolecular contacts present in these molecular dimers. The results suggest that the Hsbnd H bonding take part in the stabilization of crystal structures. The experimental and theoretical UV-Vis results show the variations in HOMO and LUMO energy levels. In silico docking analysis indicates that both compounds I and II may exhibit inhibitory activity against 11-β-hydroxysteroid dehydrogenase 1 (11-β-HSD1).

A Foreign Object Damage Event Detector Data Fusion System for Turbofan Engines

NASA Technical Reports Server (NTRS)

Turso, James A.; Litt, Jonathan S.

2004-01-01

A Data Fusion System designed to provide a reliable assessment of the occurrence of Foreign Object Damage (FOD) in a turbofan engine is presented. The FOD-event feature level fusion scheme combines knowledge of shifts in engine gas path performance obtained using a Kalman filter, with bearing accelerometer signal features extracted via wavelet analysis, to positively identify a FOD event. A fuzzy inference system provides basic probability assignments (bpa) based on features extracted from the gas path analysis and bearing accelerometers to a fusion algorithm based on the Dempster-Shafer-Yager Theory of Evidence. Details are provided on the wavelet transforms used to extract the foreign object strike features from the noisy data and on the Kalman filter-based gas path analysis. The system is demonstrated using a turbofan engine combined-effects model (CEM), providing both gas path and rotor dynamic structural response, and is suitable for rapid-prototyping of control and diagnostic systems. The fusion of the disparate data can provide significantly more reliable detection of a FOD event than the use of either method alone. The use of fuzzy inference techniques combined with Dempster-Shafer-Yager Theory of Evidence provides a theoretical justification for drawing conclusions based on imprecise or incomplete data.

Toward an improved determination of Earth's lithospheric magnetic field from satellite observations

NASA Astrophysics Data System (ADS)

Kotsiaros, S.

2016-12-01

An analytical and numerical analysis of the spectral properties of the gradient tensor, initially performed by Rummel and van Gelderen (1992) for the gravity potential, shows that when the tensor elements are grouped into sets of semi-tangential and pure-tangential parts, they produce almost identical signal content as the normal element. Moreover, simple eigenvalue relations can be derived between these sets and the spherical harmonic expansion of the potential. This theoretical development generally applies to any potential field. First, the analysis of Rummel and van Gelderen (1992) is adapted to the magnetic field case and then the elements of the magnetic gradient tensor are estimated by 2 years of Swarm data and grouped into Γ(1) = {[∇B]rθ,[∇B]rφ} resp. Γ(2) = {[∇B]θθ-[∇B]φφ, 2[∇B]θφ}. It is shown that the estimated combinations Γ(1) and Γ(2) produce similar signal content as the theoretical radial gradient [∇B]rr. These results demonstrate the ability of multi-satellite missions such as Swarm, which cannot directly measure the radial gradient, to retrieve similar signal content by means of the horizontal gradients. Finally, lithospheric field models are derived using the gradient combinations Γ(1) and Γ(2) and compared with models derived from traditional vector and gradient data. The model resulting from Γ(1) leads to a very similar, and in particular cases improved, model compared to models retrieved by using approximately three times more data, i.e. a full set of vector, North-South and East-West gradients. ReferencesRummel, R., and M. van Gelderen (1992), Spectral analysis of the full gravity tensor, Geophysical Journal International, 111 (1), 159-169.

Functional analysis of ultra high information rates conveyed by rat vibrissal primary afferents

PubMed Central

Chagas, André M.; Theis, Lucas; Sengupta, Biswa; Stüttgen, Maik C.; Bethge, Matthias; Schwarz, Cornelius

2013-01-01

Sensory receptors determine the type and the quantity of information available for perception. Here, we quantified and characterized the information transferred by primary afferents in the rat whisker system using neural system identification. Quantification of “how much” information is conveyed by primary afferents, using the direct method (DM), a classical information theoretic tool, revealed that primary afferents transfer huge amounts of information (up to 529 bits/s). Information theoretic analysis of instantaneous spike-triggered kinematic stimulus features was used to gain functional insight on “what” is coded by primary afferents. Amongst the kinematic variables tested—position, velocity, and acceleration—primary afferent spikes encoded velocity best. The other two variables contributed to information transfer, but only if combined with velocity. We further revealed three additional characteristics that play a role in information transfer by primary afferents. Firstly, primary afferent spikes show preference for well separated multiple stimuli (i.e., well separated sets of combinations of the three instantaneous kinematic variables). Secondly, neurons are sensitive to short strips of the stimulus trajectory (up to 10 ms pre-spike time), and thirdly, they show spike patterns (precise doublet and triplet spiking). In order to deal with these complexities, we used a flexible probabilistic neuron model fitting mixtures of Gaussians to the spike triggered stimulus distributions, which quantitatively captured the contribution of the mentioned features and allowed us to achieve a full functional analysis of the total information rate indicated by the DM. We found that instantaneous position, velocity, and acceleration explained about 50% of the total information rate. Adding a 10 ms pre-spike interval of stimulus trajectory achieved 80–90%. The final 10–20% were found to be due to non-linear coding by spike bursts. PMID:24367295

Applying theoretical premises of binary toxicity mathematical modeling to combined impacts of chemical plus physical agents (A case study of moderate subchronic exposures to fluoride and static magnetic field).

PubMed

Katsnelson, B A; Tsepilov, N A; Panov, V G; Sutunkova, M P; Varaksin, A N; Gurvich, V B; Minigalieva, I A; Valamina, I E; Makeyev, O H; Meshtcheryakova, E Y

2016-09-01

Sodium fluoride solution was injected i.p. to rats at a dose equivalent to 0.1 LD50 three times a week up to 18 injections. Two thirds of these rats and of the sham-injected ones were exposed to the whole body impact of a 25 mT static magnetic field for 2 or 4 h a day, 5 times a week. For mathematical analysis of the effects they produced in combination, we used a response surface model. This analysis demonstrated that (like in combined toxicity) the combined adverse action of a chemical plus a physical agent was characterized by a diversity of types depending not only on particular effects these types were assessed for but on their level as well. From this point of view, the indices for which at least one statistically significant effect was observed could be classified as identifying (1) single-factor action; (2) additivity; (3) synergism; (4) antagonism (both subadditive unidirectional action and all variants of contradirectional action). Although the classes (2) and (3) taken together encompass a smaller part of the indices, the biological importance of some of them renders the combination of agents studied as posing a higher health risk than that associated with each them acting alone. Copyright © 2016 Elsevier Ltd. All rights reserved.

Vicinal 1H-1H NMR coupling constants from density functional theory as reliable tools for stereochemical analysis of highly flexible multichiral center molecules.

PubMed

López-Vallejo, Fabian; Fragoso-Serrano, Mabel; Suárez-Ortiz, Gloria Alejandra; Hernández-Rojas, Adriana C; Cerda-García-Rojas, Carlos M; Pereda-Miranda, Rogelio

2011-08-05

A protocol for stereochemical analysis, based on the systematic comparison between theoretical and experimental vicinal (1)H-(1)H NMR coupling constants, was developed and applied to a series of flexible compounds (1-8) derived from the 6-heptenyl-5,6-dihydro-2H-pyran-2-one framework. The method included a broad conformational search, followed by geometry optimization at the DFT B3LYP/DGDZVP level, calculation of the vibrational frequencies, thermochemical parameters, magnetic shielding tensors, and the total NMR spin-spin coupling constants. Three scaling factors, depending on the carbon atom hybridizations, were found for the (1)H-C-C-(1)H vicinal coupling constants: f((sp3)-(sp3)) = 0.910, f((sp3)-(sp2)) = 0.929, and f((sp2)-(sp2))= 0.977. A remarkable correlation between the theoretical (J(pre)) and experimental (1)H-(1)H NMR (J(exp)) coupling constants for spicigerolide (1), a cytotoxic natural product, and some of its synthetic stereoisomers (2-4) demonstrated the predictive value of this approach for the stereochemical assignment of highly flexible compounds containing multiple chiral centers. The stereochemistry of two natural 6-heptenyl-5,6-dihydro-2H-pyran-2-ones (14 and 15) containing diverse functional groups in the heptenyl side chain was also analyzed by application of this combined theoretical and experimental approach, confirming its reliability. Additionally, a geometrical analysis for the conformations of 1-8 revealed that weak hydrogen bonds substantially guide the conformational behavior of the tetraacyloxy-6-heptenyl-2H-pyran-2-ones.

Structure Optimization of a Grain Impact Piezoelectric Sensor and Its Application for Monitoring Separation Losses on Tangential-Axial Combine Harvesters

PubMed Central

Liang, Zhenwei; Li, Yaoming; Zhao, Zhan; Xu, Lizhang

2015-01-01

Grain separation losses is a key parameter to weigh the performance of combine harvesters, and also a dominant factor for automatically adjusting their major working parameters. The traditional separation losses monitoring method mainly rely on manual efforts, which require a high labor intensity. With recent advancements in sensor technology, electronics and computational processing power, this paper presents an indirect method for monitoring grain separation losses in tangential-axial combine harvesters in real-time. Firstly, we developed a mathematical monitoring model based on detailed comparative data analysis of different feeding quantities. Then, we developed a grain impact piezoelectric sensor utilizing a YT-5 piezoelectric ceramic as the sensing element, and a signal process circuit designed according to differences in voltage amplitude and rise time of collision signals. To improve the sensor performance, theoretical analysis was performed from a structural vibration point of view, and the optimal sensor structural has been selected. Grain collide experiments have shown that the sensor performance was greatly improved. Finally, we installed the sensor on a tangential-longitudinal axial combine harvester, and grain separation losses monitoring experiments were carried out in North China, which results have shown that the monitoring method was feasible, and the biggest measurement relative error was 4.63% when harvesting rice. PMID:25594592

Structure optimization of a grain impact piezoelectric sensor and its application for monitoring separation losses on tangential-axial combine harvesters.

PubMed

Liang, Zhenwei; Li, Yaoming; Zhao, Zhan; Xu, Lizhang

2015-01-14

Grain separation losses is a key parameter to weigh the performance of combine harvesters, and also a dominant factor for automatically adjusting their major working parameters. The traditional separation losses monitoring method mainly rely on manual efforts, which require a high labor intensity. With recent advancements in sensor technology, electronics and computational processing power, this paper presents an indirect method for monitoring grain separation losses in tangential-axial combine harvesters in real-time. Firstly, we developed a mathematical monitoring model based on detailed comparative data analysis of different feeding quantities. Then, we developed a grain impact piezoelectric sensor utilizing a YT-5 piezoelectric ceramic as the sensing element, and a signal process circuit designed according to differences in voltage amplitude and rise time of collision signals. To improve the sensor performance, theoretical analysis was performed from a structural vibration point of view, and the optimal sensor structural has been selected. Grain collide experiments have shown that the sensor performance was greatly improved. Finally, we installed the sensor on a tangential-longitudinal axial combine harvester, and grain separation losses monitoring experiments were carried out in North China, which results have shown that the monitoring method was feasible, and the biggest measurement relative error was 4.63% when harvesting rice.

The Co-Emergence of Machine Techniques, Paper-and-Pencil Techniques, and Theoretical Reflection: A Study of CAS Use in Secondary School Algebra

ERIC Educational Resources Information Center

Kieran, Carolyn; Drijvers, Paul

2006-01-01

This paper addresses the dialectical relation between theoretical thinking and technique, as they co-emerge in a combined computer algebra (CAS) and paper-and-pencil environment. The theoretical framework in this ongoing study consists of the instrumental approach to tool use and an adaptation of Chevallard's anthropological theory. The main aim…

Vibrational, structural and electronic properties investigation by DFT calculations and molecular docking studies with DNA topoisomerase II of strychnobrasiline type alkaloids: A theoretical approach for potentially bioactive molecules

NASA Astrophysics Data System (ADS)

Costa, Renyer A.; Oliveira, Kelson M. T.; Costa, Emmanoel Vilaça; Pinheiro, Maria L. B.

2017-10-01

A combined experimental and theoretical DFT study of the structural, vibrational and electronic properties of strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline is presented using the Becke three-parameter Lee-Yang-Parr function (B3LYP) and 6-311G(2d,p) basis set. The theoretical geometry optimization data were compared with the X-ray data for a similar structure in the associated literature, showing close values. The calculated HOMO-LUMO gap values showed that the presence of substituents in the benzene ring influences the quantum properties which are directly related to the reactive properties. Theoretical UV spectra agreed well with the measured experimental data, with bands assigned. In addition, Natural Bond Orbitals (NBOs), Mapped molecular electrostatic potential surface (MEPS) and NLO calculations were also performed at the same theory level. The theoretical vibrational analysis revealed several characteristic vibrations that may be used as a diagnostic tool for other strychnobrasiline type alkaloids, simplifying their identification and structural characterization. Molecular docking calculations with DNA Topoisomerase II-DNA complex showed binding free energies values of -8.0 and -9.5 kcal/mol for strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline respectively, while for amsacrine, used for the treatment of leukemia, the binding free energy ΔG presented a value of -10.0 kcal/mol, suggesting that strychnobrasiline derivative alkaloids might exhibit an antineoplastic activity.

MANEMO Routing in Practice: Protocol Selection, Expected Performance, and Experimental Evaluation

NASA Astrophysics Data System (ADS)

Tazaki, Hajime; van Meter, Rodney; Wakikawa, Ryuji; Wongsaardsakul, Thirapon; Kanchanasut, Kanchana; Dias de Amorim, Marcelo; Murai, Jun

Motivated by the deployment of post-disaster MANEMO (MANET for NEMO) composed of mobile routers and stations, we evaluate two candidate routing protocols through network simulation, theoretical performance analysis, and field experiments. The first protocol is the widely adopted Optimized Link State Routing protocol (OLSR) and the second is the combination of the Tree Discovery Protocol (TDP) with Network In Node Advertisement (NINA). To the best of our knowledge, this is the first time that these two protocols are compared in both theoretical and practical terms. We focus on the control overhead generated when mobile routers perform a handover. Our results confirm the correctness and operational robustness of both protocols. More interestingly, although in the general case OLSR leads to better results, TDP/NINA outperforms OLSR both in the case of sparse networks and in highly mobile networks, which correspond to the operation point of a large set of post-disaster scenarios.

Mapping surface charge density of lipid bilayers by quantitative surface conductivity microscopy

PubMed Central

Klausen, Lasse Hyldgaard; Fuhs, Thomas; Dong, Mingdong

2016-01-01

Local surface charge density of lipid membranes influences membrane–protein interactions leading to distinct functions in all living cells, and it is a vital parameter in understanding membrane-binding mechanisms, liposome design and drug delivery. Despite the significance, no method has so far been capable of mapping surface charge densities under physiologically relevant conditions. Here, we use a scanning nanopipette setup (scanning ion-conductance microscope) combined with a novel algorithm to investigate the surface conductivity near supported lipid bilayers, and we present a new approach, quantitative surface conductivity microscopy (QSCM), capable of mapping surface charge density with high-quantitative precision and nanoscale resolution. The method is validated through an extensive theoretical analysis of the ionic current at the nanopipette tip, and we demonstrate the capacity of QSCM by mapping the surface charge density of model cationic, anionic and zwitterionic lipids with results accurately matching theoretical values. PMID:27561322

Hybrid density-functional calculations of phonons in LaCoO3

NASA Astrophysics Data System (ADS)

Gryaznov, Denis; Evarestov, Robert A.; Maier, Joachim

2010-12-01

Phonon frequencies at Γ point in nonmagnetic rhombohedral phase of LaCoO3 were calculated using density-functional theory with hybrid exchange correlation functional PBE0. The calculations involved a comparison of results for two types of basis functions commonly used in ab initio calculations, namely, the plane-wave approach and linear combination of atomic orbitals, as implemented in VASP and CRYSTAL computer codes, respectively. A good qualitative, but also within an error margin of less than 30%, a quantitative agreement was observed not only between the two formalisms but also between theoretical and experimental phonon frequency predictions. Moreover, the correlation between the phonon symmetries in cubic and rhombohedral phases is discussed in detail on the basis of group-theoretical analysis. It is concluded that the hybrid PBE0 functional is able to predict correctly the phonon properties in LaCoO3 .

A theoretical and experimental study of wood planer noise and its control

NASA Technical Reports Server (NTRS)

Stewart, J. S.

1972-01-01

A combined analytical and experimental study of wood planer noise is made and the results applied to the development of practical noise control techniques. The dominant mechanisms of sound generation are identified and an analysis is presented which accurately predicts the governing levels of noise emission. Planing operations in which the length of the board is much greater than the width are considered. The dominant source of planer noise is identified as the board being surfaced, which is set into vibration by the impact of cutterhead knives. This is determined from studies made both in the laboratory and in the field concerning the effect of board width on the resulting noise, which indicate a six decibel increase in noise level for each doubling of board width. The theoretical development of a model for board vibration defines the vibrational field set up in the board and serves as a guide for cutterhead redesign.

Classical Testing in Functional Linear Models.

PubMed

Kong, Dehan; Staicu, Ana-Maria; Maity, Arnab

2016-01-01

We extend four tests common in classical regression - Wald, score, likelihood ratio and F tests - to functional linear regression, for testing the null hypothesis, that there is no association between a scalar response and a functional covariate. Using functional principal component analysis, we re-express the functional linear model as a standard linear model, where the effect of the functional covariate can be approximated by a finite linear combination of the functional principal component scores. In this setting, we consider application of the four traditional tests. The proposed testing procedures are investigated theoretically for densely observed functional covariates when the number of principal components diverges. Using the theoretical distribution of the tests under the alternative hypothesis, we develop a procedure for sample size calculation in the context of functional linear regression. The four tests are further compared numerically for both densely and sparsely observed noisy functional data in simulation experiments and using two real data applications.

Theoretical study of large conformational transitions in DNA: the B↔A conformational change in water and ethanol/water

PubMed Central

Noy, Agnes; Pérez, Alberto; Laughton, Charles A.; Orozco, Modesto

2007-01-01

We explore here the possibility of determining theoretically the free energy change associated with large conformational transitions in DNA, like the solvent-induced B⇔A conformational change. We find that a combination of targeted molecular dynamics (tMD) and the weighted histogram analysis method (WHAM) can be used to trace this transition in both water and ethanol/water mixture. The pathway of the transition in the A→B direction mirrors the B→A pathway, and is dominated by two processes that occur somewhat independently: local changes in sugar puckering and global rearrangements (particularly twist and roll) in the structure. The B→A transition is found to be a quasi-harmonic process, which follows closely the first spontaneous deformation mode of B-DNA, showing that a physiologically-relevant deformation is in coded in the flexibility pattern of DNA. PMID:17459891

Classical Testing in Functional Linear Models

PubMed Central

Kong, Dehan; Staicu, Ana-Maria; Maity, Arnab

2016-01-01

We extend four tests common in classical regression - Wald, score, likelihood ratio and F tests - to functional linear regression, for testing the null hypothesis, that there is no association between a scalar response and a functional covariate. Using functional principal component analysis, we re-express the functional linear model as a standard linear model, where the effect of the functional covariate can be approximated by a finite linear combination of the functional principal component scores. In this setting, we consider application of the four traditional tests. The proposed testing procedures are investigated theoretically for densely observed functional covariates when the number of principal components diverges. Using the theoretical distribution of the tests under the alternative hypothesis, we develop a procedure for sample size calculation in the context of functional linear regression. The four tests are further compared numerically for both densely and sparsely observed noisy functional data in simulation experiments and using two real data applications. PMID:28955155

Autonomous vehicle motion control, approximate maps, and fuzzy logic

NASA Technical Reports Server (NTRS)

Ruspini, Enrique H.

1993-01-01

Progress on research on the control of actions of autonomous mobile agents using fuzzy logic is presented. The innovations described encompass theoretical and applied developments. At the theoretical level, results of research leading to the combined utilization of conventional artificial planning techniques with fuzzy logic approaches for the control of local motion and perception actions are presented. Also formulations of dynamic programming approaches to optimal control in the context of the analysis of approximate models of the real world are examined. Also a new approach to goal conflict resolution that does not require specification of numerical values representing relative goal importance is reviewed. Applied developments include the introduction of the notion of approximate map. A fuzzy relational database structure for the representation of vague and imprecise information about the robot's environment is proposed. Also the central notions of control point and control structure are discussed.

Microfluidic quadrupole and floating concentration gradient.

PubMed

Qasaimeh, Mohammad A; Gervais, Thomas; Juncker, David

2011-09-06

The concept of fluidic multipoles, in analogy to electrostatics, has long been known as a particular class of solutions of the Navier-Stokes equation in potential flows; however, experimental observations of fluidic multipoles and of their characteristics have not been reported yet. Here we present a two-dimensional microfluidic quadrupole and a theoretical analysis consistent with the experimental observations. The microfluidic quadrupole was formed by simultaneously injecting and aspirating fluids from two pairs of opposing apertures in a narrow gap formed between a microfluidic probe and a substrate. A stagnation point was formed at the centre of the microfluidic quadrupole, and its position could be rapidly adjusted hydrodynamically. Following the injection of a solute through one of the poles, a stationary, tunable, and movable-that is, 'floating'-concentration gradient was formed at the stagnation point. Our results lay the foundation for future combined experimental and theoretical exploration of microfluidic planar multipoles including convective-diffusive phenomena.

Mapping surface charge density of lipid bilayers by quantitative surface conductivity microscopy

NASA Astrophysics Data System (ADS)

Klausen, Lasse Hyldgaard; Fuhs, Thomas; Dong, Mingdong

2016-08-01

Local surface charge density of lipid membranes influences membrane-protein interactions leading to distinct functions in all living cells, and it is a vital parameter in understanding membrane-binding mechanisms, liposome design and drug delivery. Despite the significance, no method has so far been capable of mapping surface charge densities under physiologically relevant conditions. Here, we use a scanning nanopipette setup (scanning ion-conductance microscope) combined with a novel algorithm to investigate the surface conductivity near supported lipid bilayers, and we present a new approach, quantitative surface conductivity microscopy (QSCM), capable of mapping surface charge density with high-quantitative precision and nanoscale resolution. The method is validated through an extensive theoretical analysis of the ionic current at the nanopipette tip, and we demonstrate the capacity of QSCM by mapping the surface charge density of model cationic, anionic and zwitterionic lipids with results accurately matching theoretical values.

NASA's upper atmosphere research satellite: A program to study global ozone change

NASA Technical Reports Server (NTRS)

Luther, Michael R.

1992-01-01

The Upper Atmosphere Research Satellite (UARS) is a major initiative in the NASA Office of Space Science and Applications, and is the prototype for NASA's Earth Observing System (EOS) planned for launch in the 1990s. The UARS combines a balanced program of experimental and theoretical investigations to perform diagnostic studies, qualitative model analysis, and quantitative measurements and comparative studies of the upper atmosphere. UARS provides theoretical and experimental investigations which pursue four specific research topics: atmospheric energy budget, chemistry, dynamics, and coupling processes. An international cadre of investigators was assembled by NASA to accomplish those scientific objectives. The observatory, its complement of ten state of the art instruments, and the ground system are nearing flight readiness. The timely UARS program will play a major role in providing data to understand the complex physical and chemical processes occurring in the upper atmosphere and answering many questions regarding the health of the ozone layer.

Theoretical modeling, simulation and experimental study of hybrid piezoelectric and electromagnetic energy harvester

NASA Astrophysics Data System (ADS)

Li, Ping; Gao, Shiqiao; Cong, Binglong

2018-03-01

In this paper, performances of vibration energy harvester combined piezoelectric (PE) and electromagnetic (EM) mechanism are studied by theoretical analysis, simulation and experimental test. For the designed harvester, electromechanical coupling modeling is established, and expressions of vibration response, output voltage, current and power are derived. Then, performances of the harvester are simulated and tested; moreover, the power charging rechargeable battery is realized through designed energy storage circuit. By the results, it's found that compared with piezoelectric-only and electromagnetic-only energy harvester, the hybrid energy harvester can enhance the output power and harvesting efficiency; furthermore, at the harmonic excitation, output power of harvester linearly increases with acceleration amplitude increasing; while it enhances with acceleration spectral density increasing at the random excitation. In addition, the bigger coupling strength, the bigger output power is, and there is the optimal load resistance to make the harvester output the maximal power.

Mapping surface charge density of lipid bilayers by quantitative surface conductivity microscopy.

PubMed

Klausen, Lasse Hyldgaard; Fuhs, Thomas; Dong, Mingdong

2016-08-26

Local surface charge density of lipid membranes influences membrane-protein interactions leading to distinct functions in all living cells, and it is a vital parameter in understanding membrane-binding mechanisms, liposome design and drug delivery. Despite the significance, no method has so far been capable of mapping surface charge densities under physiologically relevant conditions. Here, we use a scanning nanopipette setup (scanning ion-conductance microscope) combined with a novel algorithm to investigate the surface conductivity near supported lipid bilayers, and we present a new approach, quantitative surface conductivity microscopy (QSCM), capable of mapping surface charge density with high-quantitative precision and nanoscale resolution. The method is validated through an extensive theoretical analysis of the ionic current at the nanopipette tip, and we demonstrate the capacity of QSCM by mapping the surface charge density of model cationic, anionic and zwitterionic lipids with results accurately matching theoretical values.

Dynamics of an HBV Model with Drug Resistance Under Intermittent Antiviral Therapy

NASA Astrophysics Data System (ADS)

Zhang, Ben-Gong; Tanaka, Gouhei; Aihara, Kazuyuki; Honda, Masao; Kaneko, Shuichi; Chen, Luonan

2015-06-01

This paper studies the dynamics of the hepatitis B virus (HBV) model and the therapy regimens of HBV disease. First, we propose a new mathematical model of HBV with drug resistance, and then analyze its qualitative and dynamical properties. Combining the clinical data and theoretical analysis, we demonstrate that our model is biologically plausible and also computationally viable. Second, we demonstrate that the intermittent antiviral therapy regimen is one of the possible strategies to treat this kind of complex disease. There are two main advantages of this regimen, i.e. it not only may delay the development of drug resistance, but also may reduce the duration of on-treatment time compared with the long-term continuous medication. Moreover, such an intermittent antiviral therapy can reduce the adverse side effects. Our theoretical model and computational results provide qualitative insight into the progression of HBV, and also a possible new therapy for HBV disease.

A review of models of fluctuating protrusion and retraction patterns at the leading edge of motile cells.

PubMed

Ryan, Gillian L; Watanabe, Naoki; Vavylonis, Dimitrios

2012-04-01

A characteristic feature of motile cells as they undergo a change in motile behavior is the development of fluctuating exploratory motions of the leading edge, driven by actin polymerization. We review quantitative models of these protrusion and retraction phenomena. Theoretical studies have been motivated by advances in experimental and computational methods that allow controlled perturbations, single molecule imaging, and analysis of spatiotemporal correlations in microscopic images. To explain oscillations and waves of the leading edge, most theoretical models propose nonlinear interactions and feedback mechanisms among different components of the actin cytoskeleton system. These mechanisms include curvature-sensing membrane proteins, myosin contraction, and autocatalytic biochemical reaction kinetics. We discuss how the combination of experimental studies with modeling promises to quantify the relative importance of these biochemical and biophysical processes at the leading edge and to evaluate their generality across cell types and extracellular environments. Copyright © 2012 Wiley Periodicals, Inc.

Introduction to Film and Video--An Integrative Approach.

ERIC Educational Resources Information Center

Lev, Peter; Moore, Barry

1986-01-01

Outlines an introductory course that combines filmmaking experience with theoretical and critical film studies. Approach combines traditional aesthetic emphasis with practical understanding of how films are made. (MS)

Supra-Additive Interaction of Docosahexaenoic Acid and Naproxen and Gastric Safety on the Formalin Test in Rats.

PubMed

Arroyo-Lira, Arlette Guadalupe; Rodríguez-Ramos, Fernando; Ortiz, Mario I; Castañeda-Hernández, Gilberto; Chávez-Piña, Aracely Evangelina

2017-11-01

Preclinical Research The aim of this work was to evaluate the effect of docosahexaenoic acid (DHA) on the pharmacokinetics and pharmacodynamics-nociception-of naproxen in rats, as well as to determine the gastric safety resulting from this combination versus naproxen alone. Female Wistar rats were orally administered DHA, naproxen or the DHA-naproxen mixture at fixed-ratio combination of 1:3. The antinociceptive effect was evaluated using the formalin test. The gastric injury was determined 3 h after naproxen administration. An isobolographic analysis was performed to characterize the antinociceptive interaction between DHA and naproxen. To determine the possibility of pharmacokinetic interactions, the oral bioavailability of naproxen was evaluated in presence and absence of oral DHA. The experimental effective dose ED 30 values (Zexp) were decreased from theoretical additive dose values (Zadd; P < 0.05). The isobolographic analysis showed that the combination exhibited supra-additive interaction. The oral administration of DHA increased the pharmacokinetic parameter AUC 0- t of naproxen (P < 0.05). Furthermore, the gastric damage induced by naproxen was abolished when this drug was combined with DHA. These data suggest that oral administration of DHA-naproxen combination induces gastric safety and supra-additive antinociceptive effect in the formalin test so that this combination could be useful to management of inflammatory pain. Drug Dev Res 78 : 332-339, 2017. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Detrended fluctuation analysis as a regression framework: Estimating dependence at different scales

NASA Astrophysics Data System (ADS)

Kristoufek, Ladislav

2015-02-01

We propose a framework combining detrended fluctuation analysis with standard regression methodology. The method is built on detrended variances and covariances and it is designed to estimate regression parameters at different scales and under potential nonstationarity and power-law correlations. The former feature allows for distinguishing between effects for a pair of variables from different temporal perspectives. The latter ones make the method a significant improvement over the standard least squares estimation. Theoretical claims are supported by Monte Carlo simulations. The method is then applied on selected examples from physics, finance, environmental science, and epidemiology. For most of the studied cases, the relationship between variables of interest varies strongly across scales.

The Boeing plastic analysis capability for engines

NASA Technical Reports Server (NTRS)

Vos, R. G.

1976-01-01

The current BOPACE program is described as a nonlinear stress analysis program, which is based on a family of isoparametric finite elements. The theoretical, user, programmer, preprocessing aspects are discussed, and example problems are included. New features in the current program version include substructuring, an out-of-core Gauss wavefront equation solver, multipoint constraints, combined material and geometric nonlinearities, automatic calculation of inertia effects, provision for distributed as well as concentrated mechanical loads, follower forces, singular crack-tip elements, the SAIL automatic generation capability, and expanded user control over input quantity definition, output selection, and program execution. BOPACE is written in FORTRAN 4 and is currently available for both the IBM 360/370 and the UNIVAC 1108 machines.

Multistability and instability analysis of recurrent neural networks with time-varying delays.

PubMed

Zhang, Fanghai; Zeng, Zhigang

2018-01-01

This paper provides new theoretical results on the multistability and instability analysis of recurrent neural networks with time-varying delays. It is shown that such n-neuronal recurrent neural networks have exactly [Formula: see text] equilibria, [Formula: see text] of which are locally exponentially stable and the others are unstable, where k 0 is a nonnegative integer such that k 0 ≤n. By using the combination method of two different divisions, recurrent neural networks can possess more dynamic properties. This method improves and extends the existing results in the literature. Finally, one numerical example is provided to show the superiority and effectiveness of the presented results. Copyright © 2017 Elsevier Ltd. All rights reserved.

Density functional theoretical analysis with experimental, invitro bioactivity and molecular docking investigations on the pesticide Albendazole

NASA Astrophysics Data System (ADS)

Divya, P.; Bena Jothy, V.

2018-03-01

Optimized structural parameters of Albendazole and corresponding vibrational assignments have been studied using infrared and Raman spectroscopy combined with quantum-chemical calculations. Results of these spectroscopic studies have been successfully compared against obtained experimental data. Difference between experimental and calculated CH3 group wavenumbers was blue-shifted by 58 cm-1 and 43 cm-1, respectively due to electronic effects. In NBO analysis the increase in energies and the shortening of Csbnd N and Cdbnd O bonds gives clear evidence that the resonance of the benzimidazole ring is increased by the groups. Best binding score of Albendazole was obtained with protein 4NQ6 (-5.58 kcal/mol).

Disputed climate science in the media: do countries matter?

PubMed

Grundmann, Reiner; Scott, Mike

2014-02-01

This article presents findings from a large-scale newspaper analysis of climate change discourses in four developed countries, using corpus linguistics methodology. We map the discourse over time, showing peaks and troughs of attention and explaining their causes. Different connotations of common terms such as global warming and climate change in different countries are analysed. Cluster and key-word analysis show the relative salience of specific words and word combinations during crucial periods. We identify main claims makers and the relative visibility of advocates and sceptics. The main finding is that former are far more prominent in all countries. We also look at the coverage of 'climategate'. Finally, we make reference to existing theoretical frameworks.

