WorldWideScience

Sample records for model descriptor consistent

  1. Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets

    Science.gov (United States)

    2013-01-01

    Background While a large body of work exists on comparing and benchmarking descriptors of molecular structures, a similar comparison of protein descriptor sets is lacking. Hence, in the current work a total of 13 amino acid descriptor sets have been benchmarked with respect to their ability of establishing bioactivity models. The descriptor sets included in the study are Z-scales (3 variants), VHSE, T-scales, ST-scales, MS-WHIM, FASGAI, BLOSUM, a novel protein descriptor set (termed ProtFP (4 variants)), and in addition we created and benchmarked three pairs of descriptor combinations. Prediction performance was evaluated in seven structure-activity benchmarks which comprise Angiotensin Converting Enzyme (ACE) dipeptidic inhibitor data, and three proteochemometric data sets, namely (1) GPCR ligands modeled against a GPCR panel, (2) enzyme inhibitors (NNRTIs) with associated bioactivities against a set of HIV enzyme mutants, and (3) enzyme inhibitors (PIs) with associated bioactivities on a large set of HIV enzyme mutants. Results The amino acid descriptor sets compared here show similar performance (set differences ( > 0.3 log units RMSE difference and >0.7 difference in MCC). Combining different descriptor sets generally leads to better modeling performance than utilizing individual sets. The best performers were Z-scales (3) combined with ProtFP (Feature), or Z-Scales (3) combined with an average Z-Scale value for each target, while ProtFP (PCA8), ST-Scales, and ProtFP (Feature) rank last. Conclusions While amino acid descriptor sets capture different aspects of amino acids their ability to be used for bioactivity modeling is still – on average – surprisingly similar. Still, combining sets describing complementary information consistently leads to small but consistent improvement in modeling performance (average MCC 0.01 better, average RMSE 0.01 log units lower). Finally, performance differences exist between the targets compared thereby underlining that

  2. The great descriptor melting pot: mixing descriptors for the common good of QSAR models.

    Science.gov (United States)

    Tseng, Yufeng J; Hopfinger, Anton J; Esposito, Emilio Xavier

    2012-01-01

    The usefulness and utility of QSAR modeling depends heavily on the ability to estimate the values of molecular descriptors relevant to the endpoints of interest followed by an optimized selection of descriptors to form the best QSAR models from a representative set of the endpoints of interest. The performance of a QSAR model is directly related to its molecular descriptors. QSAR modeling, specifically model construction and optimization, has benefited from its ability to borrow from other unrelated fields, yet the molecular descriptors that form QSAR models have remained basically unchanged in both form and preferred usage. There are many types of endpoints that require multiple classes of descriptors (descriptors that encode 1D through multi-dimensional, 4D and above, content) needed to most fully capture the molecular features and interactions that contribute to the endpoint. The advantages of QSAR models constructed from multiple, and different, descriptor classes have been demonstrated in the exploration of markedly different, and principally biological systems and endpoints. Multiple examples of such QSAR applications using different descriptor sets are described and that examined. The take-home-message is that a major part of the future of QSAR analysis, and its application to modeling biological potency, ADME-Tox properties, general use in virtual screening applications, as well as its expanding use into new fields for building QSPR models, lies in developing strategies that combine and use 1D through nD molecular descriptors.

  3. Discretizing LTI Descriptor (Regular Differential Input Systems with Consistent Initial Conditions

    Directory of Open Access Journals (Sweden)

    Athanasios D. Karageorgos

    2010-01-01

    Full Text Available A technique for discretizing efficiently the solution of a Linear descriptor (regular differential input system with consistent initial conditions, and Time-Invariant coefficients (LTI is introduced and fully discussed. Additionally, an upper bound for the error ‖x¯(kT−x¯k‖ that derives from the procedure of discretization is also provided. Practically speaking, we are interested in such kind of systems, since they are inherent in many physical, economical and engineering phenomena.

  4. Consistent model driven architecture

    Science.gov (United States)

    Niepostyn, Stanisław J.

    2015-09-01

    The goal of the MDA is to produce software systems from abstract models in a way where human interaction is restricted to a minimum. These abstract models are based on the UML language. However, the semantics of UML models is defined in a natural language. Subsequently the verification of consistency of these diagrams is needed in order to identify errors in requirements at the early stage of the development process. The verification of consistency is difficult due to a semi-formal nature of UML diagrams. We propose automatic verification of consistency of the series of UML diagrams originating from abstract models implemented with our consistency rules. This Consistent Model Driven Architecture approach enables us to generate automatically complete workflow applications from consistent and complete models developed from abstract models (e.g. Business Context Diagram). Therefore, our method can be used to check practicability (feasibility) of software architecture models.

  5. An efficient descriptor model for designing materials for solar cells

    Science.gov (United States)

    Alharbi, Fahhad H.; Rashkeev, Sergey N.; El-Mellouhi, Fedwa; Lüthi, Hans P.; Tabet, Nouar; Kais, Sabre

    2015-11-01

    An efficient descriptor model for fast screening of potential materials for solar cell applications is presented. It works for both excitonic and non-excitonic solar cells materials, and in addition to the energy gap it includes the absorption spectrum (α(E)) of the material. The charge transport properties of the explored materials are modelled using the characteristic diffusion length (Ld) determined for the respective family of compounds. The presented model surpasses the widely used Scharber model developed for bulk heterojunction solar cells. Using published experimental data, we show that the presented model is more accurate in predicting the achievable efficiencies. To model both excitonic and non-excitonic systems, two different sets of parameters are used to account for the different modes of operation. The analysis of the presented descriptor model clearly shows the benefit of including α(E) and Ld in view of improved screening results.

  6. Shape descriptors for mode-shape recognition and model updating

    International Nuclear Information System (INIS)

    Wang, W; Mottershead, J E; Mares, C

    2009-01-01

    The most widely used method for comparing mode shapes from finite elements and experimental measurements is the Modal Assurance Criterion (MAC), which returns a single numerical value and carries no explicit information on shape features. New techniques, based on image processing (IP) and pattern recognition (PR) are described in this paper. The Zernike moment descriptor (ZMD), Fourier descriptor (FD), and wavelet descriptor (WD), presented in this article, are the most popular shape descriptors having properties that include efficiency of expression, robustness to noise, invariance to geometric transformation and rotation, separation of local and global shape features and computational efficiency. The comparison of mode shapes is readily achieved by assembling the shape features of each mode shape into multi-dimensional shape feature vectors (SFVs) and determining the distances separating them.

  7. Evaluating Learner Autonomy: A Dynamic Model with Descriptors

    Directory of Open Access Journals (Sweden)

    Maria Giovanna Tassinari

    2012-03-01

    Full Text Available Every autonomous learning process should entail an evaluation of the learner’s competencies for autonomy. The dynamic model of learner autonomy described in this paper is a tool designed in order to support the self-assessment and evaluation of learning competencies and to help both learners and advisors to focus on relevant aspects of the learning process. The dynamic model accounts for cognitive, metacognitive, action-oriented and affective components of learner autonomy and provides descriptors of learners’ attitudes, competencies and behaviors. It is dynamic in order to allow learners to focus on their own needs and goals.The model (http://www.sprachenzentrum.fuberlin.de/v/autonomiemodell/index.html has been validated in several workshops with experts at the Université Nancy 2, France and at the Freie Universität Berlin, Germany and tested by students, advisors and teachers. It is currently used at the Centre for Independent Language Learning at the Freie Universität Berlin for language advising. Learners can freely choose the components they would like to assess themselves in. Their assessment is then discussed in an advising session, where the learner and the advisor can compare their perspectives, focus on single aspects of the leaning process and set goals for further learning. The students’ feedback gathered in my PhD investigation shows that they are able to benefit from this evaluation; their awareness, self-reflection and decision-making in the autonomous learning process improved.

  8. New molecular descriptors based on local properties at the molecular surface and a boiling-point model derived from them.

    Science.gov (United States)

    Ehresmann, Bernd; de Groot, Marcel J; Alex, Alexander; Clark, Timothy

    2004-01-01

    New molecular descriptors based on statistical descriptions of the local ionization potential, local electron affinity, and the local polarizability at the surface of the molecule are proposed. The significance of these descriptors has been tested by calculating them for the Maybridge database in addition to our set of 26 descriptors reported previously. The new descriptors show little correlation with those already in use. Furthermore, the principal components of the extended set of descriptors for the Maybridge data show that especially the descriptors based on the local electron affinity extend the variance in our set of descriptors, which we have previously shown to be relevant to physical properties. The first nine principal components are shown to be most significant. As an example of the usefulness of the new descriptors, we have set up a QSPR model for boiling points using both the old and new descriptors.

  9. A 3D model retrieval approach based on Bayesian networks lightfield descriptor

    Science.gov (United States)

    Xiao, Qinhan; Li, Yanjun

    2009-12-01

    A new 3D model retrieval methodology is proposed by exploiting a novel Bayesian networks lightfield descriptor (BNLD). There are two key novelties in our approach: (1) a BN-based method for building lightfield descriptor; and (2) a 3D model retrieval scheme based on the proposed BNLD. To overcome the disadvantages of the existing 3D model retrieval methods, we explore BN for building a new lightfield descriptor. Firstly, 3D model is put into lightfield, about 300 binary-views can be obtained along a sphere, then Fourier descriptors and Zernike moments descriptors can be calculated out from binaryviews. Then shape feature sequence would be learned into a BN model based on BN learning algorithm; Secondly, we propose a new 3D model retrieval method by calculating Kullback-Leibler Divergence (KLD) between BNLDs. Beneficial from the statistical learning, our BNLD is noise robustness as compared to the existing methods. The comparison between our method and the lightfield descriptor-based approach is conducted to demonstrate the effectiveness of our proposed methodology.

  10. Descriptor Data Bank (DDB): A Cloud Platform for Multiperspective Modeling of Protein-Ligand Interactions.

    Science.gov (United States)

    Ashtawy, Hossam M; Mahapatra, Nihar R

    2018-01-22

    Protein-ligand (PL) interactions play a key role in many life processes such as molecular recognition, molecular binding, signal transmission, and cell metabolism. Examples of interaction forces include hydrogen bonding, hydrophobic effects, steric clashes, electrostatic contacts, and van der Waals attractions. Currently, a large number of hypotheses and perspectives to model these interaction forces are scattered throughout the literature and largely forgotten. Instead, had they been assembled and utilized collectively, they would have substantially improved the accuracy of predicting binding affinity of protein-ligand complexes. In this work, we present Descriptor Data Bank (DDB), a data-driven platform on the cloud for facilitating multiperspective modeling of PL interactions. DDB is an open-access hub for depositing, hosting, executing, and sharing descriptor extraction tools and data for a large number of interaction modeling hypotheses. The platform also implements a machine-learning (ML) toolbox for automatic descriptor filtering and analysis and scoring function (SF) fitting and prediction. The descriptor filtering module is used to filter out irrelevant and/or noisy descriptors and to produce a compact subset from all available features. We seed DDB with 16 diverse descriptor extraction tools developed in-house and collected from the literature. The tools altogether generate over 2700 descriptors that characterize (i) proteins, (ii) ligands, and (iii) protein-ligand complexes. The in-house descriptors we extract are protein-specific which are based on pairwise primary and tertiary alignment of protein structures followed by clustering and trilateration. We built and used DDB's ML library to fit SFs to the in-house descriptors and those collected from the literature. We then evaluated them on several data sets that were constructed to reflect real-world drug screening scenarios. We found that multiperspective SFs that were constructed using a large number

  11. Three-Dimensional Model Retrieval Using Dynamic Multi-Descriptor Fusion

    Institute of Scientific and Technical Information of China (English)

    Jau-Ling Shi; Chang-Hsing Lee; Yao-Wen Hou; Po-Ting Yeh

    2017-01-01

    In this paper, we propose a dynamic multi-descriptor fusion (DMDF) approach to improving the retrieval accuracy of 3-dimensional (3D) model retrieval systems. First, an independent retrieval list is generated by using each individual descriptor. Second, we propose an automatic relevant/irrelevant models selection (ARMS) approach to selecting the relevant and irrelevant 3D models automatically without any user interaction. A weighted distance, in which the weight associated with each individual descriptor is learnt by using the selected relevant and irrelevant models, is used to measure the similarity between two 3D models. Furthermore, a descriptor-dependent adaptive query point movement (AQPM) approach is employed to update every feature vector. This set of new feature vectors is used to index 3D models in the next search process. Four 3D model databases are used to compare the retrieval accuracy of our proposed DMDF approach with several descriptors as well as some well-known information fusion methods. Experimental results have shown that our proposed DMDF approach provides a promising retrieval result and always yields the best retrieval accuracy.

  12. 3D Shape Modeling Using High Level Descriptors

    DEFF Research Database (Denmark)

    Andersen, Vedrana

    features like thorns, bark and scales. Presented here is a simple method for easy modeling, transferring and editing that kind of texture. The method is an extension of the height-field texture, but incorporates an additional tilt of the height field. Related to modeling non-heightfield textures, a part...... of my work involved developing feature-aware resizing of models with complex surfaces consisting of underlying shape and a distinctive texture detail. The aim was to deform an object while preserving the shape and size of the features.......The goal of this Ph.D. project is to investigate and improve the methods for describing the surface of 3D objects, with focus on modeling geometric texture on surfaces. Surface modeling being a large field of research, the work done during this project concentrated around a few smaller areas...

  13. SVM Based Descriptor Selection and Classification of Neurodegenerative Disease Drugs for Pharmacological Modeling.

    Science.gov (United States)

    Shahid, Mohammad; Shahzad Cheema, Muhammad; Klenner, Alexander; Younesi, Erfan; Hofmann-Apitius, Martin

    2013-03-01

    Systems pharmacological modeling of drug mode of action for the next generation of multitarget drugs may open new routes for drug design and discovery. Computational methods are widely used in this context amongst which support vector machines (SVM) have proven successful in addressing the challenge of classifying drugs with similar features. We have applied a variety of such SVM-based approaches, namely SVM-based recursive feature elimination (SVM-RFE). We use the approach to predict the pharmacological properties of drugs widely used against complex neurodegenerative disorders (NDD) and to build an in-silico computational model for the binary classification of NDD drugs from other drugs. Application of an SVM-RFE model to a set of drugs successfully classified NDD drugs from non-NDD drugs and resulted in overall accuracy of ∼80 % with 10 fold cross validation using 40 top ranked molecular descriptors selected out of total 314 descriptors. Moreover, SVM-RFE method outperformed linear discriminant analysis (LDA) based feature selection and classification. The model reduced the multidimensional descriptors space of drugs dramatically and predicted NDD drugs with high accuracy, while avoiding over fitting. Based on these results, NDD-specific focused libraries of drug-like compounds can be designed and existing NDD-specific drugs can be characterized by a well-characterized set of molecular descriptors. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Object Tracking Using Adaptive Covariance Descriptor and Clustering-Based Model Updating for Visual Surveillance

    Directory of Open Access Journals (Sweden)

    Lei Qin

    2014-05-01

    Full Text Available We propose a novel approach for tracking an arbitrary object in video sequences for visual surveillance. The first contribution of this work is an automatic feature extraction method that is able to extract compact discriminative features from a feature pool before computing the region covariance descriptor. As the feature extraction method is adaptive to a specific object of interest, we refer to the region covariance descriptor computed using the extracted features as the adaptive covariance descriptor. The second contribution is to propose a weakly supervised method for updating the object appearance model during tracking. The method performs a mean-shift clustering procedure among the tracking result samples accumulated during a period of time and selects a group of reliable samples for updating the object appearance model. As such, the object appearance model is kept up-to-date and is prevented from contamination even in case of tracking mistakes. We conducted comparing experiments on real-world video sequences, which confirmed the effectiveness of the proposed approaches. The tracking system that integrates the adaptive covariance descriptor and the clustering-based model updating method accomplished stable object tracking on challenging video sequences.