Physical Violence between Siblings: A Theoretical and Empirical Analysis

ERIC Educational Resources Information Center

Hoffman, Kristi L.; Kiecolt, K. Jill; Edwards, John N.

2005-01-01

This study develops and tests a theoretical model to explain sibling violence based on the feminist, conflict, and social learning theoretical perspectives and research in psychology and sociology. A multivariate analysis of data from 651 young adults generally supports hypotheses from all three theoretical perspectives. Males with brothers have…

Subcarrier multiplexing tolerant dispersion transmission system employing optical broadband sources.

PubMed

Grassi, Fulvio; Mora, José; Ortega, Beatriz; Capmany, José

2009-03-16

This paper presents a novel SCM optical transmission system for next-generation WDM-PONs combining broadband optical sources and a Mach-Zehnder interferometric structure. The approach leeds to transport RF signals up to 50 GHz being compatible with RoF systems since a second configuration has been proposed in order to overcome dispersion carrier suppression effect using DSB modulation. The theoretical analysis validates the potentiality of the system also considering the effects of the dispersion slope over the transmission window. (c) 2009 Optical Society of America

Tunable microwave photonic filter free from baseband and carrier suppression effect not requiring single sideband modulation using a Mach-Zenhder configuration.

PubMed

Mora, José; Ortigosa-Blanch, Arturo; Pastor, Daniel; Capmany, José

2006-08-21

We present a full theoretical and experimental analysis of a novel all-optical microwave photonic filter combining a mode-locked fiber laser and a Mach-Zenhder structure in cascade to a 2x1 electro-optic modulator. The filter is free from the carrier suppression effect and thus it does not require single sideband modulation. Positive and negative coefficients are obtained inherently in the system and the tunability is achieved by controlling the optical path difference of the Mach-Zenhder structure.

Frequency noise measurement of diode-pumped Nd:YAG ring lasers

NASA Technical Reports Server (NTRS)

Chen, Chien-Chung; Win, Moe Zaw

1990-01-01

The combined frequency noise spectrum of two model 120-01A nonplanar ring oscillator lasers was measured by first heterodyne detecting the IF signal and then measuring the IF frequency noise using an RF frequency discriminator. The results indicated the presence of a 1/f-squared noise component in the power-spectral density of the frequency fluctuations between 1 Hz and 1 kHz. After incorporating this 1/f-squared into the analysis of the optical phase tracking loop, the measured phase error variance closely matches the theoretical predictions.

Achieving Weak Light Response with Plasmonic Nanogold-Decorated Organic Phototransistors.

PubMed

Luo, Xiao; Du, Lili; Liang, Yuanlong; Zhao, Feiyu; Lv, Wenli; Xu, Kun; Wang, Ying; Peng, Yingquan

2018-05-09

Weak light response of organic photodetectors has fascinating potentials in fields of modern science and technology. However, their photoresponsivity is hindered by poor photocarrier excitation and transport. Decorating active-layer surface with plasmonic nanometals is considered a viable strategy to address this issue. Here, we demonstrate a plasmonic nanogold decorated organic phototransistor achieving remarkable enhancement of photoresponsivity. Meanwhile, the photoresponsive range is broadened by 4 orders of magnitude. The proposed design is substantiated by a schematic energy level model combined with theoretical simulation analysis, enabling the development of the advanced optoelectronics.

Direct observation and theory of trajectory-dependent electronic energy losses in medium-energy ion scattering.

PubMed

Hentz, A; Parkinson, G S; Quinn, P D; Muñoz-Márquez, M A; Woodruff, D P; Grande, P L; Schiwietz, G; Bailey, P; Noakes, T C Q

2009-03-06

The energy spectrum associated with scattering of 100 keV H+ ions from the outermost few atomic layers of Cu(111) in different scattering geometries provides direct evidence of trajectory-dependent electronic energy loss. Theoretical simulations, combining standard Monte Carlo calculations of the elastic scattering trajectories with coupled-channel calculations to describe inner-shell ionization and excitation as a function of impact parameter, reproduce the effects well and provide a means for far more complete analysis of medium-energy ion scattering data.

Overlapping-image multimode interference couplers with a reduced number of self-images for uniform and nonuniform power splitting

NASA Astrophysics Data System (ADS)

Bachmann, M.; Besse, P. A.; Melchior, H.

1995-10-01

Overlapping-image multimode interference (MMI) couplers, a new class of devices, permit uniform and nonuniform power splitting. A theoretical description directly relates coupler geometry to image intensities, positions, and phases. Among many possibilities of nonuniform power splitting, examples of 1 \\times 2 couplers with ratios of 15:85 and 28:72 are given. An analysis of uniform power splitters includes the well-known 2 \\times N and 1 \\times N MMI couplers. Applications of MMI couplers include mode filters, mode splitters-combiners, and mode converters.

The Study of Phase-shift Super-Frequency Induction Heating Power Supply

NASA Astrophysics Data System (ADS)

Qi, Hairun; Peng, Yonglong; Li, Yabin

This paper combines pulse-width phase-shift power modulation with fixed-angle phase-locked-control to adjust the inverter's output power, this method not only meets the work conditions of voltage inverter, but also realizes the large-scale of power modulation, and the main circuit is simple, the switching devices realize soft switching. This paper analyzes the relationship between the output power and phase-shift angle, the control strategy is simulated by Matlab/Simulink, and the results show that the method is feasible and meets the theoretical analysis

Custom Coordination Environments for Lanthanoids: Tripodal Ligands Achieve Near-Perfect Octahedral Coordination for Two Dysprosium-Based Molecular Nanomagnets.

PubMed

Lim, Kwang Soo; Baldoví, José J; Jiang, ShangDa; Koo, Bong Ho; Kang, Dong Won; Lee, Woo Ram; Koh, Eui Kwan; Gaita-Ariño, Alejandro; Coronado, Eugenio; Slota, Michael; Bogani, Lapo; Hong, Chang Seop

2017-05-01

Controlling the coordination sphere of lanthanoid complexes is a challenging critical step toward controlling their relaxation properties. Here we present the synthesis of hexacoordinated dysprosium single-molecule magnets, where tripodal ligands achieve a near-perfect octahedral coordination. We perform a complete experimental and theoretical investigation of their magnetic properties, including a full single-crystal magnetic anisotropy analysis. The combination of electrostatic and crystal-field computational tools (SIMPRE and CONDON codes) allows us to explain the static behavior of these systems in detail.

Wettability of Complex Fluids and Surfactant Capped Nanoparticle-Induced Quasi-Universal Wetting Behavior.

PubMed

Harikrishnan, A R; Dhar, Purbarun; Agnihotri, Prabhat K; Gedupudi, Sateesh; Das, Sarit Kumar

2017-06-22

Even though there are quite large studies on wettability of aqueous surfactants and a few studies on effects of nanoparticles on wettability of colloids, to the best of authors' knowledge, there is no study reported on the combined effect of surfactant and nanoparticles in altering the wettability. The present study, for the first time, reports an extensive experimental and theoretical study on the combined effect of surfactants and nanoparticles on the wettability of complex fluids such as nanocolloids on different substrates, ranging from hydrophilic with a predominantly polar surface energy component (silicon wafer and glass) to near hydrophobic range with a predominantly dispersive component of surface energy (aluminum and copper substrates). Systematically planned experiments are carried out to segregate the contributing effects of surfactants, particles, and combined particle and surfactants in modulating the wettability. The mechanisms and the governing parameters behind the interactions of nanocolloids alone and of surfactant capped nanocolloids with different surfaces are found to be grossly different. The article, for the first time, also analyzes the interplay of the nature of surfaces, surfactant and particle concentrations on contact angle, and contact angle hysteresis (CAH) of particle and surfactant impregnated colloidal suspensions. In the case of nanoparticle suspensions, the contact angle is observed to decrease for the hydrophobic system and increase for the hydrophilic systems considered. On the contrary, the combined particle and surfactant colloidal system shows a quasi-unique wetting behavior of decreasing contact angle with particle concentration on all substrates. Also interestingly, the combined particle surfactant system at all particle concentrations shows a wetting angle much lower than that of the only-surfactant case at the same surfactant concentration. Such counterintuitive observations have been explained based on the near-surface interactivity of the particle, fluid, and surfactant molecules based on effective slip length considerations. The CAH analyses of colloidal suspensions at varying surfactant and particle concentrations reveal in-depth physical insight into contact line pinning, and a unique novel relationship is established between the contact angle and differential energy for distorting the instantaneous contact angle for a pinned sessile droplet. A detailed theoretical analysis of the governing parameters influencing the wettability has been presented invoking the principles of DLVO (Derjaguin-Landau-Verwey-Overbeek), surface energy and interaction parameters influencing at the molecular scale, and the theoretical framework is found to support the experimental observations.

Low-loss electron energy loss spectroscopy: An atomic-resolution complement to optical spectroscopies and application to graphene

DOE PAGES

Kapetanakis, Myron; Zhou, Wu; Oxley, Mark P.; ...

2015-09-25

Photon-based spectroscopies have played a central role in exploring the electronic properties of crystalline solids and thin films. They are a powerful tool for probing the electronic properties of nanostructures, but they are limited by lack of spatial resolution. On the other hand, electron-based spectroscopies, e.g., electron energy loss spectroscopy (EELS), are now capable of subangstrom spatial resolution. Core-loss EELS, a spatially resolved analog of x-ray absorption, has been used extensively in the study of inhomogeneous complex systems. In this paper, we demonstrate that low-loss EELS in an aberration-corrected scanning transmission electron microscope, which probes low-energy excitations, combined with amore » theoretical framework for simulating and analyzing the spectra, is a powerful tool to probe low-energy electron excitations with atomic-scale resolution. The theoretical component of the method combines density functional theory–based calculations of the excitations with dynamical scattering theory for the electron beam. We apply the method to monolayer graphene in order to demonstrate that atomic-scale contrast is inherent in low-loss EELS even in a perfectly periodic structure. The method is a complement to optical spectroscopy as it probes transitions entailing momentum transfer. The theoretical analysis identifies the spatial and orbital origins of excitations, holding the promise of ultimately becoming a powerful probe of the structure and electronic properties of individual point and extended defects in both crystals and inhomogeneous complex nanostructures. The method can be extended to probe magnetic and vibrational properties with atomic resolution.« less

Information Design Theories

ERIC Educational Resources Information Center

Pettersson, Rune

2014-01-01

Information design has practical and theoretical components. As an academic discipline we may view information design as a combined discipline, a practical theory, or as a theoretical practice. So far information design has incorporated facts, influences, methods, practices, principles, processes, strategies, and tools from a large number of…

[Application of PBL combined with SP method in during-course practice of endodontics for undergraduate dental students].

PubMed

Shao, Li-Na; Qiu, Li-Hong; Zhan, Fu-Liang; Xue, Ming

2016-10-01

To apply problem-based learning (PBL) combined with standardized patients(SP) in during-course practice of endodontics for undergraduate dental students, in order to improve the teaching quality. One hundred and four undergraduate dental students of China Medical University School of Stomatology were randomly divided into 2 groups, 52 students in each group. One group were taught with PBL combined with SP while the other group with lecture-based learning (LBL) alone. The teaching effect was measured with examination and questionnaire survey. The data were analyzed by Student's t test using SPSS 11.5 software package. Students in PBL combined with SP group was better than LBL group in case analysis, didactic tests, practical tests and total scores, and there was significant difference between the two groups (P<0.05). LBL group was better than PBL combined with SP group in basic theoretical knowledge scores, and there was significant difference between the two groups (P<0.05). SP and PBL combined with SP method were welcomed by undergraduate dental students. The abilities of undergraduate dental students can be improved by PBL combined with SP in different aspects. PBL combined with SP achieves satisfactory teaching effect, and can be applied in during-course practice of endodontics to undergraduate dental students.

Theory of electronically phased coherent beam combination without a reference beam

NASA Astrophysics Data System (ADS)

Shay, Thomas M.

2006-12-01

The first theory for two novel coherent beam combination architectures that are the first electronic beam combination architectures that completely eliminate the need for a separate reference beam are presented. Detailed theoretical models are developed and presented for the first time.

Coding gestural behavior with the NEUROGES--ELAN system.

PubMed

Lausberg, Hedda; Sloetjes, Han

2009-08-01

We present a coding system combined with an annotation tool for the analysis of gestural behavior. The NEUROGES coding system consists of three modules that progress from gesture kinetics to gesture function. Grounded on empirical neuropsychological and psychological studies, the theoretical assumption behind NEUROGES is that its main kinetic and functional movement categories are differentially associated with specific cognitive, emotional, and interactive functions. ELAN is a free, multimodal annotation tool for digital audio and video media. It supports multileveled transcription and complies with such standards as XML and Unicode. ELAN allows gesture categories to be stored with associated vocabularies that are reusable by means of template files. The combination of the NEUROGES coding system and the annotation tool ELAN creates an effective tool for empirical research on gestural behavior.

Encryption method based on pseudo random spatial light modulation for single-fibre data transmission

NASA Astrophysics Data System (ADS)

Kowalski, Marcin; Zyczkowski, Marek

2017-11-01

Optical cryptosystems can provide encryption and sometimes compression simultaneously. They are increasingly attractive for information securing especially for image encryption. Our studies shown that the optical cryptosystems can be used to encrypt optical data transmission. We propose and study a new method for securing fibre data communication. The paper presents a method for optical encryption of data transmitted with a single optical fibre. The encryption process relies on pseudo-random spatial light modulation, combination of two encryption keys and the Compressed Sensing framework. A linear combination of light pulses with pseudo-random patterns provides a required encryption performance. We propose an architecture to transmit the encrypted data through the optical fibre. The paper describes the method, presents the theoretical analysis, design of physical model and results of experiment.

Inelastic electron tunneling spectroscopy of difurylethene-based photochromic single-molecule junctions

PubMed Central

Sysoiev, Dmytro; Huhn, Thomas; Pauly, Fabian

2017-01-01

Diarylethene-derived molecules alter their electronic structure upon transformation between the open and closed forms of the diarylethene core, when exposed to ultraviolet (UV) or visible light. This transformation results in a significant variation of electrical conductance and vibrational properties of corresponding molecular junctions. We report here a combined experimental and theoretical analysis of charge transport through diarylethene-derived single-molecule devices, which are created using the mechanically controlled break-junction technique. Inelastic electron tunneling (IET) spectroscopy measurements performed at 4.2 K are compared with first-principles calculations in the two distinct forms of diarylethenes connected to gold electrodes. The combined approach clearly demonstrates that the IET spectra of single-molecule junctions show specific vibrational features that can be used to identify different isomeric molecular states by transport experiments. PMID:29259875

Phase transition analysis of V-shaped liquid crystal: Combined temperature-dependent FTIR and density functional theory approach

NASA Astrophysics Data System (ADS)

Singh, Swapnil; Singh, Harshita; Karthick, T.; Tandon, Poonam; Prasad, Veena

2018-01-01

Temperature-dependent Fourier transform infrared spectroscopy (FTIR) combined with density functional theory (DFT) is employed to study the mechanism of phase transitions of V-shaped bent-core liquid crystal. Since it has a large number of flexible bonds, one-dimensional potential energy scan (PES) was performed on the flexible bonds and predicted the most stable conformer I. A detailed analysis of vibrational normal modes of conformer I have been done on the basis of potential energy distribution. The good agreement between the calculated spectrum of conformer I and observed FTIR spectrum at room temperature validates our theoretical structure model. Furthermore, the prominent changes observed in the stretching vibrational bands of CH3/CH2, Cdbnd O, ring CC, ring CO, ring CH in-plane bending, and ring CH out-of-plane bending at Iso → nematic phase transition (at 155 °C) have been illustrated. However, the minor changes in the spectral features observed for the other phase transitions might be due to the shape or bulkiness of molecules. Combined FTIR and PES study beautifully explained the dynamics of the molecules, molecular realignment, H-bonding, and conformational changes at the phase transitions.

Insight into the theoretical and experimental studies of 1-phenyl-3-methyl-4-benzoyl-5-pyrazolone N(4)-methyl-N(4)- phenylthiosemicarbazone - A potential NLO material

NASA Astrophysics Data System (ADS)

Sangeetha, K. G.; Aravindakshan, K. K.; Safna Hussan, K. P.

2017-12-01

The synthesis, geometrical parameters, spectroscopic studies, optimised molecular structure, vibrational analysis, Mullikan population analysis, MEP, NBO, frontier molecular orbitals and NLO effects of 1-phenyl-3-methyl-4-benzoyl-5-pyrazolone N-(4)-methyl-N-(4)-phenylthiosemicarbazone, C25H23N5OS (L1) have been communicated in this paper. A combined experimental and theoretical approach was used to explore the structure and properties of the compound. For computational studies, Gaussian 09 program was used. Starting geometry of molecule was taken from X-ray refinement data and has been optimized by using DFT (B3LYP) method with the 6-31+G (d, p) basis sets. NBO analysis gave insight into the strongly delocalized structure, responsible for the nonlinearity and hence the stability of the molecule. Frontier molecular orbitals have been defined to forecast the global reactivity descriptors of L1. The computed first-order hyperpolarizability (β) of the compound is 2 times higher than that of urea and this account for its nonlinear optical property. Simultaneously, a molecular docking study of the compound was performed using GLIDE Program. For this, three biological enzymes, histone deacetylase, ribonucleotide reductase and DNA methyl transferase, were selected as receptor molecules.

Experimental and theoretical analysis on the effect of inclination on metal powder sintered heat pipe radiator with natural convection cooling

NASA Astrophysics Data System (ADS)

Cong, Li; Qifei, Jian; Wu, Shifeng

2017-02-01

An experimental study and theoretical analysis of heat transfer performance of a sintered heat pipe radiator that implemented in a 50 L domestic semiconductor refrigerator have been conducted to examine the effect of inclination angle, combined with a minimum entropy generation analysis. The experiment results suggest that inclination angle has influences on both the evaporator and condenser section, and the performance of the heat pipe radiator is more sensitive to the inclination change in negative inclined than in positive inclined position. When the heat pipe radiator is in negative inclination angle position, large amplitude of variation on the thermal resistance of this heat pipe radiator is observed. As the thermal load is below 58.89 W, the influence of inclination angle on the overall thermal resistance is not that apparent as compared to the other three thermal loads. Thermal resistance of heat pipe radiator decreases by 82.86 % in inclination of 60° at the set of 138.46 W, compared to horizontal position. Based on the analysis results in this paper, in order to achieve a better heat transfer performance of the heat pipe radiator, it is recommended that the heat pipe radiator be mounted in positive inclination angle positions (30°-90°), where the condenser is above the evaporator.

Impact of Temperature and Non-Gaussian Statistics on Electron Transfer in Donor–Bridge–Acceptor Molecules

DOE PAGES

Waskasi, Morteza M.; Newton, Marshall D.; Matyushov, Dmitry V.

2017-03-16

A combination of experimental data and theoretical analysis provides evidence of a bell-shaped kinetics of electron transfer in the Arrhenius coordinates ln k vs 1/T . This kinetic law is a temperature analog of the familiar Marcus bell-shaped dependence based on ln k vs the reaction free energy. These results were obtained for reactions of intramolecular charge shift between the donor and acceptor separated by a rigid spacer studied experimentally by Miller and co-workers. The non-Arrhenius kinetic law is a direct consequence of the solvent reorganization energy and reaction driving force changing approximately as hyperbolic functions with temperature. The reorganizationmore » energy decreases and the driving force increases when temperature is increased. The point of equality between them marks the maximum of the activationless reaction rate. Reaching the consistency between the kinetic and thermodynamic experimental data requires the non-Gaussian statistics of the donor-acceptor energy gap described by the Q-model of electron transfer. Furthermore, the theoretical formalism combines the vibrational envelope of quantum vibronic transitions with the Q-model describing the classical component of the Franck-Condon factor and a microscopic solvation model of the solvent reorganization energy and the reaction free energy.« less

Volume phase holographic grating used for beams combination of RGB primary colors

NASA Astrophysics Data System (ADS)

Liu, Hui; Zhang, Xizhao; Tang, Minxue

2013-12-01

Volume phase holographic grating (VPHG) has the characteristics of high diffraction efficiency, high signal to noise ratio, high wavelength and angular selectivity, low scattering , low absorption and low cost. It has been widely used in high resolution spectrometer, wavelength division multiplexing and pulse compression technique. In this paper, a novel kind of RGB primary colors beams combiner which is consisted of a transmission VPHG and a reflection VPHG as core components is proposed. The design idea of the element is described in detail. Based on the principle of VPHG, the rigorous coupled wave analysis (RCWA) and Kogelnik's coupled wave theory, diffraction properties of the transmission and reflection VPHG are studied theoretically. As an example, three primary colors at wavelengths of 632.8nm, 532nm and 476.5nm are taken into account. Dichromated gelatin (DCG) is used as the holographic recording material. The grating parameters are determined by the Bragg conditions. The TE and TM wave diffraction efficiency, the wavelength selectivity and the angular selectivity of the transmission and reflection VPHG are calculated and optimized by setting the amplitude of the index modulation (Δn) and the thickness of the gelatin layer (d) by applying Kogelnik's coupled wave theory and G-solver software, respectively. The theoretical calculating results give guidance for further manufacture of the element.

Interpolation of Superconducting Gravity Observations Using Least-Squares Collocation Method

NASA Astrophysics Data System (ADS)

Habel, Branislav; Janak, Juraj

2014-05-01

A pre-processing of the gravity data measured by superconducting gravimeter involves removing of spikes, offsets and gaps. Their presence in observations can limit the data analysis and degrades the quality of obtained results. Short data gaps are filling by theoretical signal in order to get continuous records of gravity. It requires the accurate tidal model and eventually atmospheric pressure at the observed site. The poster presents a design of algorithm for interpolation of gravity observations with a sampling rate of 1 min. Novel approach is based on least-squares collocation which combines adjustment of trend parameters, filtering of noise and prediction. It allows the interpolation of missing data up to a few hours without necessity of any other information. Appropriate parameters for covariance function are found using a Bayes' theorem by modified optimization process. Accuracy of method is improved by the rejection of outliers before interpolation. For filling of longer gaps the collocation model is combined with theoretical tidal signal for the rigid Earth. Finally, the proposed method was tested on the superconducting gravity observations at several selected stations of Global Geodynamics Project. Testing demonstrates its reliability and offers results comparable with the standard approach implemented in ETERNA software package without necessity of an accurate tidal model.

Computing UV/vis spectra using a combined molecular dynamics and quantum chemistry approach: bis-triazin-pyridine (BTP) ligands studied in solution.

PubMed

Höfener, Sebastian; Trumm, Michael; Koke, Carsten; Heuser, Johannes; Ekström, Ulf; Skerencak-Frech, Andrej; Schimmelpfennig, Bernd; Panak, Petra J

2016-03-21

We report a combined computational and experimental study to investigate the UV/vis spectra of 2,6-bis(5,6-dialkyl-1,2,4-triazin-3-yl)pyridine (BTP) ligands in solution. In order to study molecules in solution using theoretical methods, force-field parameters for the ligand-water interaction are adjusted to ab initio quantum chemical calculations. Based on these parameters, molecular dynamics (MD) simulations are carried out from which snapshots are extracted as input to quantum chemical excitation-energy calculations to obtain UV/vis spectra of BTP ligands in solution using time-dependent density functional theory (TDDFT) employing the Tamm-Dancoff approximation (TDA). The range-separated CAM-B3LYP functional is used to avoid large errors for charge-transfer states occurring in the electronic spectra. In order to study environment effects with theoretical methods, the frozen-density embedding scheme is applied. This computational procedure allows to obtain electronic spectra calculated at the (range-separated) DFT level of theory in solution, revealing solvatochromic shifts upon solvation of up to about 0.6 eV. Comparison to experimental data shows a significantly improved agreement compared to vacuum calculations and enables the analysis of relevant excitations for the line shape in solution.

Determination and prediction of the magnetic anisotropy of Mn ions.

PubMed

Duboc, Carole

2016-10-24

This tutorial is dedicated to the investigation of magnetic anisotropy using both electron paramagnetic resonance (EPR) spectroscopy for its experimental determination and quantum chemistry for its theoretical prediction. Such an approach could lead to the definition of magneto-structural correlation essential for the rational design of complexes with targeted magnetic properties or for the identification of unknown reactive metallic species involved in catalysis. To illustrate this combined approach the high spin Mn II , Mn III and Mn IV ions have been taken as specific examples. The first part deals with the analysis of the EPR experiments as a function of the ions under investigation and the conditions of the measurements, specifically: (i) EPR spectra recorded under high vs. low frequency conditions with respect to magnetic anisotropy, (ii) EPR spectra of non-integer (Kramers) vs. integer (non-Kramers) spin states and (iii) mono- vs. multi-frequency EPR spectra. In the second part, two main quantum chemical approaches, which have proven their capability to predict magnetic anisotropy, are described. More importantly, these calculations give access to the different contributions of zero field splitting, key information for the full understanding of magnetic anisotropy. The last part demonstrates that such a combined experimental and theoretical approach allows for the definition of magneto-structural correlations.

Molecular structure, spectroscopic studies, and coppersbnd oxygen bond strength of α-methyl and α-ethyl derivatives of copper (II) acetylacetonate; Experimental and theoretical approach

NASA Astrophysics Data System (ADS)

Seyedkatouli, Seyedabdollah; Vakili, Mohammad; Tayyari, Sayyed Faramarz; Afzali, Raheleh

2018-05-01

This paper presents a combined experimental and theoretical study on the Cusbnd O bond strength of copper (II) α-methylacetylacetonate, Cu(3-Meacac)2, and copper (II) α-ethylacetylacetonate, Cu(3-Etacac)2, complexes in comparison to that in copper (II) acetylacetonate, Cu(acac)2. For this purpose, the molecular structure, UV spectra, and complete vibrational assignment of target molecules were investigated by DFT, Natural Bond Orbital (NBO) theory, and Atoms-in-Molecules (AIM) analysis at the B3LYP/6-311G* level of theory. The mentioned results are compared with those in Cu(acac)2. Fourier transform-Raman, IR, and UV spectra of these complexes have been also recorded. A complete assignment of the observed band frequencies has been done. All theoretical and experimental spectroscopic results are consisting with a stronger metal-oxygen bond in Cu(3-Meacac)2 and Cu(3-Etacac)2 complexes compared with Cu(acac)2. In addition, these results confirm that there is no significant difference between the Cusbnd O bond strength of the Cu(3-Meacac)2 and Cu(3-Etacac)2 complexes.

Probing microhydration effect on the electronic structure of the GFP chromophore anion. Photoelectron spectroscopy and theoretical investigations

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

Bhaskaran-Nair, Kiran; Valiev, Marat; Deng, Shihu

2015-12-14

The photophysics of Green Fluorescent Protein (GFP) chromophore is critically dependent on its local structure and on its environment. Despite extensive experimental and computational studies, there remain many open questions regarding the key fundamental variables that govern this process. One outstanding problem is the role of autoionization as a possible relaxation pathway of the excited state under different environmental conditions. This issue is considered in our work through combined experimental and theoretical studies of microsolvated clusters of the deprotonated p-hydroxybenzylidene-2,3-dimethylimidazolinone anion (HBDI⁻), an analog of GFP chromophore. Through selective generation of microsolvated structures of predetermined size and subsequent analysis ofmore » experimental photoelectron spectra by high level ab-initio methods we are able to precisely identify the structure of the system, establish the accuracy of theoretical data, and provide reliable description of auto-ionization process as a function of hydrogen-bonding environment. Our study clearly illustrates the first few water molecules progressively stabilize the excited state of the chromophore anion against the autodetached neutral state, which should be an important trait for crystallographic water molecules in GFPs that has not been fully explored to date.« less

Probing microhydration effect on the electronic structure of the GFP chromophore anion: Photoelectron spectroscopy and theoretical investigations

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

Bhaskaran-Nair, Kiran; Shelton, William A.; Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803

2015-12-14

The photophysics of the Green Fluorescent Protein (GFP) chromophore is critically dependent on its local structure and on its environment. Despite extensive experimental and computational studies, there remain many open questions regarding the key fundamental variables that govern this process. One outstanding problem is the role of autoionization as a possible relaxation pathway of the excited state under different environmental conditions. This issue is considered in our work through combined experimental and theoretical studies of microsolvated clusters of the deprotonated p-hydroxybenzylidene-2,3-dimethylimidazolinone anion (HBDI{sup −}), an analog of the GFP chromophore. Through selective generation of microsolvated structures of predetermined size andmore » subsequent analysis of experimental photoelectron spectra by high level ab initio methods, we are able to precisely identify the structure of the system, establish the accuracy of theoretical data, and provide reliable description of auto-ionization process as a function of hydrogen-bonding environment. Our study clearly illustrates the first few water molecules progressively stabilize the excited state of the chromophore anion against the autodetached neutral state, which should be an important trait for crystallographic water molecules in GFPs that has not been fully explored to date.« less

The dynamic deformation of a layered viscoelastic medium under surface excitation

NASA Astrophysics Data System (ADS)

Aglyamov, Salavat R.; Wang, Shang; Karpiouk, Andrei B.; Li, Jiasong; Twa, Michael; Emelianov, Stanislav Y.; Larin, Kirill V.

2015-06-01

In this study the dynamic behavior of a layered viscoelastic medium in response to the harmonic and impulsive acoustic radiation force applied to its surface was investigated both theoretically and experimentally. An analytical solution for a layered viscoelastic compressible medium in frequency and time domains was obtained using the Hankel transform. A special incompressible case was considered to model soft biological tissues. To verify our theoretical model, experiments were performed using tissue-like gel-based phantoms with varying mechanical properties. A 3.5 MHz single-element focused ultrasound transducer was used to apply the radiation force at the surface of the phantoms. A phase-sensitive optical coherence tomography system was used to track the displacements of the phantom surface. Theoretically predicted displacements were compared with experimental measurements. The role of the depth dependence of the elastic properties of a medium in its response to an acoustic pulse at the surface was studied. It was shown that the low-frequency vibrations at the surface are more sensitive to the deep layers than high-frequency ones. Therefore, the proposed model in combination with spectral analysis can be used to evaluate depth-dependent distribution of the mechanical properties based on the measurements of the surface deformation.

Defending Against Advanced Persistent Threats Using Game-Theory.

PubMed

Rass, Stefan; König, Sandra; Schauer, Stefan

2017-01-01

Advanced persistent threats (APT) combine a variety of different attack forms ranging from social engineering to technical exploits. The diversity and usual stealthiness of APT turns them into a central problem of contemporary practical system security, since information on attacks, the current system status or the attacker's incentives is often vague, uncertain and in many cases even unavailable. Game theory is a natural approach to model the conflict between the attacker and the defender, and this work investigates a generalized class of matrix games as a risk mitigation tool for an advanced persistent threat (APT) defense. Unlike standard game and decision theory, our model is tailored to capture and handle the full uncertainty that is immanent to APTs, such as disagreement among qualitative expert risk assessments, unknown adversarial incentives and uncertainty about the current system state (in terms of how deeply the attacker may have penetrated into the system's protective shells already). Practically, game-theoretic APT models can be derived straightforwardly from topological vulnerability analysis, together with risk assessments as they are done in common risk management standards like the ISO 31000 family. Theoretically, these models come with different properties than classical game theoretic models, whose technical solution presented in this work may be of independent interest.

Theoretical Chemistry Comes Alive: Full Partner with Experiment.

ERIC Educational Resources Information Center

Goddard, William A., III

1985-01-01

The expected thrust for theoretical chemistry in the next decade will be to combine knowledge of fundamental chemical steps/interactions with advances in chemical dynamics, irreversible statistical mechanics, and computer technology to produce simulations of chemical systems with reaction site competition. A sample simulation (using the enzyme…

Adding a Systemic Touch to Rational-Emotive Therapy for Families.

ERIC Educational Resources Information Center

Russell, Todd T.; Morrill, Correen M.

1989-01-01

Proposes a theoretical and practical hybrid model for family counseling based on integrating the rational-emotive and family systems approach. Notes that these combined approaches offer the counselor a systematic theoretical structure for conceptualizing family dysfunction, from which additional strategies for changing inappropriate belief systems…

Dual Processes in Decision Making and Developmental Neuroscience: A Fuzzy-Trace Model.