  15. Dependence of QSAR models on the selection of trial descriptor sets: a demonstration using nanotoxicity endpoints of decorated nanotubes.

    Science.gov (United States)

    Shao, Chi-Yu; Chen, Sing-Zuo; Su, Bo-Han; Tseng, Yufeng J; Esposito, Emilio Xavier; Hopfinger, Anton J

    2013-01-28

    Little attention has been given to the selection of trial descriptor sets when designing a QSAR analysis even though a great number of descriptor classes, and often a greater number of descriptors within a given class, are now available. This paper reports an effort to explore interrelationships between QSAR models and descriptor sets. Zhou and co-workers (Zhou et al., Nano Lett. 2008, 8 (3), 859-865) designed, synthesized, and tested a combinatorial library of 80 surface modified, that is decorated, multi-walled carbon nanotubes for their composite nanotoxicity using six endpoints all based on a common 0 to 100 activity scale. Each of the six endpoints for the 29 most nanotoxic decorated nanotubes were incorporated as the training set for this study. The study reported here includes trial descriptor sets for all possible combinations of MOE, VolSurf, and 4D-fingerprints (FP) descriptor classes, as well as including and excluding explicit spatial contributions from the nanotube. Optimized QSAR models were constructed from these multiple trial descriptor sets. It was found that (a) both the form and quality of the best QSAR models for each of the endpoints are distinct and (b) some endpoints are quite dependent upon 4D-FP descriptors of the entire nanotube-decorator complex. However, other endpoints yielded equally good models only using decorator descriptors with and without the decorator-only 4D-FP descriptors. Lastly, and most importantly, the quality, significance, and interpretation of a QSAR model were found to be critically dependent on the trial descriptor sets used within a given QSAR endpoint study.

  16. Consistent ranking of volatility models

    DEFF Research Database (Denmark)

    Hansen, Peter Reinhard; Lunde, Asger

    2006-01-01

    We show that the empirical ranking of volatility models can be inconsistent for the true ranking if the evaluation is based on a proxy for the population measure of volatility. For example, the substitution of a squared return for the conditional variance in the evaluation of ARCH-type models can...... variance in out-of-sample evaluations rather than the squared return. We derive the theoretical results in a general framework that is not specific to the comparison of volatility models. Similar problems can arise in comparisons of forecasting models whenever the predicted variable is a latent variable....

  17. Exploring the role of quantum chemical descriptors in modeling acute toxicity of diverse chemicals to Daphnia magna.

    Science.gov (United States)

    Reenu; Vikas

    2015-09-01

    Various quantum-mechanically computed molecular and thermodynamic descriptors along with physico-chemical, electrostatic and topological descriptors are compared while developing quantitative structure-activity relationships (QSARs) for the acute toxicity of 252 diverse organic chemicals towards Daphnia magna. QSAR models based on the quantum-chemical descriptors, computed with routinely employed advanced semi-empirical and ab-initio methods, along with the electron-correlation contribution (CORR) of the descriptors, are analyzed for the external predictivity of the acute toxicity. The models with reliable internal stability and external predictivity are found to be based on the HOMO energy along with the physico-chemical, electrostatic and topological descriptors. Besides this, the total energy and electron-correlation energy are also observed as highly reliable descriptors, suggesting that the intra-molecular interactions between the electrons play an important role in the origin of the acute toxicity, which is in fact an unexplored phenomenon. The models based on quantum-chemical descriptors such as chemical hardness, absolute electronegativity, standard Gibbs free energy and enthalpy are also observed to be reliable. A comparison of the robust models based on the quantum-chemical descriptors computed with various quantum-mechanical methods suggests that the advanced semi-empirical methods such as PM7 can be more reliable than the ab-initio methods which are computationally more expensive. Copyright © 2015 Elsevier Inc. All rights reserved.

  18. Density-Based 3D Shape Descriptors

    Directory of Open Access Journals (Sweden)

    Schmitt Francis

    2007-01-01

    Full Text Available We propose a novel probabilistic framework for the extraction of density-based 3D shape descriptors using kernel density estimation. Our descriptors are derived from the probability density functions (pdf of local surface features characterizing the 3D object geometry. Assuming that the shape of the 3D object is represented as a mesh consisting of triangles with arbitrary size and shape, we provide efficient means to approximate the moments of geometric features on a triangle basis. Our framework produces a number of 3D shape descriptors that prove to be quite discriminative in retrieval applications. We test our descriptors and compare them with several other histogram-based methods on two 3D model databases, Princeton Shape Benchmark and Sculpteur, which are fundamentally different in semantic content and mesh quality. Experimental results show that our methodology not only improves the performance of existing descriptors, but also provides a rigorous framework to advance and to test new ones.

  19. MPEG-7 low level image descriptors for modeling users' web pages visual appeal opinion

    OpenAIRE

    Uribe Mayoral, Silvia; Alvarez Garcia, Federico; Menendez Garcia, Jose Manuel

    2015-01-01

    The study of the users' web pages first impression is an important factor for interface designers, due to its influence over the final opinion about a site. In this regard, the analysis of web aesthetics can be considered as an interesting tool for evaluating this early impression, and the use of low level image descriptors for modeling it in an objective way represents an innovative research field. According to this, in this paper we present a new model for website aesthetics evaluation and ...

  20. Model based on GRID-derived descriptors for estimating CYP3A4 enzyme stability of potential drug candidates

    Science.gov (United States)

    Crivori, Patrizia; Zamora, Ismael; Speed, Bill; Orrenius, Christian; Poggesi, Italo

    2004-03-01

    A number of computational approaches are being proposed for an early optimization of ADME (absorption, distribution, metabolism and excretion) properties to increase the success rate in drug discovery. The present study describes the development of an in silico model able to estimate, from the three-dimensional structure of a molecule, the stability of a compound with respect to the human cytochrome P450 (CYP) 3A4 enzyme activity. Stability data were obtained by measuring the amount of unchanged compound remaining after a standardized incubation with human cDNA-expressed CYP3A4. The computational method transforms the three-dimensional molecular interaction fields (MIFs) generated from the molecular structure into descriptors (VolSurf and Almond procedures). The descriptors were correlated to the experimental metabolic stability classes by a partial least squares discriminant procedure. The model was trained using a set of 1800 compounds from the Pharmacia collection and was validated using two test sets: the first one including 825 compounds from the Pharmacia collection and the second one consisting of 20 known drugs. This model correctly predicted 75% of the first and 85% of the second test set and showed a precision above 86% to correctly select metabolically stable compounds. The model appears a valuable tool in the design of virtual libraries to bias the selection toward more stable compounds. Abbreviations: ADME - absorption, distribution, metabolism and excretion; CYP - cytochrome P450; MIFs - molecular interaction fields; HTS - high throughput screening; DDI - drug-drug interactions; 3D - three-dimensional; PCA - principal components analysis; CPCA - consensus principal components analysis; PLS - partial least squares; PLSD - partial least squares discriminant; GRIND - grid independent descriptors; GRID - software originally created and developed by Professor Peter Goodford.

  1. QSPR models based on molecular mechanics and quantum chemical calculations. 1. Construction of Boltzmann averaged descriptors for alkanes, alcohols, diols, ethers and cyclic compounds

    DEFF Research Database (Denmark)

    Dyekjær, Jane Dannow; Rasmussen, Kjeld; Jonsdottir, Svava Osk

    2002-01-01

    Values for nine descriptors for QSPR (quantitative structure-property relationships) modeling of physical properties of 96 alkanes, alcohols, ethers, diols, triols and cyclic alkanes and alcohols in conjunction with the program Codessa are presented. The descriptors are Boltzmann-averaged by sele......Values for nine descriptors for QSPR (quantitative structure-property relationships) modeling of physical properties of 96 alkanes, alcohols, ethers, diols, triols and cyclic alkanes and alcohols in conjunction with the program Codessa are presented. The descriptors are Boltzmann...

  2. Metal Oxide Nanomaterial QNAR Models: Available Structural Descriptors and Understanding of Toxicity Mechanisms

    Directory of Open Access Journals (Sweden)

    Jiali Ying

    2015-10-01

    Full Text Available Metal oxide nanomaterials are widely used in various areas; however, the divergent published toxicology data makes it difficult to determine whether there is a risk associated with exposure to metal oxide nanomaterials. The application of quantitative structure activity relationship (QSAR modeling in metal oxide nanomaterials toxicity studies can reduce the need for time-consuming and resource-intensive nanotoxicity tests. The nanostructure and inorganic composition of metal oxide nanomaterials makes this approach different from classical QSAR study; this review lists and classifies some structural descriptors, such as size, cation charge, and band gap energy, in recent metal oxide nanomaterials quantitative nanostructure activity relationship (QNAR studies and discusses the mechanism of metal oxide nanomaterials toxicity based on these descriptors and traditional nanotoxicity tests.

  3. Module descriptor

    DEFF Research Database (Denmark)

    Vincenti, Gordon; Klausen, Bodil; Kjær Jensen, Jesper

    2016-01-01

    The Module Descriptor including a Teacher’s Guide explains and describes how to work innovatively and co-creatively with wicked problems and young people. The descriptor shows how interested educators and lecturers in Europe can copy the lessons of the Erasmus+ project HIP when teaching their own...

  4. Modeling and Testing Legacy Data Consistency Requirements

    DEFF Research Database (Denmark)

    Nytun, J. P.; Jensen, Christian Søndergaard

    2003-01-01

    An increasing number of data sources are available on the Internet, many of which offer semantically overlapping data, but based on different schemas, or models. While it is often of interest to integrate such data sources, the lack of consistency among them makes this integration difficult....... This paper addresses the need for new techniques that enable the modeling and consistency checking for legacy data sources. Specifically, the paper contributes to the development of a framework that enables consistency testing of data coming from different types of data sources. The vehicle is UML and its...... accompanying XMI. The paper presents techniques for modeling consistency requirements using OCL and other UML modeling elements: it studies how models that describe the required consistencies among instances of legacy models can be designed in standard UML tools that support XMI. The paper also considers...

  5. Consistency of the MLE under mixture models

    OpenAIRE

    Chen, Jiahua

    2016-01-01

    The large-sample properties of likelihood-based statistical inference under mixture models have received much attention from statisticians. Although the consistency of the nonparametric MLE is regarded as a standard conclusion, many researchers ignore the precise conditions required on the mixture model. An incorrect claim of consistency can lead to false conclusions even if the mixture model under investigation seems well behaved. Under a finite normal mixture model, for instance, the consis...

  6. Molecular descriptor subset selection in theoretical peptide quantitative structure-retention relationship model development using nature-inspired optimization algorithms.

    Science.gov (United States)

    Žuvela, Petar; Liu, J Jay; Macur, Katarzyna; Bączek, Tomasz

    2015-10-06

    In this work, performance of five nature-inspired optimization algorithms, genetic algorithm (GA), particle swarm optimization (PSO), artificial bee colony (ABC), firefly algorithm (FA), and flower pollination algorithm (FPA), was compared in molecular descriptor selection for development of quantitative structure-retention relationship (QSRR) models for 83 peptides that originate from eight model proteins. The matrix with 423 descriptors was used as input, and QSRR models based on selected descriptors were built using partial least squares (PLS), whereas root mean square error of prediction (RMSEP) was used as a fitness function for their selection. Three performance criteria, prediction accuracy, computational cost, and the number of selected descriptors, were used to evaluate the developed QSRR models. The results show that all five variable selection methods outperform interval PLS (iPLS), sparse PLS (sPLS), and the full PLS model, whereas GA is superior because of its lowest computational cost and higher accuracy (RMSEP of 5.534%) with a smaller number of variables (nine descriptors). The GA-QSRR model was validated initially through Y-randomization. In addition, it was successfully validated with an external testing set out of 102 peptides originating from Bacillus subtilis proteomes (RMSEP of 22.030%). Its applicability domain was defined, from which it was evident that the developed GA-QSRR exhibited strong robustness. All the sources of the model's error were identified, thus allowing for further application of the developed methodology in proteomics.

  7. Using probabilistic model as feature descriptor on a smartphone device for autonomous navigation of unmanned ground vehicles

    Science.gov (United States)

    Desai, Alok; Lee, Dah-Jye

    2013-12-01

    There has been significant research on the development of feature descriptors in the past few years. Most of them do not emphasize real-time applications. This paper presents the development of an affine invariant feature descriptor for low resource applications such as UAV and UGV that are equipped with an embedded system with a small microprocessor, a field programmable gate array (FPGA), or a smart phone device. UAV and UGV have proven suitable for many promising applications such as unknown environment exploration, search and rescue operations. These applications required on board image processing for obstacle detection, avoidance and navigation. All these real-time vision applications require a camera to grab images and match features using a feature descriptor. A good feature descriptor will uniquely describe a feature point thus allowing it to be correctly identified and matched with its corresponding feature point in another image. A few feature description algorithms are available for a resource limited system. They either require too much of the device's resource or too much simplification on the algorithm, which results in reduction in performance. This research is aimed at meeting the needs of these systems without sacrificing accuracy. This paper introduces a new feature descriptor called PRObabilistic model (PRO) for UGV navigation applications. It is a compact and efficient binary descriptor that is hardware-friendly and easy for implementation.

  8. A Spherical Model Based Keypoint Descriptor and Matching Algorithm for Omnidirectional Images

    Directory of Open Access Journals (Sweden)

    Guofeng Tong

    2014-04-01

    Full Text Available Omnidirectional images generally have nonlinear distortion in radial direction. Unfortunately, traditional algorithms such as scale-invariant feature transform (SIFT and Descriptor-Nets (D-Nets do not work well in matching omnidirectional images just because they are incapable of dealing with the distortion. In order to solve this problem, a new voting algorithm is proposed based on the spherical model and the D-Nets algorithm. Because the spherical-based keypoint descriptor contains the distortion information of omnidirectional images, the proposed matching algorithm is invariant to distortion. Keypoint matching experiments are performed on three pairs of omnidirectional images, and comparison is made among the proposed algorithm, the SIFT and the D-Nets. The result shows that the proposed algorithm is more robust and more precise than the SIFT, and the D-Nets in matching omnidirectional images. Comparing with the SIFT and the D-Nets, the proposed algorithm has two main advantages: (a there are more real matching keypoints; (b the coverage range of the matching keypoints is wider, including the seriously distorted areas.

  9. QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES.

    Science.gov (United States)

    Toropov, A A; Toropova, A P; Raska, I

    2008-04-01

    Simplified molecular input line entry system (SMILES) has been utilized in constructing quantitative structure-property relationships (QSPR) for octanol/water partition coefficient of vitamins and organic compounds of different classes by optimal descriptors. Statistical characteristics of the best model (vitamins) are the following: n=17, R(2)=0.9841, s=0.634, F=931 (training set); n=7, R(2)=0.9928, s=0.773, F=690 (test set). Using this approach for modeling octanol/water partition coefficient for a set of organic compounds gives a model that is statistically characterized by n=69, R(2)=0.9872, s=0.156, F=5184 (training set) and n=70, R(2)=0.9841, s=0.179, F=4195 (test set).

  10. Consistent spectroscopy for a extended gauge model

    International Nuclear Information System (INIS)

    Oliveira Neto, G. de.

    1990-11-01

    The consistent spectroscopy was obtained with a Lagrangian constructed with vector fields with a U(1) group extended symmetry. As consistent spectroscopy is understood the determination of quantum physical properties described by the model in an manner independent from the possible parametrizations adopted in their description. (L.C.J.A.)

  11. In silico modelling of permeation enhancement potency in Caco-2 monolayers based on molecular descriptors and random forest

    DEFF Research Database (Denmark)

    Welling, Søren Havelund; Clemmensen, Line Katrine Harder; Buckley, Stephen T.

    2015-01-01

    has been developed.The random forest-QSAR model was based upon Caco-2 data for 41 surfactant-like permeation enhancers from Whitehead et al. (2008) and molecular descriptors calculated from their structure.The QSAR model was validated by two test-sets: (i) an eleven compound experimental set with Caco......-2 data and (ii) nine compounds with Caco-2 data from literature. Feature contributions, a recent developed diagnostic tool, was applied to elucidate the contribution of individual molecular descriptors to the predicted potency. Feature contributions provided easy interpretable suggestions...

  12. Consistent Stochastic Modelling of Meteocean Design Parameters

    DEFF Research Database (Denmark)

    Sørensen, John Dalsgaard; Sterndorff, M. J.

    2000-01-01

    Consistent stochastic models of metocean design parameters and their directional dependencies are essential for reliability assessment of offshore structures. In this paper a stochastic model for the annual maximum values of the significant wave height, and the associated wind velocity, current...

  13. hERG classification model based on a combination of support vector machine method and GRIND descriptors

    DEFF Research Database (Denmark)

    Li, Qiyuan; Jorgensen, Flemming Steen; Oprea, Tudor

    2008-01-01

    and diverse library of 495 compounds. The models combine pharmacophore-based GRIND descriptors with a support vector machine (SVM) classifier in order to discriminate between hERG blockers and nonblockers. Our models were applied at different thresholds from 1 to 40 mu m and achieved an overall accuracy up...

  14. QSAR modeling of toxicity of diverse organic chemicals to Daphnia magna using 2D and 3D descriptors

    International Nuclear Information System (INIS)

    Kar, Supratik; Roy, Kunal

    2010-01-01

    One of the major economic alternatives to experimental toxicity testing is the use of quantitative structure-activity relationships (QSARs) which are used in formulating regulatory decisions of environmental protection agencies. In this background, we have modeled a large diverse group of 297 chemicals for their toxicity to Daphnia magna using mechanistically interpretable descriptors. Three-dimensional (3D) (electronic and spatial) and two-dimensional (2D) (topological and information content indices) descriptors along with physicochemical parameter log K o/w (n-octanol/water partition coefficient) and structural descriptors were used as predictor variables. The QSAR models were developed by stepwise multiple linear regression (MLR), partial least squares (PLS), genetic function approximation (GFA), and genetic PLS (G/PLS). All the models were validated internally and externally. Among several models developed using different chemometric tools, the best model based on both internal and external validation characteristics was a PLS equation with 7 descriptors and three latent variables explaining 67.8% leave-one-out predicted variance and 74.1% external predicted variance. The PLS model suggests that higher lipophilicity and electrophilicity, less negative charge surface area and presence of ether linkage, hydrogen bond donor groups and acetylenic carbons are responsible for greater toxicity of chemicals. The developed model may be used for prediction of toxicity, safety and risk assessment of chemicals to achieve better ecotoxicological management and prevent adverse health consequences.

  15. QSAR modeling of toxicity of diverse organic chemicals to Daphnia magna using 2D and 3D descriptors

    Energy Technology Data Exchange (ETDEWEB)

    Kar, Supratik [Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Raja S C Mullick Road, Kolkata 700032 (India); Roy, Kunal, E-mail: kunalroy_in@yahoo.com [Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Raja S C Mullick Road, Kolkata 700032 (India)

    2010-05-15

    One of the major economic alternatives to experimental toxicity testing is the use of quantitative structure-activity relationships (QSARs) which are used in formulating regulatory decisions of environmental protection agencies. In this background, we have modeled a large diverse group of 297 chemicals for their toxicity to Daphnia magna using mechanistically interpretable descriptors. Three-dimensional (3D) (electronic and spatial) and two-dimensional (2D) (topological and information content indices) descriptors along with physicochemical parameter log K{sub o/w} (n-octanol/water partition coefficient) and structural descriptors were used as predictor variables. The QSAR models were developed by stepwise multiple linear regression (MLR), partial least squares (PLS), genetic function approximation (GFA), and genetic PLS (G/PLS). All the models were validated internally and externally. Among several models developed using different chemometric tools, the best model based on both internal and external validation characteristics was a PLS equation with 7 descriptors and three latent variables explaining 67.8% leave-one-out predicted variance and 74.1% external predicted variance. The PLS model suggests that higher lipophilicity and electrophilicity, less negative charge surface area and presence of ether linkage, hydrogen bond donor groups and acetylenic carbons are responsible for greater toxicity of chemicals. The developed model may be used for prediction of toxicity, safety and risk assessment of chemicals to achieve better ecotoxicological management and prevent adverse health consequences.

  16. Consistent Estimation of Partition Markov Models

    Directory of Open Access Journals (Sweden)

    Jesús E. García

    2017-04-01

    Full Text Available The Partition Markov Model characterizes the process by a partition L of the state space, where the elements in each part of L share the same transition probability to an arbitrary element in the alphabet. This model aims to answer the following questions: what is the minimal number of parameters needed to specify a Markov chain and how to estimate these parameters. In order to answer these questions, we build a consistent strategy for model selection which consist of: giving a size n realization of the process, finding a model within the Partition Markov class, with a minimal number of parts to represent the process law. From the strategy, we derive a measure that establishes a metric in the state space. In addition, we show that if the law of the process is Markovian, then, eventually, when n goes to infinity, L will be retrieved. We show an application to model internet navigation patterns.

  17. Financial model calibration using consistency hints.

    Science.gov (United States)

    Abu-Mostafa, Y S

    2001-01-01

    We introduce a technique for forcing the calibration of a financial model to produce valid parameters. The technique is based on learning from hints. It converts simple curve fitting into genuine calibration, where broad conclusions can be inferred from parameter values. The technique augments the error function of curve fitting with consistency hint error functions based on the Kullback-Leibler distance. We introduce an efficient EM-type optimization algorithm tailored to this technique. We also introduce other consistency hints, and balance their weights using canonical errors. We calibrate the correlated multifactor Vasicek model of interest rates, and apply it successfully to Japanese Yen swaps market and US dollar yield market.

  18. Shape model of the maxillary dental arch using Fourier descriptors with an application in the rehabilitation for edentulous patient.

    Science.gov (United States)

    Rijal, Omar M; Abdullah, Norli A; Isa, Zakiah M; Noor, Norliza M; Tawfiq, Omar F

    2013-01-01

    The knowledge of teeth positions on the maxillary arch is useful in the rehabilitation of the edentulous patient. A combination of angular (θ), and linear (l) variables representing position of four teeth were initially proposed as the shape descriptor of the maxillary dental arch. Three categories of shape were established, each having a multivariate normal distribution. It may be argued that 4 selected teeth on the standardized digital images of the dental casts could be considered as insufficient with respect to representing shape. However, increasing the number of points would create problems with dimensions and proof of existence of the multivariate normal distribution is extremely difficult. This study investigates the ability of Fourier descriptors (FD) using all maxillary teeth to find alternative shape models. Eight FD terms were sufficient to represent 21 points on the arch. Using these 8 FD terms as an alternative shape descriptor, three categories of shape were verified, each category having the complex normal distribution.

  19. Self-consistent asset pricing models

    Science.gov (United States)

    Malevergne, Y.; Sornette, D.

    2007-08-01

    We discuss the foundations of factor or regression models in the light of the self-consistency condition that the market portfolio (and more generally the risk factors) is (are) constituted of the assets whose returns it is (they are) supposed to explain. As already reported in several articles, self-consistency implies correlations between the return disturbances. As a consequence, the alphas and betas of the factor model are unobservable. Self-consistency leads to renormalized betas with zero effective alphas, which are observable with standard OLS regressions. When the conditions derived from internal consistency are not met, the model is necessarily incomplete, which means that some sources of risk cannot be replicated (or hedged) by a portfolio of stocks traded on the market, even for infinite economies. Analytical derivations and numerical simulations show that, for arbitrary choices of the proxy which are different from the true market portfolio, a modified linear regression holds with a non-zero value αi at the origin between an asset i's return and the proxy's return. Self-consistency also introduces “orthogonality” and “normality” conditions linking the betas, alphas (as well as the residuals) and the weights of the proxy portfolio. Two diagnostics based on these orthogonality and normality conditions are implemented on a basket of 323 assets which have been components of the S&P500 in the period from January 1990 to February 2005. These two diagnostics show interesting departures from dynamical self-consistency starting about 2 years before the end of the Internet bubble. Assuming that the CAPM holds with the self-consistency condition, the OLS method automatically obeys the resulting orthogonality and normality conditions and therefore provides a simple way to self-consistently assess the parameters of the model by using proxy portfolios made only of the assets which are used in the CAPM regressions. Finally, the factor decomposition with the

  20. Prioritization of in silico models and molecular descriptors for the assessment of ready biodegradability

    Energy Technology Data Exchange (ETDEWEB)

    Fernández, Alberto [Departament d’Enginyeria Quimica, Universitat Rovira i Virgili, Tarragona, Catalonia (Spain); Rallo, Robert [Departament d’Enginyeria Informatica i Matematiques, Universitat Rovira i Virgili, Tarragona, Catalonia (Spain); Giralt, Francesc [Departament d’Enginyeria Quimica, Universitat Rovira i Virgili, Tarragona, Catalonia (Spain)

    2015-10-15

    Ready biodegradability is a key property for evaluating the long-term effects of chemicals on the environment and human health. As such, it is used as a screening test for the assessment of persistent, bioaccumulative and toxic substances. Regulators encourage the use of non-testing methods, such as in silico models, to save money and time. A dataset of 757 chemicals was collected to assess the performance of four freely available in silico models that predict ready biodegradability. They were applied to develop a new consensus method that prioritizes the use of each individual model according to its performance on chemical subsets driven by the presence or absence of different molecular descriptors. This consensus method was capable of almost eliminating unpredictable chemicals, while the performance of combined models was substantially improved with respect to that of the individual models. - Highlights: • Consensus method to predict ready biodegradability by prioritizing multiple QSARs. • Consensus reduced the amount of unpredictable chemicals to less than 2%. • Performance increased with the number of QSAR models considered. • The absence of 2D atom pairs contributed significantly to the consensus model.

  1. Prioritization of in silico models and molecular descriptors for the assessment of ready biodegradability

    International Nuclear Information System (INIS)

    Fernández, Alberto; Rallo, Robert; Giralt, Francesc

    2015-01-01

    Ready biodegradability is a key property for evaluating the long-term effects of chemicals on the environment and human health. As such, it is used as a screening test for the assessment of persistent, bioaccumulative and toxic substances. Regulators encourage the use of non-testing methods, such as in silico models, to save money and time. A dataset of 757 chemicals was collected to assess the performance of four freely available in silico models that predict ready biodegradability. They were applied to develop a new consensus method that prioritizes the use of each individual model according to its performance on chemical subsets driven by the presence or absence of different molecular descriptors. This consensus method was capable of almost eliminating unpredictable chemicals, while the performance of combined models was substantially improved with respect to that of the individual models. - Highlights: • Consensus method to predict ready biodegradability by prioritizing multiple QSARs. • Consensus reduced the amount of unpredictable chemicals to less than 2%. • Performance increased with the number of QSAR models considered. • The absence of 2D atom pairs contributed significantly to the consensus model.

  2. Consistent biokinetic models for the actinide elements

    International Nuclear Information System (INIS)

    Leggett, R.W.

    2001-01-01

    The biokinetic models for Th, Np, Pu, Am and Cm currently recommended by the International Commission on Radiological Protection (ICRP) were developed within a generic framework that depicts gradual burial of skeletal activity in bone volume, depicts recycling of activity released to blood and links excretion to retention and translocation of activity. For other actinide elements such as Ac, Pa, Bk, Cf and Es, the ICRP still uses simplistic retention models that assign all skeletal activity to bone surface and depicts one-directional flow of activity from blood to long-term depositories to excreta. This mixture of updated and older models in ICRP documents has led to inconsistencies in dose estimates and interpretation of bioassay for radionuclides with reasonably similar biokinetics. This paper proposes new biokinetic models for Ac, Pa, Bk, Cf and Es that are consistent with the updated models for Th, Np, Pu, Am and Cm. The proposed models are developed within the ICRP's generic model framework for bone-surface-seeking radionuclides, and an effort has been made to develop parameter values that are consistent with results of comparative biokinetic data on the different actinide elements. (author)

  3. Probabilistic models for 2D active shape recognition using Fourier descriptors and mutual information

    CSIR Research Space (South Africa)

    Govender, N

    2014-08-01

    Full Text Available information to improve the initial shape recognition results. We propose an initial system which performs shape recognition using the euclidean distances of Fourier descriptors. To improve upon these results we build multinomial and Gaussian probabilistic...