PubMed

Reyna, Valerie F; Brainerd, Charles J

2011-09-01

From Piaget to the present, traditional and dual-process theories have predicted improvement in reasoning from childhood to adulthood, and improvement has been observed. However, developmental reversals-that reasoning biases emerge with development -have also been observed in a growing list of paradigms. We explain how fuzzy-trace theory predicts both improvement and developmental reversals in reasoning and decision making. Drawing on research on logical and quantitative reasoning, as well as on risky decision making in the laboratory and in life, we illustrate how the same small set of theoretical principles apply to typical neurodevelopment, encompassing childhood, adolescence, and adulthood, and to neurological conditions such as autism and Alzheimer's disease. For example, framing effects-that risk preferences shift when the same decisions are phrases in terms of gains versus losses-emerge in early adolescence as gist-based intuition develops. In autistic individuals, who rely less on gist-based intuition and more on verbatim-based analysis, framing biases are attenuated (i.e., they outperform typically developing control subjects). In adults, simple manipulations based on fuzzy-trace theory can make framing effects appear and disappear depending on whether gist-based intuition or verbatim-based analysis is induced. These theoretical principles are summarized and integrated in a new mathematical model that specifies how dual modes of reasoning combine to produce predictable variability in performance. In particular, we show how the most popular and extensively studied model of decision making-prospect theory-can be derived from fuzzy-trace theory by combining analytical (verbatim-based) and intuitive (gist-based) processes.

Incorporation of quality updates for JPSS CGS Products

NASA Astrophysics Data System (ADS)

Cochran, S.; Grant, K. D.; Ibrahim, W.; Brueske, K. F.; Smit, P.

2016-12-01

NOAA's next-generation environmental satellite, the Joint Polar Satellite System (JPSS) replaces the current Polar-orbiting Operational Environmental Satellites (POES). JPSS satellites carry sensors which collect meteorological, oceanographic, climatological, and solar-geophysical observations of the earth, atmosphere, and space. The first JPSS satellite was launched in 2011 and is currently NOAA's primary operational polar satellite. The JPSS ground system is the Common Ground System (CGS), and provides command, control, and communications (C3) and data processing (DP). A multi-mission system, CGS provides combinations of C3/DP for numerous NASA, NOAA, DoD, and international missions. In preparation for the next JPSS satellite, CGS improved its multi-mission capabilities to enhance mission operations for larger constellations of earth observing satellites with the added benefit of streamlining mission operations for other NOAA missions. This paper will discuss both the theoretical basis and the actual practices used to date to identify, test and incorporate algorithm updates into the CGS processing baseline. To provide a basis for this support, Raytheon developed a theoretical analysis framework, and the application of derived engineering processes, for the maintenance of consistency and integrity of remote sensing operational algorithm outputs. The framework is an abstraction of the operationalization of the science-grade algorithm (Sci2Ops) process used throughout the JPSS program. By combining software and systems engineering controls, manufacturing disciplines to detect and reduce defects, and a standard process to control analysis, an environment to maintain operational algorithm maturity is achieved. Results of the use of this approach to implement algorithm changes into operations will also be detailed.

Methods and Tools for Product Quality Maintenance in JPSS CGS

NASA Astrophysics Data System (ADS)

Cochran, S.; Smit, P.; Grant, K. D.; Jamilkowski, M. L.

2015-12-01

NOAA's next-generation environmental satellite, the Joint Polar Satellite System (JPSS) replaces the current Polar-orbiting Operational Environmental Satellites (POES). JPSS satellites carry sensors which collect meteorological, oceanographic, climatological, and solar-geophysical observations of the earth, atmosphere, and space. The first JPSS satellite was launched in 2011 and is currently NOAA's primary operational polar satellite. The JPSS ground system is the Common Ground System (CGS), and provides command, control, and communications (C3) and data processing (DP). A multi-mission system, CGS provides combinations of C3/DP for numerous NASA, NOAA, DoD, and international missions. In preparation for the next JPSS satellite, CGS improved its multi-mission capabilities to enhance mission operations for larger constellations of earth observing satellites with the added benefit of streamlining mission operations for other NOAA missions. This paper will discuss both the theoretical basis and the actual practices used to date to identify, test and incorporate algorithm updates into the CGS processing baseline. To provide a basis for this support, Raytheon developed a theoretical analysis framework, and the application of derived engineering processes, for the maintenance of consistency and integrity of remote sensing operational algorithm outputs. The framework is an abstraction of the operationalization of the science-grade algorithm (Sci2Ops) process used throughout the JPSS program. By combining software and systems engineering controls, manufacturing disciplines to detect and reduce defects, and a standard process to control analysis, an environment to maintain operational algorithm maturity is achieved. Results of the use of this approach to implement algorithm changes into operations will also be detailed.

Dual Processes in Decision Making and Developmental Neuroscience: A Fuzzy-Trace Model

PubMed Central

Reyna, Valerie F.; Brainerd, Charles J.

2011-01-01

From Piaget to the present, traditional and dual-process theories have predicted improvement in reasoning from childhood to adulthood, and improvement has been observed. However, developmental reversals—that reasoning biases emerge with development —have also been observed in a growing list of paradigms. We explain how fuzzy-trace theory predicts both improvement and developmental reversals in reasoning and decision making. Drawing on research on logical and quantitative reasoning, as well as on risky decision making in the laboratory and in life, we illustrate how the same small set of theoretical principles apply to typical neurodevelopment, encompassing childhood, adolescence, and adulthood, and to neurological conditions such as autism and Alzheimer's disease. For example, framing effects—that risk preferences shift when the same decisions are phrases in terms of gains versus losses—emerge in early adolescence as gist-based intuition develops. In autistic individuals, who rely less on gist-based intuition and more on verbatim-based analysis, framing biases are attenuated (i.e., they outperform typically developing control subjects). In adults, simple manipulations based on fuzzy-trace theory can make framing effects appear and disappear depending on whether gist-based intuition or verbatim-based analysis is induced. These theoretical principles are summarized and integrated in a new mathematical model that specifies how dual modes of reasoning combine to produce predictable variability in performance. In particular, we show how the most popular and extensively studied model of decision making—prospect theory—can be derived from fuzzy-trace theory by combining analytical (verbatim-based) and intuitive (gist-based) processes. PMID:22096268

Nursing-sensitive indicators: a concept analysis

PubMed Central

Heslop, Liza; Lu, Sai

2014-01-01

Aim To report a concept analysis of nursing-sensitive indicators within the applied context of the acute care setting. Background The concept of ‘nursing sensitive indicators’ is valuable to elaborate nursing care performance. The conceptual foundation, theoretical role, meaning, use and interpretation of the concept tend to differ. The elusiveness of the concept and the ambiguity of its attributes may have hindered research efforts to advance its application in practice. Design Concept analysis. Data sources Using ‘clinical indicators’ or ‘quality of nursing care’ as subject headings and incorporating keyword combinations of ‘acute care’ and ‘nurs*’, CINAHL and MEDLINE with full text in EBSCOhost databases were searched for English language journal articles published between 2000–2012. Only primary research articles were selected. Methods A hybrid approach was undertaken, incorporating traditional strategies as per Walker and Avant and a conceptual matrix based on Holzemer's Outcomes Model for Health Care Research. Results The analysis revealed two main attributes of nursing-sensitive indicators. Structural attributes related to health service operation included: hours of nursing care per patient day, nurse staffing. Outcome attributes related to patient care included: the prevalence of pressure ulcer, falls and falls with injury, nosocomial selective infection and patient/family satisfaction with nursing care. Conclusion This concept analysis may be used as a basis to advance understandings of the theoretical structures that underpin both research and practical application of quality dimensions of nursing care performance. PMID:25113388

Uncertainty quantification for nuclear density functional theory and information content of new measurements

DOE PAGES

McDonnell, J. D.; Schunck, N.; Higdon, D.; ...

2015-03-24

Statistical tools of uncertainty quantification can be used to assess the information content of measured observables with respect to present-day theoretical models, to estimate model errors and thereby improve predictive capability, to extrapolate beyond the regions reached by experiment, and to provide meaningful input to applications and planned measurements. To showcase new opportunities offered by such tools, we make a rigorous analysis of theoretical statistical uncertainties in nuclear density functional theory using Bayesian inference methods. By considering the recent mass measurements from the Canadian Penning Trap at Argonne National Laboratory, we demonstrate how the Bayesian analysis and a direct least-squaresmore » optimization, combined with high-performance computing, can be used to assess the information content of the new data with respect to a model based on the Skyrme energy density functional approach. Employing the posterior probability distribution computed with a Gaussian process emulator, we apply the Bayesian framework to propagate theoretical statistical uncertainties in predictions of nuclear masses, two-neutron dripline, and fission barriers. Overall, we find that the new mass measurements do not impose a constraint that is strong enough to lead to significant changes in the model parameters. In addition, the example discussed in this study sets the stage for quantifying and maximizing the impact of new measurements with respect to current modeling and guiding future experimental efforts, thus enhancing the experiment-theory cycle in the scientific method.« less

A computational perspective of vibrational and electronic analysis of potential photosensitizer 2-chlorothioxanthone

NASA Astrophysics Data System (ADS)

Ali, Narmeen; Mansha, Asim; Asim, Sadia; Zahoor, Ameer Fawad; Ghafoor, Sidra; Akbar, Muhammad Usman

2018-03-01

This paper deals with combined theoretical and experimental study of geometric, electronic and vibrational properties of 2-chlorothioxanthone (CTX) molecule which is potential photosensitizer. The FT-IR spectrum of CTX in solid phase was recorded in 4000-400 cm-1 region. The UV-Vis. absorption spectrum was also recorded in the laboratory as well as computed at DFT/B3LYP level in five different phases viz. gas, water, DMSO, acetone and ethanol. The quantum mechanics based theoretical IR and Raman spectra were also calculated for the title compound employing HF and DFT functional with 3-21G+, 6-31G+ and 6-311G+, 6-311G++ basis sets, respectively, and assignment of each vibrational frequency has been done on the basis of potential energy distribution (PED). A comparison has been made between theoretical and experimental vibrational spectra as well as for the UV-Vis. absorption spectra. The computed infra red & Raman spectra by DFT compared with experimental spectra along with reliable vibrational assignment based on PED. The calculated electronic properties, results of natural bonding orbital (NBO) analysis, charge distribution, dipole moment and energies have been reported in the paper. Bimolecular quenching of triplet state of CTX in the presence of triethylamine, 2-propanol triethylamine and diazobicyclooctane (DABCO) reflect the interactions between them. The bimolecular quenching rate constant is fastest for interaction of 3CTX in the presence of DABCO reflecting their stronger interactions.

Longitudinal modelling of theory-based depressive vulnerabilities, depression trajectories and poor outcomes post-ACS.

PubMed

Keegan, Conor; Conroy, Ronán; Doyle, Frank

2016-02-01

Depression is associated with increased mortality in patients with acute coronary syndrome (ACS). However, little is known about the theoretical causes of depression trajectories post-ACS, and whether these trajectories predict subsequent morbidity/mortality. We tested a longitudinal model of depressive vulnerabilities, trajectories and mortality. A prospective observational study of 374 ACS patients was conducted. Participants completed questionnaires on theoretical vulnerabilities (interpersonal life events, reinforcing events, cognitive distortions, and Type D personality) during hospitalisation and depression at baseline and 3, 6 and 12 months post-hospitalisation. Latent class analysis determined trajectories of depression. Path analysis was used to test relationships among vulnerabilities, depression trajectories and outcomes (combination of 1-year morbidity and 7-year mortality). Vulnerabilities independently predicted persistent and subthreshold depression trajectory categories, with effect sizes significantly highest for persistent depression. Both subthreshold and persistent depression trajectories were significant predictors of morbidity/mortality (e.g. persistent depression OR=2.4, 95% CI=1.8-3.1, relative to never depressed). Causality cannot be inferred from these associations. We had no measures of history of depression or treatments, which may affect associations. Theoretical vulnerabilities predicted depression trajectories, which in turn predicted increased morbidity/mortality, demonstrating for the first time a potential longitudinal chain of events post-ACS. This longitudinal model has important practical implications as clinicians can use vulnerability measures to identify those at most risk of poor outcomes. Copyright © 2015. Published by Elsevier B.V.

Uncertainty quantification for nuclear density functional theory and information content of new measurements

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

McDonnell, J. D.; Schunck, N.; Higdon, D.

2015-03-24

Statistical tools of uncertainty quantification can be used to assess the information content of measured observables with respect to present-day theoretical models, to estimate model errors and thereby improve predictive capability, to extrapolate beyond the regions reached by experiment, and to provide meaningful input to applications and planned measurements. To showcase new opportunities offered by such tools, we make a rigorous analysis of theoretical statistical uncertainties in nuclear density functional theory using Bayesian inference methods. By considering the recent mass measurements from the Canadian Penning Trap at Argonne National Laboratory, we demonstrate how the Bayesian analysis and a direct least-squaresmore » optimization, combined with high-performance computing, can be used to assess the information content of the new data with respect to a model based on the Skyrme energy density functional approach. Employing the posterior probability distribution computed with a Gaussian process emulator, we apply the Bayesian framework to propagate theoretical statistical uncertainties in predictions of nuclear masses, two-neutron dripline, and fission barriers. Overall, we find that the new mass measurements do not impose a constraint that is strong enough to lead to significant changes in the model parameters. As a result, the example discussed in this study sets the stage for quantifying and maximizing the impact of new measurements with respect to current modeling and guiding future experimental efforts, thus enhancing the experiment-theory cycle in the scientific method.« less

Improving Student Writing through Sentence Combining: A Literature Review. Technical Note.

ERIC Educational Resources Information Center

Lawlor, Joseph

The theoretical roots of sentence combining as a pedagogical strategy are discussed in this paper, along with recent studies of the development of written syntactic maturity. The paper examines several major sentence combining studies in detail and briefly summarizes additional relevant literature. The instructional implications of sentence…

Sparse dictionary learning for resting-state fMRI analysis

NASA Astrophysics Data System (ADS)

Lee, Kangjoo; Han, Paul Kyu; Ye, Jong Chul

2011-09-01

Recently, there has been increased interest in the usage of neuroimaging techniques to investigate what happens in the brain at rest. Functional imaging studies have revealed that the default-mode network activity is disrupted in Alzheimer's disease (AD). However, there is no consensus, as yet, on the choice of analysis method for the application of resting-state analysis for disease classification. This paper proposes a novel compressed sensing based resting-state fMRI analysis tool called Sparse-SPM. As the brain's functional systems has shown to have features of complex networks according to graph theoretical analysis, we apply a graph model to represent a sparse combination of information flows in complex network perspectives. In particular, a new concept of spatially adaptive design matrix has been proposed by implementing sparse dictionary learning based on sparsity. The proposed approach shows better performance compared to other conventional methods, such as independent component analysis (ICA) and seed-based approach, in classifying the AD patients from normal using resting-state analysis.

Bacterial responses to antibiotics and their combinations.

PubMed

Mitosch, Karin; Bollenbach, Tobias

2014-12-01

Antibiotics affect bacterial cell physiology at many levels. Rather than just compensating for the direct cellular defects caused by the drug, bacteria respond to antibiotics by changing their morphology, macromolecular composition, metabolism, gene expression and possibly even their mutation rate. Inevitably, these processes affect each other, resulting in a complex response with changes in the expression of numerous genes. Genome-wide approaches can thus help in gaining a comprehensive understanding of bacterial responses to antibiotics. In addition, a combination of experimental and theoretical approaches is needed for identifying general principles that underlie these responses. Here, we review recent progress in our understanding of bacterial responses to antibiotics and their combinations, focusing on effects at the levels of growth rate and gene expression. We concentrate on studies performed in controlled laboratory conditions, which combine promising experimental techniques with quantitative data analysis and mathematical modeling. While these basic research approaches are not immediately applicable in the clinic, uncovering the principles and mechanisms underlying bacterial responses to antibiotics may, in the long term, contribute to the development of new treatment strategies to cope with and prevent the rise of resistant pathogenic bacteria.

Collaborative Study for Analysis of High Resolution Infrared Atmospheric Spectra Between NASA Langley Research Center and the University of Denver

NASA Technical Reports Server (NTRS)

Goldman, A.

2002-01-01

The Langley-D.U. collaboration on the analysis of high resolultion infrared atmospheric spectra covered a number of important studies of trace gases identification and quantification from field spectra, and spectral line parameters analysis. The collaborative work included: 1) Quantification and monitoring of trace gases from ground-based spectra available from various locations and seasons and from balloon flights; 2) Identification and preliminary quantification of several isotopic species, including oxygen and Sulfur isotopes; 3) Search for new species on the available spectra, including the use of selective coadding of ground-based spectra for high signal to noise; 4) Update of spectroscopic line parameters, by combining laboratory and atmospheric spectra with theoretical spectroscopy methods; 5) Study of trends and correlations of atmosphere trace constituents; and 6) Algorithms developments, retrievals intercomparisons and automatization of the analysis of NDSC spectra, for both column amounts and vertical profiles.

Some Considerations Necessary for a Viable Theory of Human Memory.

ERIC Educational Resources Information Center

Sietsema, Douglas J.

Empirical research is reviewed in the area of cognitive psychology pertaining to models of human memory. Research evidence and theoretical considerations are combined to develop guidelines for future theory development related to the human memory. The following theoretical constructs and variables are discussed: (1) storage versus process…

Library Hospitality: Some Preliminary Considerations

ERIC Educational Resources Information Center

Johnson, Eric D. M.; Kazmer, Michelle M.

2011-01-01

Library scholars and practitioners have frequently reflected on the various factors that in combination make up a hospitable library, but there has been little theoretical synthesis of the notion of the library as a place of hospitality. The hospitality industry provides a rich vein of theoretical material from which to draw definitions of…

3D measurement using combined Gray code and dual-frequency phase-shifting approach

NASA Astrophysics Data System (ADS)

Yu, Shuang; Zhang, Jing; Yu, Xiaoyang; Sun, Xiaoming; Wu, Haibin; Liu, Xin

2018-04-01

The combined Gray code and phase-shifting approach is a commonly used 3D measurement technique. In this technique, an error that equals integer multiples of the phase-shifted fringe period, i.e. period jump error, often exists in the absolute analog code, which can lead to gross measurement errors. To overcome this problem, the present paper proposes 3D measurement using a combined Gray code and dual-frequency phase-shifting approach. Based on 3D measurement using the combined Gray code and phase-shifting approach, one set of low-frequency phase-shifted fringe patterns with an odd-numbered multiple of the original phase-shifted fringe period is added. Thus, the absolute analog code measured value can be obtained by the combined Gray code and phase-shifting approach, and the low-frequency absolute analog code measured value can also be obtained by adding low-frequency phase-shifted fringe patterns. Then, the corrected absolute analog code measured value can be obtained by correcting the former by the latter, and the period jump errors can be eliminated, resulting in reliable analog code unwrapping. For the proposed approach, we established its measurement model, analyzed its measurement principle, expounded the mechanism of eliminating period jump errors by error analysis, and determined its applicable conditions. Theoretical analysis and experimental results show that the proposed approach can effectively eliminate period jump errors, reliably perform analog code unwrapping, and improve the measurement accuracy.

Molecular electron recollision dynamics in intense circularly polarized laser pulses

NASA Astrophysics Data System (ADS)

Bandrauk, André D.; Yuan, Kai-Jun

2018-04-01

Extreme UV and x-ray table top light sources based on high-order harmonic generation (HHG) are focused now on circular polarization for the generation of circularly polarized attosecond pulses as new tools for controlling electron dynamics, such as charge transfer and migration and the generation of attosecond quantum electron currents for ultrafast magneto-optics. A fundamental electron dynamical process in HHG is laser induced electron recollision with the parent ion, well established theoretically and experimentally for linear polarization. We discuss molecular electron recollision dynamics in circular polarization by theoretical analysis and numerical simulation. The control of the polarization of HHG with circularly polarized ionizing pulses is examined and it is shown that bichromatic circularly polarized pulses enhance recollision dynamics, rendering HHG more efficient, especially in molecules because of their nonspherical symmetry. The polarization of the harmonics is found to be dependent on the compatibility of the rotational symmetry of the net electric field created by combinations of bichromatic circularly polarized pulses with the dynamical symmetry of molecules. We show how the field and molecule symmetry influences the electron recollision trajectories by a time-frequency analysis of harmonics. The results, in principle, offer new unique controllable tools in the study of attosecond molecular electron dynamics.

Concentration analysis of breast tissue phantoms with terahertz spectroscopy

PubMed Central

Truong, Bao C. Q.; Fitzgerald, Anthony J.; Fan, Shuting; Wallace, Vincent P.

2018-01-01

Terahertz imaging has been previously shown to be capable of distinguishing normal breast tissue from its cancerous form, indicating its applicability to breast conserving surgery. The heterogeneous composition of breast tissue is among the main challenges to progressing this potential research towards a practical application. In this paper, two concentration analysis methods are proposed for analyzing phantoms mimicking breast tissue. The dielectric properties and the double Debye parameters were used to determine the phantom composition. The first method is wholly based on the conventional effective medium theory while the second one combines this theoretical model with empirical polynomial models. Through assessing the accuracy of these methods, their potential for application to quantifying breast tissue pathology was confirmed. PMID:29541525

Structural, spectral and NBO analysis of 3-(1-(3-hydroxypropylamino)ethylidene)chroman-2,4-dione

NASA Astrophysics Data System (ADS)

Avdović, Edina H.; Milenković, Dejan; Dimitrić-Marković, Jasmina M.; Vuković, Nenad; Trifunović, Srećko R.; Marković, Zoran

2017-11-01

The structure of the newly synthesized coumarin derivative, 3-(1-(3-hydroxypropylamino)-ethylidene)-chroman-2,4-dione, was investigated experimentally and theoretically. FTIR, 1H and 13C NMR spectroscopic methods along with the density functional theory calculations, with B3LYP functional (and with empirical dispersion corrections D3BJ) in combination with the 6-311+G(d,p) basis set, are performed in order to characterize the molecular structure and spectroscopic behavior of the investigated coumarin derivative. Molecular docking analysis was carried out in order to identify the potency of inhibition of the title molecule against human C-reactive protein. The inhibition activity was obtained for ten conformations of ligand inside protein.

A computer program for predicting nonlinear uniaxial material responses using viscoplastic models

NASA Technical Reports Server (NTRS)

Chang, T. Y.; Thompson, R. L.

1984-01-01

A computer program was developed for predicting nonlinear uniaxial material responses using viscoplastic constitutive models. Four specific models, i.e., those due to Miller, Walker, Krieg-Swearengen-Rhode, and Robinson, are included. Any other unified model is easily implemented into the program in the form of subroutines. Analysis features include stress-strain cycling, creep response, stress relaxation, thermomechanical fatigue loop, or any combination of these responses. An outline is given on the theoretical background of uniaxial constitutive models, analysis procedure, and numerical integration methods for solving the nonlinear constitutive equations. In addition, a discussion on the computer program implementation is also given. Finally, seven numerical examples are included to demonstrate the versatility of the computer program developed.

Integral criteria for large-scale multiple fingerprint solutions

NASA Astrophysics Data System (ADS)

Ushmaev, Oleg S.; Novikov, Sergey O.

2004-08-01

We propose the definition and analysis of the optimal integral similarity score criterion for large scale multmodal civil ID systems. Firstly, the general properties of score distributions for genuine and impostor matches for different systems and input devices are investigated. The empirical statistics was taken from the real biometric tests. Then we carry out the analysis of simultaneous score distributions for a number of combined biometric tests and primary for ultiple fingerprint solutions. The explicit and approximate relations for optimal integral score, which provides the least value of the FRR while the FAR is predefined, have been obtained. The results of real multiple fingerprint test show good correspondence with the theoretical results in the wide range of the False Acceptance and the False Rejection Rates.

Non-planar vibrations of slightly curved pipes conveying fluid in simple and combination parametric resonances

NASA Astrophysics Data System (ADS)

Czerwiński, Andrzej; Łuczko, Jan

2018-01-01

The paper summarises the experimental investigations and numerical simulations of non-planar parametric vibrations of a statically deformed pipe. Underpinning the theoretical analysis is a 3D dynamic model of curved pipe. The pipe motion is governed by four non-linear partial differential equations with periodically varying coefficients. The Galerkin method was applied, the shape function being that governing the beam's natural vibrations. Experiments were conducted in the range of simple and combination parametric resonances, evidencing the possibility of in-plane and out-of-plane vibrations as well as fully non-planar vibrations in the combination resonance range. It is demonstrated that sub-harmonic and quasi-periodic vibrations are likely to be excited. The method suggested allows the spatial modes to be determined basing on results registered at selected points in the pipe. Results are summarised in the form of time histories, phase trajectory plots and spectral diagrams. Dedicated video materials give us a better insight into the investigated phenomena.

Effectiveness of flipped classrooms in Chinese baccalaureate nursing education: A meta-analysis of randomized controlled trials.

PubMed

Hu, Rujun; Gao, Huiming; Ye, Yansheng; Ni, Zhihong; Jiang, Ning; Jiang, Xiaolian

2018-03-01

In recent years, the flipped classroom approach has been broadly applied to nursing courses in China. However, a systematic and quantitative assessment of the outcomes of this approach has not been conducted. The purpose of the meta-analysis is to evaluate the effectiveness of the flipped classroom pedagogy in Chinese baccalaureate nursing education. Meta-analysis of randomized controlled studies. All randomized controlled trials relevant to the use of flipped classrooms in Chinese nursing education were retrieved from the following databases from their date of inception through September 23, 2017: PubMed, EMBASE, the Cochrane Central Register of Controlled Trials, CINAHL, the China National Knowledge Infrastructure, the Wanfang Database, and the Chinese Scientific Journals Database. Search terms including "flipp*", "inverted", "classroom", and "nurs*" were used to identify potential studies. We also manually searched the reference lists of the retrieved articles to identify potentially relevant studies. Two reviewers independently assessed the eligibility of each study and extracted the data. The Cochrane risk-of-bias tool was used to evaluate the quality of the studies. RevMan (Version 5.3) was used to analyze the data. Theoretical knowledge scores and skill scores (continuous data) were synthesized using the standardized mean difference (SMD) and 95% confidence interval (CI). The statistical heterogeneity of the included studies was analyzed by calculating the I 2 statistic and applying a chi-square test. Publication bias was assessed by funnel plots. The quality of the combined results was evaluated using the Grading of Recommendations Assessment, Development and Evaluation system. Eleven randomized controlled trials published between 2015 and 2017 were selected. All the included studies had a moderate possibility of bias due to low methodological quality. The meta-analysis indicated that the theoretical knowledge scores and skill scores were significantly higher in the flipped classroom group than in the traditional lectures group (SMD=1.06, 95% CI: 0.70-1.41, P <0.001, and SMD=1.40, 95% CI: 0.46-2.34, P <0.001). There was no significant publication bias indicated in the primary analysis. Sensitivity analysis showed that the results of our meta-analysis were reliable. The evidence grades of the results regarding the theoretical knowledge and skill scores were low and very low, respectively. Flipped classroom pedagogy is more effective than traditional lectures at improving students' theoretical knowledge and skill scores. Given the limitations of the included studies, more robust randomized controlled trials are warranted in a variety of educational settings to confirm our findings. Copyright © 2017 Elsevier Ltd. All rights reserved.

Information processing and dynamics in minimally cognitive agents.

PubMed

Beer, Randall D; Williams, Paul L

2015-01-01

There has been considerable debate in the literature about the relative merits of information processing versus dynamical approaches to understanding cognitive processes. In this article, we explore the relationship between these two styles of explanation using a model agent evolved to solve a relational categorization task. Specifically, we separately analyze the operation of this agent using the mathematical tools of information theory and dynamical systems theory. Information-theoretic analysis reveals how task-relevant information flows through the system to be combined into a categorization decision. Dynamical analysis reveals the key geometrical and temporal interrelationships underlying the categorization decision. Finally, we propose a framework for directly relating these two different styles of explanation and discuss the possible implications of our analysis for some of the ongoing debates in cognitive science. Copyright © 2014 Cognitive Science Society, Inc.

Contextualizing restorative justice for hate crime.

PubMed

Gavrielides, Theo

2012-12-01

The application of restorative justice (RJ) with hate crime remains an underdeveloped field of research, policy, and practice. This article aims to advance the understanding of these two areas of inquiry: RJ and hate crime. It is known that while most hate incidents involve minor, punishable offenses, their impact can be long lasting and detrimental to victims and affected communities. The article investigates how RJ is conceptualized within the hate crime context. The findings are based on a 3-year research program, which combined theoretical analysis, literature review, and U.K.-focused field research that was carried out through a combination of qualitative methods. These included semistructured interviews with an expert sample of practitioners and policy makers as well as focus groups with young victims and offenders of hate incidents. Direct observation was also carried out with two RJ practices.

Cell and Particle Interactions and Aggregation During Electrophoretic Motion

NASA Technical Reports Server (NTRS)

Davis, Robert H.

2000-01-01

The objectives of this research were (i) to perform experiments for observing and quantifying electrophoretic aggregation, (ii) to develop a theoretical description to appropriately analyze and compare with the experimental results, (iii) to study the combined effects of electrophoretic and gravitational aggregation of large particles, and the combined effects of electrophoretic and Brownian aggregation of small particles, and (iv) to perform a preliminary design of a potential future flight experiment involving electrophoretic aggregation. Electrophoresis refers to the motion of charged particles, droplets or molecules in response to an applied electric field. Electrophoresis is commonly used for analysis and separation of biological particles or molecules. When particles have different surface charge densities or potentials, they will migrate at different velocities in an electric field. This differential migration leads to the possibility that they will collide and aggregate, thereby preventing separation.

Structural assessment of metal foam using combined NDE and FEA

NASA Astrophysics Data System (ADS)

Ghosn, Louis J.; Abdul-Aziz, Ali; Young, Philippe G.; Rauser, Richard W.

2005-05-01

Metal foams are expected to find use in structural applications where weight is of particular concern, such as space vehicles, rotorcraft blades, car bodies or portable electronic devices. The obvious structural application of metal foam is for light weight sandwich panels, made up of thin solid face sheets and a metallic foam core. The stiffness of the sandwich structure is increased by separating the two face sheets by a light weight foam core. The resulting high-stiffness structure is lighter than that constructed only out of the solid metal material. Since the face sheets carry the applied in-plane and bending loads, the sandwich architecture is a viable engineering concept. However, the metal foam core must resist transverse shear loads and compressive loads while remaining integral with the face sheets. Challenges relating to the fabrication and testing of these metal foam panels remain due to some mechanical properties falling short of their theoretical potential. Theoretical mechanical properties are based on an idealized foam microstructure and assumed cell geometry. But the actual testing is performed on as fabricated foam microstructure. Hence in this study, a high fidelity finite element analysis is conducted on as fabricated metal foam microstructures, to compare the calculated mechanical properties with the idealized theory. The high fidelity geometric models for the FEA are generated using series of 2D CT scans of the foam structure to reconstruct the 3D metal foam geometry. The metal foam material is an aerospace grade precipitation hardened 17-4 PH stainless steel with high strength and high toughness. Tensile, compressive, and shear mechanical properties are deduced from the FEA model and compared with the theoretical values. The combined NDE/FEA provided insight in the variability of the mechanical properties compared to idealized theory.

Modeling and Analysis of a Combined Stress-Vibration Fiber Bragg Grating Sensor

PubMed Central

Yao, Kun; Lin, Qijing; Jiang, Zhuangde; Zhao, Na; Tian, Bian; Shi, Peng; Peng, Gang-Ding

2018-01-01

A combined stress-vibration sensor was developed to measure stress and vibration simultaneously based on fiber Bragg grating (FBG) technology. The sensor is composed of two FBGs and a stainless steel plate with a special design. The two FBGs sense vibration and stress and the sensor can realize temperature compensation by itself. The stainless steel plate can significantly increase sensitivity of vibration measurement. Theoretical analysis and Finite Element Method (FEM) were used to analyze the sensor’s working mechanism. As demonstrated with analysis, the obtained sensor has working range of 0–6000 Hz for vibration sensing and 0–100 MPa for stress sensing, respectively. The corresponding sensitivity for vibration is 0.46 pm/g and the resulted stress sensitivity is 5.94 pm/MPa, while the nonlinearity error for vibration and stress measurement is 0.77% and 1.02%, respectively. Compared to general FBGs, the vibration sensitivity of this sensor is 26.2 times higher. Therefore, the developed sensor can be used to concurrently detect vibration and stress. As this sensor has height of 1 mm and weight of 1.15 g, it is beneficial for minimization and integration. PMID:29494544

Modeling and Analysis of a Combined Stress-Vibration Fiber Bragg Grating Sensor.

PubMed

Yao, Kun; Lin, Qijing; Jiang, Zhuangde; Zhao, Na; Tian, Bian; Shi, Peng; Peng, Gang-Ding

2018-03-01

A combined stress-vibration sensor was developed to measure stress and vibration simultaneously based on fiber Bragg grating (FBG) technology. The sensor is composed of two FBGs and a stainless steel plate with a special design. The two FBGs sense vibration and stress and the sensor can realize temperature compensation by itself. The stainless steel plate can significantly increase sensitivity of vibration measurement. Theoretical analysis and Finite Element Method (FEM) were used to analyze the sensor's working mechanism. As demonstrated with analysis, the obtained sensor has working range of 0-6000 Hz for vibration sensing and 0-100 MPa for stress sensing, respectively. The corresponding sensitivity for vibration is 0.46 pm/g and the resulted stress sensitivity is 5.94 pm/MPa, while the nonlinearity error for vibration and stress measurement is 0.77% and 1.02%, respectively. Compared to general FBGs, the vibration sensitivity of this sensor is 26.2 times higher. Therefore, the developed sensor can be used to concurrently detect vibration and stress. As this sensor has height of 1 mm and weight of 1.15 g, it is beneficial for minimization and integration.