  4. Thermodynamically consistent model calibration in chemical kinetics

    Directory of Open Access Journals (Sweden)

    Goutsias John

    2011-05-01

    Full Text Available Abstract Background The dynamics of biochemical reaction systems are constrained by the fundamental laws of thermodynamics, which impose well-defined relationships among the reaction rate constants characterizing these systems. Constructing biochemical reaction systems from experimental observations often leads to parameter values that do not satisfy the necessary thermodynamic constraints. This can result in models that are not physically realizable and may lead to inaccurate, or even erroneous, descriptions of cellular function. Results We introduce a thermodynamically consistent model calibration (TCMC method that can be effectively used to provide thermodynamically feasible values for the parameters of an open biochemical reaction system. The proposed method formulates the model calibration problem as a constrained optimization problem that takes thermodynamic constraints (and, if desired, additional non-thermodynamic constraints into account. By calculating thermodynamically feasible values for the kinetic parameters of a well-known model of the EGF/ERK signaling cascade, we demonstrate the qualitative and quantitative significance of imposing thermodynamic constraints on these parameters and the effectiveness of our method for accomplishing this important task. MATLAB software, using the Systems Biology Toolbox 2.1, can be accessed from http://www.cis.jhu.edu/~goutsias/CSS lab/software.html. An SBML file containing the thermodynamically feasible EGF/ERK signaling cascade model can be found in the BioModels database. Conclusions TCMC is a simple and flexible method for obtaining physically plausible values for the kinetic parameters of open biochemical reaction systems. It can be effectively used to recalculate a thermodynamically consistent set of parameter values for existing thermodynamically infeasible biochemical reaction models of cellular function as well as to estimate thermodynamically feasible values for the parameters of new

  5. Toward a consistent model for glass dissolution

    International Nuclear Information System (INIS)

    Strachan, D.M.; McGrail, B.P.; Bourcier, W.L.

    1994-01-01

    Understanding the process of glass dissolution in aqueous media has advanced significantly over the last 10 years through the efforts of many scientists around the world. Mathematical models describing the glass dissolution process have also advanced from simple empirical functions to structured models based on fundamental principles of physics, chemistry, and thermodynamics. Although borosilicate glass has been selected as the waste form for disposal of high-level wastes in at least 5 countries, there is no international consensus on the fundamental methodology for modeling glass dissolution that could be used in assessing the long term performance of waste glasses in a geologic repository setting. Each repository program is developing their own model and supporting experimental data. In this paper, we critically evaluate a selected set of these structured models and show that a consistent methodology for modeling glass dissolution processes is available. We also propose a strategy for a future coordinated effort to obtain the model input parameters that are needed for long-term performance assessments of glass in a geologic repository. (author) 4 figs., tabs., 75 refs

  6. Externally predictive quantitative modeling of supercooled liquid vapor pressure of polychlorinated-naphthalenes through electron-correlation based quantum-mechanical descriptors.

    Science.gov (United States)

    Vikas; Chayawan

    2014-01-01

    For predicting physico-chemical properties related to environmental fate of molecules, quantitative structure-property relationships (QSPRs) are valuable tools in environmental chemistry. For developing a QSPR, molecular descriptors computed through quantum-mechanical methods are generally employed. The accuracy of a quantum-mechanical method, however, rests on the amount of electron-correlation estimated by the method. In this work, single-descriptor QSPRs for supercooled liquid vapor pressure of chloronaphthalenes and polychlorinated-naphthalenes are developed using molecular descriptors based on the electron-correlation contribution of the quantum-mechanical descriptor. The quantum-mechanical descriptors for which the electron-correlation contribution is analyzed include total-energy, mean polarizability, dipole moment, frontier orbital (HOMO/LUMO) energy, and density-functional theory (DFT) based descriptors, namely, absolute electronegativity, chemical hardness, and electrophilicity index. A total of 40 single-descriptor QSPRs were developed using molecular descriptors computed with advanced semi-empirical (SE) methods, namely, RM1, PM7, and ab intio methods, namely, Hartree-Fock and DFT. The developed QSPRs are validated using state-of-the-art external validation procedures employing an external prediction set. From the comparison of external predictivity of the models, it is observed that the single-descriptor QSPRs developed using total energy and correlation energy are found to be far more robust and predictive than those developed using commonly employed descriptors such as HOMO/LUMO energy and dipole moment. The work proposes that if real external predictivity of a QSPR model is desired to be explored, particularly, in terms of intra-molecular interactions, correlation-energy serves as a more appropriate descriptor than the polarizability. However, for developing QSPRs, computationally inexpensive advanced SE methods such as PM7 can be more reliable than

  7. Self-consistent model of confinement

    International Nuclear Information System (INIS)

    Swift, A.R.

    1988-01-01

    A model of the large-spatial-distance, zero--three-momentum, limit of QCD is developed from the hypothesis that there is an infrared singularity. Single quarks and gluons do not propagate because they have infinite energy after renormalization. The Hamiltonian formulation of the path integral is used to quantize QCD with physical, nonpropagating fields. Perturbation theory in the infrared limit is simplified by the absence of self-energy insertions and by the suppression of large classes of diagrams due to vanishing propagators. Remaining terms in the perturbation series are resummed to produce a set of nonlinear, renormalizable integral equations which fix both the confining interaction and the physical propagators. Solutions demonstrate the self-consistency of the concepts of an infrared singularity and nonpropagating fields. The Wilson loop is calculated to provide a general proof of confinement. Bethe-Salpeter equations for quark-antiquark pairs and for two gluons have finite-energy solutions in the color-singlet channel. The choice of gauge is addressed in detail. Large classes of corrections to the model are discussed and shown to support self-consistency

  8. The FREPA Descriptors

    DEFF Research Database (Denmark)

    Daryai-Hansen, Petra; Jaeger, Catherine

    2015-01-01

    , attitudes and skills, (b) a database of teaching material and (c) a training kit for teachers. The paper presents the FREPA descriptors by comparing them to Byram’s definition of intercultural communicative competence and Deardorff’s intercultural competence model and emphasises that FREPA deepens...

  9. Quantitative structure-activation barrier relationship modeling for Diels-Alder ligations utilizing quantum chemical structural descriptors.

    Science.gov (United States)

    Nandi, Sisir; Monesi, Alessandro; Drgan, Viktor; Merzel, Franci; Novič, Marjana

    2013-10-30

    In the present study, we show the correlation of quantum chemical structural descriptors with the activation barriers of the Diels-Alder ligations. A set of 72 non-catalysed Diels-Alder reactions were subjected to quantitative structure-activation barrier relationship (QSABR) under the framework of theoretical quantum chemical descriptors calculated solely from the structures of diene and dienophile reactants. Experimental activation barrier data were obtained from literature. Descriptors were computed using Hartree-Fock theory using 6-31G(d) basis set as implemented in Gaussian 09 software. Variable selection and model development were carried out by stepwise multiple linear regression methodology. Predictive performance of the quantitative structure-activation barrier relationship (QSABR) model was assessed by training and test set concept and by calculating leave-one-out cross-validated Q2 and predictive R2 values. The QSABR model can explain and predict 86.5% and 80% of the variances, respectively, in the activation energy barrier training data. Alternatively, a neural network model based on back propagation of errors was developed to assess the nonlinearity of the sought correlations between theoretical descriptors and experimental reaction barriers. A reasonable predictability for the activation barrier of the test set reactions was obtained, which enabled an exploration and interpretation of the significant variables responsible for Diels-Alder interaction between dienes and dienophiles. Thus, studies in the direction of QSABR modelling that provide efficient and fast prediction of activation barriers of the Diels-Alder reactions turn out to be a meaningful alternative to transition state theory based computation.

  10. Topological Substituent Descriptors

    Directory of Open Access Journals (Sweden)

    Mircea V. DIUDEA

    2002-12-01

    Full Text Available Motivation. Substituted 1,3,5-triazines are known as useful herbicidal substances. In view of reducing the cost of biological screening, computational methods are carried out for evaluating the biological activity of organic compounds. Often a class of bioactives differs only in the substituent attached to a basic skeleton. In such cases substituent descriptors will give the same prospecting results as in case of using the whole molecule description, but with significantly reduced computational time. Such descriptors are useful in describing steric effects involved in chemical reactions. Method. Molecular topology is the method used for substituent description and multi linear regression analysis as a statistical tool. Results. Novel topological descriptors, XLDS and Ws, based on the layer matrix of distance sums and walks in molecular graphs, respectively, are proposed for describing the topology of substituents linked on a chemical skeleton. They are tested for modeling the esterification reaction in the class of benzoic acids and herbicidal activity of 2-difluoromethylthio-4,6-bis(monoalkylamino-1,3,5-triazines. Conclusions. Ws substituent descriptor, based on walks in graph, satisfactorily describes the steric effect of alkyl substituents behaving in esterification reaction, with good correlations to the Taft and Charton steric parameters, respectively. Modeling the herbicidal activity of the seo of 1,3,5-triazines exceeded the models reported in literature, so far.

  11. The discussion of descriptors for the QSAR model and molecular dynamics simulation of benzimidazole derivatives as corrosion inhibitors

    International Nuclear Information System (INIS)

    Li, Lu; Zhang, Xiuhui; Gong, Shida; Zhao, Hongxia; Bai, Yang; Li, Qianshu; Ji, Lin

    2015-01-01

    Graphical abstract: - Highlights: • Aromaticity is used as a descriptor in QSAR model to describe corrosion inhibition. • Improved calculation of I and A is correlated well with inhibition efficiencies. • Binding energies were calculated using a realistic corrosion environment. • Nonlinear QSAR model was built by support vector machine with radial basis function. • Six designed benzimidazole molecules are predicted with high inhibition efficiencies. - Abstract: The corrosion inhibition performances of 20 protonated benzimidazole derivatives were studied using theoretical methods. Nuclear Independent Chemical Shift (NICS), the measurement of aromaticity, demonstrated good correlation with inhibition efficiencies and was used as a descriptor. Binding energies were calculated on the basis of molecular dynamics simulations using a realistic corrosive environment. Some improved descriptors correlate well with experimental inhibition efficiencies. A reliable nonlinear quantitative structure–activity relationship model was constructed by a support vector machine approach. The correlation coefficient and root-mean-square error were 0.96 and 6.79%, respectively. Additionally, six new benzimidazole molecules were designed, and their inhibition efficiencies were predicted.

  12. A Bayesian network model for predicting aquatic toxicity mode of action using two dimensional theoretical molecular descriptors

    Energy Technology Data Exchange (ETDEWEB)

    Carriger, John F. [U.S. Environmental Protection Agency, Office of Research and Development, Gulf Ecology Division, Gulf Breeze, FL, 32561 (United States); Martin, Todd M. [U.S. Environmental Protection Agency, Office of Research and Development, Sustainable Technology Division, Cincinnati, OH, 45220 (United States); Barron, Mace G., E-mail: barron.mace@epa.gov [U.S. Environmental Protection Agency, Office of Research and Development, Gulf Ecology Division, Gulf Breeze, FL, 32561 (United States)

    2016-11-15

    Highlights: • A Bayesian network was developed to classify chemical mode of action (MoA). • The network was based on the aquatic toxicity MoA for over 1000 chemicals. • A Markov blanket algorithm selected a subset of theoretical molecular descriptors. • Sensitivity analyses found influential descriptors for classifying the MoAs. • Overall precision of the Bayesian MoA classification model was 80%. - Abstract: The mode of toxic action (MoA) has been recognized as a key determinant of chemical toxicity, but development of predictive MoA classification models in aquatic toxicology has been limited. We developed a Bayesian network model to classify aquatic toxicity MoA using a recently published dataset containing over one thousand chemicals with MoA assignments for aquatic animal toxicity. Two dimensional theoretical chemical descriptors were generated for each chemical using the Toxicity Estimation Software Tool. The model was developed through augmented Markov blanket discovery from the dataset of 1098 chemicals with the MoA broad classifications as a target node. From cross validation, the overall precision for the model was 80.2%. The best precision was for the AChEI MoA (93.5%) where 257 chemicals out of 275 were correctly classified. Model precision was poorest for the reactivity MoA (48.5%) where 48 out of 99 reactive chemicals were correctly classified. Narcosis represented the largest class within the MoA dataset and had a precision and reliability of 80.0%, reflecting the global precision across all of the MoAs. False negatives for narcosis most often fell into electron transport inhibition, neurotoxicity or reactivity MoAs. False negatives for all other MoAs were most often narcosis. A probabilistic sensitivity analysis was undertaken for each MoA to examine the sensitivity to individual and multiple descriptor findings. The results show that the Markov blanket of a structurally complex dataset can simplify analysis and interpretation by

  13. Modelling of retention of pesticides in reversed-phase high-performance liquid chromatography: Quantitative structure-retention relationships based on solute quantum-chemical descriptors and experimental (solvatochromic and spin-probe) mobile phase descriptors

    International Nuclear Information System (INIS)

    D'Archivio, Angelo Antonio; Ruggieri, Fabrizio; Mazzeo, Pietro; Tettamanti, Enzo

    2007-01-01

    A quantitative structure-retention relationship (QSRR) analysis based on multilinear regression (MLR) and artificial neural networks (ANNs) is carried out to model the combined effect of solute structure and eluent composition on the retention behaviour of pesticides in isocratic reversed-phase high-performance liquid chromatography (RP-HPLC). The octanol-water partition coefficient and four quantum chemical descriptors (the total dipole moment, the mean polarizability, the anisotropy of the polarizability and a descriptor of hydrogen-bonding based on the atomic charges on acidic and basic chemical functionalities) are considered as solute descriptors. In order to identify suitable mobile phase descriptors, encoding composition-dependent properties of both methanol- and acetonitrile-containing mobile phases, the Kamlet-Taft solvatochromic parameters (polarity-dipolarity, hydrogen-bond acidity and hydrogen-bond basicity, π * , α and β, respectively) and the 14 N hyperfine-splitting constant (a N ) of a spin-probe dissolved in the eluent are examined. A satisfactory description of mobile phase properties influencing the solute retention is provided by a N and β or alternatively π * and β. The two seven-parameter models resulting from combination of a N and β, or π * and β, with the solute descriptors were tested on a set of 26 pesticides representative of 10 different chemical classes in a wide range of mobile phase composition (30-60% (v/v) water-methanol and 30-70% (v/v) water-acetonitrile). Within the explored experimental range, the acidity of the eluent, as quantified by α, is almost constant, and this parameter is in fact irrelevant. The results reveal that a N and π * , that can be considered as interchangeable mobile phase descriptors, are the most influent variables in the respective models. The predictive ability of the proposed models, as tested on an external data set, is quite good (Q 2 close to 0.94) when a MLR approach is used, but the