Sequence-controlled RNA self-processing: computational design, biochemical analysis, and visualization by AFM

PubMed Central

Petkovic, Sonja; Badelt, Stefan; Flamm, Christoph; Delcea, Mihaela

2015-01-01

Reversible chemistry allowing for assembly and disassembly of molecular entities is important for biological self-organization. Thus, ribozymes that support both cleavage and formation of phosphodiester bonds may have contributed to the emergence of functional diversity and increasing complexity of regulatory RNAs in early life. We have previously engineered a variant of the hairpin ribozyme that shows how ribozymes may have circularized or extended their own length by forming concatemers. Using the Vienna RNA package, we now optimized this hairpin ribozyme variant and selected four different RNA sequences that were expected to circularize more efficiently or form longer concatemers upon transcription. (Two-dimensional) PAGE analysis confirms that (i) all four selected ribozymes are catalytically active and (ii) high yields of cyclic species are obtained. AFM imaging in combination with RNA structure prediction enabled us to calculate the distributions of monomers and self-concatenated dimers and trimers. Our results show that computationally optimized molecules do form reasonable amounts of trimers, which has not been observed for the original system so far, and we demonstrate that the combination of theoretical prediction, biochemical and physical analysis is a promising approach toward accurate prediction of ribozyme behavior and design of ribozymes with predefined functions. PMID:25999318

Spin Pumping in Electrodynamically Coupled Magnon-Photon Systems.

PubMed

Bai, Lihui; Harder, M; Chen, Y P; Fan, X; Xiao, J Q; Hu, C-M

2015-06-05

We use electrical detection, in combination with microwave transmission, to investigate both resonant and nonresonant magnon-photon coupling at room temperature. Spin pumping in a dynamically coupled magnon-photon system is found to be distinctly different from previous experiments. Characteristic coupling features such as modes anticrossing, linewidth evolution, peculiar line shape, and resonance broadening are systematically measured and consistently analyzed by a theoretical model set on the foundation of classical electrodynamic coupling. Our experimental and theoretical approach paves the way for pursuing microwave coherent manipulation of pure spin current via the combination of spin pumping and magnon-photon coupling.

Compound analysis via graph kernels incorporating chirality.

PubMed

Brown, J B; Urata, Takashi; Tamura, Takeyuki; Arai, Midori A; Kawabata, Takeo; Akutsu, Tatsuya

2010-12-01

High accuracy is paramount when predicting biochemical characteristics using Quantitative Structural-Property Relationships (QSPRs). Although existing graph-theoretic kernel methods combined with machine learning techniques are efficient for QSPR model construction, they cannot distinguish topologically identical chiral compounds which often exhibit different biological characteristics. In this paper, we propose a new method that extends the recently developed tree pattern graph kernel to accommodate stereoisomers. We show that Support Vector Regression (SVR) with a chiral graph kernel is useful for target property prediction by demonstrating its application to a set of human vitamin D receptor ligands currently under consideration for their potential anti-cancer effects.

A new discriminative kernel from probabilistic models.

PubMed

Tsuda, Koji; Kawanabe, Motoaki; Rätsch, Gunnar; Sonnenburg, Sören; Müller, Klaus-Robert

2002-10-01

Recently, Jaakkola and Haussler (1999) proposed a method for constructing kernel functions from probabilistic models. Their so-called Fisher kernel has been combined with discriminative classifiers such as support vector machines and applied successfully in, for example, DNA and protein analysis. Whereas the Fisher kernel is calculated from the marginal log-likelihood, we propose the TOP kernel derived; from tangent vectors of posterior log-odds. Furthermore, we develop a theoretical framework on feature extractors from probabilistic models and use it for analyzing the TOP kernel. In experiments, our new discriminative TOP kernel compares favorably to the Fisher kernel.

Summary and Analysis of Horizontal-Tail Contribution to Longitudinal Stability of Swept-Wing Airplanes at Low Speeds

NASA Technical Reports Server (NTRS)

Neely, Robert H.; Griner, Roland F.

1959-01-01

Air-flow characteristics behind wings and wing-body combinations are described and are related to the downwash at specific tall locations for unseparated and separated flow conditions. The effects of various parameters and control devices on the air-flow characteristics and tail contribution are analyzed and demonstrated. An attempt has been made to summarize certain data by empirical correlation or theoretical means in a form useful for design. The experimental data herein were obtained mostly at Reynolds numbers greater than 4 x 10(exp 6) and at Mach numbers less than 0.25.

Geometric Speckle Reduction.

DTIC Science & Technology

1986-10-01

F.G 17/9 lolllllllllamm EEEEEEEEEE-iEEEEEEEJWL iLLL/ E Ijill 1 0 L2.2 r3 IIj _ 11111 128 4ROCOPY RESOLUTION TEST CHART MATONAL SUREAU Ot %TANDAa!M 1%3-A...convex combination of the smoothed local maxi- mum and the global maximum G; g(m,n) E . g1 (m + j, n + k)b(j, k) + (1 - B)G, (3) Jii < N Ik < N 9 L...Vol. 43, S.G. Tyan, Berlin, Springer- VeTa , 1981. 14 Ir f.v S--RIM 26. N.C. Gallagher, Jr. and G.L. Wise, "A Theoretical Analysis of the Properties

First principle investigation of structural and optical properties of cubic titanium dioxide

NASA Astrophysics Data System (ADS)

Dash, Debashish; Chaudhury, Saurabh; Tripathy, Susanta K.

2018-05-01

This paper presents an analysis of structural and optical properties of cubic titanium dioxide (TiO2) using Orthogonalzed Linear Combinations of Atomic Orbitals (OLCAO) basis set under the framework of Density Functional Theory (DFT). The structural property, specially the lattice constant `a' and the optical properties such as refractive index, extinction coefficient, and reflectivity are investigated and discussed in the energy range of 0-16 eV. Further, the results have compared with previous theoretical as well as with experimental results. It was found that DFT based simulation results are approximation to experimental results.

Tandem rhodium catalysis:Exploiting sulfoxides for asymmetric transition-metal catalysis

PubMed Central

Kou, K. G. M.

2015-01-01

Sulfoxides are uncommon substrates for transition-metal catalysis due to their propensity to inhibit catalyst turnover. In a collaborative effort with Ken Houk, we developed the first dynamic kinetic resolution (DKR) of allylic sulfoxides using asymmetric rhodium-catalyzed hydrogenation. Detailed mechanistic analysis of this transformation using both experimental and theoretical methods revealed rhodium to be a tandem catalyst that promoted both hydrogenation of the alkene and racemization of the allylic sulfoxide. Using a combination of deuterium labelling and DFT studies, a novel mode of allylic sulfoxide racemization via a Rh(III)-π-allyl intermediate was identified. PMID:25940066

A noise model for the evaluation of defect states in solar cells

PubMed Central

Landi, G.; Barone, C.; Mauro, C.; Neitzert, H. C.; Pagano, S.

2016-01-01

A theoretical model, combining trapping/detrapping and recombination mechanisms, is formulated to explain the origin of random current fluctuations in silicon-based solar cells. In this framework, the comparison between dark and photo-induced noise allows the determination of important electronic parameters of the defect states. A detailed analysis of the electric noise, at different temperatures and for different illumination levels, is reported for crystalline silicon-based solar cells, in the pristine form and after artificial degradation with high energy protons. The evolution of the dominating defect properties is studied through noise spectroscopy. PMID:27412097

How to make Raman-inactive helium visible in Raman spectra of tritium-helium gas mixtures

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

Schloesser, M.; Pakari, O.; Rupp, S.

2015-03-15

Raman spectroscopy, a powerful method for the quantitative compositional analysis of molecular gases, e.g. mixtures of hydrogen isotopologues, is not able to detect monoatomic species like helium. This deficit can be overcome by using radioluminescence emission from helium atoms induced by β-electrons from tritium decay. We present theoretical considerations and combined Raman/radioluminescence spectra. Furthermore, we discuss the linearity of the method together with validation measurements for determining the pressure dependence. Finally, we conclude how this technique can be used for samples of helium with traces of tritium, and vice versa. (authors)

High breakdown electric field in β-Ga2O3/graphene vertical barristor heterostructure

NASA Astrophysics Data System (ADS)

Yan, Xiaodong; Esqueda, Ivan S.; Ma, Jiahui; Tice, Jesse; Wang, Han

2018-01-01

In this work, we study the high critical breakdown field in β-Ga2O3 perpendicular to its (100) crystal plane using a β-Ga2O3/graphene vertical heterostructure. Measurements indicate a record breakdown field of 5.2 MV/cm perpendicular to the (100) plane that is significantly larger than the previously reported values on lateral β-Ga2O3 field-effect-transistors (FETs). This result is compared with the critical field typically measured within the (100) crystal plane, and the observed anisotropy is explained through a combined theoretical and experimental analysis.

Expanded managed care liability: what impact on employer coverage?

PubMed

Studdert, D M; Sage, W M; Gresenz, C R; Hensler, D R

1999-01-01

Policymakers are considering legislative changes that would increase managed care organizations' exposure to civil liability for withholding coverage or failing to deliver needed care. Using a combination of empirical information and theoretical analysis, we assess the likely responses of health plans and Employee Retirement Income Security Act (ERISA) plan sponsors to an expansion of liability, and we evaluate the policy impact of those moves. We conclude that the direct costs of liability are uncertain but that the prospect of litigation may have other important effects on coverage decision making, information exchange, risk contracting, and the extent of employers' involvement in health coverage.

X-ray Fluorescence Holography: Principles, Apparatus, and Applications

NASA Astrophysics Data System (ADS)

Hayashi, Kouichi; Korecki, Pawel

2018-06-01

X-ray fluorescence holography (XFH) is an atomic structure determination technique that combines the capabilities of X-ray diffraction and X-ray fluorescence spectroscopy. It provides a unique means of gaining fully three-dimensional information about the local atomic structure and lattice site positions of selected elements inside compound samples. In this work, we discuss experimental and theoretical aspects that are essential for the efficient recording and analysis of X-ray fluorescence holograms and review the most recent advances in XFH. We describe experiments performed with brilliant synchrotron radiation as well as with tabletop setups that employ conventional X-ray tubes.

The Effect of Visual Information on the Manual Approach and Landing

NASA Technical Reports Server (NTRS)

Wewerinke, P. H.

1982-01-01

The effect of visual information in combination with basic display information on the approach performance. A pre-experimental model analysis was performed in terms of the optimal control model. The resulting aircraft approach performance predictions were compared with the results of a moving base simulator program. The results illustrate that the model provides a meaningful description of the visual (scene) perception process involved in the complex (multi-variable, time varying) manual approach task with a useful predictive capability. The theoretical framework was shown to allow a straight-forward investigation of the complex interaction of a variety of task variables.

Generation and erasure of femtosecond laser-induced periodic surface structures on nanoparticle-covered silicon by a single laser pulse.

PubMed

Yang, Ming; Wu, Qiang; Chen, Zhandong; Zhang, Bin; Tang, Baiquan; Yao, Jianghong; Drevensek-Olenik, Irena; Xu, Jingjun

2014-01-15

We experimentally show that the generation and erasure of femtosecond laser-induced periodic surface structures on nanoparticle-covered silicon inducted by irradiation with a single laser pulse (800 nm, 120 fs, linear polarization) depend on the pulse fluence. We propose that this is due to competition between periodic surface structuring originating from the interference of incident light with surface plasmon polaritons and surface smoothing associated with surface melting. Experimental results are supported by theoretical analysis of transient surface modifications based on combining the two-temperature model and the Drude model.

Tandem rhodium catalysis: exploiting sulfoxides for asymmetric transition-metal catalysis.

PubMed

Kou, K G M; Dong, V M

2015-06-07

Sulfoxides are uncommon substrates for transition-metal catalysis due to their propensity to inhibit catalyst turnover. In a collaborative effort with Ken Houk, we developed the first dynamic kinetic resolution (DKR) of allylic sulfoxides using asymmetric rhodium-catalyzed hydrogenation. A detailed mechanistic analysis of this transformation using both experimental and theoretical methods revealed rhodium to be a tandem catalyst that promoted both hydrogenation of the alkene and racemization of the allylic sulfoxide. Using a combination of deuterium labelling and DFT studies, a novel mode of allylic sulfoxide racemization via a Rh(III)-π-allyl intermediate was identified.

Contextualizing Obesity and Diabetes Policy: Exploring a Nested Statistical and Constructivist Approach at the Cross-National and Subnational Government Level in the United States and Brazil

PubMed Central

Gómez, Eduardo J.

2017-01-01

Background: This article conducts a comparative national and subnational government analysis of the political, economic, and ideational constructivist contextual factors facilitating the adoption of obesity and diabetes policy. Methods: We adopt a nested analytical approach to policy analysis, which combines cross-national statistical analysis with subnational case study comparisons to examine theoretical prepositions and discover alternative contextual factors; this was combined with an ideational constructivist approach to policy-making. Results: Contrary to the existing literature, we found that with the exception of cross-national statistical differences in access to healthcare infrastructural resources, the growing burden of obesity and diabetes, rising healthcare costs and increased citizens’ knowledge had no predictive affect on the adoption of obesity and diabetes policy. We then turned to a subnational comparative analysis of the states of Mississippi in the United States and Rio Grande do Norte in Brazil to further assess the importance of infrastructural resources, at two units of analysis: the state governments versus rural municipal governments. Qualitative evidence suggests that differences in subnational healthcare infrastructural resources were insufficient for explaining policy reform processes, highlighting instead other potentially important factors, such as state-civil societal relationships and policy diffusion in Mississippi, federal policy intervention in Rio Grande do Norte, and politicians’ social construction of obesity and the resulting differences in policy roles assigned to the central government. Conclusion: We conclude by underscoring the complexity of subnational policy responses to obesity and diabetes, the importance of combining resource and constructivist analysis for better understanding the context of policy reform, while underscoring the potential lessons that the United States can learn from Brazil. PMID:29179290

Qualitative and quantitative temporal analysis of licit and illicit drugs in wastewater in Australia using liquid chromatography coupled to mass spectrometry.

PubMed

Bade, Richard; White, Jason M; Gerber, Cobus

2018-01-01

The combination of qualitative and quantitative bimonthly analysis of pharmaceuticals and illicit drugs using liquid chromatography coupled to mass spectrometry is presented. A liquid chromatography-quadrupole time of flight instrument equipped with Sequential Window Acquisition of all THeoretical fragment-ion spectra (SWATH) was used to qualitatively screen 346 compounds in influent wastewater from two wastewater treatment plants in South Australia over a 14-month period. A total of 100 compounds were confirmed and/or detected using this strategy, with 61 confirmed in all samples including antidepressants (amitriptyline, dothiepin, doxepin), antipsychotics (amisulpride, clozapine), illicit drugs (cocaine, methamphetamine, amphetamine, 3,4-methylenedioxymethamphetamine (MDMA)), and known drug adulterants (lidocaine and tetramisole). A subset of these compounds was also included in a quantitative method, analyzed on a liquid chromatography-triple quadrupole mass spectrometer. The use of illicit stimulants (methamphetamine) showed a clear decrease, levels of opioid analgesics (morphine and methadone) remained relatively stable, while the use of new psychoactive substances (methylenedioxypyrovalerone (MDPV) and Alpha PVP) varied with no visible trend. This work demonstrates the value that high-frequency sampling combined with quantitative and qualitative analysis can deliver. Graphical abstract Temporal analysis of licit and illicit drugs in South Australia.

Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling.

PubMed

Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero

2017-08-01

The possibility to determine electron-density distribution in crystals has been an enormous breakthrough, stimulated by a favourable combination of equipment for X-ray and neutron diffraction at low temperature, by the development of simplified, though accurate, electron-density models refined from the experimental data and by the progress in charge density analysis often in combination with theoretical work. Many years after the first successful charge density determination and analysis, scientists face new challenges, for example: (i) determination of the finer details of the electron-density distribution in the atomic cores, (ii) simultaneous refinement of electron charge and spin density or (iii) measuring crystals under perturbation. In this context, the possibility of obtaining experimental charge density at high pressure has recently been demonstrated [Casati et al. (2016). Nat. Commun. 7, 10901]. This paper reports on the necessities and pitfalls of this new challenge, focusing on the species syn-1,6:8,13-biscarbonyl[14]annulene. The experimental requirements, the expected data quality and data corrections are discussed in detail, including warnings about possible shortcomings. At the same time, new modelling techniques are proposed, which could enable specific information to be extracted, from the limited and less accurate observations, like the degree of localization of double bonds, which is fundamental to the scientific case under examination.

Computing the modal mass from the state space model in combined experimental-operational modal analysis

NASA Astrophysics Data System (ADS)

Cara, Javier

2016-05-01

Modal parameters comprise natural frequencies, damping ratios, modal vectors and modal masses. In a theoretic framework, these parameters are the basis for the solution of vibration problems using the theory of modal superposition. In practice, they can be computed from input-output vibration data: the usual procedure is to estimate a mathematical model from the data and then to compute the modal parameters from the estimated model. The most popular models for input-output data are based on the frequency response function, but in recent years the state space model in the time domain has become popular among researchers and practitioners of modal analysis with experimental data. In this work, the equations to compute the modal parameters from the state space model when input and output data are available (like in combined experimental-operational modal analysis) are derived in detail using invariants of the state space model: the equations needed to compute natural frequencies, damping ratios and modal vectors are well known in the operational modal analysis framework, but the equation needed to compute the modal masses has not generated much interest in technical literature. These equations are applied to both a numerical simulation and an experimental study in the last part of the work.

Papers from U.S. Department of Energy Science Undergraduate Laboratory Internship Program (SULI) 2010

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

Not Available

2011-06-22

The solvation sphere of halides in water has been investigated using a combination of extended x-ray absorption fine structure (EXAFS) and x-ray absorption near-edge structure (XANES) analysis techniques. The results have indicated that I{sup -} and Br{sup -} both have an asymmetric, 8 water molecule primary solvation spheres. These spheres are identical, with the Br{sup -} sphere about .3 {angstrom} smaller than the I{sup -} sphere. This study utilized near-edge analysis to supplement EXAFS analysis which suffers from signal dampening/broadening due to thermal noise. This paper has reported on the solvation first sphere of I{sup -} and Br{sup -} inmore » water. Using EXAFS and XANES analysis, strong models which describe the geometric configuration of water molecules coordinated to a central anion have been developed. The combination of these techniques has provided us with a more substantiated argument than relying solely on one or the other. An important finding of this study is that the size of the anion plays a smaller role than previously assumed in determining the number of coordinating water molecules. Further experimental and theoretical investigation is required to understand why the size of the anion plays a minor role in determining the number of water molecules bound.« less

Global, 4D Differential Emission Measure Analysis of EIT 17.1, 19.5 and 28.4 nm Images

NASA Astrophysics Data System (ADS)

Frazin, R. A.; Vasquez, A. M.; Kamalabadi, F.

2007-12-01

We present for the first time the results of a method that combines 3D tomography and differential emission measure (DEM) analysis to determine the 3D local differential measure (LDEM), which is a measure of the amount of plasma as a function of electron temperature within each volume element of the computation grid. The volume elements are (3 deg X 3 deg X 0.02 Rs). The input data are a time series of EUV images taken in the 17.1, 19.5 and 28.4 nm bands. The method, developed theoretically in a previous paper [Frazin et al. 2005, ApJ v. 628, p. 1070], involves a combination of solar rotational tomography (SRT) and classical differential emission measure (DEM) analysis. SRT uses solar rotation to "undo" the line-of-sight integrals, while DEM analysis determines the temperature distribution (LDEM) in each voxel. Temporal variations of the solar corona limit the applicability of SRT to structures that remain relatively stable on the two-week time scale. We show results for certain structures that were judged to be stable by watching the EIT movies. We anticipate dramatic increases in the temperature resolution of this technique with the XRT instrument.

How Do Business and Government Interact? Combining Perspectives from Economics, Political Science, Public Administration, and Practitioners

ERIC Educational Resources Information Center

O'Neill, Patrick B.; Harsell, Dana Michael

2015-01-01

The authors describe the theoretical preparation provided to students in advance of a limited-duration experiential learning experience in Washington DC in a Master's level course for students in Business or Public Administration. The students consider theoretical perspectives from economics, political science, and public administration with…

Integrating a Music Curriculum into an External Degree Program Using Computer Assisted Instruction.

ERIC Educational Resources Information Center

Brinkley, Robert C.

This paper outlines the method and theoretical basis for establishing and implementing an independent study music curriculum. The curriculum combines practical and theoretical paradigms and leads to an external degree. The computer, in direct interaction with the student, is the primary instructional tool, and the teacher is involved in indirect…

The Entertainment-Education Strategy in Sexual Assault Prevention: A Comparison of Theoretical Foundations and a Test of Effectiveness in a College Campus Setting.

PubMed

Hust, Stacey J T; Adams, Paula M; Willoughby, Jessica Fitts; Ren, Chunbo; Lei, Ming; Ran, Weina; Marett, Emily Garrigues

2017-09-01

Among the existing sexual assault prevention efforts on college campuses, few use mass communication strategies designed to simultaneously entertain and educate. Although many entertainment-education efforts are guided by social cognitive theory, other theories may be useful in entertainment-education design. Previous research has found that social cognitive theory and social norms theory can successfully influence participants' perceived norms and efficacy related to sexual assault reduction; however, whether such results can be replicated in a naturalistic setting and the extent to which the guiding theoretical foundation may influence outcomes remain unknown. We used a pre- and posttest field experiment with college students in residence halls to assess how different theoretical foundations may influence effects. Over the course of a semester, the participants viewed eight mini-magazines developed using (1) social cognitive theory, (2) social norms theory, (3) a combination of both theoretical frameworks, or (4) a control condition with no sexual assault prevention messaging. Participants in the combined content condition had greater levels of self-efficacy related to sexual assault prevention and more accurate norm perceptions. There were also effects for the mini-magazines developed with only one theoretical framework. Overall, we found that multiple theories can effectively guide entertainment-education message development.

Effects of Nurse-Led Telephone-Based Supportive Interventions for Patients With Cancer: A Meta-Analysis.

PubMed

Suh, Soon-Rim; Lee, Myung Kyung

2017-07-01

To evaluate the effects of nurse-led telephone-based supportive interventions (NTSIs) for patients with cancer.
. Electronic databases, including EMBASE®, MEDLINE, Google Scholar, 
Cochrane Library CENTRAL, ProQuest Medical Library, and CINAHL®, were searched through February 2016.
. 239 studies were identified; 16 were suitable for meta-analysis. Cochrane's risk of bias tool and the Comprehensive Meta-Analysis software were used.
. The authors performed a meta-analysis of 16 trials that met eligibility criteria. Thirteen randomized, controlled trials (RCTs) and three non-RCTs examined a total of 2,912 patients with cancer. Patients who received NTSIs were compared with those who received attentional control or usual care (no intervention).
. Telephone interventions delivered by a nurse in an oncology care setting reduced cancer symptoms with a moderate effect size (ES) (-0.33) and emotional distress with a small ES (-0.12), and improved self-care with a large ES (0.64) and health-related quality of life (HRQOL) with a small ES (0.3). Subgroup analyses indicated that the significant effects of NTSIs on cancer symptoms, emotional distress, and HRQOL were larger for studies that combined an application of a theoretical framework, had a control group given usual care, and used an RTC design.
. The findings suggest that an additional tiered evaluation that has a theoretical underpinning and high-quality methodology is required to confirm the efficacy of NTSI for adoption of specific care models.

Wave transmission approach based on modal analysis for embedded mechanical systems

NASA Astrophysics Data System (ADS)

Cretu, Nicolae; Nita, Gelu; Ioan Pop, Mihail

2013-09-01

An experimental method for determining the phase velocity in small solid samples is proposed. The method is based on measuring the resonant frequencies of a binary or ternary solid elastic system comprising the small sample of interest and a gauge material of manageable size. The wave transmission matrix of the combined system is derived and the theoretical values of its eigenvalues are used to determine the expected eigenfrequencies that, equated with the measured values, allow for the numerical estimation of the phase velocities in both materials. The known phase velocity of the gauge material is then used to asses the accuracy of the method. Using computer simulation and the experimental values for phase velocities, the theoretical values for the eigenfrequencies of the eigenmodes of the embedded elastic system are obtained, to validate the method. We conclude that the proposed experimental method may be reliably used to determine the elastic properties of small solid samples whose geometries do not allow a direct measurement of their resonant frequencies.

Statistical mechanics framework for static granular matter.

PubMed

Henkes, Silke; Chakraborty, Bulbul

2009-06-01

The physical properties of granular materials have been extensively studied in recent years. So far, however, there exists no theoretical framework which can explain the observations in a unified manner beyond the phenomenological jamming diagram. This work focuses on the case of static granular matter, where we have constructed a statistical ensemble which mirrors equilibrium statistical mechanics. This ensemble, which is based on the conservation properties of the stress tensor, is distinct from the original Edwards ensemble and applies to packings of deformable grains. We combine it with a field theoretical analysis of the packings, where the field is the Airy stress function derived from the force and torque balance conditions. In this framework, Point J characterized by a diverging stiffness of the pressure fluctuations. Separately, we present a phenomenological mean-field theory of the jamming transition, which incorporates the mean contact number as a variable. We link both approaches in the context of the marginal rigidity picture proposed by Wyart and others.

Versatile photonic microwave waveforms generation using a dual-parallel Mach-Zehnder modulator without other dispersive elements

NASA Astrophysics Data System (ADS)

Bai, Guang-Fu; Hu, Lin; Jiang, Yang; Tian, Jing; Zi, Yue-Jiao; Wu, Ting-Wei; Huang, Feng-Qin

2017-08-01

In this paper, a photonic microwave waveform generator based on a dual-parallel Mach-Zehnder modulator is proposed and experimentally demonstrated. In this reported scheme, only one radio frequency signal is used to drive the dual-parallel Mach-Zehnder modulator. Meanwhile, dispersive elements or filters are not required in the proposed scheme, which make the scheme simpler and more stable. In this way, six variables can be adjusted. Through the different combinations of these variables, basic waveforms with full duty and small duty cycle can be generated. Tunability of the generator can be achieved by adjusting the frequency of the RF signal and the optical carrier. The corresponding theoretical analysis and simulation have been conducted. With guidance of theory and simulation, proof-of-concept experiments are carried out. The basic waveforms, including Gaussian, saw-up, and saw-down waveforms, with full duty and small duty cycle are generated at the repetition rate of 2 GHz. The theoretical and simulation results agree with the experimental results very well.

Inverse Problem in Self-assembly

NASA Astrophysics Data System (ADS)

Tkachenko, Alexei

2012-02-01

By decorating colloids and nanoparticles with DNA, one can introduce highly selective key-lock interactions between them. This leads to a new class of systems and problems in soft condensed matter physics. In particular, this opens a possibility to solve inverse problem in self-assembly: how to build an arbitrary desired structure with the bottom-up approach? I will present a theoretical and computational analysis of the hierarchical strategy in attacking this problem. It involves self-assembly of particular building blocks (``octopus particles''), that in turn would assemble into the target structure. On a conceptual level, our approach combines elements of three different brands of programmable self assembly: DNA nanotechnology, nanoparticle-DNA assemblies and patchy colloids. I will discuss the general design principles, theoretical and practical limitations of this approach, and illustrate them with our simulation results. Our crucial result is that not only it is possible to design a system that has a given nanostructure as a ground state, but one can also program and optimize the kinetic pathway for its self-assembly.

Fragment size distribution statistics in dynamic fragmentation of laser shock-loaded tin

NASA Astrophysics Data System (ADS)

He, Weihua; Xin, Jianting; Zhao, Yongqiang; Chu, Genbai; Xi, Tao; Shui, Min; Lu, Feng; Gu, Yuqiu

2017-06-01

This work investigates the geometric statistics method to characterize the size distribution of tin fragments produced in the laser shock-loaded dynamic fragmentation process. In the shock experiments, the ejection of the tin sample with etched V-shape groove in the free surface are collected by the soft recovery technique. Subsequently, the produced fragments are automatically detected with the fine post-shot analysis techniques including the X-ray micro-tomography and the improved watershed method. To characterize the size distributions of the fragments, a theoretical random geometric statistics model based on Poisson mixtures is derived for dynamic heterogeneous fragmentation problem, which reveals linear combinational exponential distribution. The experimental data related to fragment size distributions of the laser shock-loaded tin sample are examined with the proposed theoretical model, and its fitting performance is compared with that of other state-of-the-art fragment size distribution models. The comparison results prove that our proposed model can provide far more reasonable fitting result for the laser shock-loaded tin.

An Open Source Tool for Game Theoretic Health Data De-Identification.

PubMed

Prasser, Fabian; Gaupp, James; Wan, Zhiyu; Xia, Weiyi; Vorobeychik, Yevgeniy; Kantarcioglu, Murat; Kuhn, Klaus; Malin, Brad

2017-01-01

Biomedical data continues to grow in quantity and quality, creating new opportunities for research and data-driven applications. To realize these activities at scale, data must be shared beyond its initial point of collection. To maintain privacy, healthcare organizations often de-identify data, but they assume worst-case adversaries, inducing high levels of data corruption. Recently, game theory has been proposed to account for the incentives of data publishers and recipients (who attempt to re-identify patients), but this perspective has been more hypothetical than practical. In this paper, we report on a new game theoretic data publication strategy and its integration into the open source software ARX. We evaluate our implementation with an analysis on the relationship between data transformation, utility, and efficiency for over 30,000 demographic records drawn from the U.S. Census Bureau. The results indicate that our implementation is scalable and can be combined with various data privacy risk and quality measures.

Theory of viscous transonic flow over airfoils at high Reynolds number

NASA Technical Reports Server (NTRS)

Melnik, R. E.; Chow, R.; Mead, H. R.

1977-01-01

This paper considers viscous flows with unseparated turbulent boundary layers over two-dimensional airfoils at transonic speeds. Conventional theoretical methods are based on boundary layer formulations which do not account for the effect of the curved wake and static pressure variations across the boundary layer in the trailing edge region. In this investigation an extended viscous theory is developed that accounts for both effects. The theory is based on a rational analysis of the strong turbulent interaction at airfoil trailing edges. The method of matched asymptotic expansions is employed to develop formal series solutions of the full Reynolds equations in the limit of Reynolds numbers tending to infinity. Procedures are developed for combining the local trailing edge solution with numerical methods for solving the full potential flow and boundary layer equations. Theoretical results indicate that conventional boundary layer methods account for only about 50% of the viscous effect on lift, the remaining contribution arising from wake curvature and normal pressure gradient effects.

Psychophysical Laws and the Superorganism.

PubMed

Reina, Andreagiovanni; Bose, Thomas; Trianni, Vito; Marshall, James A R

2018-03-12

Through theoretical analysis, we show how a superorganism may react to stimulus variations according to psychophysical laws observed in humans and other animals. We investigate an empirically-motivated honeybee house-hunting model, which describes a value-sensitive decision process over potential nest-sites, at the level of the colony. In this study, we show how colony decision time increases with the number of available nests, in agreement with the Hick-Hyman law of psychophysics, and decreases with mean nest quality, in agreement with Piéron's law. We also show that colony error rate depends on mean nest quality, and difference in quality, in agreement with Weber's law. Psychophysical laws, particularly Weber's law, have been found in diverse species, including unicellular organisms. Our theoretical results predict that superorganisms may also exhibit such behaviour, suggesting that these laws arise from fundamental mechanisms of information processing and decision-making. Finally, we propose a combined psychophysical law which unifies Hick-Hyman's law and Piéron's law, traditionally studied independently; this unified law makes predictions that can be empirically tested.

Combined use of transcranial magnetic stimulation and metal electrode implants: a theoretical assessment of safety considerations

NASA Astrophysics Data System (ADS)

Golestanirad, Laleh; Rouhani, Hossein; Elahi, Behzad; Shahim, Kamal; Chen, Robert; Mosig, Juan R.; Pollo, Claudio; Graham, Simon J.

2012-12-01

This paper provides a theoretical assessment of the safety considerations encountered in the simultaneous use of transcranial magnetic stimulation (TMS) and neurological interventions involving implanted metallic electrodes, such as electrocorticography. Metal implants are subject to magnetic forces due to fast alternating magnetic fields produced by the TMS coil. The question of whether the mechanical movement of the implants leads to irreversible damage of brain tissue is addressed by an electromagnetic simulation which quantifies the magnitude of imposed magnetic forces. The assessment is followed by a careful mechanical analysis determining the maximum tolerable force which does not cause irreversible tissue damage. Results of this investigation provide useful information on the range of TMS stimulator output powers which can be safely used in patients having metallic implants. It is shown that conventional TMS applications can be considered safe when applied on patients with typical electrode implants as the induced stress in the brain tissue remains well below the limit of tissue damage.

Multiscale Shannon's Entropy Modeling of Orientation and Distance in Steel Fiber Micro-Tomography Data.

PubMed

Chiverton, John P; Ige, Olubisi; Barnett, Stephanie J; Parry, Tony

2017-11-01

This paper is concerned with the modeling and analysis of the orientation and distance between steel fibers in X-ray micro-tomography data. The advantage of combining both orientation and separation in a model is that it helps provide a detailed understanding of how the steel fibers are arranged, which is easy to compare. The developed models are designed to summarize the randomness of the orientation distribution of the steel fibers both locally and across an entire volume based on multiscale entropy. Theoretical modeling, simulation, and application to real imaging data are shown here. The theoretical modeling of multiscale entropy for orientation includes a proof showing the final form of the multiscale taken over a linear range of scales. A series of image processing operations are also included to overcome interslice connectivity issues to help derive the statistical descriptions of the orientation distributions of the steel fibers. The results demonstrate that multiscale entropy provides unique insights into both simulated and real imaging data of steel fiber reinforced concrete.

Surface-dependent chemical equilibrium constants and capacitances for bare and 3-cyanopropyldimethylchlorosilane coated silica nanochannels.

PubMed

Andersen, Mathias Bækbo; Frey, Jared; Pennathur, Sumita; Bruus, Henrik

2011-01-01

We present a combined theoretical and experimental analysis of the solid-liquid interface of fused-silica nanofabricated channels with and without a hydrophilic 3-cyanopropyldimethylchlorosilane (cyanosilane) coating. We develop a model that relaxes the assumption that the surface parameters C(1), C(2), and pK(+) are constant and independent of surface composition. Our theoretical model consists of three parts: (i) a chemical equilibrium model of the bare or coated wall, (ii) a chemical equilibrium model of the buffered bulk electrolyte, and (iii) a self-consistent Gouy-Chapman-Stern triple-layer model of the electrochemical double layer coupling these two equilibrium models. To validate our model, we used both pH-sensitive dye-based capillary filling experiments as well as electro-osmotic current-monitoring measurements. Using our model we predict the dependence of ζ potential, surface charge density, and capillary filling length ratio on ionic strength for different surface compositions, which can be difficult to achieve otherwise. Copyright © 2010 Elsevier Inc. All rights reserved.

The spatial configuration of ordered polynucleotide chains. II. The poly(rA) helix.

PubMed Central

Olson, W K

1975-01-01

Approximate details of the spatial configuration of the ordered single-stranded poly(rA) molecule in dilute solution have been obtained in a combined theoretical analysis of base stacking and chain flexibility. Only those regularly repeating structures which fulfill the criterion of conformational flexibility (based upon all available experimental and theoretical evidence of preferred bond rotations) and which also exhibit the right-handed base stacking pattern observed in nmr investigations of poly(rA) are deemed suitable single-stranded helices. In addition, the helical geometry of the stacked structures is required to be consistent with the experimentally observed dimensions of both completely ordered and partially ordered poly(rA) chains. Only a single category of poly(rA) helices (very similar in all conformational details to the individual chains of the poly(rA) double-stranded X-ray structure) is thus obtained. Other conformationally feasible polynucleotide helices characterized simply by a parallel and overlapping base stacking arrangement are also discussed. PMID:1052529

A Bias and Variance Analysis for Multistep-Ahead Time Series Forecasting.

PubMed

Ben Taieb, Souhaib; Atiya, Amir F

2016-01-01

Multistep-ahead forecasts can either be produced recursively by iterating a one-step-ahead time series model or directly by estimating a separate model for each forecast horizon. In addition, there are other strategies; some of them combine aspects of both aforementioned concepts. In this paper, we present a comprehensive investigation into the bias and variance behavior of multistep-ahead forecasting strategies. We provide a detailed review of the different multistep-ahead strategies. Subsequently, we perform a theoretical study that derives the bias and variance for a number of forecasting strategies. Finally, we conduct a Monte Carlo experimental study that compares and evaluates the bias and variance performance of the different strategies. From the theoretical and the simulation studies, we analyze the effect of different factors, such as the forecast horizon and the time series length, on the bias and variance components, and on the different multistep-ahead strategies. Several lessons are learned, and recommendations are given concerning the advantages, disadvantages, and best conditions of use of each strategy.

The Definition, Rationale, and Effects of Thresholding in OCT Angiography.

PubMed

Cole, Emily D; Moult, Eric M; Dang, Sabin; Choi, WooJhon; Ploner, Stefan B; Lee, ByungKun; Louzada, Ricardo; Novais, Eduardo; Schottenhamml, Julia; Husvogt, Lennart; Maier, Andreas; Fujimoto, James G; Waheed, Nadia K; Duker, Jay S

2017-01-01

To examine the definition, rationale, and effects of thresholding in OCT angiography (OCTA). A theoretical description of OCTA thresholding in combination with qualitative and quantitative analysis of the effects of OCTA thresholding in eyes from a retrospective case series. Four eyes were qualitatively examined: 1 from a 27-year-old control, 1 from a 78-year-old exudative age-related macular degeneration (AMD) patient, 1 from a 58-year-old myopic patient, and 1 from a 77-year-old nonexudative AMD patient with geographic atrophy (GA). One eye from a 75-year-old nonexudative AMD patient with GA was quantitatively analyzed. A theoretical thresholding model and a qualitative and quantitative description of the dependency of OCTA on thresholding level. Due to the presence of system noise, OCTA thresholding is a necessary step in forming OCTA images; however, thresholding can complicate the relationship between blood flow and OCTA signal. Thresholding in OCTA can cause significant artifacts, which should be considered when interpreting and quantifying OCTA images.

Coupling to Tamm-plasmon-polaritons: dependence on structural parameters

NASA Astrophysics Data System (ADS)

Kumari, Anupa; Kumar, Samir; Shukla, Mukesh Kumar; Kumar, Govind; Sona Maji, Partha; Vijaya, R.; Das, Ritwick

2018-06-01

Tamm plasmon-polaritons (TPPs), formed at the interface of a plasmon-active metal and a distributed Bragg reflector (DBR), are characterized by sharp resonances in the reflection spectrum. The features of these sharp TPP resonances are primarily dictated by the structural parameters as well as by the nature of materials of the constituent DBR and metal. In the present investigation, we experimentally and theoretically analyze the role played by the DBR parameters and the metal layer thickness in determining the efficiency of TPP-mode excitation using plane waves. The findings reveal that the minimum in the reflection spectrum depicting the TPP resonance is strongly influenced by the thickness of plasmon-active metal film as well as the number of DBR unit cells. In fact, there exists an optimum combination of the geometrical parameters for achieving a maximum coupling to TPP modes. A brief theoretical analysis elucidating the underlying mechanism behind such observations is also presented so as to optimally design TPP-based architectures for different applications.

The neural representation of unexpected uncertainty during value-based decision making.

PubMed

Payzan-LeNestour, Elise; Dunne, Simon; Bossaerts, Peter; O'Doherty, John P

2013-07-10

Uncertainty is an inherent property of the environment and a central feature of models of decision-making and learning. Theoretical propositions suggest that one form, unexpected uncertainty, may be used to rapidly adapt to changes in the environment, while being influenced by two other forms: risk and estimation uncertainty. While previous studies have reported neural representations of estimation uncertainty and risk, relatively little is known about unexpected uncertainty. Here, participants performed a decision-making task while undergoing functional magnetic resonance imaging (fMRI), which, in combination with a Bayesian model-based analysis, enabled us to separately examine each form of uncertainty examined. We found representations of unexpected uncertainty in multiple cortical areas, as well as the noradrenergic brainstem nucleus locus coeruleus. Other unique cortical regions were found to encode risk, estimation uncertainty, and learning rate. Collectively, these findings support theoretical models in which several formally separable uncertainty computations determine the speed of learning. Copyright © 2013 Elsevier Inc. All rights reserved.

Combined proportional and additive residual error models in population pharmacokinetic modelling.

PubMed

Proost, Johannes H

2017-11-15

In pharmacokinetic modelling, a combined proportional and additive residual error model is often preferred over a proportional or additive residual error model. Different approaches have been proposed, but a comparison between approaches is still lacking. The theoretical background of the methods is described. Method VAR assumes that the variance of the residual error is the sum of the statistically independent proportional and additive components; this method can be coded in three ways. Method SD assumes that the standard deviation of the residual error is the sum of the proportional and additive components. Using datasets from literature and simulations based on these datasets, the methods are compared using NONMEM. The different coding of methods VAR yield identical results. Using method SD, the values of the parameters describing residual error are lower than for method VAR, but the values of the structural parameters and their inter-individual variability are hardly affected by the choice of the method. Both methods are valid approaches in combined proportional and additive residual error modelling, and selection may be based on OFV. When the result of an analysis is used for simulation purposes, it is essential that the simulation tool uses the same method as used during analysis. Copyright © 2017 Elsevier B.V. All rights reserved.

Combined effect of constant high voltage electrostatic field and variable frequency pulsed electromagnetic field on the morphology of calcium carbonate scale in circulating cooling water systems.

PubMed

Zhao, Ju-Dong; Liu, Zhi-An; Zhao, Er-Jun

2014-01-01

Research on scale inhibition is of importance to improve the heat transfer efficiency of heat exchangers. The combined effect of high voltage electrostatic and variable frequency pulsed electromagnetic fields on calcium carbonate precipitation was investigated, both theoretically and experimentally. Using energy dispersive spectrum analysis, the predominant phase was found to be CaCO(3). The formed crystal phases mainly consist of calcite and aragonite, which is, in part, verified by theory. The results indicate that the setting of water flow velocity, and high voltage electrostatic and variable frequency pulsed electromagnetic fields is very important. Favorable values of these parameters can have a significant anti-scaling effect, with 68.95% of anti-scaling ratio for scale sample 13, while unfavorable values do not affect scale inhibition, but rather promoted fouling, such as scale sample 6. By using scanning electron microscopy analysis, when the anti-scaling ratio is positive, the particle size of scale was found to become smaller than that of untreated sample and the morphology became loose. The X-ray diffraction results verify that the good combined effect favors the appearance and growth of aragonite and restrains its transition to calcite. The mechanism for scale reduction is discussed.

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.

New approach for determination of the influence of long-range order and selected ring oscillations on IR spectra in zeolites

NASA Astrophysics Data System (ADS)

Mikuła, Andrzej; Król, Magdalena; Mozgawa, Włodzimierz; Koleżyński, Andrzej

2018-04-01

Vibrational spectroscopy can be considered as one of the most important methods used for structural characterization of various porous aluminosilicate materials, including zeolites. On the other hand, vibrational spectra of zeolites are still difficult to interpret, particularly in the pseudolattice region, where bands related to ring oscillations can be observed. Using combination of theoretical and computational approach, a detailed analysis of these regions of spectra is possible; such analysis should be, however, carried out employing models with different level of complexity and simultaneously the same theory level. In this work, an attempt was made to identify ring oscillations in vibrational spectra of selected zeolite structures. A series of ab initio calculations focused on S4R, S6R, and as a novelty, 5-1 isolated clusters, as well as periodic siliceous frameworks built from those building units (ferrierite (FER), mordenite (MOR) and heulandite (HEU) type) have been carried out. Due to the hierarchical structure of zeolite frameworks it can be expected that the total envelope of the zeolite spectra should be with good accuracy a sum of the spectra of structural elements that build each zeolite framework. Based on the results of HF calculations, normal vibrations have been visualized and detailed analysis of pseudolattice range of resulting theoretical spectra have been carried out. Obtained results have been applied for interpretation of experimental spectra of selected zeolites.

Stress analysis and damage evaluation of flawed composite laminates by hybrid-numerical methods

NASA Technical Reports Server (NTRS)

Yang, Yii-Ching

1992-01-01

Structural components in flight vehicles is often inherited flaws, such as microcracks, voids, holes, and delamination. These defects will degrade structures the same as that due to damages in service, such as impact, corrosion, and erosion. It is very important to know how a structural component can be useful and survive after these flaws and damages. To understand the behavior and limitation of these structural components researchers usually do experimental tests or theoretical analyses on structures with simulated flaws. However, neither approach has been completely successful. As Durelli states that 'Seldom does one method give a complete solution, with the most efficiency'. Examples of this principle is seen in photomechanics which additional strain-gage testing can only average stresses at locations of high concentration. On the other hand, theoretical analyses including numerical analyses are implemented with simplified assumptions which may not reflect actual boundary conditions. Hybrid-Numerical methods which combine photomechanics and numerical analysis have been used to correct this inefficiency since 1950's. But its application is limited until 1970's when modern computer codes became available. In recent years, researchers have enhanced the data obtained from photoelasticity, laser speckle, holography and moire' interferometry for input of finite element analysis on metals. Nevertheless, there is only few of literature being done on composite laminates. Therefore, this research is dedicated to this highly anisotropic material.

Improved pulse laser ranging algorithm based on high speed sampling

NASA Astrophysics Data System (ADS)

Gao, Xuan-yi; Qian, Rui-hai; Zhang, Yan-mei; Li, Huan; Guo, Hai-chao; He, Shi-jie; Guo, Xiao-kang

2016-10-01

Narrow pulse laser ranging achieves long-range target detection using laser pulse with low divergent beams. Pulse laser ranging is widely used in military, industrial, civil, engineering and transportation field. In this paper, an improved narrow pulse laser ranging algorithm is studied based on the high speed sampling. Firstly, theoretical simulation models have been built and analyzed including the laser emission and pulse laser ranging algorithm. An improved pulse ranging algorithm is developed. This new algorithm combines the matched filter algorithm and the constant fraction discrimination (CFD) algorithm. After the algorithm simulation, a laser ranging hardware system is set up to implement the improved algorithm. The laser ranging hardware system includes a laser diode, a laser detector and a high sample rate data logging circuit. Subsequently, using Verilog HDL language, the improved algorithm is implemented in the FPGA chip based on fusion of the matched filter algorithm and the CFD algorithm. Finally, the laser ranging experiment is carried out to test the improved algorithm ranging performance comparing to the matched filter algorithm and the CFD algorithm using the laser ranging hardware system. The test analysis result demonstrates that the laser ranging hardware system realized the high speed processing and high speed sampling data transmission. The algorithm analysis result presents that the improved algorithm achieves 0.3m distance ranging precision. The improved algorithm analysis result meets the expected effect, which is consistent with the theoretical simulation.

Comparing methods for analysis of biomedical hyperspectral image data

NASA Astrophysics Data System (ADS)

Leavesley, Silas J.; Sweat, Brenner; Abbott, Caitlyn; Favreau, Peter F.; Annamdevula, Naga S.; Rich, Thomas C.

2017-02-01

Over the past 2 decades, hyperspectral imaging technologies have been adapted to address the need for molecule-specific identification in the biomedical imaging field. Applications have ranged from single-cell microscopy to whole-animal in vivo imaging and from basic research to clinical systems. Enabling this growth has been the availability of faster, more effective hyperspectral filtering technologies and more sensitive detectors. Hence, the potential for growth of biomedical hyperspectral imaging is high, and many hyperspectral imaging options are already commercially available. However, despite the growth in hyperspectral technologies for biomedical imaging, little work has been done to aid users of hyperspectral imaging instruments in selecting appropriate analysis algorithms. Here, we present an approach for comparing the effectiveness of spectral analysis algorithms by combining experimental image data with a theoretical "what if" scenario. This approach allows us to quantify several key outcomes that characterize a hyperspectral imaging study: linearity of sensitivity, positive detection cut-off slope, dynamic range, and false positive events. We present results of using this approach for comparing the effectiveness of several common spectral analysis algorithms for detecting weak fluorescent protein emission in the midst of strong tissue autofluorescence. Results indicate that this approach should be applicable to a very wide range of applications, allowing a quantitative assessment of the effectiveness of the combined biology, hardware, and computational analysis for detecting a specific molecular signature.

An Information-Theoretic-Cluster Visualization for Self-Organizing Maps.

PubMed

Brito da Silva, Leonardo Enzo; Wunsch, Donald C

2018-06-01

Improved data visualization will be a significant tool to enhance cluster analysis. In this paper, an information-theoretic-based method for cluster visualization using self-organizing maps (SOMs) is presented. The information-theoretic visualization (IT-vis) has the same structure as the unified distance matrix, but instead of depicting Euclidean distances between adjacent neurons, it displays the similarity between the distributions associated with adjacent neurons. Each SOM neuron has an associated subset of the data set whose cardinality controls the granularity of the IT-vis and with which the first- and second-order statistics are computed and used to estimate their probability density functions. These are used to calculate the similarity measure, based on Renyi's quadratic cross entropy and cross information potential (CIP). The introduced visualizations combine the low computational cost and kernel estimation properties of the representative CIP and the data structure representation of a single-linkage-based grouping algorithm to generate an enhanced SOM-based visualization. The visual quality of the IT-vis is assessed by comparing it with other visualization methods for several real-world and synthetic benchmark data sets. Thus, this paper also contains a significant literature survey. The experiments demonstrate the IT-vis cluster revealing capabilities, in which cluster boundaries are sharply captured. Additionally, the information-theoretic visualizations are used to perform clustering of the SOM. Compared with other methods, IT-vis of large SOMs yielded the best results in this paper, for which the quality of the final partitions was evaluated using external validity indices.

On a New Theoretical Framework for RR Lyrae Stars. II. Mid-infrared Period–Luminosity–Metallicity Relations

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

Neeley, Jillian R.; Marengo, Massimo; Trueba, Nicolas

2017-06-01

We present new theoretical period–luminosity–metallicity (PLZ) relations for RR Lyræ stars (RRLs) at Spitzer and WISE wavelengths. The PLZ relations were derived using nonlinear, time-dependent convective hydrodynamical models for a broad range of metal abundances ( Z = 0.0001–0.0198). In deriving the light curves, we tested two sets of atmospheric models and found no significant difference between the resulting mean magnitudes. We also compare our theoretical relations to empirical relations derived from RRLs in both the field and in the globular cluster M4. Our theoretical PLZ relations were combined with multi-wavelength observations to simultaneously fit the distance modulus, μ {submore » 0}, and extinction, A {sub V}, of both the individual Galactic RRL and of the cluster M4. The results for the Galactic RRL are consistent with trigonometric parallax measurements from Gaia ’ s first data release. For M4, we find a distance modulus of μ {sub 0} = 11.257 ± 0.035 mag with A {sub V}= 1.45 ± 0.12 mag, which is consistent with measurements from other distance indicators. This analysis has shown that, when considering a sample covering a range of iron abundances, the metallicity spread introduces a dispersion in the PL relation on the order of 0.13 mag. However, if this metallicity component is accounted for in a PLZ relation, the dispersion is reduced to ∼0.02 mag at mid-infrared wavelengths.« less

CSM research: Methods and application studies

NASA Technical Reports Server (NTRS)

Knight, Norman F., Jr.

1989-01-01

Computational mechanics is that discipline of applied science and engineering devoted to the study of physical phenomena by means of computational methods based on mathematical modeling and simulation, utilizing digital computers. The discipline combines theoretical and applied mechanics, approximation theory, numerical analysis, and computer science. Computational mechanics has had a major impact on engineering analysis and design. When applied to structural mechanics, the discipline is referred to herein as computational structural mechanics. Complex structures being considered by NASA for the 1990's include composite primary aircraft structures and the space station. These structures will be much more difficult to analyze than today's structures and necessitate a major upgrade in computerized structural analysis technology. NASA has initiated a research activity in structural analysis called Computational Structural Mechanics (CSM). The broad objective of the CSM activity is to develop advanced structural analysis technology that will exploit modern and emerging computers, such as those with vector and/or parallel processing capabilities. Here, the current research directions for the Methods and Application Studies Team of the Langley CSM activity are described.

A boundary element approach to optimization of active noise control sources on three-dimensional structures

NASA Technical Reports Server (NTRS)

Cunefare, K. A.; Koopmann, G. H.

1991-01-01

This paper presents the theoretical development of an approach to active noise control (ANC) applicable to three-dimensional radiators. The active noise control technique, termed ANC Optimization Analysis, is based on minimizing the total radiated power by adding secondary acoustic sources on the primary noise source. ANC Optimization Analysis determines the optimum magnitude and phase at which to drive the secondary control sources in order to achieve the best possible reduction in the total radiated power from the noise source/control source combination. For example, ANC Optimization Analysis predicts a 20 dB reduction in the total power radiated from a sphere of radius at a dimensionless wavenumber ka of 0.125, for a single control source representing 2.5 percent of the total area of the sphere. ANC Optimization Analysis is based on a boundary element formulation of the Helmholtz Integral Equation, and thus, the optimization analysis applies to a single frequency, while multiple frequencies can be treated through repeated analyses.

The SpeX Prism Library Analysis Toolkit: Design Considerations and First Results

NASA Astrophysics Data System (ADS)

Burgasser, Adam J.; Aganze, Christian; Escala, Ivana; Lopez, Mike; Choban, Caleb; Jin, Yuhui; Iyer, Aishwarya; Tallis, Melisa; Suarez, Adrian; Sahi, Maitrayee

2016-01-01

Various observational and theoretical spectral libraries now exist for galaxies, stars, planets and other objects, which have proven useful for classification, interpretation, simulation and model development. Effective use of these libraries relies on analysis tools, which are often left to users to develop. In this poster, we describe a program to develop a combined spectral data repository and Python-based analysis toolkit for low-resolution spectra of very low mass dwarfs (late M, L and T dwarfs), which enables visualization, spectral index analysis, classification, atmosphere model comparison, and binary modeling for nearly 2000 library spectra and user-submitted data. The SpeX Prism Library Analysis Toolkit (SPLAT) is being constructed as a collaborative, student-centered, learning-through-research model with high school, undergraduate and graduate students and regional science teachers, who populate the database and build the analysis tools through quarterly challenge exercises and summer research projects. In this poster, I describe the design considerations of the toolkit, its current status and development plan, and report the first published results led by undergraduate students. The combined data and analysis tools are ideal for characterizing cool stellar and exoplanetary atmospheres (including direct exoplanetary spectra observations by Gemini/GPI, VLT/SPHERE, and JWST), and the toolkit design can be readily adapted for other spectral datasets as well.This material is based upon work supported by the National Aeronautics and Space Administration under Grant No. NNX15AI75G. SPLAT code can be found at https://github.com/aburgasser/splat.

Anatomy of the Higgs fits: A first guide to statistical treatments of the theoretical uncertainties

NASA Astrophysics Data System (ADS)

Fichet, Sylvain; Moreau, Grégory

2016-04-01

The studies of the Higgs boson couplings based on the recent and upcoming LHC data open up a new window on physics beyond the Standard Model. In this paper, we propose a statistical guide to the consistent treatment of the theoretical uncertainties entering the Higgs rate fits. Both the Bayesian and frequentist approaches are systematically analysed in a unified formalism. We present analytical expressions for the marginal likelihoods, useful to implement simultaneously the experimental and theoretical uncertainties. We review the various origins of the theoretical errors (QCD, EFT, PDF, production mode contamination…). All these individual uncertainties are thoroughly combined with the help of moment-based considerations. The theoretical correlations among Higgs detection channels appear to affect the location and size of the best-fit regions in the space of Higgs couplings. We discuss the recurrent question of the shape of the prior distributions for the individual theoretical errors and find that a nearly Gaussian prior arises from the error combinations. We also develop the bias approach, which is an alternative to marginalisation providing more conservative results. The statistical framework to apply the bias principle is introduced and two realisations of the bias are proposed. Finally, depending on the statistical treatment, the Standard Model prediction for the Higgs signal strengths is found to lie within either the 68% or 95% confidence level region obtained from the latest analyses of the 7 and 8 TeV LHC datasets.

The behavior of the adsorption of cytochrome C on lipid monolayers: A study by the Langmuir-Blodgett technique and theoretical analysis.

PubMed

Li, Junhua; Sun, Runguang; Hao, Changchun; He, Guangxiao; Zhang, Lei; Wang, Juan

2015-10-01

Cytochrome c (Cyt c) is an essential component of the inner mitochondrial respiratory chain because of its function of transferring electrons. The feature is closely related to the interaction between Cyt c and membrane lipids. We used Langmuir-Blodgett monolayer technique combined with AFM to study the interaction of Cyt c with lipid monolayers at air-buffer interface. In our work, by comparing the mixed Cyt c-anionic (DPPS) and Cyt c-zwitterionic (DPPC/DPPE) monolayers, the adsorption capacity of Cyt c on lipid monolayers is DPPS>DPPE>DPPC, which is attributed to their different headgroup structures. π-A isothermal data show that Cyt c (v=2.5 μL) molecules are at maximum adsorption quantity on lipid monolayer. Moreover, Cyt c molecules would form aggregations and drag some lipids with them into subphase if the protein exceeds the maximum adsorption quantity. π-T curve indicates that it takes more time for Cyt c molecular conformation to rearrange on DPPE monolayer than on DPPC. The compressibility study reveals that the adsorption or intermolecular aggregation of Cyt c molecules on lipid monolayer will change the membrane fluidization. In order to quantitatively estimate Cyt c molecular adsorption properties on lipid monolayers, we fit the experimental isotherm with a simple surface state equation. A theoretical model is also introduced to analyze the liquid expanded (LE) to liquid condensed (LC) phase transition of DPPC monolayer. The results of theoretical analysis are in good agreement with the experiment. Copyright © 2015 Elsevier B.V. All rights reserved.

A New Analysis of Resting State Connectivity and Graph Theory Reveals Distinctive Short-Term Modulations due to Whisker Stimulation in Rats.

PubMed

Kreitz, Silke; de Celis Alonso, Benito; Uder, Michael; Hess, Andreas

2018-01-01

Resting state (RS) connectivity has been increasingly studied in healthy and diseased brains in humans and animals. This paper presents a new method to analyze RS data from fMRI that combines multiple seed correlation analysis with graph-theory (MSRA). We characterize and evaluate this new method in relation to two other graph-theoretical methods and ICA. The graph-theoretical methods calculate cross-correlations of regional average time-courses, one using seed regions of the same size (SRCC) and the other using whole brain structure regions (RCCA). We evaluated the reproducibility, power, and capacity of these methods to characterize short-term RS modulation to unilateral physiological whisker stimulation in rats. Graph-theoretical networks found with the MSRA approach were highly reproducible, and their communities showed large overlaps with ICA components. Additionally, MSRA was the only one of all tested methods that had the power to detect significant RS modulations induced by whisker stimulation that are controlled by family-wise error rate (FWE). Compared to the reduced resting state network connectivity during task performance, these modulations implied decreased connectivity strength in the bilateral sensorimotor and entorhinal cortex. Additionally, the contralateral ventromedial thalamus (part of the barrel field related lemniscal pathway) and the hypothalamus showed reduced connectivity. Enhanced connectivity was observed in the amygdala, especially the contralateral basolateral amygdala (involved in emotional learning processes). In conclusion, MSRA is a powerful analytical approach that can reliably detect tiny modulations of RS connectivity. It shows a great promise as a method for studying RS dynamics in healthy and pathological conditions.

A New Analysis of Resting State Connectivity and Graph Theory Reveals Distinctive Short-Term Modulations due to Whisker Stimulation in Rats

PubMed Central

Kreitz, Silke; de Celis Alonso, Benito; Uder, Michael; Hess, Andreas

2018-01-01

Resting state (RS) connectivity has been increasingly studied in healthy and diseased brains in humans and animals. This paper presents a new method to analyze RS data from fMRI that combines multiple seed correlation analysis with graph-theory (MSRA). We characterize and evaluate this new method in relation to two other graph-theoretical methods and ICA. The graph-theoretical methods calculate cross-correlations of regional average time-courses, one using seed regions of the same size (SRCC) and the other using whole brain structure regions (RCCA). We evaluated the reproducibility, power, and capacity of these methods to characterize short-term RS modulation to unilateral physiological whisker stimulation in rats. Graph-theoretical networks found with the MSRA approach were highly reproducible, and their communities showed large overlaps with ICA components. Additionally, MSRA was the only one of all tested methods that had the power to detect significant RS modulations induced by whisker stimulation that are controlled by family-wise error rate (FWE). Compared to the reduced resting state network connectivity during task performance, these modulations implied decreased connectivity strength in the bilateral sensorimotor and entorhinal cortex. Additionally, the contralateral ventromedial thalamus (part of the barrel field related lemniscal pathway) and the hypothalamus showed reduced connectivity. Enhanced connectivity was observed in the amygdala, especially the contralateral basolateral amygdala (involved in emotional learning processes). In conclusion, MSRA is a powerful analytical approach that can reliably detect tiny modulations of RS connectivity. It shows a great promise as a method for studying RS dynamics in healthy and pathological conditions. PMID:29875622

Iso standardization of theoretical activity evaluation method for low and intermediate level activated waste generated at nuclear power plants

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

Makoto Kashiwagi; Garamszeghy, Mike; Lantes, Bertrand

Disposal of low-and intermediate-level activated waste generated at nuclear power plants is being planned or carried out in many countries. The radioactivity concentrations and/or total quantities of long-lived, difficult-to-measure nuclides (DTM nuclides), such as C-14, Ni-63, Nb-94, α emitting nuclides etc., are often restricted by the safety case for a final repository as determined by each country's safety regulations, and these concentrations or amounts are required to be known and declared. With respect to waste contaminated by contact with process water, the Scaling Factor method (SF method), which is empirically based on sampling and analysis data, has been applied asmore » an important method for determining concentrations of DTM nuclides. This method was standardized by the International Organization for Standardization (ISO) and published in 2007 as ISO21238 'Scaling factor method to determine the radioactivity of low and intermediate-level radioactive waste packages generated at nuclear power plants' [1]. However, for activated metal waste with comparatively high concentrations of radioactivity, such as may be found in reactor control rods and internal structures, direct sampling and radiochemical analysis methods to evaluate the DTM nuclides are limited by access to the material and potentially high personnel radiation exposure. In this case, theoretical calculation methods in combination with empirical methods based on remote radiation surveys need to be used to best advantage for determining the disposal inventory of DTM nuclides while minimizing exposure to radiation workers. Pursuant to this objective a standard for the theoretical evaluation of the radioactivity concentration of DTM nuclides in activated waste, is in process through ISO TC85/SC5 (ISO Technical Committee 85: Nuclear energy, nuclear technologies, and radiological protection; Subcommittee 5: Nuclear fuel cycle). The project team for this ISO standard was formed in 2011 and is composed of experts from 11 countries. The project team has been conducting technical discussions on theoretical methods for determining concentrations of radioactivity, and has developed the draft International Standard of ISO16966 'Theoretical activation calculation method to evaluate the radioactivity of activated waste generated at nuclear reactors' [2]. This paper describes the international standardization process developed by the ISO project team, and outlines the following two theoretical activity evaluation methods:? Point method? Range method. (authors)« less

Medium-sized tandem repeats represent an abundant component of the Drosophila virilis genome.

PubMed

Abdurashitov, Murat A; Gonchar, Danila A; Chernukhin, Valery A; Tomilov, Victor N; Tomilova, Julia E; Schostak, Natalia G; Zatsepina, Olga G; Zelentsova, Elena S; Evgen'ev, Michael B; Degtyarev, Sergey K H

2013-11-09

Previously, we developed a simple method for carrying out a restriction enzyme analysis of eukaryotic DNA in silico, based on the known DNA sequences of the genomes. This method allows the user to calculate lengths of all DNA fragments that are formed after a whole genome is digested at the theoretical recognition sites of a given restriction enzyme. A comparison of the observed peaks in distribution diagrams with the results from DNA cleavage using several restriction enzymes performed in vitro have shown good correspondence between the theoretical and experimental data in several cases. Here, we applied this approach to the annotated genome of Drosophila virilis which is extremely rich in various repeats. Here we explored the combined approach to perform the restriction analysis of D. virilis DNA. This approach enabled to reveal three abundant medium-sized tandem repeats within the D. virilis genome. While the 225 bp repeats were revealed previously in intergenic non-transcribed spacers between ribosomal genes of D. virilis, two other families comprised of 154 bp and 172 bp repeats were not described. Tandem Repeats Finder search demonstrated that 154 bp and 172 bp units are organized in multiple clusters in the genome of D. virilis. Characteristically, only 154 bp repeats derived from Helitron transposon are transcribed. Using in silico digestion in combination with conventional restriction analysis and sequencing of repeated DNA fragments enabled us to isolate and characterize three highly abundant families of medium-sized repeats present in the D. virilis genome. These repeats comprise a significant portion of the genome and may have important roles in genome function and structural integrity. Therefore, we demonstrated an approach which makes possible to investigate in detail the gross arrangement and expression of medium-sized repeats basing on sequencing data even in the case of incompletely assembled and/or annotated genomes.