  14. Modelling of retention of pesticides in reversed-phase high-performance liquid chromatography: Quantitative structure-retention relationships based on solute quantum-chemical descriptors and experimental (solvatochromic and spin-probe) mobile phase descriptors

    Energy Technology Data Exchange (ETDEWEB)

    D' Archivio, Angelo Antonio [Dipartimento di Chimica, Ingegneria Chimica e Materiali, Universita degli Studi di L' Aquila, Via Vetoio, 67010 Coppito, L' Aquila (Italy)]. E-mail: darchivi@univaq.it; Ruggieri, Fabrizio [Dipartimento di Chimica, Ingegneria Chimica e Materiali, Universita degli Studi di L' Aquila, Via Vetoio, 67010 Coppito, L' Aquila (Italy); Mazzeo, Pietro [Dipartimento di Chimica, Ingegneria Chimica e Materiali, Universita degli Studi di L' Aquila, Via Vetoio, 67010 Coppito, L' Aquila (Italy); Tettamanti, Enzo [Dipartimento di Scienze Biomediche Comparate, Universita di Teramo, P.zzale A. Moro 45, 64100 Teramo (Italy)

    2007-06-19

    A quantitative structure-retention relationship (QSRR) analysis based on multilinear regression (MLR) and artificial neural networks (ANNs) is carried out to model the combined effect of solute structure and eluent composition on the retention behaviour of pesticides in isocratic reversed-phase high-performance liquid chromatography (RP-HPLC). The octanol-water partition coefficient and four quantum chemical descriptors (the total dipole moment, the mean polarizability, the anisotropy of the polarizability and a descriptor of hydrogen-bonding based on the atomic charges on acidic and basic chemical functionalities) are considered as solute descriptors. In order to identify suitable mobile phase descriptors, encoding composition-dependent properties of both methanol- and acetonitrile-containing mobile phases, the Kamlet-Taft solvatochromic parameters (polarity-dipolarity, hydrogen-bond acidity and hydrogen-bond basicity, {pi} {sup *}, {alpha} and {beta}, respectively) and the {sup 14}N hyperfine-splitting constant (a {sub N}) of a spin-probe dissolved in the eluent are examined. A satisfactory description of mobile phase properties influencing the solute retention is provided by a {sub N} and {beta} or alternatively {pi} {sup *} and {beta}. The two seven-parameter models resulting from combination of a {sub N} and {beta}, or {pi} {sup *} and {beta}, with the solute descriptors were tested on a set of 26 pesticides representative of 10 different chemical classes in a wide range of mobile phase composition (30-60% (v/v) water-methanol and 30-70% (v/v) water-acetonitrile). Within the explored experimental range, the acidity of the eluent, as quantified by {alpha}, is almost constant, and this parameter is in fact irrelevant. The results reveal that a {sub N} and {pi} {sup *}, that can be considered as interchangeable mobile phase descriptors, are the most influent variables in the respective models. The predictive ability of the proposed models, as tested on an

  15. Developing consistent pronunciation models for phonemic variants

    CSIR Research Space (South Africa)

    Davel, M

    2006-09-01

    Full Text Available Pronunciation lexicons often contain pronunciation variants. This can create two problems: It can be difficult to define these variants in an internally consistent way and it can also be difficult to extract generalised grapheme-to-phoneme rule sets...

  16. Consistent Alignment of World Embedding Models

    Science.gov (United States)

    2017-03-02

    propose a solution that aligns variations of the same model (or different models) in a joint low-dimensional la- tent space leveraging carefully...representations of linguistic enti- ties, most often referred to as embeddings. This includes techniques that rely on matrix factoriza- tion (Levy & Goldberg ...higher, the variation is much higher as well. As we increase the size of the neighborhood, or improve the quality of our sample by only picking the most

  17. Self-consistent modelling of ICRH

    International Nuclear Information System (INIS)

    Hellsten, T.; Hedin, J.; Johnson, T.; Laxaaback, M.; Tennfors, E.

    2001-01-01

    The performance of ICRH is often sensitive to the shape of the high energy part of the distribution functions of the resonating species. This requires self-consistent calculations of the distribution functions and the wave-field. In addition to the wave-particle interactions and Coulomb collisions the effects of the finite orbit width and the RF-induced spatial transport are found to be important. The inward drift dominates in general even for a symmetric toroidal wave spectrum in the centre of the plasma. An inward drift does not necessarily produce a more peaked heating profile. On the contrary, for low concentrations of hydrogen minority in deuterium plasmas it can even give rise to broader profiles. (author)

  18. String consistency for unified model building

    International Nuclear Information System (INIS)

    Chaudhuri, S.; Chung, S.W.; Hockney, G.; Lykken, J.

    1995-01-01

    We explore the use of real fermionization as a test case for understanding how specific features of phenomenological interest in the low-energy effective superpotential are realized in exact solutions to heterotic superstring theory. We present pedagogic examples of models which realize SO(10) as a level two current algebra on the world-sheet, and discuss in general how higher level current algebras can be realized in the tensor product of simple constituent conformal field theories. We describe formal developments necessary to compute couplings in models built using real fermionization. This allows us to isolate cases of spin structures where the standard prescription for real fermionization may break down. (orig.)

  19. Prediction of passive blood-brain partitioning: straightforward and effective classification models based on in silico derived physicochemical descriptors.

    Science.gov (United States)

    Vilar, Santiago; Chakrabarti, Mayukh; Costanzi, Stefano

    2010-06-01

    The distribution of compounds between blood and brain is a very important consideration for new candidate drug molecules. In this paper, we describe the derivation of two linear discriminant analysis (LDA) models for the prediction of passive blood-brain partitioning, expressed in terms of logBB values. The models are based on computationally derived physicochemical descriptors, namely the octanol/water partition coefficient (logP), the topological polar surface area (TPSA) and the total number of acidic and basic atoms, and were obtained using a homogeneous training set of 307 compounds, for all of which the published experimental logBB data had been determined in vivo. In particular, since molecules with logBB>0.3 cross the blood-brain barrier (BBB) readily while molecules with logBB<-1 are poorly distributed to the brain, on the basis of these thresholds we derived two distinct models, both of which show a percentage of good classification of about 80%. Notably, the predictive power of our models was confirmed by the analysis of a large external dataset of compounds with reported activity on the central nervous system (CNS) or lack thereof. The calculation of straightforward physicochemical descriptors is the only requirement for the prediction of the logBB of novel compounds through our models, which can be conveniently applied in conjunction with drug design and virtual screenings. Published by Elsevier Inc.

  20. REPFLO model evaluation, physical and numerical consistency

    International Nuclear Information System (INIS)

    Wilson, R.N.; Holland, D.H.

    1978-11-01

    This report contains a description of some suggested changes and an evaluation of the REPFLO computer code, which models ground-water flow and nuclear-waste migration in and about a nuclear-waste repository. The discussion contained in the main body of the report is supplemented by a flow chart, presented in the Appendix of this report. The suggested changes are of four kinds: (1) technical changes to make the code compatible with a wider variety of digital computer systems; (2) changes to fill gaps in the computer code, due to missing proprietary subroutines; (3) changes to (a) correct programming errors, (b) correct logical flaws, and (c) remove unnecessary complexity; and (4) changes in the computer code logical structure to make REPFLO a more viable model from the physical point of view

  1. Consistency test of the standard model

    International Nuclear Information System (INIS)

    Pawlowski, M.; Raczka, R.

    1997-01-01

    If the 'Higgs mass' is not the physical mass of a real particle but rather an effective ultraviolet cutoff then a process energy dependence of this cutoff must be admitted. Precision data from at least two energy scale experimental points are necessary to test this hypothesis. The first set of precision data is provided by the Z-boson peak experiments. We argue that the second set can be given by 10-20 GeV e + e - colliders. We pay attention to the special role of tau polarization experiments that can be sensitive to the 'Higgs mass' for a sample of ∼ 10 8 produced tau pairs. We argue that such a study may be regarded as a negative selfconsistency test of the Standard Model and of most of its extensions

  2. Ant colony optimization as a descriptor selection in QSPR modeling: Estimation of the λmax of anthraquinones-based dyes

    Directory of Open Access Journals (Sweden)

    Morteza Atabati

    2016-09-01

    Full Text Available Quantitative structure–property relationship (QSPR studies based on ant colony optimization (ACO were carried out for the prediction of λmax of 9,10-anthraquinone derivatives. ACO is a meta-heuristic algorithm, which is derived from the observation of real ants and proposed to feature selection. After optimization of 3D geometry of structures by the semi-empirical quantum-chemical calculation at AM1 level, different descriptors were calculated by the HyperChem and Dragon softwares (1514 descriptors. A major problem of QSPR is the high dimensionality of the descriptor space; therefore, descriptor selection is the most important step. In this paper, an ACO algorithm was used to select the best descriptors. Then selected descriptors were applied for model development using multiple linear regression. The average absolute relative deviation and correlation coefficient for the calibration set were obtained as 3.3% and 0.9591, respectively, while the average absolute relative deviation and correlation coefficient for the prediction set were obtained as 5.0% and 0.9526, respectively. The results showed that the applied procedure is suitable for prediction of λmax of 9,10-anthraquinone derivatives.

  3. Categorical QSAR models for skin sensitization based on local lymph node assay measures and both ground and excited state 4D-fingerprint descriptors

    Science.gov (United States)

    Liu, Jianzhong; Kern, Petra S.; Gerberick, G. Frank; Santos-Filho, Osvaldo A.; Esposito, Emilio X.; Hopfinger, Anton J.; Tseng, Yufeng J.

    2008-06-01

    In previous studies we have developed categorical QSAR models for predicting skin-sensitization potency based on 4D-fingerprint (4D-FP) descriptors and in vivo murine local lymph node assay (LLNA) measures. Only 4D-FP derived from the ground state (GMAX) structures of the molecules were used to build the QSAR models. In this study we have generated 4D-FP descriptors from the first excited state (EMAX) structures of the molecules. The GMAX, EMAX and the combined ground and excited state 4D-FP descriptors (GEMAX) were employed in building categorical QSAR models. Logistic regression (LR) and partial least square coupled logistic regression (PLS-CLR), found to be effective model building for the LLNA skin-sensitization measures in our previous studies, were used again in this study. This also permitted comparison of the prior ground state models to those involving first excited state 4D-FP descriptors. Three types of categorical QSAR models were constructed for each of the GMAX, EMAX and GEMAX datasets: a binary model (2-state), an ordinal model (3-state) and a binary-binary model (two-2-state). No significant differences exist among the LR 2-state model constructed for each of the three datasets. However, the PLS-CLR 3-state and 2-state models based on the EMAX and GEMAX datasets have higher predictivity than those constructed using only the GMAX dataset. These EMAX and GMAX categorical models are also more significant and predictive than corresponding models built in our previous QSAR studies of LLNA skin-sensitization measures.

  4. DDC Descriptor Frequencies.

    Science.gov (United States)

    Klingbiel, Paul H.; Jacobs, Charles R.

    This report summarizes the frequency of use of the 7144 descriptors used for indexing technical reports in the Defense Documentation Center (DDC) collection. The descriptors are arranged alphabetically in the first section and by frequency in the second section. The frequency data cover about 427,000 AD documents spanning the interval from March…

  5. Descriptor revision belief change through direct choice

    CERN Document Server

    Hansson, Sven Ove

    2017-01-01

    This book provides a critical examination of how the choice of what to believe is represented in the standard model of belief change. In particular the use of possible worlds and infinite remainders as objects of choice is critically examined. Descriptors are introduced as a versatile tool for expressing the success conditions of belief change, addressing both local and global descriptor revision. The book presents dynamic descriptors such as Ramsey descriptors that convey how an agent’s beliefs tend to be changed in response to different inputs. It also explores sentential revision and demonstrates how local and global operations of revision by a sentence can be derived as a special case of descriptor revision. Lastly, the book examines revocation, a generalization of contraction in which a specified sentence is removed in a process that may possibly also involve the addition of some new information to the belief set.

  6. High-performance speech recognition using consistency modeling

    Science.gov (United States)

    Digalakis, Vassilios; Murveit, Hy; Monaco, Peter; Neumeyer, Leo; Sankar, Ananth

    1994-12-01

    The goal of SRI's consistency modeling project is to improve the raw acoustic modeling component of SRI's DECIPHER speech recognition system and develop consistency modeling technology. Consistency modeling aims to reduce the number of improper independence assumptions used in traditional speech recognition algorithms so that the resulting speech recognition hypotheses are more self-consistent and, therefore, more accurate. At the initial stages of this effort, SRI focused on developing the appropriate base technologies for consistency modeling. We first developed the Progressive Search technology that allowed us to perform large-vocabulary continuous speech recognition (LVCSR) experiments. Since its conception and development at SRI, this technique has been adopted by most laboratories, including other ARPA contracting sites, doing research on LVSR. Another goal of the consistency modeling project is to attack difficult modeling problems, when there is a mismatch between the training and testing phases. Such mismatches may include outlier speakers, different microphones and additive noise. We were able to either develop new, or transfer and evaluate existing, technologies that adapted our baseline genonic HMM recognizer to such difficult conditions.

  7. The use of quantum chemically derived descriptors for QSAR modelling of reductive dehalogenation of aromatic compounds

    NARCIS (Netherlands)

    Rorije E; Richter J; Peijnenburg WJGM; ECO; IHE Delft

    1994-01-01

    In this study, quantum-chemically derived parameters are developed for a limited number of halogenated aromatic compounds to model the anaerobic reductive dehalogenation reaction rate constants of these compounds. It is shown that due to the heterogeneity of the set of compounds used, no single

  8. Standard Model Vacuum Stability and Weyl Consistency Conditions

    DEFF Research Database (Denmark)

    Antipin, Oleg; Gillioz, Marc; Krog, Jens

    2013-01-01

    At high energy the standard model possesses conformal symmetry at the classical level. This is reflected at the quantum level by relations between the different beta functions of the model. These relations are known as the Weyl consistency conditions. We show that it is possible to satisfy them...... order by order in perturbation theory, provided that a suitable coupling constant counting scheme is used. As a direct phenomenological application, we study the stability of the standard model vacuum at high energies and compare with previous computations violating the Weyl consistency conditions....