Hydraulics in civil engineering

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

Chadwick, A.; Morfett, J.

1986-01-01

This undergraduate text combines fundamental theoretical concepts with design applications to provide coverage of hydraulics in civil engineering. The authors have incorporated the results of research in many areas and have taken advantage of the availability of microcomputers in the presentation and solution of problems. In addition, the text embodies a set of worked examples to illustrate the theoretical concepts, and typical problems.

Isosinglet approximation for nonelastic reactions

NASA Technical Reports Server (NTRS)

Wilson, J. W.

1972-01-01

Group theoretic relations are derived between different combinations of projectile and secondary particles which appear to have a broad range of application in spacecraft shielding or radiation damage studies. These relations are used to reduce the experimental effort required to obtain nuclear reaction data for transport calculations. Implications for theoretical modeling are also noted, especially for heavy-heavy reactions.

Social Network Analysis and Nutritional Behavior: An Integrated Modeling Approach

PubMed Central

Senior, Alistair M.; Lihoreau, Mathieu; Buhl, Jerome; Raubenheimer, David; Simpson, Stephen J.

2016-01-01

Animals have evolved complex foraging strategies to obtain a nutritionally balanced diet and associated fitness benefits. Recent research combining state-space models of nutritional geometry with agent-based models (ABMs), show how nutrient targeted foraging behavior can also influence animal social interactions, ultimately affecting collective dynamics and group structures. Here we demonstrate how social network analyses can be integrated into such a modeling framework and provide a practical analytical tool to compare experimental results with theory. We illustrate our approach by examining the case of nutritionally mediated dominance hierarchies. First we show how nutritionally explicit ABMs that simulate the emergence of dominance hierarchies can be used to generate social networks. Importantly the structural properties of our simulated networks bear similarities to dominance networks of real animals (where conflicts are not always directly related to nutrition). Finally, we demonstrate how metrics from social network analyses can be used to predict the fitness of agents in these simulated competitive environments. Our results highlight the potential importance of nutritional mechanisms in shaping dominance interactions in a wide range of social and ecological contexts. Nutrition likely influences social interactions in many species, and yet a theoretical framework for exploring these effects is currently lacking. Combining social network analyses with computational models from nutritional ecology may bridge this divide, representing a pragmatic approach for generating theoretical predictions for nutritional experiments. PMID:26858671

Mathematical modelling of the antibiotic-induced morphological transition of Pseudomonas aeruginosa

PubMed Central

Keen, Emma; Smith, David J.

2018-01-01

Here we formulate a mechanistic mathematical model to describe the growth dynamics of P. aeruginosa in the presence of the β-lactam antibiotic meropenem. The model is mechanistic in the sense that carrying capacity is taken into account through the dynamics of nutrient availability rather than via logistic growth. In accordance with our experimental results we incorporate a sub-population of cells, differing in morphology from the normal bacillary shape of P. aeruginosa bacteria, which we assume have immunity from direct antibiotic action. By fitting this model to experimental data we obtain parameter values that give insight into the growth of a bacterial population that includes different cell morphologies. The analysis of two parameters sets, that produce different long term behaviour, allows us to manipulate the system theoretically in order to explore the advantages of a shape transition that may potentially be a mechanism that allows P. aeruginosa to withstand antibiotic effects. Our results suggest that inhibition of this shape transition may be detrimental to bacterial growth and thus suggest that the transition may be a defensive mechanism implemented by bacterial machinery. In addition to this we provide strong theoretical evidence for the potential therapeutic strategy of using antimicrobial peptides (AMPs) in combination with meropenem. This proposed combination therapy exploits the shape transition as AMPs induce cell lysis by forming pores in the cytoplasmic membrane, which becomes exposed in the spherical cells. PMID:29481562

Interdisciplinary mixed methods research with structurally vulnerable populations: case studies of injection drug users in San Francisco.

PubMed

Lopez, Andrea M; Bourgois, Philippe; Wenger, Lynn D; Lorvick, Jennifer; Martinez, Alexis N; Kral, Alex H

2013-03-01

Research with injection drug users (IDUs) benefits from interdisciplinary theoretical and methodological innovation because drug use is illegal, socially sanctioned and often hidden. Despite the increasing visibility of interdisciplinary, mixed methods research projects with IDUs, qualitative components are often subordinated to quantitative approaches and page restrictions in top addiction journals limit detailed reports of complex data collection and analysis logistics, thus minimizing the fuller scientific potential of genuine mixed methods. We present the methodological logistics and conceptual approaches of four mixed-methods research projects that our interdisciplinary team conducted in San Francisco with IDUs over the past two decades. These projects include combinations of participant-observation ethnography, in-depth qualitative interviewing, epidemiological surveys, photo-documentation, and geographic mapping. We adapted Greene et al.'s framework for combining methods in a single research project through: data triangulation, methodological complementarity, methodological initiation, and methodological expansion. We argue that: (1) flexible and self-reflexive methodological procedures allowed us to seize strategic opportunities to document unexpected and sometimes contradictory findings as they emerged to generate new research questions, (2) iteratively mixing methods increased the scope, reliability, and generalizability of our data, and (3) interdisciplinary collaboration contributed to a scientific "value added" that allowed for more robust theoretical and practical findings about drug use and risk-taking. Copyright © 2013 Elsevier B.V. All rights reserved.

Interdisciplinary Mixed Methods Research with Structurally Vulnerable Populations: Case Studies of Injection Drug Users in San Francisco

PubMed Central

Lopez, Andrea; Bourgois, Philippe; Wenger, Lynn; Lorvick, Jennifer; Martinez, Alexis; Kral, Alex H.

2013-01-01

Research with injection drug users (IDUs) benefits from interdisciplinary theoretical and methodological innovation because drug use is illegal, socially sanctioned and often hidden. Despite the increasing visibility of interdisciplinary, mixed methods research projects with IDUs, qualitative components are often subordinated to quantitative approaches and page restrictions in top addiction journals limit detailed reports of complex data collection and analysis logistics, thus minimizing the fuller scientific potential of genuine mixed methods. We present the methodological logistics and conceptual approaches of four mixed-methods research projects that our interdisciplinary team conducted in San Francisco with IDUs over the past two decades. These projects include combinations of participant-observation ethnography, in-depth qualitative interviewing, epidemiological surveys, photo-documentation, and geographic mapping. We adapted Greene et al.’s framework for combining methods in a single research project through: data triangulation, methodological complementarity, methodological initiation, and methodological expansion. We argue that: (1) flexible and self-reflexive methodological procedures allowed us to seize strategic opportunities to document unexpected and sometimes contradictory findings as they emerged to generate new research questions, (2) iteratively mixing methods increased the scope, reliability, and generalizability of our data, and (3) interdisciplinary collaboration contributed to a scientific “value added” that allowed for more robust theoretical and practical findings about drug use and risk-taking. PMID:23312109

Integrated Education in Conflicted Societies: Is There a Need for New Theoretical Language?

ERIC Educational Resources Information Center

Zembylas, Michalinos; Bekerman, Zvi

2013-01-01

This article takes on the issue of "integrated education" in conflicted societies and engages in a deeper analysis of its dominant theoretical concepts, approaches, and implications. This analysis suggests that the theoretical language that drives current approaches of integrated education may unintentionally be complicit to the project…

Nanostructure Formation by controlled dewetting on patterned substrates: A combined theoretical, modeling and experimental study.

PubMed

Lu, Liang-Xing; Wang, Ying-Min; Srinivasan, Bharathi Madurai; Asbahi, Mohamed; Yang, Joel K W; Zhang, Yong-Wei

2016-09-01

We perform systematic two-dimensional energetic analysis to study the stability of various nanostructures formed by dewetting solid films deposited on patterned substrates. Our analytical results show that by controlling system parameters such as the substrate surface pattern, film thickness and wetting angle, a variety of equilibrium nanostructures can be obtained. Phase diagrams are presented to show the complex relations between these system parameters and various nanostructure morphologies. We further carry out both phase field simulations and dewetting experiments to validate the analytically derived phase diagrams. Good agreements between the results from our energetic analyses and those from our phase field simulations and experiments verify our analysis. Hence, the phase diagrams presented here provide guidelines for using solid-state dewetting as a tool to achieve various nanostructures.

Circadian desynchronization

PubMed Central

Granada, Adrián E.; Cambras, Trinitat; Díez-Noguera, Antoni; Herzel, Hanspeter

2011-01-01

The suprachiasmatic nucleus (SCN) coordinates via multiple outputs physiological and behavioural circadian rhythms. The SCN is composed of a heterogeneous network of coupled oscillators that entrain to the daily light–dark cycles. Outside the physiological entrainment range, rich locomotor patterns of desynchronized rhythms are observed. Previous studies interpreted these results as the output of different SCN neural subpopulations. We find, however, that even a single periodically driven oscillator can induce such complex desynchronized locomotor patterns. Using signal analysis, we show how the observed patterns can be consistently clustered into two generic oscillatory interaction groups: modulation and superposition. In seven of 17 rats undergoing forced desynchronization, we find a theoretically predicted third spectral component. Combining signal analysis with the theory of coupled oscillators, we provide a framework for the study of circadian desynchronization. PMID:22419981

Optical eye simulator for laser dazzle events.

PubMed

Coelho, João M P; Freitas, José; Williamson, Craig A

2016-03-20

An optical simulator of the human eye and its application to laser dazzle events are presented. The simulator combines optical design software (ZEMAX) with a scientific programming language (MATLAB) and allows the user to implement and analyze a dazzle scenario using practical, real-world parameters. Contrary to conventional analytical glare analysis, this work uses ray tracing and the scattering model and parameters for each optical element of the eye. The theoretical background of each such element is presented in relation to the model. The overall simulator's calibration, validation, and performance analysis are achieved by comparison with a simpler model based uponCIE disability glare data. Results demonstrate that this kind of advanced optical eye simulation can be used to represent laser dazzle and has the potential to extend the range of applicability of analytical models.

PHOTOMETRIC, SPECTROSCOPIC, AND ORBITAL PERIOD STUDY OF THREE EARLY-TYPE SEMI-DETACHED SYSTEMS: XZ AQL, UX HER, AND AT PEG

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

Zola, S.; Baştürk, Ö.; Şenavcı, H. V.

2016-08-01

In this paper, we present a combined photometric, spectroscopic, and orbital period study of three early-type eclipsing binary systems: XZ Aql, UX Her, and AT Peg. As a result, we have derived the absolute parameters of their components and, on that basis, we discuss their evolutionary states. Furthermore, we compare their parameters with those of other binary systems and with theoretical models. An analysis of all available up-to-date times of minima indicated that all three systems studied here show cyclic orbital changes; their origin is discussed in detail. Finally, we performed a frequency analysis for possible pulsational behavior, and asmore » a result we suggest that XZ Aql hosts a δ Scuti component.« less

Identification of ultradilute dopants in ceramics.

PubMed

Tanaka, Isao; Mizoguchi, Teruyasu; Matsui, Masafumi; Yoshioka, Satoru; Adachi, Hirohiko; Yamamoto, Tomoyuki; Okajima, Toshihiro; Umesaki, Masanori; Ching, Wai Yim; Inoue, Yoshiyuki; Mizuno, Masataka; Araki, Hideki; Shirai, Yasuharu

2003-08-01

The properties of ceramic materials are strongly influenced by the presence of ultradilute impurities (dopants). Near-edge X-ray absorption fine structure (NEXAFS) measurements using third-generation synchotron sources can be used to identify ultradilute dopants, provided that a good theoretical tool is available to interpret the spectra. Here, we use NEXAFS analysis and first-principles calculations to study the local environments of Ga dopants at levels of 10 p.p.m in otherwise high-purity MgO. This analysis suggests that the extra charge associated with substitutional Ga on a Mg site is compensated by the formation of a Mg vacancy. This defect model is then confirmed by positron lifetime measurements and plane-wave pseudopotential calculations. This powerful combination of techniques should provide a general method of identifying the defect states of ultradilute dopants in ceramics.

Seeking for the rational basis of the median model: the optimal combination of multi-model ensemble results

NASA Astrophysics Data System (ADS)

Riccio, A.; Giunta, G.; Galmarini, S.

2007-04-01

In this paper we present an approach for the statistical analysis of multi-model ensemble results. The models considered here are operational long-range transport and dispersion models, also used for the real-time simulation of pollutant dispersion or the accidental release of radioactive nuclides. We first introduce the theoretical basis (with its roots sinking into the Bayes theorem) and then apply this approach to the analysis of model results obtained during the ETEX-1 exercise. We recover some interesting results, supporting the heuristic approach called "median model", originally introduced in Galmarini et al. (2004a, b). This approach also provides a way to systematically reduce (and quantify) model uncertainties, thus supporting the decision-making process and/or regulatory-purpose activities in a very effective manner.

Seeking for the rational basis of the Median Model: the optimal combination of multi-model ensemble results

NASA Astrophysics Data System (ADS)

Riccio, A.; Giunta, G.; Galmarini, S.

2007-12-01

In this paper we present an approach for the statistical analysis of multi-model ensemble results. The models considered here are operational long-range transport and dispersion models, also used for the real-time simulation of pollutant dispersion or the accidental release of radioactive nuclides. We first introduce the theoretical basis (with its roots sinking into the Bayes theorem) and then apply this approach to the analysis of model results obtained during the ETEX-1 exercise. We recover some interesting results, supporting the heuristic approach called "median model", originally introduced in Galmarini et al. (2004a, b). This approach also provides a way to systematically reduce (and quantify) model uncertainties, thus supporting the decision-making process and/or regulatory-purpose activities in a very effective manner.

The AMIDAS Website: An Online Tool for Direct Dark Matter Detection Experiments

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

Shan, Chung-Lin

2010-02-10

Following our long-erm work on development of model-independent data analysis methods for reconstructing the one-dimensional velocity distribution function of halo WIMPs as well as for determining their mass and couplings on nucleons by using data from direct Dark Matter detection experiments directly, we combined the simulation programs to a compact system: AMIDAS (A Model-Independent Data Analysis System). For users' convenience an online system has also been established at the same time. AMIDAS has the ability to do full Monte Carlo simulations, faster theoretical estimations, as well as to analyze (real) data sets recorded in direct detection experiments without modifying themore » source code. In this article, I give an overview of functions of the AMIDAS code based on the use of its website.« less

A B-TOF mass spectrometer for the analysis of ions with extreme high start-up energies.

PubMed

Lezius, M

2002-03-01

Weak magnetic deflection is combined with two acceleration stage time-of-flight mass spectrometry and subsequent position-sensitive ion detection. The experimental method, called B-TOF mass spectrometry, is described with respect to its theoretical background and some experimental results. It is demonstrated that the technique has distinct advantages over other approaches, with special respect to the identification and analysis of very highly energetic ions with an initially large energy broadening (up to 1 MeV) and with high charge states (up to 30+). Similar energetic targets are a common case in intense laser-matter interaction processes found during laser ablation, laser-cluster and laser-molecule interaction and fast particle and x-ray generation from laser-heated plasma. Copyright 2002 John Wiley & Sons, Ltd.

Analytical description of the modern steam automobile

NASA Technical Reports Server (NTRS)

Peoples, J. A.

1974-01-01

The sensitivity of operating conditions upon performance of the modern steam automobile is discussed. The word modern has been used in the title to indicate that emphasis is upon miles per gallon rather than theoretical thermal efficiency. This has been accomplished by combining classical power analysis with the ideal Pressure-Volume diagram. Several parameters are derived which characterize performance capability of the modern steam car. The report illustrates that performance is dictated by the characteristics of the working medium, and the supply temperature. Performance is nearly independent of pressures above 800 psia. Analysis techniques were developed specifically for reciprocating steam engines suitable for automotive application. Specific performance charts have been constructed on the basis of water as a working medium. The conclusions and data interpretation are therefore limited within this scope.

Experimental and Theoretical Investigation of Sodiated Multimers of Steroid Epimers with Ion Mobility-Mass Spectrometry

NASA Astrophysics Data System (ADS)

Chouinard, Christopher D.; Cruzeiro, Vinícius Wilian D.; Roitberg, Adrian E.; Yost, Richard A.

2017-02-01

Ion mobility-mass spectrometry (IM-MS) has recently seen increased use in the analysis of small molecules, especially in the field of metabolomics, for increased breadth of information and improved separation of isomers. In this study, steroid epimers androsterone and trans-androsterone were analyzed with IM-MS to investigate differences in their relative mobilities. Although sodiated monomers exhibited very similar collision cross-sections (CCS), baseline separation was observed for the sodiated dimer species (RS = 1.81), with measured CCS of 242.6 and 256.3 Å2, respectively. Theoretical modeling was performed to determine the most energetically stable structures of solution-phase and gas-phase monomer and dimer structures. It was revealed that these epimers differ in their preferred dimer binding mode in solution phase: androsterone adopts a R=O - Na+ - OH—R' configuration, whereas trans-androsterone adopts a R=O - Na+ - O=R' configuration. This difference contributes to a significant structural variation, and subsequent CCS calculations based on these structures relaxed in the gas phase were in agreement with experimentally measured values (ΔCCS 5%). Additionally, these calculations accurately predicted the relative difference in mobility between the epimers. This study illustrates the power of combining experimental and theoretical results to better elucidate gas-phase structures.

Defending Against Advanced Persistent Threats Using Game-Theory

PubMed Central

König, Sandra; Schauer, Stefan

2017-01-01

Advanced persistent threats (APT) combine a variety of different attack forms ranging from social engineering to technical exploits. The diversity and usual stealthiness of APT turns them into a central problem of contemporary practical system security, since information on attacks, the current system status or the attacker’s incentives is often vague, uncertain and in many cases even unavailable. Game theory is a natural approach to model the conflict between the attacker and the defender, and this work investigates a generalized class of matrix games as a risk mitigation tool for an advanced persistent threat (APT) defense. Unlike standard game and decision theory, our model is tailored to capture and handle the full uncertainty that is immanent to APTs, such as disagreement among qualitative expert risk assessments, unknown adversarial incentives and uncertainty about the current system state (in terms of how deeply the attacker may have penetrated into the system’s protective shells already). Practically, game-theoretic APT models can be derived straightforwardly from topological vulnerability analysis, together with risk assessments as they are done in common risk management standards like the ISO 31000 family. Theoretically, these models come with different properties than classical game theoretic models, whose technical solution presented in this work may be of independent interest. PMID:28045922

Spectroscopic investigation, vibrational assignments, HOMO-LUMO, NBO, MEP analysis and molecular docking studies of oxoaporphine alkaloid liriodenine

NASA Astrophysics Data System (ADS)

Costa, Renyer A.; Pitt, Priscilla Olliveira; Pinheiro, Maria Lucia B.; Oliveira, Kelson M. T.; Salomé, Kahlil Schwanka; Barison, Andersson; Costa, Emmanoel Vilaça

2017-03-01

A combined experimental and theoretical DFT study of the structural, vibrational and electronic properties of liriodenine is presented using B3LYP function with 6-311G (2d, p) basis set. The theoretical geometry optimization data were compared with the X-ray data for a similar structure in the associated literature, showing similar values. In addition, natural bond orbitals (NBOs), HOMO-LUMO energy gap, mapped molecular Electrostatic Potential (MEP) surface calculation, first and second order hyperpolarizabilities were also performed with the same calculation level. Theoretical UV spectrum agreed well with the measured experimental data, with transitions assigned. The molecular electrostatic potential map shows opposite potentials regions that forms hydrogen bonds that stabilize the dimeric form, which were confirmed by the close values related to the C dbnd O bond stretching between the dimeric form and the experimental IR spectra (1654 cm- 1 for the experimental, 1700 cm- 1 for the dimer form). Calculated HOMO/LUMO gaps shows the excitation energy for Liriodenine, justifying its stability and kinetics reaction. Molecular docking studies with Candida albicans dihydrofolate reductase (DHFR) and Candida albicans secreted aspartic protease (SAP) showed binding free energies values of - 8.5 and - 8.3 kcal/mol, suggesting good affinity between the liriodenine and the target macromolecules.

Reaction mechanism of dimethyl ether carbonylation to methyl acetate over mordenite – a combined DFT/experimental study

DOE PAGES

Rasmussen, D. B.; Christensen, J. M.; Temel, B.; ...

2017-01-23

The reaction mechanism of dimethyl ether carbonylation to methyl acetate over mordenite was studied theoretically with periodic density functional theory calculations including dispersion forces and experimentally in a fixed bed flow reactor at pressures between 10 and 100 bar, dimethyl ether concentrations in CO between 0.2 and 2.0%, and at a temperature of 438 K. The theoretical study showed that the reaction of CO with surface methyl groups, the rate-limiting step, is faster in the eight-membered side pockets than in the twelve-membered main channel of the zeolite; the subsequent reaction of dimethyl ether with surface acetyl to form methyl acetatemore » was demonstrated to occur with low energy barriers in both the side pockets and in the main channel. Here, the present analysis has thus identified a path, where the entire reaction occurs favourably on a single site within the side pocket, in good agreement with previous experimental studies. The experimental study of the reaction kinetics was consistent with the theoretically derived mechanism and in addition revealed that the methyl acetate product inhibits the reaction – possibly by sterically hindering the attack of CO on the methyl groups in the side pockets.« less

Enhanced modeling and simulation of EO/IR sensor systems

NASA Astrophysics Data System (ADS)

Hixson, Jonathan G.; Miller, Brian; May, Christopher

2015-05-01

The testing and evaluation process developed by the Night Vision and Electronic Sensors Directorate (NVESD) Modeling and Simulation Division (MSD) provides end to end systems evaluation, testing, and training of EO/IR sensors. By combining NV-LabCap, the Night Vision Integrated Performance Model (NV-IPM), One Semi-Automated Forces (OneSAF) input sensor file generation, and the Night Vision Image Generator (NVIG) capabilities, NVESD provides confidence to the M&S community that EO/IR sensor developmental and operational testing and evaluation are accurately represented throughout the lifecycle of an EO/IR system. This new process allows for both theoretical and actual sensor testing. A sensor can be theoretically designed in NV-IPM, modeled in NV-IPM, and then seamlessly input into the wargames for operational analysis. After theoretical design, prototype sensors can be measured by using NV-LabCap, then modeled in NV-IPM and input into wargames for further evaluation. The measurement process to high fidelity modeling and simulation can then be repeated again and again throughout the entire life cycle of an EO/IR sensor as needed, to include LRIP, full rate production, and even after Depot Level Maintenance. This is a prototypical example of how an engineering level model and higher level simulations can share models to mutual benefit.

Isotopic Probe Illuminates the Role of the Electrode Surface in Proton Coupled Hydride Transfer Electrochemical Reduction of Pyridinium on Pt(111)

DOE PAGES

Zeitler, Elizabeth L.; Ertem, Mehmed Z.; Pander, III, James E.; ...

2015-10-21

A recently proposed mechanism for electrochemical CO 2 reduction on Pt (111) catalyzed by aqueous acidic pyridine solutions suggests that the observed redox potential of ca. -600 mV vs. SCE is due to the one-electron reduction of pyridinium through proton coupled electron transfer (PCET) to form H atoms adsorbed on the Pt surface (H ads). The initial pyridinium reduction was probed isotopically via deuterium substitution. A combined experimental and theoretical analysis found equilibrium isotope effects (EIE) due to deuterium substitution at the acidic pyridinium site. A shift in the cathodic cyclic voltammetric half wave potential of -25 mV was observed,more » consistent with the theoretical prediction of -40 mV based on the recently proposed reaction mechanism where pyridinium is essential to establish a high concentration of Bronsted acid in contact with the substrate CO 2 and with the Pt surface. A prefeature in the cyclic voltammogram was examined under isotopic substitution and indicated an H-ads intermediate in pyridinium reduction. In conclusion, the theoretical prediction and observation of an BM supported the assignment of the cathodic wave to the proposed reduction of pyridinium through PCET forming H ads and eventually H 2 on the Pt surface.« less

Blade loss transient dynamics analysis, volume 2. Task 2: Theoretical and analytical development. Task 3: Experimental verification

NASA Technical Reports Server (NTRS)

Gallardo, V. C.; Storace, A. S.; Gaffney, E. F.; Bach, L. J.; Stallone, M. J.

1981-01-01

The component element method was used to develop a transient dynamic analysis computer program which is essentially based on modal synthesis combined with a central, finite difference, numerical integration scheme. The methodology leads to a modular or building-block technique that is amenable to computer programming. To verify the analytical method, turbine engine transient response analysis (TETRA), was applied to two blade-out test vehicles that had been previously instrumented and tested. Comparison of the time dependent test data with those predicted by TETRA led to recommendations for refinement or extension of the analytical method to improve its accuracy and overcome its shortcomings. The development of working equations, their discretization, numerical solution scheme, the modular concept of engine modelling, the program logical structure and some illustrated results are discussed. The blade-loss test vehicles (rig full engine), the type of measured data, and the engine structural model are described.

Error Analysis and Validation for Insar Height Measurement Induced by Slant Range

NASA Astrophysics Data System (ADS)

Zhang, X.; Li, T.; Fan, W.; Geng, X.

2018-04-01

InSAR technique is an important method for large area DEM extraction. Several factors have significant influence on the accuracy of height measurement. In this research, the effect of slant range measurement for InSAR height measurement was analysis and discussed. Based on the theory of InSAR height measurement, the error propagation model was derived assuming no coupling among different factors, which directly characterise the relationship between slant range error and height measurement error. Then the theoretical-based analysis in combination with TanDEM-X parameters was implemented to quantitatively evaluate the influence of slant range error to height measurement. In addition, the simulation validation of InSAR error model induced by slant range was performed on the basis of SRTM DEM and TanDEM-X parameters. The spatial distribution characteristics and error propagation rule of InSAR height measurement were further discussed and evaluated.

Molecular structure and vibrational analysis of Trifluoperazine by FT-IR, FT-Raman and UV-Vis spectroscopies combined with DFT calculations.

PubMed

Rajesh, P; Gunasekaran, S; Gnanasambandan, T; Seshadri, S

2015-02-25

The complete vibrational assignment and analysis of the fundamental vibrational modes of Trifluoperazine (TFZ) was carried out using the experimental FT-IR, FT-Raman and UV-Vis data and quantum chemical studies. The observed vibrational data were compared with the wavenumbers derived theoretically for the optimized geometry of the compound from the DFT-B3LYP gradient calculations employing 6-31G (d,p) basis set. Thermodynamic properties like entropy, heat capacity and enthalpy have been calculated for the molecule. The HOMO-LUMO energy gap has been calculated. The intramolecular contacts have been interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis. Important non-linear properties such as first hyperpolarizability of TFZ have been computed using B3LYP quantum chemical calculation. Copyright © 2014 Elsevier B.V. All rights reserved.

Close contacts at the interface: Experimental-computational synergies for solving complexity problems

NASA Astrophysics Data System (ADS)

Torras, Juan; Zanuy, David; Bertran, Oscar; Alemán, Carlos; Puiggalí, Jordi; Turón, Pau; Revilla-López, Guillem

2018-02-01

The study of material science has been long devoted to the disentanglement of bulk structures which mainly entails finding the inner structure of materials. That structure is accountable for a major portion of materials' properties. Yet, as our knowledge of these "backbones" enlarged so did the interest for the materials' boundaries properties which means the properties at the frontier with the surrounding environment that is called interface. The interface is thus to be understood as the sum of the material's surface plus the surrounding environment be it in solid, liquid or gas phase. The study of phenomena at this interface requires both the use of experimental and theoretical techniques and, above all, a wise combination of them in order to shed light over the most intimate details at atomic, molecular and mesostructure levels. Here, we report several cases to be used as proof of concept of the results achieved when studying interface phenomena by combining a myriad of experimental and theoretical tools to overcome the usual limitation regardind atomic detail, size and time scales and systems of complex composition. Real world examples of the combined experimental-theoretical work and new tools, software, is offered to the readers.

RR Lyrae Stars as High-Precision Standard Candles in the Mid-Infrared

NASA Astrophysics Data System (ADS)

Neeley, Jillian Rose

In this work, we provide the theoretical and empirical framework to establish RR Lyrae stars (RRL) as the anchor of a Population II distance scale. We present new theoretical period-luminosity-metallicity (PLZ) relations for RRL at Spitzer and WISE wavelengths. The PLZ relations were derived using nonlinear, time-dependent convective hydrodynamical models for a broad range in metal abundances (Z = 0.0001 to 0.0198). We also compare our theoretical relations to empirical relations derived from RRL in the field. Our theoretical PLZ relations were combined with multi-wavelength observations to simultaneously fit the distance modulus and extinction of each individual Galactic RRL in our sample. The results are consistent with trigonometric parallax measurements from the Gaia mission's first data release. This analysis has shown that when considering a sample covering a typical range of iron abundances for RRL, the metallicity spread introduces a dispersion in the PL relation on the order of 0.13 mag. However, if this metallicity component is accounted for in a PLZ relation, the dispersion is reduced to 0.02 mag at MIR wavelengths. On the empirical side, we present the analysis of five clusters from the Carnegie RR Lyrae Program (CRRP) sample (M4, NGC 3201, M5, M15, and M14). M4, the nearest one of the most well studied clusters, was used as a test case to develop a new data analysis pipeline for CRRP. Following the analysis of the five clusters, the resulting calibration PL relations are M[3.6] = -2.424 +/- 0.079 log P -1.205 +/- 0.057 and M [4.5] = -2.245 +/- 0.076 - 1.225 +/- 0.057. The slope of the PL relations was determined from the weighted average of the cluster results, and the zero point was fixed using five Galactic RRL with geometric parallaxes measured by Hubble Space Telescope. The dispersion of the RRL around the PL relations ranges from 0.05 mag in M4 to 0.3 mag in M14. The resulting band-averaged distance moduli for the five clusters agree well with results in the literature. The systematic uncertainty will be greatly reduced when parallaxes of more stars become available from the Gaia mission, and we are able to use the full CRRP sample of 55 Galactic RRL to calibrate the relation.

Cascaded systems analysis of noise and detectability in dual-energy cone-beam CT

PubMed Central

Gang, Grace J.; Zbijewski, Wojciech; Webster Stayman, J.; Siewerdsen, Jeffrey H.

2012-01-01

Purpose: Dual-energy computed tomography and dual-energy cone-beam computed tomography (DE-CBCT) are promising modalities for applications ranging from vascular to breast, renal, hepatic, and musculoskeletal imaging. Accordingly, the optimization of imaging techniques for such applications would benefit significantly from a general theoretical description of image quality that properly incorporates factors of acquisition, reconstruction, and tissue decomposition in DE tomography. This work reports a cascaded systems analysis model that includes the Poisson statistics of x rays (quantum noise), detector model (flat-panel detectors), anatomical background, image reconstruction (filtered backprojection), DE decomposition (weighted subtraction), and simple observer models to yield a task-based framework for DE technique optimization. Methods: The theoretical framework extends previous modeling of DE projection radiography and CBCT. Signal and noise transfer characteristics are propagated through physical and mathematical stages of image formation and reconstruction. Dual-energy decomposition was modeled according to weighted subtraction of low- and high-energy images to yield the 3D DE noise-power spectrum (NPS) and noise-equivalent quanta (NEQ), which, in combination with observer models and the imaging task, yields the dual-energy detectability index (d′). Model calculations were validated with NPS and NEQ measurements from an experimental imaging bench simulating the geometry of a dedicated musculoskeletal extremities scanner. Imaging techniques, including kVp pair and dose allocation, were optimized using d′ as an objective function for three example imaging tasks: (1) kidney stone discrimination; (2) iodine vs bone in a uniform, soft-tissue background; and (3) soft tissue tumor detection on power-law anatomical background. Results: Theoretical calculations of DE NPS and NEQ demonstrated good agreement with experimental measurements over a broad range of imaging conditions. Optimization results suggest a lower fraction of total dose imparted by the low-energy acquisition, a finding consistent with previous literature. The selection of optimal kVp pair reveals the combined effect of both quantum noise and contrast in the kidney stone discrimination and soft-tissue tumor detection tasks, whereas the K-edge effect of iodine was the dominant factor in determining kVp pairs in the iodine vs bone task. The soft-tissue tumor task illustrated the benefit of dual-energy imaging in eliminating anatomical background noise and improving detectability beyond that achievable by single-energy scans. Conclusions: This work established a task-based theoretical framework that is predictive of DE image quality. The model can be utilized in optimizing a broad range of parameters in image acquisition, reconstruction, and decomposition, providing a useful tool for maximizing DE-CBCT image quality and reducing dose. PMID:22894440

Support design and practice for floor heave of deeply buried roadway

NASA Astrophysics Data System (ADS)

Liu, Chaoke; Ren, Jianxi; Gao, Bingli; Song, Yongjun

2017-05-01

Aiming at the severe floor heave of auxiliary haulage roadway in Jianzhuang Coal Mine, the paper analysed mechanical environment and failure characteristics of auxiliary haulage roadway surrounding rock with the combination of mechanical test, theoretical analysis, industrial test, etc. The mechanical mechanism for deformation and failure of weak rock roadway in Jianzhuang Coal Mine was disclosed by establishing a roadway mechanical model under the effect of even-distributed load, which provided a basis for the design of inverted concrete arch. Based on complex failure mechanism of the roadway, a support method with combined inverted concrete arch and anchor in floor was proposed. The result shows that the ground stress environment has extremely adverse influence on the roadway, and the practice indicates that the floor heave countermeasures can effectively control the floor heave. The obtained conclusion provides a reference for the research and design on control technology of roadway floor heave in the future.