  9. Consistency and Reconciliation Model In Regional Development Planning

    Directory of Open Access Journals (Sweden)

    Dina Suryawati

    2016-10-01

    Full Text Available The aim of this study was to identify the problems and determine the conceptual model of regional development planning. Regional development planning is a systemic, complex and unstructured process. Therefore, this study used soft systems methodology to outline unstructured issues with a structured approach. The conceptual models that were successfully constructed in this study are a model of consistency and a model of reconciliation. Regional development planning is a process that is well-integrated with central planning and inter-regional planning documents. Integration and consistency of regional planning documents are very important in order to achieve the development goals that have been set. On the other hand, the process of development planning in the region involves technocratic system, that is, both top-down and bottom-up system of participation. Both must be balanced, do not overlap and do not dominate each other. regional, development, planning, consistency, reconciliation

  10. Constant size descriptors for accurate machine learning models of molecular properties

    Science.gov (United States)

    Collins, Christopher R.; Gordon, Geoffrey J.; von Lilienfeld, O. Anatole; Yaron, David J.

    2018-06-01

    Two different classes of molecular representations for use in machine learning of thermodynamic and electronic properties are studied. The representations are evaluated by monitoring the performance of linear and kernel ridge regression models on well-studied data sets of small organic molecules. One class of representations studied here counts the occurrence of bonding patterns in the molecule. These require only the connectivity of atoms in the molecule as may be obtained from a line diagram or a SMILES string. The second class utilizes the three-dimensional structure of the molecule. These include the Coulomb matrix and Bag of Bonds, which list the inter-atomic distances present in the molecule, and Encoded Bonds, which encode such lists into a feature vector whose length is independent of molecular size. Encoded Bonds' features introduced here have the advantage of leading to models that may be trained on smaller molecules and then used successfully on larger molecules. A wide range of feature sets are constructed by selecting, at each rank, either a graph or geometry-based feature. Here, rank refers to the number of atoms involved in the feature, e.g., atom counts are rank 1, while Encoded Bonds are rank 2. For atomization energies in the QM7 data set, the best graph-based feature set gives a mean absolute error of 3.4 kcal/mol. Inclusion of 3D geometry substantially enhances the performance, with Encoded Bonds giving 2.4 kcal/mol, when used alone, and 1.19 kcal/mol, when combined with graph features.

  11. Modeling a Consistent Behavior of PLC-Sensors

    Directory of Open Access Journals (Sweden)

    E. V. Kuzmin

    2014-01-01

    Full Text Available The article extends the cycle of papers dedicated to programming and verificatoin of PLC-programs by LTL-specification. This approach provides the availability of correctness analysis of PLC-programs by the model checking method.The model checking method needs to construct a finite model of a PLC program. For successful verification of required properties it is important to take into consideration that not all combinations of input signals from the sensors can occur while PLC works with a control object. This fact requires more advertence to the construction of the PLC-program model.In this paper we propose to describe a consistent behavior of sensors by three groups of LTL-formulas. They will affect the program model, approximating it to the actual behavior of the PLC program. The idea of LTL-requirements is shown by an example.A PLC program is a description of reactions on input signals from sensors, switches and buttons. In constructing a PLC-program model, the approach to modeling a consistent behavior of PLC sensors allows to focus on modeling precisely these reactions without an extension of the program model by additional structures for realization of a realistic behavior of sensors. The consistent behavior of sensors is taken into account only at the stage of checking a conformity of the programming model to required properties, i. e. a property satisfaction proof for the constructed model occurs with the condition that the model contains only such executions of the program that comply with the consistent behavior of sensors.

  12. Determination of solute descriptors by chromatographic methods

    International Nuclear Information System (INIS)

    Poole, Colin F.; Atapattu, Sanka N.; Poole, Salwa K.; Bell, Andrea K.

    2009-01-01

    The solvation parameter model is now well established as a useful tool for obtaining quantitative structure-property relationships for chemical, biomedical and environmental processes. The model correlates a free-energy related property of a system to six free-energy derived descriptors describing molecular properties. These molecular descriptors are defined as L (gas-liquid partition coefficient on hexadecane at 298 K), V (McGowan's characteristic volume), E (excess molar refraction), S (dipolarity/polarizability), A (hydrogen-bond acidity), and B (hydrogen-bond basicity). McGowan's characteristic volume is trivially calculated from structure and the excess molar refraction can be calculated for liquids from their refractive index and easily estimated for solids. The remaining four descriptors are derived by experiment using (largely) two-phase partitioning, chromatography, and solubility measurements. In this article, the use of gas chromatography, reversed-phase liquid chromatography, micellar electrokinetic chromatography, and two-phase partitioning for determining solute descriptors is described. A large database of experimental retention factors and partition coefficients is constructed after first applying selection tools to remove unreliable experimental values and an optimized collection of varied compounds with descriptor values suitable for calibrating chromatographic systems is presented. These optimized descriptors are demonstrated to be robust and more suitable than other groups of descriptors characterizing the separation properties of chromatographic systems.

  13. Determination of solute descriptors by chromatographic methods.

    Science.gov (United States)

    Poole, Colin F; Atapattu, Sanka N; Poole, Salwa K; Bell, Andrea K

    2009-10-12

    The solvation parameter model is now well established as a useful tool for obtaining quantitative structure-property relationships for chemical, biomedical and environmental processes. The model correlates a free-energy related property of a system to six free-energy derived descriptors describing molecular properties. These molecular descriptors are defined as L (gas-liquid partition coefficient on hexadecane at 298K), V (McGowan's characteristic volume), E (excess molar refraction), S (dipolarity/polarizability), A (hydrogen-bond acidity), and B (hydrogen-bond basicity). McGowan's characteristic volume is trivially calculated from structure and the excess molar refraction can be calculated for liquids from their refractive index and easily estimated for solids. The remaining four descriptors are derived by experiment using (largely) two-phase partitioning, chromatography, and solubility measurements. In this article, the use of gas chromatography, reversed-phase liquid chromatography, micellar electrokinetic chromatography, and two-phase partitioning for determining solute descriptors is described. A large database of experimental retention factors and partition coefficients is constructed after first applying selection tools to remove unreliable experimental values and an optimized collection of varied compounds with descriptor values suitable for calibrating chromatographic systems is presented. These optimized descriptors are demonstrated to be robust and more suitable than other groups of descriptors characterizing the separation properties of chromatographic systems.

  14. Systems biological approach of molecular descriptors connectivity: optimal descriptors for oral bioavailability prediction.

    Science.gov (United States)

    Ahmed, Shiek S S J; Ramakrishnan, V

    2012-01-01

    Poor oral bioavailability is an important parameter accounting for the failure of the drug candidates. Approximately, 50% of developing drugs fail because of unfavorable oral bioavailability. In silico prediction of oral bioavailability (%F) based on physiochemical properties are highly needed. Although many computational models have been developed to predict oral bioavailability, their accuracy remains low with a significant number of false positives. In this study, we present an oral bioavailability model based on systems biological approach, using a machine learning algorithm coupled with an optimal discriminative set of physiochemical properties. The models were developed based on computationally derived 247 physicochemical descriptors from 2279 molecules, among which 969, 605 and 705 molecules were corresponds to oral bioavailability, intestinal absorption (HIA) and caco-2 permeability data set, respectively. The partial least squares discriminate analysis showed 49 descriptors of HIA and 50 descriptors of caco-2 are the major contributing descriptors in classifying into groups. Of these descriptors, 47 descriptors were commonly associated to HIA and caco-2, which suggests to play a vital role in classifying oral bioavailability. To determine the best machine learning algorithm, 21 classifiers were compared using a bioavailability data set of 969 molecules with 47 descriptors. Each molecule in the data set was represented by a set of 47 physiochemical properties with the functional relevance labeled as (+bioavailability/-bioavailability) to indicate good-bioavailability/poor-bioavailability molecules. The best-performing algorithm was the logistic algorithm. The correlation based feature selection (CFS) algorithm was implemented, which confirms that these 47 descriptors are the fundamental descriptors for oral bioavailability prediction. The logistic algorithm with 47 selected descriptors correctly predicted the oral bioavailability, with a predictive accuracy

  15. Diagnosing a Strong-Fault Model by Conflict and Consistency.

    Science.gov (United States)

    Zhang, Wenfeng; Zhao, Qi; Zhao, Hongbo; Zhou, Gan; Feng, Wenquan

    2018-03-29

    The diagnosis method for a weak-fault model with only normal behaviors of each component has evolved over decades. However, many systems now demand a strong-fault models, the fault modes of which have specific behaviors as well. It is difficult to diagnose a strong-fault model due to its non-monotonicity. Currently, diagnosis methods usually employ conflicts to isolate possible fault and the process can be expedited when some observed output is consistent with the model's prediction where the consistency indicates probably normal components. This paper solves the problem of efficiently diagnosing a strong-fault model by proposing a novel Logic-based Truth Maintenance System (LTMS) with two search approaches based on conflict and consistency. At the beginning, the original a strong-fault model is encoded by Boolean variables and converted into Conjunctive Normal Form (CNF). Then the proposed LTMS is employed to reason over CNF and find multiple minimal conflicts and maximal consistencies when there exists fault. The search approaches offer the best candidate efficiency based on the reasoning result until the diagnosis results are obtained. The completeness, coverage, correctness and complexity of the proposals are analyzed theoretically to show their strength and weakness. Finally, the proposed approaches are demonstrated by applying them to a real-world domain-the heat control unit of a spacecraft-where the proposed methods are significantly better than best first and conflict directly with A* search methods.

  16. Consistent Partial Least Squares Path Modeling via Regularization.

    Science.gov (United States)

    Jung, Sunho; Park, JaeHong

    2018-01-01

    Partial least squares (PLS) path modeling is a component-based structural equation modeling that has been adopted in social and psychological research due to its data-analytic capability and flexibility. A recent methodological advance is consistent PLS (PLSc), designed to produce consistent estimates of path coefficients in structural models involving common factors. In practice, however, PLSc may frequently encounter multicollinearity in part because it takes a strategy of estimating path coefficients based on consistent correlations among independent latent variables. PLSc has yet no remedy for this multicollinearity problem, which can cause loss of statistical power and accuracy in parameter estimation. Thus, a ridge type of regularization is incorporated into PLSc, creating a new technique called regularized PLSc. A comprehensive simulation study is conducted to evaluate the performance of regularized PLSc as compared to its non-regularized counterpart in terms of power and accuracy. The results show that our regularized PLSc is recommended for use when serious multicollinearity is present.

  17. Delay-Dependent Finite-Time H∞ Controller Design for a Kind of Nonlinear Descriptor Systems via a T-S Fuzzy Model

    Directory of Open Access Journals (Sweden)

    Baoyan Zhu

    2015-01-01

    Full Text Available Delay-dependent finite-time H∞ controller design problems are investigated for a kind of nonlinear descriptor system via a T-S fuzzy model in this paper. The solvable conditions of finite-time H∞ controller are given to guarantee that the loop-closed system is impulse-free and finite-time bounded and holds the H∞ performance to a prescribed disturbance attenuation level γ. The method given is the ability to eliminate the impulsive behavior caused by descriptor systems in a finite-time interval, which confirms the existence and uniqueness of solutions in the interval. By constructing a nonsingular matrix, we overcome the difficulty that results in an infeasible linear matrix inequality (LMI. Using the FEASP solver and GEVP solver of the LMI toolbox, we perform simulations to validate the proposed methods for a nonlinear descriptor system via the T-S fuzzy model, which shows the application of the T-S fuzzy method in studying the finite-time control problem of a nonlinear system. Meanwhile the method was also applied to the biological economy system to eliminate impulsive behavior at the bifurcation value, stabilize the loop-closed system in a finite-time interval, and achieve a H∞ performance level.

  18. Consistent partnership formation: application to a sexually transmitted disease model.

    Science.gov (United States)

    Artzrouni, Marc; Deuchert, Eva

    2012-02-01

    We apply a consistent sexual partnership formation model which hinges on the assumption that one gender's choices drives the process (male or female dominant model). The other gender's behavior is imputed. The model is fitted to UK sexual behavior data and applied to a simple incidence model of HSV-2. With a male dominant model (which assumes accurate male reports on numbers of partners) the modeled incidences of HSV-2 are 77% higher for men and 50% higher for women than with a female dominant model (which assumes accurate female reports). Although highly stylized, our simple incidence model sheds light on the inconsistent results one can obtain with misreported data on sexual activity and age preferences. Copyright © 2011 Elsevier Inc. All rights reserved.

  19. Diagnosing a Strong-Fault Model by Conflict and Consistency

    Directory of Open Access Journals (Sweden)

    Wenfeng Zhang

    2018-03-01

    Full Text Available The diagnosis method for a weak-fault model with only normal behaviors of each component has evolved over decades. However, many systems now demand a strong-fault models, the fault modes of which have specific behaviors as well. It is difficult to diagnose a strong-fault model due to its non-monotonicity. Currently, diagnosis methods usually employ conflicts to isolate possible fault and the process can be expedited when some observed output is consistent with the model’s prediction where the consistency indicates probably normal components. This paper solves the problem of efficiently diagnosing a strong-fault model by proposing a novel Logic-based Truth Maintenance System (LTMS with two search approaches based on conflict and consistency. At the beginning, the original a strong-fault model is encoded by Boolean variables and converted into Conjunctive Normal Form (CNF. Then the proposed LTMS is employed to reason over CNF and find multiple minimal conflicts and maximal consistencies when there exists fault. The search approaches offer the best candidate efficiency based on the reasoning result until the diagnosis results are obtained. The completeness, coverage, correctness and complexity of the proposals are analyzed theoretically to show their strength and weakness. Finally, the proposed approaches are demonstrated by applying them to a real-world domain—the heat control unit of a spacecraft—where the proposed methods are significantly better than best first and conflict directly with A* search methods.

  20. Consistent Conformal Extensions of the Standard Model arXiv

    CERN Document Server

    Loebbert, Florian; Plefka, Jan

    The question of whether classically conformal modifications of the standard model are consistent with experimental obervations has recently been subject to renewed interest. The method of Gildener and Weinberg provides a natural framework for the study of the effective potential of the resulting multi-scalar standard model extensions. This approach relies on the assumption of the ordinary loop hierarchy $\\lambda_\\text{s} \\sim g^2_\\text{g}$ of scalar and gauge couplings. On the other hand, Andreassen, Frost and Schwartz recently argued that in the (single-scalar) standard model, gauge invariant results require the consistent scaling $\\lambda_\\text{s} \\sim g^4_\\text{g}$. In the present paper we contrast these two hierarchy assumptions and illustrate the differences in the phenomenological predictions of minimal conformal extensions of the standard model.

  1. Final Report Fermionic Symmetries and Self consistent Shell Model

    International Nuclear Information System (INIS)

    Zamick, Larry

    2008-01-01

    In this final report in the field of theoretical nuclear physics we note important accomplishments.We were confronted with 'anomoulous' magnetic moments by the experimetalists and were able to expain them. We found unexpected partial dynamical symmetries--completely unknown before, and were able to a large extent to expain them. The importance of a self consistent shell model was emphasized.

  2. CONSISTENCY UNDER SAMPLING OF EXPONENTIAL RANDOM GRAPH MODELS.

    Science.gov (United States)

    Shalizi, Cosma Rohilla; Rinaldo, Alessandro

    2013-04-01

    The growing availability of network data and of scientific interest in distributed systems has led to the rapid development of statistical models of network structure. Typically, however, these are models for the entire network, while the data consists only of a sampled sub-network. Parameters for the whole network, which is what is of interest, are estimated by applying the model to the sub-network. This assumes that the model is consistent under sampling , or, in terms of the theory of stochastic processes, that it defines a projective family. Focusing on the popular class of exponential random graph models (ERGMs), we show that this apparently trivial condition is in fact violated by many popular and scientifically appealing models, and that satisfying it drastically limits ERGM's expressive power. These results are actually special cases of more general results about exponential families of dependent random variables, which we also prove. Using such results, we offer easily checked conditions for the consistency of maximum likelihood estimation in ERGMs, and discuss some possible constructive responses.

  3. Consistent three-equation model for thin films

    Science.gov (United States)

    Richard, Gael; Gisclon, Marguerite; Ruyer-Quil, Christian; Vila, Jean-Paul

    2017-11-01

    Numerical simulations of thin films of newtonian fluids down an inclined plane use reduced models for computational cost reasons. These models are usually derived by averaging over the fluid depth the physical equations of fluid mechanics with an asymptotic method in the long-wave limit. Two-equation models are based on the mass conservation equation and either on the momentum balance equation or on the work-energy theorem. We show that there is no two-equation model that is both consistent and theoretically coherent and that a third variable and a three-equation model are required to solve all theoretical contradictions. The linear and nonlinear properties of two and three-equation models are tested on various practical problems. We present a new consistent three-equation model with a simple mathematical structure which allows an easy and reliable numerical resolution. The numerical calculations agree fairly well with experimental measurements or with direct numerical resolutions for neutral stability curves, speed of kinematic waves and of solitary waves and depth profiles of wavy films. The model can also predict the flow reversal at the first capillary trough ahead of the main wave hump.

  4. Self-consistent mean-field models for nuclear structure

    International Nuclear Information System (INIS)

    Bender, Michael; Heenen, Paul-Henri; Reinhard, Paul-Gerhard

    2003-01-01

    The authors review the present status of self-consistent mean-field (SCMF) models for describing nuclear structure and low-energy dynamics. These models are presented as effective energy-density functionals. The three most widely used variants of SCMF's based on a Skyrme energy functional, a Gogny force, and a relativistic mean-field Lagrangian are considered side by side. The crucial role of the treatment of pairing correlations is pointed out in each case. The authors discuss other related nuclear structure models and present several extensions beyond the mean-field model which are currently used. Phenomenological adjustment of the model parameters is discussed in detail. The performance quality of the SCMF model is demonstrated for a broad range of typical applications

  5. Detection and quantification of flow consistency in business process models

    DEFF Research Database (Denmark)

    Burattin, Andrea; Bernstein, Vered; Neurauter, Manuel

    2017-01-01

    , to show how such features can be quantified into computational metrics, which are applicable to business process models. We focus on one particular feature, consistency of flow direction, and show the challenges that arise when transforming it into a precise metric. We propose three different metrics......Business process models abstract complex business processes by representing them as graphical models. Their layout, as determined by the modeler, may have an effect when these models are used. However, this effect is currently not fully understood. In order to systematically study this effect......, a basic set of measurable key visual features is proposed, depicting the layout properties that are meaningful to the human user. The aim of this research is thus twofold: first, to empirically identify key visual features of business process models which are perceived as meaningful to the user and second...

  6. A consistent transported PDF model for treating differential molecular diffusion

    Science.gov (United States)

    Wang, Haifeng; Zhang, Pei

    2016-11-01

    Differential molecular diffusion is a fundamentally significant phenomenon in all multi-component turbulent reacting or non-reacting flows caused by the different rates of molecular diffusion of energy and species concentrations. In the transported probability density function (PDF) method, the differential molecular diffusion can be treated by using a mean drift model developed by McDermott and Pope. This model correctly accounts for the differential molecular diffusion in the scalar mean transport and yields a correct DNS limit of the scalar variance production. The model, however, misses the molecular diffusion term in the scalar variance transport equation, which yields an inconsistent prediction of the scalar variance in the transported PDF method. In this work, a new model is introduced to remedy this problem that can yield a consistent scalar variance prediction. The model formulation along with its numerical implementation is discussed, and the model validation is conducted in a turbulent mixing layer problem.

  7. Consistency checks in beam emission modeling for neutral beam injectors

    International Nuclear Information System (INIS)

    Punyapu, Bharathi; Vattipalle, Prahlad; Sharma, Sanjeev Kumar; Baruah, Ujjwal Kumar; Crowley, Brendan

    2015-01-01

    In positive neutral beam systems, the beam parameters such as ion species fractions, power fractions and beam divergence are routinely measured using Doppler shifted beam emission spectrum. The accuracy with which these parameters are estimated depend on the accuracy of the atomic modeling involved in these estimations. In this work, an effective procedure to check the consistency of the beam emission modeling in neutral beam injectors is proposed. As a first consistency check, at a constant beam voltage and current, the intensity of the beam emission spectrum is measured by varying the pressure in the neutralizer. Then, the scaling of measured intensity of un-shifted (target) and Doppler shifted intensities (projectile) of the beam emission spectrum at these pressure values are studied. If the un-shifted component scales with pressure, then the intensity of this component will be used as a second consistency check on the beam emission modeling. As a further check, the modeled beam fractions and emission cross sections of projectile and target are used to predict the intensity of the un-shifted component and then compared with the value of measured target intensity. An agreement between the predicted and measured target intensities provide the degree of discrepancy in the beam emission modeling. In order to test this methodology, a systematic analysis of Doppler shift spectroscopy data obtained on the JET neutral beam test stand data was carried out

  8. Simplified models for dark matter face their consistent completions

    Energy Technology Data Exchange (ETDEWEB)

    Gonçalves, Dorival; Machado, Pedro A. N.; No, Jose Miguel

    2017-03-01

    Simplified dark matter models have been recently advocated as a powerful tool to exploit the complementarity between dark matter direct detection, indirect detection and LHC experimental probes. Focusing on pseudoscalar mediators between the dark and visible sectors, we show that the simplified dark matter model phenomenology departs significantly from that of consistent ${SU(2)_{\\mathrm{L}} \\times U(1)_{\\mathrm{Y}}}$ gauge invariant completions. We discuss the key physics simplified models fail to capture, and its impact on LHC searches. Notably, we show that resonant mono-Z searches provide competitive sensitivities to standard mono-jet analyses at $13$ TeV LHC.

  9. Molecular structure descriptors in the computer-aided design of biologically active compounds

    International Nuclear Information System (INIS)

    Raevsky, Oleg A

    1999-01-01

    The current state of description of molecular structure in computer-aided molecular design of biologically active compounds by means of descriptors is analysed. The information contents of descriptors increases in the following sequence: element-level descriptors-structural formulae descriptors-electronic structure descriptors-molecular shape descriptors-intermolecular interaction descriptors. Each subsequent class of descriptors normally covers information contained in the previous-level ones. It is emphasised that it is practically impossible to describe all the features of a molecular structure in terms of any single class of descriptors. It is recommended to optimise the number of descriptors used by means of appropriate statistical procedures and characteristics of structure-property models based on these descriptors. The bibliography includes 371 references.

  10. Modeling complex metabolic reactions, ecological systems, and financial and legal networks with MIANN models based on Markov-Wiener node descriptors.

    Science.gov (United States)

    Duardo-Sánchez, Aliuska; Munteanu, Cristian R; Riera-Fernández, Pablo; López-Díaz, Antonio; Pazos, Alejandro; González-Díaz, Humberto

    2014-01-27

    The use of numerical parameters in Complex Network analysis is expanding to new fields of application. At a molecular level, we can use them to describe the molecular structure of chemical entities, protein interactions, or metabolic networks. However, the applications are not restricted to the world of molecules and can be extended to the study of macroscopic nonliving systems, organisms, or even legal or social networks. On the other hand, the development of the field of Artificial Intelligence has led to the formulation of computational algorithms whose design is based on the structure and functioning of networks of biological neurons. These algorithms, called Artificial Neural Networks (ANNs), can be useful for the study of complex networks, since the numerical parameters that encode information of the network (for example centralities/node descriptors) can be used as inputs for the ANNs. The Wiener index (W) is a graph invariant widely used in chemoinformatics to quantify the molecular structure of drugs and to study complex networks. In this work, we explore for the first time the possibility of using Markov chains to calculate analogues of node distance numbers/W to describe complex networks from the point of view of their nodes. These parameters are called Markov-Wiener node descriptors of order k(th) (W(k)). Please, note that these descriptors are not related to Markov-Wiener stochastic processes. Here, we calculated the W(k)(i) values for a very high number of nodes (>100,000) in more than 100 different complex networks using the software MI-NODES. These networks were grouped according to the field of application. Molecular networks include the Metabolic Reaction Networks (MRNs) of 40 different organisms. In addition, we analyzed other biological and legal and social networks. These include the Interaction Web Database Biological Networks (IWDBNs), with 75 food webs or ecological systems and the Spanish Financial Law Network (SFLN). The calculated W

  11. Consistency of the tachyon warm inflationary universe models

    International Nuclear Information System (INIS)

    Zhang, Xiao-Min; Zhu, Jian-Yang

    2014-01-01

    This study concerns the consistency of the tachyon warm inflationary models. A linear stability analysis is performed to find the slow-roll conditions, characterized by the potential slow-roll (PSR) parameters, for the existence of a tachyon warm inflationary attractor in the system. The PSR parameters in the tachyon warm inflationary models are redefined. Two cases, an exponential potential and an inverse power-law potential, are studied, when the dissipative coefficient Γ = Γ 0 and Γ = Γ(φ), respectively. A crucial condition is obtained for a tachyon warm inflationary model characterized by the Hubble slow-roll (HSR) parameter ε H , and the condition is extendable to some other inflationary models as well. A proper number of e-folds is obtained in both cases of the tachyon warm inflation, in contrast to existing works. It is also found that a constant dissipative coefficient (Γ = Γ 0 ) is usually not a suitable assumption for a warm inflationary model

  12. Modeling self-consistent multi-class dynamic traffic flow

    Science.gov (United States)

    Cho, Hsun-Jung; Lo, Shih-Ching

    2002-09-01

    In this study, we present a systematic self-consistent multiclass multilane traffic model derived from the vehicular Boltzmann equation and the traffic dispersion model. The multilane domain is considered as a two-dimensional space and the interaction among vehicles in the domain is described by a dispersion model. The reason we consider a multilane domain as a two-dimensional space is that the driving behavior of road users may not be restricted by lanes, especially motorcyclists. The dispersion model, which is a nonlinear Poisson equation, is derived from the car-following theory and the equilibrium assumption. Under the concept that all kinds of users share the finite section, the density is distributed on a road by the dispersion model. In addition, the dynamic evolution of the traffic flow is determined by the systematic gas-kinetic model derived from the Boltzmann equation. Multiplying Boltzmann equation by the zeroth, first- and second-order moment functions, integrating both side of the equation and using chain rules, we can derive continuity, motion and variance equation, respectively. However, the second-order moment function, which is the square of the individual velocity, is employed by previous researches does not have physical meaning in traffic flow. Although the second-order expansion results in the velocity variance equation, additional terms may be generated. The velocity variance equation we propose is derived from multiplying Boltzmann equation by the individual velocity variance. It modifies the previous model and presents a new gas-kinetic traffic flow model. By coupling the gas-kinetic model and the dispersion model, a self-consistent system is presented.

  13. Detection and quantification of flow consistency in business process models.

    Science.gov (United States)

    Burattin, Andrea; Bernstein, Vered; Neurauter, Manuel; Soffer, Pnina; Weber, Barbara

    2018-01-01

    Business process models abstract complex business processes by representing them as graphical models. Their layout, as determined by the modeler, may have an effect when these models are used. However, this effect is currently not fully understood. In order to systematically study this effect, a basic set of measurable key visual features is proposed, depicting the layout properties that are meaningful to the human user. The aim of this research is thus twofold: first, to empirically identify key visual features of business process models which are perceived as meaningful to the user and second, to show how such features can be quantified into computational metrics, which are applicable to business process models. We focus on one particular feature, consistency of flow direction, and show the challenges that arise when transforming it into a precise metric. We propose three different metrics addressing these challenges, each following a different view of flow consistency. We then report the results of an empirical evaluation, which indicates which metric is more effective in predicting the human perception of this feature. Moreover, two other automatic evaluations describing the performance and the computational capabilities of our metrics are reported as well.

  14. Consistency Across Standards or Standards in a New Business Model

    Science.gov (United States)

    Russo, Dane M.

    2010-01-01

    Presentation topics include: standards in a changing business model, the new National Space Policy is driving change, a new paradigm for human spaceflight, consistency across standards, the purpose of standards, danger of over-prescriptive standards, a balance is needed (between prescriptive and general standards), enabling versus inhibiting, characteristics of success-oriented standards, characteristics of success-oriented standards, and conclusions. Additional slides include NASA Procedural Requirements 8705.2B identifies human rating standards and requirements, draft health and medical standards for human rating, what's been done, government oversight models, examples of consistency from anthropometry, examples of inconsistency from air quality and appendices of government and non-governmental human factors standards.

  15. Self-consistent approach for neutral community models with speciation

    Science.gov (United States)

    Haegeman, Bart; Etienne, Rampal S.

    2010-03-01

    Hubbell’s neutral model provides a rich theoretical framework to study ecological communities. By incorporating both ecological and evolutionary time scales, it allows us to investigate how communities are shaped by speciation processes. The speciation model in the basic neutral model is particularly simple, describing speciation as a point-mutation event in a birth of a single individual. The stationary species abundance distribution of the basic model, which can be solved exactly, fits empirical data of distributions of species’ abundances surprisingly well. More realistic speciation models have been proposed such as the random-fission model in which new species appear by splitting up existing species. However, no analytical solution is available for these models, impeding quantitative comparison with data. Here, we present a self-consistent approximation method for neutral community models with various speciation modes, including random fission. We derive explicit formulas for the stationary species abundance distribution, which agree very well with simulations. We expect that our approximation method will be useful to study other speciation processes in neutral community models as well.