Orthogonal Multi-Carrier DS-CDMA with Frequency-Domain Equalization

NASA Astrophysics Data System (ADS)

Tanaka, Ken; Tomeba, Hiromichi; Adachi, Fumiyuki

Orthogonal multi-carrier direct sequence code division multiple access (orthogonal MC DS-CDMA) is a combination of orthogonal frequency division multiplexing (OFDM) and time-domain spreading, while multi-carrier code division multiple access (MC-CDMA) is a combination of OFDM and frequency-domain spreading. In MC-CDMA, a good bit error rate (BER) performance can be achieved by using frequency-domain equalization (FDE), since the frequency diversity gain is obtained. On the other hand, the conventional orthogonal MC DS-CDMA fails to achieve any frequency diversity gain. In this paper, we propose a new orthogonal MC DS-CDMA that can obtain the frequency diversity gain by applying FDE. The conditional BER analysis is presented. The theoretical average BER performance in a frequency-selective Rayleigh fading channel is evaluated by the Monte-Carlo numerical computation method using the derived conditional BER and is confirmed by computer simulation of the orthogonal MC DS-CDMA signal transmission.

Are trinuclear superhalogens promising candidates for building blocks of novel magnetic materials? A theoretical prospect from combined broken-symmetry density functional theory and ab initio study.

PubMed

Yu, Yang; Li, Chen; Yin, Bing; Li, Jian-Li; Huang, Yuan-He; Wen, Zhen-Yi; Jiang, Zhen-Yi

2013-08-07

The structures, relative stabilities, vertical electron detachment energies, and magnetic properties of a series of trinuclear clusters are explored via combined broken-symmetry density functional theory and ab initio study. Several exchange-correlation functionals are utilized to investigate the effects of different halogen elements and central atoms on the properties of the clusters. These clusters are shown to possess stronger superhalogen properties than previously reported dinuclear superhalogens. The calculated exchange coupling constants indicate the antiferromagnetic coupling between the transition metal ions. Spin density analysis demonstrates the importance of spin delocalization in determining the strengths of various couplings. Spin frustration is shown to occur in some of the trinuclear superhalogens. The coexistence of strong superhalogen properties and spin frustration implies the possibility of trinuclear superhalogens working as the building block of new materials of novel magnetic properties.

Optical study of a spectrum splitting solar concentrator based on a combination of a diffraction grating and a Fresnel lens

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

Michel, Céline, E-mail: cmichel@ulg.ac.be; Habraken, Serge; Hololab, University of Liège, Allée du 6 Août, 17

2015-09-28

This paper presents recent improvements of our new solar concentrator design for space application. The concentrator is based on a combination of a diffraction grating (blazed or lamellar) coupled with a Fresnel lens. Thanks to this diffractive/refractive combination, this optical element splits spatially and spectrally the light and focus approximately respectively visible light and IR light onto electrically independent specific cells. It avoid the use of MJs cells and then also their limitations like current matching and lattice matching conditions, leading theoretically to a more tolerant system. The concept is reminded, with recent optimizations, ideal and more realistic results, andmore » the description of an experimental realization highlighting the feasibility of the concept and the closeness of theoretical and experimental results.« less

Monolithic, multi-bandgap, tandem, ultra-thin, strain-counterbalanced, photovoltaic energy converters with optimal subcell bandgaps

DOEpatents

Wanlass, Mark W [Golden, CO; Mascarenhas, Angelo [Lakewood, CO

2012-05-08

Modeling a monolithic, multi-bandgap, tandem, solar photovoltaic converter or thermophotovoltaic converter by constraining the bandgap value for the bottom subcell to no less than a particular value produces an optimum combination of subcell bandgaps that provide theoretical energy conversion efficiencies nearly as good as unconstrained maximum theoretical conversion efficiency models, but which are more conducive to actual fabrication to achieve such conversion efficiencies than unconstrained model optimum bandgap combinations. Achieving such constrained or unconstrained optimum bandgap combinations includes growth of a graded layer transition from larger lattice constant on the parent substrate to a smaller lattice constant to accommodate higher bandgap upper subcells and at least one graded layer that transitions back to a larger lattice constant to accommodate lower bandgap lower subcells and to counter-strain the epistructure to mitigate epistructure bowing.

Use of borated polyethylene to improve low energy response of a prompt gamma based neutron dosimeter

NASA Astrophysics Data System (ADS)

Priyada, P.; Ashwini, U.; Sarkar, P. K.

2016-05-01

The feasibility of using a combined sample of borated polyethylene and normal polyethylene to estimate neutron ambient dose equivalent from measured prompt gamma emissions is investigated theoretically to demonstrate improvements in low energy neutron dose response compared to only polyethylene. Monte Carlo simulations have been carried out using the FLUKA code to calculate the response of boron, hydrogen and carbon prompt gamma emissions to mono energetic neutrons. The weighted least square method is employed to arrive at the best linear combination of these responses that approximates the ICRP fluence to dose conversion coefficients well in the energy range of 10-8 MeV to 14 MeV. The configuration of the combined system is optimized through FLUKA simulations. The proposed method is validated theoretically with five different workplace neutron spectra with satisfactory outcome.

Developing a theoretical framework for complex community-based interventions.

PubMed

Angeles, Ricardo N; Dolovich, Lisa; Kaczorowski, Janusz; Thabane, Lehana

2014-01-01

Applying existing theories to research, in the form of a theoretical framework, is necessary to advance knowledge from what is already known toward the next steps to be taken. This article proposes a guide on how to develop a theoretical framework for complex community-based interventions using the Cardiovascular Health Awareness Program as an example. Developing a theoretical framework starts with identifying the intervention's essential elements. Subsequent steps include the following: (a) identifying and defining the different variables (independent, dependent, mediating/intervening, moderating, and control); (b) postulating mechanisms how the independent variables will lead to the dependent variables; (c) identifying existing theoretical models supporting the theoretical framework under development; (d) scripting the theoretical framework into a figure or sets of statements as a series of hypotheses, if/then logic statements, or a visual model; (e) content and face validation of the theoretical framework; and (f) revising the theoretical framework. In our example, we combined the "diffusion of innovation theory" and the "health belief model" to develop our framework. Using the Cardiovascular Health Awareness Program as the model, we demonstrated a stepwise process of developing a theoretical framework. The challenges encountered are described, and an overview of the strategies employed to overcome these challenges is presented.

Today's Apprentices, Tomorrow's Leaders.

ERIC Educational Resources Information Center

Tuholski, Robert J.

1982-01-01

Describes an innovative three-year apprenticeship training program in metal cutting tool operation which combines a certification program from the company with an associate in arts degree in applied technology (industrial engineering) from a community college. The combination of hands-on training with theoretical training is explained. (CT)

The theoretical foundation and research progress for WBRT combined with erlotinib for the treatment of multiple brain metastases in patients with lung adenocarcinoma.

PubMed

Zhuang, Hongqing; Wang, Jun; Zhao, Lujun; Yuan, Zhiyong; Wang, Ping

2013-11-15

Tyrosine kinase inhibitors (TKIs) have revolutionized the treatment of lung adenocarcinoma, and a theoretical basis exists for utilising whole brain radiotherapy (WBRT) combined with erlotinib for the treatment for brain metastases in patients with lung adenocarcinoma. This therapeutic regimen has the potential to be a revolutionary treatment for which the most appropriate indication is lung adenocarcinoma. Currently, there is no difference in the treatment of brain metastasis, especially multiple brain metastases, in patients with lung adenocarcinoma of patients with other lung carcinomas. Furthermore, limited clinical trials that combine a TKI with WBRT to treat multiple lung adenocarcinoma metastases have been conducted, and many clinical questions remain unanswered. Lung adenocarcinoma has a high propensity to metastasize to the brain, and targeted therapy has been widely used; however, clinical trials are necessary to provide data to support the combination of erlotinib and WBRT. Copyright © 2013 UICC.

On the Correct Analysis of the Foundations of Theoretical Physics

NASA Astrophysics Data System (ADS)

Kalanov, Temur Z.

2007-04-01

The problem of truth in science -- the most urgent problem of our time -- is discussed. The correct theoretical analysis of the foundations of theoretical physics is proposed. The principle of the unity of formal logic and rational dialectics is a methodological basis of the analysis. The main result is as follows: the generally accepted foundations of theoretical physics (i.e. Newtonian mechanics, Maxwell electrodynamics, thermodynamics, statistical physics and physical kinetics, the theory of relativity, quantum mechanics) contain the set of logical errors. These errors are explained by existence of the global cause: the errors are a collateral and inevitable result of the inductive way of cognition of the Nature, i.e. result of movement from formation of separate concepts to formation of the system of concepts. Consequently, theoretical physics enters the greatest crisis. It means that physics as a science of phenomenon leaves the progress stage for a science of essence (information). Acknowledgment: The books ``Surprises in Theoretical Physics'' (1979) and ``More Surprises in Theoretical Physics'' (1991) by Sir Rudolf Peierls stimulated my 25-year work.

Synergistic effect of the interaction between naproxen and citral on inflammation in rats.

PubMed

Ortiz, Mario I; González-García, Martha P; Ponce-Monter, Héctor A; Castañeda-Hernández, Gilberto; Aguilar-Robles, Paulina

2010-12-15

The combination of non-steroidal anti-inflammatory drugs with herbs having analgesic effects can increase their antinociceptive activity and limit their side effects. The aim of the present study was to examine the effects on inflammation and gastric injury in rats resulting from the interaction between naproxen and citral. Naproxen, citral, or fixed-dose naproxen-citral combinations were administered orally and their anti-inflammation (carrageenan-induced paw edema) and gastric damage were assessed in rats. The pharmacological interaction type was evaluated by the isobolographic analysis. Naproxen, citral, or combinations of naproxen and citral produced anti-inflammatory effects. The sole administration of naproxen produced significant gastric damage, but this effect was not obtained with either citral or combinations. ED(30) values were estimated for the individual drugs, and isobolograms were constructed. The derived theoretical ED(30) for the anti-inflammatory effect was 504.4 mg/kg; this was significantly higher than the observed experimental value (190.6 mg/kg). These results indicate that a synergistic interaction underlies the anti-inflammatory effect. The data suggests that the naproxen-citral combination can interact and to produce minor gastric damage and may have therapeutic advantages for the clinical treatment of inflammation. Copyright © 2010 Elsevier GmbH. All rights reserved.

Control Coordination of Multiple Agents Through Decision Theoretic and Economic Methods

DTIC Science & Technology

2003-02-01

instructions, searching existing data sources, gathering and maintaining the data needed, and completing and reviewing this collection of information...investigated the design of test data for benchmarking such optimization algorithms. Our other research on combinatorial auctions included I...average combination rule. We exemplified these theoretical results with experiments on stock market data , demonstrating how ensembles of classifiers can

Synthesis, X-ray crystallography characterization, vibrational spectroscopic, molecular electrostatic potential maps, thermodynamic properties studies of N,N'-di(p-thiazole)formamidine.

PubMed

Rofouei, M K; Fereyduni, E; Sohrabi, N; Shamsipur, M; Attar Gharamaleki, J; Sundaraganesan, N

2011-01-01

In this work, we will report a combined experimental and theoretical study on molecular and vibrational structure of N,N'-di(p-thiazole)formamidine (DpTF). DpTF has been synthesized and characterized by elemental analysis, FT-IR, FT-Raman, 1H NMR, 13C NMR spectroscopy and X-ray single crystal diffraction. The FT-IR and FT-Raman spectra of DpTF were recorded in the solid phase. The optimized geometry was calculated by HF and B3LYP methods using 6-31G(d) basis set. The FT-IR and FT-Raman spectra of DpTF was calculated at the HF/B3LYP/6-31G(d) level and were interpreted in terms of potential energy distribution (PED) analysis. The scaled theoretical wavenumber showed very good agreement with the experimental values. A detailed interpretation of the infrared and Raman spectra of DpTF was reported. On the basis of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between Cp,m°, Sm°, Hm° and temperatures. Furthermore, molecular electrostatic potential maps (MESP) and total dipole moment properties of the compound have been calculated. Copyright © 2010 Elsevier B.V. All rights reserved.

Peak clustering in two-dimensional gas chromatography with mass spectrometric detection based on theoretical calculation of two-dimensional peak shapes: the 2DAid approach.

PubMed

van Stee, Leo L P; Brinkman, Udo A Th

2011-10-28

A method is presented to facilitate the non-target analysis of data obtained in temperature-programmed comprehensive two-dimensional (2D) gas chromatography coupled to time-of-flight mass spectrometry (GC×GC-ToF-MS). One main difficulty of GC×GC data analysis is that each peak is usually modulated several times and therefore appears as a series of peaks (or peaklets) in the one-dimensionally recorded data. The proposed method, 2DAid, uses basic chromatographic laws to calculate the theoretical shape of a 2D peak (a cluster of peaklets originating from the same analyte) in order to define the area in which the peaklets of each individual compound can be expected to show up. Based on analyte-identity information obtained by means of mass spectral library searching, the individual peaklets are then combined into a single 2D peak. The method is applied, amongst others, to a complex mixture containing 362 analytes. It is demonstrated that the 2D peak shapes can be accurately predicted and that clustering and further processing can reduce the final peak list to a manageable size. Copyright © 2011 Elsevier B.V. All rights reserved.

Pronounced non-Arrhenius behaviour of hydrogen-abstractions from toluene and derivatives by phthalimide-N-oxyl radicals: a theoretical study.

PubMed

Hermans, Ive; Jacobs, Pierre; Peeters, Jozef

2008-02-28

Abstraction of hydrogen atoms by pthalimide-N-oxyl radicals is an important step in the N-hydroxyphthalimide catalyzed autoxidation of hydrocarbons. In this contribution, the temperature dependency of this reaction is evaluated by a detailed transition state theory based kinetic analysis for the case of toluene. Tunneling was found to play a very important role, enhancing the rate constant by a factor of 20 at room temperature. As a result, tunneling, in combination with the existence of two distinct rotamers of the transition state, causes a pronounced temperature dependency of the pre-exponential frequency factor, and, as a consequence, marked curvature of the Arrhenius plot. This explains why earlier experimental studies over a limited temperature range around 300 K found formal Arrhenius activation energies and pre-factors that are 4 kcal mol(-1) and three orders of magnitude smaller than the actual energy barrier and the corresponding frequency factor, respectively. Also as a consequence of tunneling, substitution of a deuterium atom for a hydrogen atom causes a large decrease in the rate constant, in agreement with the measured kinetic isotope effects. The present theoretical analysis, complementary to the experimental rate coefficient data, allows for a reliable prediction of the rate coefficient at higher temperatures, relevant for actual autoxidation processes.

Statistical comparison of a hybrid approach with approximate and exact inference models for Fusion 2+

NASA Astrophysics Data System (ADS)

Lee, K. David; Wiesenfeld, Eric; Gelfand, Andrew

2007-04-01

One of the greatest challenges in modern combat is maintaining a high level of timely Situational Awareness (SA). In many situations, computational complexity and accuracy considerations make the development and deployment of real-time, high-level inference tools very difficult. An innovative hybrid framework that combines Bayesian inference, in the form of Bayesian Networks, and Possibility Theory, in the form of Fuzzy Logic systems, has recently been introduced to provide a rigorous framework for high-level inference. In previous research, the theoretical basis and benefits of the hybrid approach have been developed. However, lacking is a concrete experimental comparison of the hybrid framework with traditional fusion methods, to demonstrate and quantify this benefit. The goal of this research, therefore, is to provide a statistical analysis on the comparison of the accuracy and performance of hybrid network theory, with pure Bayesian and Fuzzy systems and an inexact Bayesian system approximated using Particle Filtering. To accomplish this task, domain specific models will be developed under these different theoretical approaches and then evaluated, via Monte Carlo Simulation, in comparison to situational ground truth to measure accuracy and fidelity. Following this, a rigorous statistical analysis of the performance results will be performed, to quantify the benefit of hybrid inference to other fusion tools.

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

Liao, Yubo; School of Physics and Electronic Information Science, Gannan Normal University, Ganzhou 341000; Lei, Yunfei

An image converter tube with a magnetic lens was used to obtain static images of moiré fringes formed by electron beam. These moiré fringes are formed due to the interference between the anode mesh and the photocathode containing slits of various spatial frequencies. Moiré fringes are observed at an accelerating voltage of 3.5 kV requiring the magnetic excitation condition of ∼550 ampere-turns. Not only the features of the fringes are analyzed but also the change of fringe spacing as a function of the rotation angle is investigated. The experimental results are found well in agreement with the theoretical analysis. By changingmore » the rotation angle or adjusting the excitation condition of the magnetic lens, we were able to record parallel moiré and secondary moiré fringes too. The secondary moiré fringes can be observed in the rotation angle range of −39.5° to −50.6°. The theoretical analysis indicates that the secondary moiré is formed by the interference between the photocathode slits and the 2-D periodic structure of the anode mesh. Combining our proposed moiré method with the pulse-dilation technique may potentially open the door for future applications, in various fields including, but not limited to, ultrafast electrical pulse diagnostics.« less

Social disorganization and the profile of child welfare: Explaining child welfare activity by the community-level factors.

PubMed

Harrikari, Timo

2014-10-01

This article addresses the question of the structure of local child welfare activities in light of community-level factors. It poses the following research questions: how are different community-level factors related to child welfare client structures in communities and what is the extent to which these factors explain structural differences? The applied theoretical framework is based on social disorganization and strain theories as well as human developmental approach. The data has been collected from two Finnish national databases and it consists of variables containing 257 Finnish municipalities. The method of analysis is multinomial logistic regression. The results suggest that the local child welfare structures are tied to social disorganization, policing and culture as well as to the intensity of control in the communities. In general, the more fragile the communal structures, the more last-resort child welfare there is in the community. Combining fragile communal structures with weak dependency ratio and high proportion of social workers, the more intense the level of child welfare statistics indicated. The results indicate that the theoretical framework for the application of child welfare activity analysis is justified, but they also suggest that it requires further development through both context-bound reflection and application. Copyright © 2014 Elsevier Ltd. All rights reserved.

Beyond a series of security nets: Applying STAMP & STPA to port security

DOE PAGES

Williams, Adam D.

2015-11-17

Port security is an increasing concern considering the significant role of ports in global commerce and today’s increasingly complex threat environment. Current approaches to port security mirror traditional models of accident causality -- ‘a series of security nets’ based on component reliability and probabilistic assumptions. Traditional port security frameworks result in isolated and inconsistent improvement strategies. Recent work in engineered safety combines the ideas of hierarchy, emergence, control and communication into a new paradigm for understanding port security as an emergent complex system property. The ‘System-Theoretic Accident Model and Process (STAMP)’ is a new model of causality based on systemsmore » and control theory. The associated analysis process -- System Theoretic Process Analysis (STPA) -- identifies specific technical or procedural security requirements designed to work in coordination with (and be traceable to) overall port objectives. This process yields port security design specifications that can mitigate (if not eliminate) port security vulnerabilities related to an emphasis on component reliability, lack of coordination between port security stakeholders or economic pressures endemic in the maritime industry. As a result, this article aims to demonstrate how STAMP’s broader view of causality and complexity can better address the dynamic and interactive behaviors of social, organizational and technical components of port security.« less

Alternative approaches to analytical designs in occupational injury epidemiology.

PubMed

Mittleman, M A; Maldonado, G; Gerberich, S G; Smith, G S; Sorock, G S

1997-08-01

In this paper, we discuss the theoretical framework upon which observational studies of occupational injuries are based. Following a general description of how causal effects are estimated, the challenges faced by researchers working in this area are outlined, with an emphasis on case-control studies. These challenges include defining the at-risk period for workers whose tasks change over time and whose hazard period may be very brief, evaluating the underreporting of both exposures and injuries, and considering the effects of multiple injuries per individual on study design and data analysis. We review both the theoretical and practical considerations in the design and conduct of traditional case-control studies, based on the collection of individual level data, as well as other approaches, such as using information culled from administrative and descriptive databases, and case-control studies in which the plant or work site is the unit of analysis. The case-crossover design is also reviewed and its utility for reducing confounding due to differences between individuals by self-matching is highlighted. While this design has not yet been applied to the work setting, its potential for increasing our understanding of the causes of acute-onset occupational injuries seems promising. Finally, a variety of hybrid designs are discussed, including combinations of case-control, case-crossover, and cohort designs.

Mechanism analysis on finishing of reaction-sintered silicon carbide by combination of water vapor plasma oxidation and ceria slurry polishing

NASA Astrophysics Data System (ADS)

Shen, Xinmin; Tu, Qunzhang; Deng, Hui; Jiang, Guoliang; Yamamura, Kazuya

2015-05-01

Reaction-sintered silicon carbide (RS-SiC), which is considered as a promising mirror material for space telescope systems, requires a high surface property. An ultrasmooth surface with a Ra surface roughness of 0.480 nm was obtained after water vapor plasma oxidation for 90 min followed by ceria slurry polishing for 40 min. The oxidation process of RS-SiC by water vapor plasma was analyzed based on the Deal-Grove model, and the theoretical calculation results are consistent with the measured data obtained by scanning white light interferometer (SWLI), scanning electron microscopy/energy-dispersive x-ray, and atomic force microscope. The polishing process of oxidized RS-SiC by ceria slurry was investigated according to the Preston equation, which would theoretically forecast the evolutions of RS-SiC surfaces along with the increasing of polishing time, and it was experimentally verified by comparing the surface roughnesses obtained by SWLI and the surface morphologies obtained by SEM. The mechanism analysis on the finishing of RS-SiC would be effective for the optimization of water vapor plasma oxidation parameters and ceria slurry polishing parameters, which will promote the application of RS-SiC substrates by improving the surface property obtained by the oxidation-assisted polishing method.

Beyond a series of security nets: Applying STAMP & STPA to port security

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

Williams, Adam D.

Port security is an increasing concern considering the significant role of ports in global commerce and today’s increasingly complex threat environment. Current approaches to port security mirror traditional models of accident causality -- ‘a series of security nets’ based on component reliability and probabilistic assumptions. Traditional port security frameworks result in isolated and inconsistent improvement strategies. Recent work in engineered safety combines the ideas of hierarchy, emergence, control and communication into a new paradigm for understanding port security as an emergent complex system property. The ‘System-Theoretic Accident Model and Process (STAMP)’ is a new model of causality based on systemsmore » and control theory. The associated analysis process -- System Theoretic Process Analysis (STPA) -- identifies specific technical or procedural security requirements designed to work in coordination with (and be traceable to) overall port objectives. This process yields port security design specifications that can mitigate (if not eliminate) port security vulnerabilities related to an emphasis on component reliability, lack of coordination between port security stakeholders or economic pressures endemic in the maritime industry. As a result, this article aims to demonstrate how STAMP’s broader view of causality and complexity can better address the dynamic and interactive behaviors of social, organizational and technical components of port security.« less

Vanadium supersaturated silicon system: a theoretical and experimental approach

NASA Astrophysics Data System (ADS)

Garcia-Hemme, Eric; García, Gregorio; Palacios, Pablo; Montero, Daniel; García-Hernansanz, Rodrigo; Gonzalez-Diaz, Germán; Wahnon, Perla

2017-12-01

The effect of high dose vanadium ion implantation and pulsed laser annealing on the crystal structure and sub-bandgap optical absorption features of V-supersaturated silicon samples has been studied through the combination of experimental and theoretical approaches. Interest in V-supersaturated Si focusses on its potential as a material having a new band within the Si bandgap. Rutherford backscattering spectrometry measurements and formation energies computed through quantum calculations provide evidence that V atoms are mainly located at interstitial positions. The response of sub-bandgap spectral photoconductance is extended far into the infrared region of the spectrum. Theoretical simulations (based on density functional theory and many-body perturbation in GW approximation) bring to light that, in addition to V atoms at interstitial positions, Si defects should also be taken into account in explaining the experimental profile of the spectral photoconductance. The combination of experimental and theoretical methods provides evidence that the improved spectral photoconductance up to 6.2 µm (0.2 eV) is due to new sub-bandgap transitions, for which the new band due to V atoms within the Si bandgap plays an essential role. This enables the use of V-supersaturated silicon in the third generation of photovoltaic devices.

Theoretical Approaches to Enhancing Motivation for Adherence to Antidepressant Medications.

PubMed

Hamrin, Vanya; Sinclair, Vaughn G; Gardner, Virginia

2017-04-01

Adherence to antidepressants is a major challenge in our health care system, with a high percentage of patients discontinuing their medications within six months. The purpose of this position paper is to discuss theoretical frameworks that address the psychological beliefs, benefits and barriers and feelings of autonomy that affect a person's willingness and motivation to take anti-depressant medications within a therapeutic relationship with a nurse practitioner. Three theoretical frameworks were selected to highlight particular perspectives relevant to enhancing patient motivation for medication adherence. The Self-Regulation Model, Health Belief Model, and Self-Determination Theory combined with motivational interviewing all offer guidance on strategies for improving adherence to antidepressants. The Self-Regulation Model underscores the importance of illness representations that prompt considering patient perceptions of depression that affect adherence. The Health Belief Model focuses on cost-benefit considerations that affect patient's adherence, along with perceived control. Finally, Self-Determination Theory combined with motivational interviewing offers strategies that enhance autonomy and optimize collaboration and motivation for adherence. These three theoretical models are applied to a vignette for a patient who is having difficulty with adherence to antidepressant medication. Copyright © 2016 Elsevier Inc. All rights reserved.

Theoretical investigation on the microstructure of triethylene glycol based deep eutectic solvents: COSMO-RS and TURBOMOLE prediction

NASA Astrophysics Data System (ADS)

Aissaoui, Tayeb; Benguerba, Yacine; AlNashef, Inas M.

2017-08-01

The in-silico combination mechanism of triethylene glycol based DESs has been studied. COSMO-RS and graphical user interface TmoleX software were used to predict the interaction mechanism of hydrogen bond donors (HBDs) with hydrogen bond acceptors (HBA) to form DESs. The predicted IR results were compared with the previously reported experimental FT-IR analysis for the same studied DESs. The sigma profiles for the HBD, HBAs and formed DESs were interpreted to identify qualitatively molecular properties like polarity or hydrogen bonding donor and acceptor abilities. The predicted physicochemical properties reported in this study were in good agreement with experimental ones.

An Accurate and Stable FFT-based Method for Pricing Options under Exp-Lévy Processes

NASA Astrophysics Data System (ADS)

Ding, Deng; Chong U, Sio

2010-05-01

An accurate and stable method for pricing European options in exp-Lévy models is presented. The main idea of this new method is combining the quadrature technique and the Carr-Madan Fast Fourier Transform methods. The theoretical analysis shows that the overall complexity of this new method is still O(N log N) with N grid points as the fast Fourier transform methods. Numerical experiments for different exp-Lévy processes also show that the numerical algorithm proposed by this new method has an accuracy and stability for the small strike prices K. That develops and improves the Carr-Madan method.

Quantum Interference Effects in Resonant Raman Spectroscopy of Single- and Triple-Layer MoTe2 from First-Principles

NASA Astrophysics Data System (ADS)

Miranda, Henrique P. C.; Reichardt, Sven; Froehlicher, Guillaume; Molina-Sánchez, Alejandro; Berciaud, Stéphane; Wirtz, Ludger

2017-04-01

We present a combined experimental and theoretical study of resonant Raman spectroscopy in single- and triple-layer MoTe$_2$. Raman intensities are computed entirely from first principles by calculating finite differences of the dielectric susceptibility. In our analysis, we investigate the role of quantum interference effects and the electron-phonon coupling. With this method, we explain the experimentally observed intensity inversion of the $A^\\prime_1$ vibrational modes in triple-layer MoTe2 with increasing laser photon energy. Finally, we show that a quantitative comparison with experimental data requires the proper inclusion of excitonic effects.

Hadron collider searches for diboson resonances

NASA Astrophysics Data System (ADS)

Dorigo, Tommaso

2018-05-01

This review covers results of searches for new elementary particles that decay into boson pairs (dibosons), performed at the CERN Large Hadron Collider in proton-proton collision data collected by the ATLAS and CMS experiments at 7-, 8-, and 13-TeV center-of-mass energy until the year 2017. The available experimental results of the analysis of final states including most of the possible two-object combinations of W and Z bosons, photons, Higgs bosons, and gluons place stringent constraints on a variety of theoretical ideas that extend the standard model, pushing into the multi-TeV region the scale of allowed new physics phenomena.

General squark flavour mixing: constraints, phenomenology and benchmarks

DOE PAGES

De Causmaecker, Karen; Fuks, Benjamin; Herrmann, Bjorn; ...

2015-11-19

Here, we present an extensive study of non-minimal flavour violation in the squark sector in the framework of the Minimal Supersymmetric Standard Model. We investigate the effects of multiple non-vanishing flavour-violating elements in the squark mass matrices by means of a Markov Chain Monte Carlo scanning technique and identify parameter combinations that are favoured by both current data and theoretical constraints. We then detail the resulting distributions of the flavour-conserving and flavour-violating model parameters. Based on this analysis, we propose a set of benchmark scenarios relevant for future studies of non-minimal flavour violation in the Minimal Supersymmetric Standard Model.

A Multipath Mitigation Algorithm for vehicle with Smart Antenna

NASA Astrophysics Data System (ADS)

Ji, Jing; Zhang, Jiantong; Chen, Wei; Su, Deliang

2018-01-01

In this paper, the antenna array adaptive method is used to eliminate the multipath interference in the environment of GPS L1 frequency. Combined with the power inversion (PI) algorithm and the minimum variance no distortion response (MVDR) algorithm, the anti-Simulation and verification of the antenna array, and the program into the FPGA, the actual test on the CBD road, the theoretical analysis of the LCMV criteria and PI and MVDR algorithm principles and characteristics of MVDR algorithm to verify anti-multipath interference performance is better than PI algorithm, The satellite navigation in the field of vehicle engineering practice has some guidance and reference.

Failure modes for compression loaded angle-ply plates with holes

NASA Technical Reports Server (NTRS)

Burns, S. W.; Herakovich, C. T.; Williams, J. G.

1987-01-01

A combined theoretical-experimental investigation of failure in notched, graphite-epoxy, angle-ply laminates subjected to far-field compression loading indicates that failure generally initiates on the hole boundary and propagates along a line parallel to the fiber orientation of the laminate. The strength of notched laminates with specimen width-to-hole diameter ratios of 5 and 10 are compared to the strength of unnotched laminates. The experimental results are complemented by a three-dimensional finite element stress analysis that includes interlaminar stresses around holes in (+/- theta)s laminates. The finite element predictions indicate that failure is initiated by shear stresses at the hole boundary.

Theoretical aerodynamic characteristics of a family of slender wing-tail-body combinations

NASA Technical Reports Server (NTRS)

Lomax, Harvard; Byrd, Paul F

1951-01-01

The aerodynamic characteristics of an airplane configuration composed of a swept-back, nearly constant chord wing and a triangular tail mounted on a cylindrical body are presented. The analysis is based on the assumption that the free-stream Mach number is near unity or that the configuration is slender. The calculations for the tail are made on the assumption that the vortex system trailing back from the wing is either a sheet lying entirely in the plane of the flat tail surface or has completely "rolled up" into two point vortices that lie either in, above, or below the plane of the tail surface.

Analysis of an entrainment model of the jet in a crossflow

NASA Technical Reports Server (NTRS)

Chang, H. S.; Werner, J. E.

1972-01-01

A theoretical model has been proposed for the problem of a round jet in an incompressible cross-flow. The method of matched asymptotic expansions has been applied to this problem. For the solution to the flow problem in the inner region, the re-entrant wake flow model was used with the re-entrant flow representing the fluid entrained by the jet. Higher order corrections are obtained in terms of this basic solution. The perturbation terms in the outer region was found to be a line distribution of doublets and sources. The line distribution of sources represents the combined effect of the entrainment and the displacement.

Laser spectroscopic visualization of hydrogen bond motions in liquid water

NASA Astrophysics Data System (ADS)

Bratos, S.; Leicknam, J.-Cl.; Pommeret, S.; Gallot, G.

2004-12-01

Ultrafast pump-probe experiments are described permitting a visualization of molecular motions in diluted HDO/D 2O solutions. The experiments were realized in the mid-infrared spectral region with a time resolution of 150 fs. They were interpreted by a careful theoretical analysis, based on the correlation function approach of statistical mechanics. Combining experiment and theory, stretching motions of the OH⋯O bonds as well as HDO rotations were 'filmed' in real time. It was found that molecular rotations are the principal agent of hydrogen bond breaking and making in water. Recent literatures covering the subject, including molecular dynamics simulations, are reviewed in detail.

Theory of electronic phase locking of an optical array without a reference beam

NASA Astrophysics Data System (ADS)

Shay, Thomas M.

2006-08-01

The first theory for two novel coherent beam combination architectures that are the first electronic beam combination architectures that completely eliminate the need for a separate reference beam are presented. Detailed theoretical models are developed and presented for the first time.

Rapid Method Development in Hydrophilic Interaction Liquid Chromatography for Pharmaceutical Analysis Using a Combination of Quantitative Structure-Retention Relationships and Design of Experiments.

PubMed

Taraji, Maryam; Haddad, Paul R; Amos, Ruth I J; Talebi, Mohammad; Szucs, Roman; Dolan, John W; Pohl, Chris A

2017-02-07

A design-of-experiment (DoE) model was developed, able to describe the retention times of a mixture of pharmaceutical compounds in hydrophilic interaction liquid chromatography (HILIC) under all possible combinations of acetonitrile content, salt concentration, and mobile-phase pH with R 2 > 0.95. Further, a quantitative structure-retention relationship (QSRR) model was developed to predict retention times for new analytes, based only on their chemical structures, with a root-mean-square error of prediction (RMSEP) as low as 0.81%. A compound classification based on the concept of similarity was applied prior to QSRR modeling. Finally, we utilized a combined QSRR-DoE approach to propose an optimal design space in a quality-by-design (QbD) workflow to facilitate the HILIC method development. The mathematical QSRR-DoE model was shown to be highly predictive when applied to an independent test set of unseen compounds in unseen conditions with a RMSEP value of 5.83%. The QSRR-DoE computed retention time of pharmaceutical test analytes and subsequently calculated separation selectivity was used to optimize the chromatographic conditions for efficient separation of targets. A Monte Carlo simulation was performed to evaluate the risk of uncertainty in the model's prediction, and to define the design space where the desired quality criterion was met. Experimental realization of peak selectivity between targets under the selected optimal working conditions confirmed the theoretical predictions. These results demonstrate how discovery of optimal conditions for the separation of new analytes can be accelerated by the use of appropriate theoretical tools.

Relativity Parameters Determined from Lunar Laser Ranging

NASA Technical Reports Server (NTRS)

Williams, J. G.; Newhall, X. X.; Dickey, J. O.

1996-01-01

Analysis of 24 years of lunar laser ranging data is used to test the principle of equivalence, geodetic precession, the PPN parameters beta and gamma, and G/G. Recent data can be fitted with a rms scatter of 3 cm. (a) Using the Nordtvedt effect to test the principle of equivalence, it is found that the Moon and Earth accelerate alike in the Sun's field. The relative accelerations match to within 5 x 10(exp -13) . This limit, combined with an independent determination of y from planetary time delay, gives beta. Including the uncertainty due to compositional differences, the parameter beta differs from unity by no more than 0.0014; and, if the weak equivalence principle is satisfied, the difference is no more than 0.0006. (b) Geodetic precession matches its expected 19.2 marc sec/yr rate within 0.7%. This corresponds to a 1% test of gamma. (c) Apart from the Nordtvedt effect, beta and gamma can be tested from their influence on the lunar orbit. It is argued theoretically that the linear combination 0.8(beta) + 1.4(gamma) can be tested at the 1% level of accuracy. For solutions using numerically derived partial derivatives, higher sensitivity is found. Both 6 and y match the values of general relativity to within 0.005, and the linear combination beta+ gamma matches to within 0,003, but caution is advised due to the lack of theoretical understanding of these sensitivities. (d) No evidence for a changing gravitational constant is found, with absolute value of G/G less than or equal to 8 x lO(exp -12)/yr. There is significant sensitivity to G/G through solar perturbations on the lunar orbit.

The valence and Rydberg states of difluoromethane: A combined experimental vacuum ultraviolet spectrum absorption and theoretical study by ab initio configuration interaction and density functional computations

NASA Astrophysics Data System (ADS)

Palmer, Michael H.; Vrønning Hoffmann, Søren; Jones, Nykola C.; Coreno, Marcello; de Simone, Monica; Grazioli, Cesare

2018-06-01

The vacuum ultraviolet (VUV) spectrum for CH2F2 from a new synchrotron study has been combined with earlier data and subjected to detailed scrutiny. The onset of absorption, band I and also band IV, is resolved into broad vibrational peaks, which contrast with the continuous absorption previously claimed. A new theoretical analysis, using a combination of time dependent density functional theory (TDDFT) calculations and complete active space self-consistent field, leads to a major new interpretation. Adiabatic excitation energies (AEEs) and vertical excitation energies, evaluated by these methods, are used to interpret the spectra in unprecedented detail using theoretical vibronic analysis. This includes both Franck-Condon (FC) and Herzberg-Teller (HT) effects on cold and hot bands. These results lead to the re-assignment of several known excited states and the identification of new ones. The lowest calculated AEE sequence for singlet states is 11B1 ˜ 11A2 < 21B1 < 11A1 < 21A1 < 11B2 < 31A1 < 31B1. These, together with calculated higher energy states, give a satisfactory account of the principal maxima observed in the VUV spectrum. Basis sets up to quadruple zeta valence with extensive polarization are used. The diffuse functions within this type of basis generate both valence and low-lying Rydberg excited states. The optimum position for the site of further diffuse functions in the calculations of Rydberg states is shown to lie on the H-atoms. The routine choice on the F-atoms is shown to be inadequate for both CHF3 and CH2F2. The lowest excitation energy region has mixed valence and Rydberg character. TDDFT calculations show that the unusual structure of the onset arises from the near degeneracy of 11B1 and 11A2 valence states, which mix in symmetric and antisymmetric combinations. The absence of fluorescence in the 10.8-11 eV region contrasts with strong absorption. This is interpreted by the 21B1 and 11A1 states where no fluorescence is calculated for these two states, which are only active in absorption. The nature of the two states, 11B1 and 21B1, is fundamentally different, but both are complex owing to the presence of FC and HT effects occurring in different ways. The two most intense bands, close to 12.5 and 15.5 eV, contain valence states as expected; the onset of the 15.5 eV band shows a set of vibrational peaks, but the vibration frequency does not correspond to any of the photoelectron spectral (PES) structure and is clearly valence in nature. The routine use of PES footprints to detect Rydberg states in VUV spectra is shown to be inadequate. The combined effects of FC and HT in the VUV spectral bands lead to additional vibrations when compared with the PES.

Finite Element Analysis and Vibration Control of Lorry’s Shift Mechanism

NASA Astrophysics Data System (ADS)

Qiangwei, Li

2017-11-01

The transmission is one of the important parts of the automobile’s transmission system, Shift mechanism’s main function of transmission is to adjust the position of the shift fork, toggle the synchronizer’s tooth ring, so that the gears are separated and combined to achieve the shift. Therefore, in order to ensure the reliability and stability of the shift process, the vibration characteristics of the shift mechanism cannot be ignored. The static analysis of the shift fork is carried out, and the stress distribution of the shift fork is obtained according to the operating characteristics of the shift mechanism of the lorry transmission in this paper. The modal analysis of the shift mechanism shows the low-order vibration frequencies and the corresponding modal vibration shapes, and the vibration control analysis is carried out according to the simulation results. The simulation results provide the theoretical basis for the reasonable optimization design of the shift mechanism of the lorry transmission.

Alternative Measures of Between-Study Heterogeneity in Meta-Analysis: Reducing the Impact of Outlying Studies

PubMed Central

Lin, Lifeng; Chu, Haitao; Hodges, James S.

2016-01-01

Summary Meta-analysis has become a widely used tool to combine results from independent studies. The collected studies are homogeneous if they share a common underlying true effect size; otherwise, they are heterogeneous. A fixed-effect model is customarily used when the studies are deemed homogeneous, while a random-effects model is used for heterogeneous studies. Assessing heterogeneity in meta-analysis is critical for model selection and decision making. Ideally, if heterogeneity is present, it should permeate the entire collection of studies, instead of being limited to a small number of outlying studies. Outliers can have great impact on conventional measures of heterogeneity and the conclusions of a meta-analysis. However, no widely accepted guidelines exist for handling outliers. This article proposes several new heterogeneity measures. In the presence of outliers, the proposed measures are less affected than the conventional ones. The performance of the proposed and conventional heterogeneity measures are compared theoretically, by studying their asymptotic properties, and empirically, using simulations and case studies. PMID:27167143

Electroosmosis in a Finite Cylindrical Pore: Simple Models of End Effects

PubMed Central

2015-01-01

A theoretical model of electroosmosis through a circular pore of radius a that traverses a membrane of thickness h is investigated. Both the cylindrical surface of the pore and the outer surfaces of the membrane are charged. When h ≫ a, end effects are negligible, and the results of full numerical computations of electroosmosis in an infinite pore agree with theory. When h = 0, end effects dominate, and computations again agree with analysis. For intermediate values of h/a, an approximate analysis that combines these two limiting cases captures the main features of computational results when the Debye length κ–1 is small compared with the pore radius a. However, the approximate analysis fails when κ–1 ≫ a, when the charge cloud due to the charged cylindrical walls of the pore spills out of the ends of the pore, and the electroosmotic flow is reduced. When this spilling out is included in the analysis, agreement with computation is restored. PMID:25020257

Theoretical foundations for finite-time transient stability and sensitivity analysis of power systems

NASA Astrophysics Data System (ADS)

Dasgupta, Sambarta

Transient stability and sensitivity analysis of power systems are problems of enormous academic and practical interest. These classical problems have received renewed interest, because of the advancement in sensor technology in the form of phasor measurement units (PMUs). The advancement in sensor technology has provided unique opportunity for the development of real-time stability monitoring and sensitivity analysis tools. Transient stability problem in power system is inherently a problem of stability analysis of the non-equilibrium dynamics, because for a short time period following a fault or disturbance the system trajectory moves away from the equilibrium point. The real-time stability decision has to be made over this short time period. However, the existing stability definitions and hence analysis tools for transient stability are asymptotic in nature. In this thesis, we discover theoretical foundations for the short-term transient stability analysis of power systems, based on the theory of normally hyperbolic invariant manifolds and finite time Lyapunov exponents, adopted from geometric theory of dynamical systems. The theory of normally hyperbolic surfaces allows us to characterize the rate of expansion and contraction of co-dimension one material surfaces in the phase space. The expansion and contraction rates of these material surfaces can be computed in finite time. We prove that the expansion and contraction rates can be used as finite time transient stability certificates. Furthermore, material surfaces with maximum expansion and contraction rate are identified with the stability boundaries. These stability boundaries are used for computation of stability margin. We have used the theoretical framework for the development of model-based and model-free real-time stability monitoring methods. Both the model-based and model-free approaches rely on the availability of high resolution time series data from the PMUs for stability prediction. The problem of sensitivity analysis of power system, subjected to changes or uncertainty in load parameters and network topology, is also studied using the theory of normally hyperbolic manifolds. The sensitivity analysis is used for the identification and rank ordering of the critical interactions and parameters in the power network. The sensitivity analysis is carried out both in finite time and in asymptotic. One of the distinguishing features of the asymptotic sensitivity analysis is that the asymptotic dynamics of the system is assumed to be a periodic orbit. For asymptotic sensitivity analysis we employ combination of tools from ergodic theory and geometric theory of dynamical systems.

Determination of detonation wave boundary angles via hydrocode simulations using CREST

NASA Astrophysics Data System (ADS)

Whitworth, N. J.; Childs, M.

2017-01-01

A key input parameter to Detonation Shock Dynamics models is the angle that the propagating detonation wave makes with the charge edge. This is commonly referred to as the boundary angle, and is a property of the explosive/confiner material combination. Such angles can be determined: (i) experimentally from measured detonation wave-shapes, (ii) theoretically, or (iii) via hydrocode simulations using a reactive burn model. Of these approaches: (i) is difficult because of resolution, (ii) breaks down for certain configurations, while (iii) requires a well validated model. In this paper, the CREST reactive burn model, which has previously been successful in modelling a wide range of explosive phenomena, is used to simulate recent Detonation Confinement Sandwich Tests conducted at LANL using the insensitive high explosive PBX 9502. Simulated detonation wave-shapes in PBX 9502 for a number of different confiner materials and combinations closely match those recorded from the experiments. Boundary angles were subsequently extracted from the simulated results via a wave-shape analysis toolkit. The results shown demonstrate the usefulness of CREST in determining detonation wave boundary angles for a range of explosive/confiner material combinations.

Improvement and empirical research on chaos control by theory of "chaos + chaos = order".

PubMed

Fulai, Wang

2012-12-01

This paper focuses on advancing the understanding of Parrondian effects and their paradoxical behavior in nonlinear dynamical systems. Some examples are given to show that a dynamics combined by more than two discrete chaotic dynamics in deterministic manners can give rise to order when combined. The chaotic maps in our study are more general than those in the current literatures as far as "chaos + chaos = order" is concerned. Some problems left over in the current literatures are solved. It is proved both theoretically and numerically that, given any m chaotic dynamics generated by the one-dimensional real Mandelbrot maps, it is no possible to get a periodic system when all the m chaotic dynamics are alternated in random manner, but for any integer m(m ≥ 2) a dynamics combined in deterministic manner by m Mandelbrot chaotic dynamics can be found to give rise to a periodic dynamics of m periods. Numerical and mathematical analysis prove that the paradoxical phenomenon of "chaos + chaos = order" also exist in the dynamics generated by non-Mandelbrot maps.

Modeling the heat transfer problem for the novel combined cryosurgery and hyperthermia system.

PubMed

Zhao, Gang; Bai, Xue-Fei; Luo, Da-Wei; Gao, Da-Yong

2006-01-01

A multidimensional, finite element analysis (FEA) for the freezing, holding, rewarming and heating processes of biological tissues during the cryosurgery process of the new Combined Cryosurgery/Hyperthermia System is presented to theoretically test its validity. The tissues are treated as nonideal materials freezing over a temperature range, and the thermophysical properties of which are temperature dependent. The enthalpy method is applied to solve the highly nonlinear problem. It was found that when the same boundary condition and the same target tissue presented, the novel Cryosurgery/Hyperthermia System could supply the target tissue an approximative cooling rate, a much lower minimal temperature, a much greater warming rate, and a much greater thermal gradients compared with that of the simplified Endocare system. The numerical simulation indicates that the novel combined cryosurgery and hyperthermia system can provide an excellent curative effect in the corresponding cryotherapy. And the most attractive feature of this FEA framework is that it can be easily mastered by the surgeon without in-depth theory of heat transfer to analyze the cryosurgery process beforehand due to the friendly GUI (graphical user interface) of Ansys software.

First spin-resolved electron distributions in crystals from combined polarized neutron and X-ray diffraction experiments.

PubMed

Deutsch, Maxime; Gillon, Béatrice; Claiser, Nicolas; Gillet, Jean-Michel; Lecomte, Claude; Souhassou, Mohamed

2014-05-01

Since the 1980s it has been possible to probe crystallized matter, thanks to X-ray or neutron scattering techniques, to obtain an accurate charge density or spin distribution at the atomic scale. Despite the description of the same physical quantity (electron density) and tremendous development of sources, detectors, data treatment software etc., these different techniques evolved separately with one model per experiment. However, a breakthrough was recently made by the development of a common model in order to combine information coming from all these different experiments. Here we report the first experimental determination of spin-resolved electron density obtained by a combined treatment of X-ray, neutron and polarized neutron diffraction data. These experimental spin up and spin down densities compare very well with density functional theory (DFT) calculations and also confirm a theoretical prediction made in 1985 which claims that majority spin electrons should have a more contracted distribution around the nucleus than minority spin electrons. Topological analysis of the resulting experimental spin-resolved electron density is also briefly discussed.

Performance analysis of a bio-gasification based combined cycle power plant employing indirectly heated humid air turbine

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

Mukherjee, S., E-mail: sankha.deepp@gmail.com; Mondal, P., E-mail: mondal.pradip87@gmail.com; Ghosh, S., E-mail: sudipghosh.becollege@gmail.com

Rapid depletion of fossil fuel has forced mankind to look into alternative fuel resources. In this context, biomass based power generation employing gas turbine appears to be a popular choice. Bio-gasification based combined cycle provides a feasible solution as far as grid-independent power generation is concerned for rural electrification projects. Indirectly heated gas turbine cycles are promising alternatives as they avoid downstream gas cleaning systems. Advanced thermodynamic cycles have become an interesting area of study to improve plant efficiency. Water injected system is one of the most attractive options in this field of applications. This paper presents a theoretical modelmore » of a biomass gasification based combined cycle that employs an indirectly heated humid air turbine (HAT) in the topping cycle. Maximum overall electrical efficiency is found to be around 41%. Gas turbine specific air consumption by mass is minimum when pressure ratio is 6. The study reveals that, incorporation of the humidification process helps to improve the overall performance of the plant.« less

HYPOTHESIS SETTING AND ORDER STATISTIC FOR ROBUST GENOMIC META-ANALYSIS.

PubMed

Song, Chi; Tseng, George C

2014-01-01

Meta-analysis techniques have been widely developed and applied in genomic applications, especially for combining multiple transcriptomic studies. In this paper, we propose an order statistic of p-values ( r th ordered p-value, rOP) across combined studies as the test statistic. We illustrate different hypothesis settings that detect gene markers differentially expressed (DE) "in all studies", "in the majority of studies", or "in one or more studies", and specify rOP as a suitable method for detecting DE genes "in the majority of studies". We develop methods to estimate the parameter r in rOP for real applications. Statistical properties such as its asymptotic behavior and a one-sided testing correction for detecting markers of concordant expression changes are explored. Power calculation and simulation show better performance of rOP compared to classical Fisher's method, Stouffer's method, minimum p-value method and maximum p-value method under the focused hypothesis setting. Theoretically, rOP is found connected to the naïve vote counting method and can be viewed as a generalized form of vote counting with better statistical properties. The method is applied to three microarray meta-analysis examples including major depressive disorder, brain cancer and diabetes. The results demonstrate rOP as a more generalizable, robust and sensitive statistical framework to detect disease-related markers.

Component-based subspace linear discriminant analysis method for face recognition with one training sample

NASA Astrophysics Data System (ADS)

Huang, Jian; Yuen, Pong C.; Chen, Wen-Sheng; Lai, J. H.

2005-05-01

Many face recognition algorithms/systems have been developed in the last decade and excellent performances have also been reported when there is a sufficient number of representative training samples. In many real-life applications such as passport identification, only one well-controlled frontal sample image is available for training. Under this situation, the performance of existing algorithms will degrade dramatically or may not even be implemented. We propose a component-based linear discriminant analysis (LDA) method to solve the one training sample problem. The basic idea of the proposed method is to construct local facial feature component bunches by moving each local feature region in four directions. In this way, we not only generate more samples with lower dimension than the original image, but also consider the face detection localization error while training. After that, we propose a subspace LDA method, which is tailor-made for a small number of training samples, for the local feature projection to maximize the discrimination power. Theoretical analysis and experiment results show that our proposed subspace LDA is efficient and overcomes the limitations in existing LDA methods. Finally, we combine the contributions of each local component bunch with a weighted combination scheme to draw the recognition decision. A FERET database is used for evaluating the proposed method and results are encouraging.

Multi-indicator Evaluation System for Broadsword, Rod, Sword and Spear Athletes Based on Analytic Hierarchy Process

NASA Astrophysics Data System (ADS)

Luo, Lin

2017-08-01

In the practical selection of Wushu athletes, the objective evaluation of the level of athletes lacks sufficient technical indicators and often relies on the coach’s subjective judgments. It is difficult to accurately and objectively reflect the overall quality of the athletes without a fully quantified indicator system, thus affecting the level improvement of Wushu competition. The analytic hierarchy process (AHP) is a systemic analysis method combining quantitative and qualitative analysis. This paper realizes structured, hierarchized and quantified decision-making process of evaluating broadsword, rod, sword and spear athletes in the AHP. Combing characteristics of the athletes, analysis is carried out from three aspects, i.e., the athlete’s body shape, physical function and sports quality and 18 specific evaluation indicators established, and then combining expert advice and practical experience, pairwise comparison matrix is determined, and then the weight of the indicators and comprehensive evaluation coefficient are obtained to establish the evaluation model for the athletes, thus providing a scientific theoretical basis for the selection of Wushu athletes. The evaluation model proposed in this paper has realized the evaluation system of broadsword, rod, sword and spear athletes, which has effectively improved the scientific level of Wushu athletes selection in practical application.

GLONASS orbit/clock combination in VNIIFTRI

NASA Astrophysics Data System (ADS)

Bezmenov, I.; Pasynok, S.

2015-08-01

An algorithm and a program for GLONASS satellites orbit/clock combination based on daily precise orbits submitted by several Analytic Centers were developed. Some theoretical estimates for combine orbit positions RMS were derived. It was shown that under condition that RMS of satellite orbits provided by the Analytic Centers during a long time interval are commensurable the RMS of combine orbit positions is no greater than RMS of other satellite positions estimated by any of the Analytic Centers.

NeedATool: A Needlet Analysis Tool for Cosmological Data Processing

NASA Astrophysics Data System (ADS)

Pietrobon, Davide; Balbi, Amedeo; Cabella, Paolo; Gorski, Krzysztof M.

2010-11-01

We introduce NeedATool (Needlet Analysis Tool), a software for data analysis based on needlets, a wavelet rendition which is powerful for the analysis of fields defined on a sphere. Needlets have been applied successfully to the treatment of astrophysical and cosmological observations, and in particular to the analysis of cosmic microwave background (CMB) data. Usually, such analyses are performed in real space as well as in its dual domain, the harmonic one. Both spaces have advantages and disadvantages: for example, in pixel space it is easier to deal with partial sky coverage and experimental noise; in the harmonic domain, beam treatment and comparison with theoretical predictions are more effective. During the last decade, however, wavelets have emerged as a useful tool for CMB data analysis, since they allow us to combine most of the advantages of the two spaces, one of the main reasons being their sharp localization. In this paper, we outline the analytical properties of needlets and discuss the main features of the numerical code, which should be a valuable addition to the CMB analyst's toolbox.

Room temperature stable single molecule rectifiers with graphite electrodes

NASA Astrophysics Data System (ADS)

Rungger, Ivan; Kaliginedi, V.; Droghetti, A.; Ozawa, H.; Kuzume, A.; Haga, M.; Broekmann, P.; Rudnev, A. V.

In this combined theoretical and experimental study we present new molecular electronics device characteristics of unprecedented stability at room temperature by using electrodes based on highly oriented pyrolytic graphite with covalently attached molecules. To this aim, we explore the effect of the anchoring group chemistry on the charge transport properties of graphite/molecule contacts by means of the scanning tunneling microscopy break-junction technique and ab initio simulations. The theoretical approach to evaluate the conductance is based on density functional theory calculations combined with the non-equilibrium Greens function technique, as implemented in the Smeagol electron transport code. We also demonstrate a strong bias dependence and rectification of the single molecule conductance induced by the anchoring chemistry in combination with the very low density of states of graphite around the Fermi energy. We show that the direction of tunneling current rectification can be tuned by anchoring group chemistry.

Community-Based Research: From Practice to Theory and Back Again.

ERIC Educational Resources Information Center

Stoecker, Randy

2003-01-01

Explores the theoretical strands being combined in community-based research--charity service learning, social justice service learning, action research, and participatory research. Shows how different models of community-based research, based in different theories of society and different approaches to community work, may combine or conflict. (EV)

Sentence Combining: A Rhetorical Perspective.

ERIC Educational Resources Information Center

Daiker, Donald A., Ed.; And Others

The 23 original essays on sentence combining in this volume range in focus from classroom methodology and effectiveness, through theoretical issues and syntactic constructions, to current issues in the field. The essays and their authors are as follows: (1) "The Role of the Elaborated Dominant Nominal in the Measurement of Conceptual and…

Burden sharing or burden shifting Armaments cooperation within NATO

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

Smith, R.W.

1993-01-01

This study has explored the nature of decision-making under conditions of conflicting political and economic imperatives. The participants want the cooperative program to succeed. They also want to bear the least burden necessary for success by shifting it to others. The concepts of burden sharing and burden shifting have been explored in the context of armaments cooperation through analysis of six armaments cooperation cases. The cases ranged from the NATO Sea Sparrow Missile System to the 155MM Autonomous Precision Guided Missile. Ideal models of burden sharing and burden shifting were developed to aid the analysis. The resultant theoretical framework ofmore » armaments cooperation within the NATO alliance has been used to explain success or lack of success in cooperative programs. Each case study addressed the categories of: Political Environment, Program Inception, Management Structure, and Results. Comparative analysis between programs was facilitated by using similar criteria for success or failure throughout. Each of the hypotheses making up the ideal models for burden sharing and burden shifting were examined considering the individual cases. An assessment of validity was made. Comparative analysis of selected case pairs facilitated isolation of factors that may have contributed to different results. These assessments were combined and formed the basis for the final conclusions on each hypothesis and their respective importance. This study adds to the theoretical understanding of alliance politics by examining in depth these concepts. It also supports future efforts to understand alliance politics by providing a framework for examining and testing deductively derived propositions against experience.« less

X-ray structure determination, Hirshfeld surface analysis, spectroscopic (FT-IR, NMR, UV-Vis, fluorescence), non-linear optical properties, Fukui function and chemical activity of 4‧-(2,4-dimethoxyphenyl)-2,2‧:6‧,2″-terpyridine

NASA Astrophysics Data System (ADS)

Demircioğlu, Zeynep; Yeşil, Ahmet Emin; Altun, Mehmet; Bal-Demirci, Tülay; Özdemir, Namık

2018-06-01

The compound 4‧-(2,4-dimethoxyphenyl)-2,2‧:6‧,2″-terpyridine (Mtpyr) was synthesized and investigated using X-ray single crystal structure determination, combined with Hirshfeld topology analysis of the molecular packing. In addition, Mtpyr was characterized by experimental and theoretical FT-IR, UV-Vis, 1H NMR, 13C NMR and fluorescence emission spectra. The optimized molecular geometry (bond length, bond angle, torsion angle), the complete vibrational frequency and all other theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6-311++G(d,p) basis set. From the recorded UV-Vis spectrum, the electronic properties such as excitation energies, wavelength and oscillator strength are evaluated by TD-DFT in chloroform solution. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the gauge-independent atomic orbital (GIAO) method and compared with experimental results. The calculated HOMO-LUMO band gap energies confirmed that charge transfer and chemical stability within the molecule. The hyperconjugative interaction energy E(2) and electron densities of donor (i) and acceptor (j) bonds were calculated using natural bond orbital (NBO) analysis. Besides Mulliken and natural population charges (NPA), non-linear optic properties (NLO), Fukui Function analysis, molecular electrostatic potential (MEP) were also computed which helps to identifying the electrophilic/nucleophilic nature.

Combined DFT and BS study on the exchange coupling of dinuclear sandwich-type POM: comparison of different functionals and reliability of structure modeling.

PubMed

Yin, Bing; Xue, GangLin; Li, JianLi; Bai, Lu; Huang, YuanHe; Wen, ZhenYi; Jiang, ZhenYi

2012-05-01

The exchange coupling of a group of three dinuclear sandwich-type polyoxomolybdates [MM'(AsMo7O27)2](12-) with MM' = CrCr, FeFe, FeCr are theoretically predicted from combined DFT and broken-symmetry (BS) approach. Eight different XC functionals are utilized to calculate the exchange-coupling constant J from both the full crystalline structures and model structures of smaller size. The comparison between theoretical values and accurate experimental results supports the applicability of DFT-BS method in this new type of sandwich-type dinuclear polyoxomolybdates. However, a careful choice of functionals is necessary to achieve the desired accuracy. The encouraging results obtained from calculations on model structures highlight the great potential of application of structure modeling in theoretical study of POM. Structural modeling may not only reduce the computational cost of large POM species but also be able to take into account the external field effect arising from solvent molecules in solution or counterions in crystal.

Natural Selection in Large Populations

NASA Astrophysics Data System (ADS)

Desai, Michael

2011-03-01

I will discuss theoretical and experimental approaches to the evolutionary dynamics and population genetics of natural selection in large populations. In these populations, many mutations are often present simultaneously, and because recombination is limited, selection cannot act on them all independently. Rather, it can only affect whole combinations of mutations linked together on the same chromosome. Methods common in theoretical population genetics have been of limited utility in analyzing this coupling between the fates of different mutations. In the past few years it has become increasingly clear that this is a crucial gap in our understanding, as sequence data has begun to show that selection appears to act pervasively on many linked sites in a wide range of populations, including viruses, microbes, Drosophila, and humans. I will describe approaches that combine analytical tools drawn from statistical physics and dynamical systems with traditional methods in theoretical population genetics to address this problem, and describe how experiments in budding yeast can help us directly observe these evolutionary dynamics.

Misleading Theoretical Assumptions in Hypertext/Hypermedia Research.

ERIC Educational Resources Information Center

Tergan, Sigmar-Olaf

1997-01-01

Reviews basic theoretical assumptions of research on learning with hypertext/hypermedia. Focuses on whether the results of research on hypertext/hypermedia-based learning support these assumptions. Results of empirical studies and theoretical analysis reveal that many research approaches have been misled by inappropriate theoretical assumptions on…

Theory and social practice of agency in combining breastfeeding and employment: A qualitative study among health workers in New Delhi, India.

PubMed

Omer-Salim, Amal; Suri, Shobha; Dadhich, Jai Prakash; Faridi, Mohammad Moonis Akbar; Olsson, Pia

2014-12-01

Women's agency, or intentional actions, in combining breastfeeding and employment is significant for health and labour productivity. Previous research in India showed that mothers use various collaborative strategies to ensure a "good enough" combination of breastfeeding and employment. Bandura's theoretical agency constructs previously applied in various realms could facilitate the exploration of agency in an Indian context. To explore manifestations of agency in combining breastfeeding and employment amongst Indian health workers using Bandura's theoretical constructs of agency and women's experiences. Qualitative semi-structured interviews were conducted with ten women employees within the governmental health sector in New Delhi, India. Both deductive and inductive qualitative content analyses were used. Bandura's features and modes of agency revealed that intentionality is underpinned by knowledge, forethought means being prepared, self-reactiveness includes collaboration and that self-reflectiveness gives perspective. Women's interviews revealed four approaches to agency entitled: 'All within my stride or the knowledgeable navigator'; 'Much harder than expected, but ok overall'; This is a very lonely job'; and 'Out of my control'. Agency features and their elements are complex, dynamic and involve family members. Bandura's theoretical agency constructs are partially useful in this context, but additional social practice constructs of family structure and relationship quality are needed for better correspondence with women's experiences of agency. The variation in individual approaches to agency has implications for supportive health and workplace services. Copyright © 2014 Australian College of Midwives. Published by Elsevier Ltd. All rights reserved.

An Experimental and Theoretical Study on Cavitating Propellers.

DTIC Science & Technology

1982-10-01

34 And Identfyp eV &to" nMeeJ cascade flow theoretical supercavitating flow performance prediction method partially cavitating flow supercavitating ...the present work was to develop an analytical tool for predicting the off-design performance of supercavitating propellers over a wide range of...operating conditions. Due to the complex nature of the flow phenomena, a lifting line theory sirply combined with the two-dimensional supercavitating

Nanostructure Formation by controlled dewetting on patterned substrates: A combined theoretical, modeling and experimental study

PubMed Central

Lu, Liang-Xing; Wang, Ying-Min; Srinivasan, Bharathi Madurai; Asbahi, Mohamed; Yang, Joel K. W.; Zhang, Yong-Wei

2016-01-01

We perform systematic two-dimensional energetic analysis to study the stability of various nanostructures formed by dewetting solid films deposited on patterned substrates. Our analytical results show that by controlling system parameters such as the substrate surface pattern, film thickness and wetting angle, a variety of equilibrium nanostructures can be obtained. Phase diagrams are presented to show the complex relations between these system parameters and various nanostructure morphologies. We further carry out both phase field simulations and dewetting experiments to validate the analytically derived phase diagrams. Good agreements between the results from our energetic analyses and those from our phase field simulations and experiments verify our analysis. Hence, the phase diagrams presented here provide guidelines for using solid-state dewetting as a tool to achieve various nanostructures. PMID:27580943