  16. Consistent Partial Least Squares Path Modeling via Regularization

    Directory of Open Access Journals (Sweden)

    Sunho Jung

    2018-02-01

    Full Text Available Partial least squares (PLS path modeling is a component-based structural equation modeling that has been adopted in social and psychological research due to its data-analytic capability and flexibility. A recent methodological advance is consistent PLS (PLSc, designed to produce consistent estimates of path coefficients in structural models involving common factors. In practice, however, PLSc may frequently encounter multicollinearity in part because it takes a strategy of estimating path coefficients based on consistent correlations among independent latent variables. PLSc has yet no remedy for this multicollinearity problem, which can cause loss of statistical power and accuracy in parameter estimation. Thus, a ridge type of regularization is incorporated into PLSc, creating a new technique called regularized PLSc. A comprehensive simulation study is conducted to evaluate the performance of regularized PLSc as compared to its non-regularized counterpart in terms of power and accuracy. The results show that our regularized PLSc is recommended for use when serious multicollinearity is present.

  17. A Consistent Pricing Model for Index Options and Volatility Derivatives

    DEFF Research Database (Denmark)

    Kokholm, Thomas

    to be priced consistently, while allowing for jumps in volatility and returns. An affine specification using Lévy processes as building blocks leads to analytically tractable pricing formulas for volatility derivatives, such as VIX options, as well as efficient numerical methods for pricing of European options...... on the underlying asset. The model has the convenient feature of decoupling the vanilla skews from spot/volatility correlations and allowing for different conditional correlations in large and small spot/volatility moves. We show that our model can simultaneously fit prices of European options on S&P 500 across...

  18. A Consistent Pricing Model for Index Options and Volatility Derivatives

    DEFF Research Database (Denmark)

    Cont, Rama; Kokholm, Thomas

    2013-01-01

    to be priced consistently, while allowing for jumps in volatility and returns. An affine specification using Lévy processes as building blocks leads to analytically tractable pricing formulas for volatility derivatives, such as VIX options, as well as efficient numerical methods for pricing of European options...... on the underlying asset. The model has the convenient feature of decoupling the vanilla skews from spot/volatility correlations and allowing for different conditional correlations in large and small spot/volatility moves. We show that our model can simultaneously fit prices of European options on S&P 500 across...

  19. A Consistent Pricing Model for Index Options and Volatility Derivatives

    DEFF Research Database (Denmark)

    Cont, Rama; Kokholm, Thomas

    observed properties of variance swap dynamics and allows for jumps in volatility and returns. An affine specification using L´evy processes as building blocks leads to analytically tractable pricing formulas for options on variance swaps as well as efficient numerical methods for pricing of European......We propose and study a flexible modeling framework for the joint dynamics of an index and a set of forward variance swap rates written on this index, allowing options on forward variance swaps and options on the underlying index to be priced consistently. Our model reproduces various empirically...... options on the underlying asset. The model has the convenient feature of decoupling the vanilla skews from spot/volatility correlations and allowing for different conditional correlations in large and small spot/volatility moves. We show that our model can simultaneously fit prices of European options...

  20. Development of a Consistent and Reproducible Porcine Scald Burn Model

    Science.gov (United States)

    Kempf, Margit; Kimble, Roy; Cuttle, Leila

    2016-01-01

    There are very few porcine burn models that replicate scald injuries similar to those encountered by children. We have developed a robust porcine burn model capable of creating reproducible scald burns for a wide range of burn conditions. The study was conducted with juvenile Large White pigs, creating replicates of burn combinations; 50°C for 1, 2, 5 and 10 minutes and 60°C, 70°C, 80°C and 90°C for 5 seconds. Visual wound examination, biopsies and Laser Doppler Imaging were performed at 1, 24 hours and at 3 and 7 days post-burn. A consistent water temperature was maintained within the scald device for long durations (49.8 ± 0.1°C when set at 50°C). The macroscopic and histologic appearance was consistent between replicates of burn conditions. For 50°C water, 10 minute duration burns showed significantly deeper tissue injury than all shorter durations at 24 hours post-burn (p ≤ 0.0001), with damage seen to increase until day 3 post-burn. For 5 second duration burns, by day 7 post-burn the 80°C and 90°C scalds had damage detected significantly deeper in the tissue than the 70°C scalds (p ≤ 0.001). A reliable and safe model of porcine scald burn injury has been successfully developed. The novel apparatus with continually refreshed water improves consistency of scald creation for long exposure times. This model allows the pathophysiology of scald burn wound creation and progression to be examined. PMID:27612153

  1. Thermodynamically consistent model of brittle oil shales under overpressure

    Science.gov (United States)

    Izvekov, Oleg

    2016-04-01

    The concept of dual porosity is a common way for simulation of oil shale production. In the frame of this concept the porous fractured media is considered as superposition of two permeable continua with mass exchange. As a rule the concept doesn't take into account such as the well-known phenomenon as slip along natural fractures, overpressure in low permeability matrix and so on. Overpressure can lead to development of secondary fractures in low permeability matrix in the process of drilling and pressure reduction during production. In this work a new thermodynamically consistent model which generalizes the model of dual porosity is proposed. Particularities of the model are as follows. The set of natural fractures is considered as permeable continuum. Damage mechanics is applied to simulation of secondary fractures development in low permeability matrix. Slip along natural fractures is simulated in the frame of plasticity theory with Drucker-Prager criterion.

  2. Large scale Bayesian nuclear data evaluation with consistent model defects

    International Nuclear Information System (INIS)

    Schnabel, G

    2015-01-01

    Monte Carlo sampling schemes of available evaluation methods. The second improvement concerns Bayesian evaluation methods based on a certain simplification of the nuclear model. These methods were restricted to the consistent evaluation of tens of thousands of observables. In this thesis, a new evaluation scheme has been developed, which is mathematically equivalent to existing methods, but allows the consistent evaluation of dozens of millions of observables. The new scheme is suited for the implementation as a database application. The realization of such an application with public access can help to accelerate the production of reliable nuclear data sets. Furthermore, in combination with the novel treatment of model deficiencies, problems of the model and the experimental data can be tracked down without user interaction. This feature can foster the development of nuclear models with high predictive power. (author) [de

  3. Analytic Intermodel Consistent Modeling of Volumetric Human Lung Dynamics.

    Science.gov (United States)

    Ilegbusi, Olusegun; Seyfi, Behnaz; Neylon, John; Santhanam, Anand P

    2015-10-01

    Human lung undergoes breathing-induced deformation in the form of inhalation and exhalation. Modeling the dynamics is numerically complicated by the lack of information on lung elastic behavior and fluid-structure interactions between air and the tissue. A mathematical method is developed to integrate deformation results from a deformable image registration (DIR) and physics-based modeling approaches in order to represent consistent volumetric lung dynamics. The computational fluid dynamics (CFD) simulation assumes the lung is a poro-elastic medium with spatially distributed elastic property. Simulation is performed on a 3D lung geometry reconstructed from four-dimensional computed tomography (4DCT) dataset of a human subject. The heterogeneous Young's modulus (YM) is estimated from a linear elastic deformation model with the same lung geometry and 4D lung DIR. The deformation obtained from the CFD is then coupled with the displacement obtained from the 4D lung DIR by means of the Tikhonov regularization (TR) algorithm. The numerical results include 4DCT registration, CFD, and optimal displacement data which collectively provide consistent estimate of the volumetric lung dynamics. The fusion method is validated by comparing the optimal displacement with the results obtained from the 4DCT registration.

  4. A model for cytoplasmic rheology consistent with magnetic twisting cytometry.

    Science.gov (United States)

    Butler, J P; Kelly, S M

    1998-01-01

    Magnetic twisting cytometry is gaining wide applicability as a tool for the investigation of the rheological properties of cells and the mechanical properties of receptor-cytoskeletal interactions. Current technology involves the application and release of magnetically induced torques on small magnetic particles bound to or inside cells, with measurements of the resulting angular rotation of the particles. The properties of purely elastic or purely viscous materials can be determined by the angular strain and strain rate, respectively. However, the cytoskeleton and its linkage to cell surface receptors display elastic, viscous, and even plastic deformation, and the simultaneous characterization of these properties using only elastic or viscous models is internally inconsistent. Data interpretation is complicated by the fact that in current technology, the applied torques are not constant in time, but decrease as the particles rotate. This paper describes an internally consistent model consisting of a parallel viscoelastic element in series with a parallel viscoelastic element, and one approach to quantitative parameter evaluation. The unified model reproduces all essential features seen in data obtained from a wide variety of cell populations, and contains the pure elastic, viscoelastic, and viscous cases as subsets.

  5. Learning discriminant face descriptor.

    Science.gov (United States)

    Lei, Zhen; Pietikäinen, Matti; Li, Stan Z

    2014-02-01

    Local feature descriptor is an important module for face recognition and those like Gabor and local binary patterns (LBP) have proven effective face descriptors. Traditionally, the form of such local descriptors is predefined in a handcrafted way. In this paper, we propose a method to learn a discriminant face descriptor (DFD) in a data-driven way. The idea is to learn the most discriminant local features that minimize the difference of the features between images of the same person and maximize that between images from different people. In particular, we propose to enhance the discriminative ability of face representation in three aspects. First, the discriminant image filters are learned. Second, the optimal neighborhood sampling strategy is soft determined. Third, the dominant patterns are statistically constructed. Discriminative learning is incorporated to extract effective and robust features. We further apply the proposed method to the heterogeneous (cross-modality) face recognition problem and learn DFD in a coupled way (coupled DFD or C-DFD) to reduce the gap between features of heterogeneous face images to improve the performance of this challenging problem. Extensive experiments on FERET, CAS-PEAL-R1, LFW, and HFB face databases validate the effectiveness of the proposed DFD learning on both homogeneous and heterogeneous face recognition problems. The DFD improves POEM and LQP by about 4.5 percent on LFW database and the C-DFD enhances the heterogeneous face recognition performance of LBP by over 25 percent.

  6. The model of the long-range effect in solids: Evolution of structure, clusters of internal boundaries, and their statistical descriptors

    Science.gov (United States)

    Herega, Alexander; Sukhanov, Volodymyr; Vyrovoy, Valery

    2017-12-01

    It is known that the multifocal mechanism of genesis of structure of heterogeneous materials provokes intensive formation of internal boundaries. In the present papers, the dependence of the structure and properties of material on the characteristic size and shape, the number and size distribution, and the character of interaction of individual internal boundaries and their clusters is studied. The limitation on the applicability of the material damage coefficient is established; the effective information descriptor of internal boundaries is proposed. An idea of the effect of long-range interaction in irradiated solids on the realization of the second-order phase transition is introduced; a phenomenological percolation model of the effect is proposed.

  7. A self-consistent model of an isothermal tokamak

    Science.gov (United States)

    McNamara, Steven; Lilley, Matthew

    2014-10-01

    Continued progress in liquid lithium coating technologies have made the development of a beam driven tokamak with minimal edge recycling a feasibly possibility. Such devices are characterised by improved confinement due to their inherent stability and the suppression of thermal conduction. Particle and energy confinement become intrinsically linked and the plasma thermal energy content is governed by the injected beam. A self-consistent model of a purely beam fuelled isothermal tokamak is presented, including calculations of the density profile, bulk species temperature ratios and the fusion output. Stability considerations constrain the operating parameters and regions of stable operation are identified and their suitability to potential reactor applications discussed.

  8. Mean-field theory and self-consistent dynamo modeling

    International Nuclear Information System (INIS)

    Yoshizawa, Akira; Yokoi, Nobumitsu

    2001-12-01

    Mean-field theory of dynamo is discussed with emphasis on the statistical formulation of turbulence effects on the magnetohydrodynamic equations and the construction of a self-consistent dynamo model. The dynamo mechanism is sought in the combination of the turbulent residual-helicity and cross-helicity effects. On the basis of this mechanism, discussions are made on the generation of planetary magnetic fields such as geomagnetic field and sunspots and on the occurrence of flow by magnetic fields in planetary and fusion phenomena. (author)

  9. A self-consistent spin-diffusion model for micromagnetics

    KAUST Repository

    Abert, Claas; Ruggeri, Michele; Bruckner, Florian; Vogler, Christoph; Manchon, Aurelien; Praetorius, Dirk; Suess, Dieter

    2016-01-01

    We propose a three-dimensional micromagnetic model that dynamically solves the Landau-Lifshitz-Gilbert equation coupled to the full spin-diffusion equation. In contrast to previous methods, we solve for the magnetization dynamics and the electric potential in a self-consistent fashion. This treatment allows for an accurate description of magnetization dependent resistance changes. Moreover, the presented algorithm describes both spin accumulation due to smooth magnetization transitions and due to material interfaces as in multilayer structures. The model and its finite-element implementation are validated by current driven motion of a magnetic vortex structure. In a second experiment, the resistivity of a magnetic multilayer structure in dependence of the tilting angle of the magnetization in the different layers is investigated. Both examples show good agreement with reference simulations and experiments respectively.

  10. Self-consistent modeling of amorphous silicon devices

    International Nuclear Information System (INIS)

    Hack, M.

    1987-01-01

    The authors developed a computer model to describe the steady-state behaviour of a range of amorphous silicon devices. It is based on the complete set of transport equations and takes into account the important role played by the continuous distribution of localized states in the mobility gap of amorphous silicon. Using one set of parameters they have been able to self-consistently simulate the current-voltage characteristics of p-i-n (or n-i-p) solar cells under illumination, the dark behaviour of field-effect transistors, p-i-n diodes and n-i-n diodes in both the ohmic and space charge limited regimes. This model also describes the steady-state photoconductivity of amorphous silicon, in particular, its dependence on temperature, doping and illumination intensity

  11. A self-consistent spin-diffusion model for micromagnetics

    KAUST Repository

    Abert, Claas

    2016-12-17

    We propose a three-dimensional micromagnetic model that dynamically solves the Landau-Lifshitz-Gilbert equation coupled to the full spin-diffusion equation. In contrast to previous methods, we solve for the magnetization dynamics and the electric potential in a self-consistent fashion. This treatment allows for an accurate description of magnetization dependent resistance changes. Moreover, the presented algorithm describes both spin accumulation due to smooth magnetization transitions and due to material interfaces as in multilayer structures. The model and its finite-element implementation are validated by current driven motion of a magnetic vortex structure. In a second experiment, the resistivity of a magnetic multilayer structure in dependence of the tilting angle of the magnetization in the different layers is investigated. Both examples show good agreement with reference simulations and experiments respectively.

  12. Self-consistent modeling of electron cyclotron resonance ion sources

    International Nuclear Information System (INIS)

    Girard, A.; Hitz, D.; Melin, G.; Serebrennikov, K.; Lecot, C.

    2004-01-01

    In order to predict the performances of electron cyclotron resonance ion source (ECRIS), it is necessary to perfectly model the different parts of these sources: (i) magnetic configuration; (ii) plasma characteristics; (iii) extraction system. The magnetic configuration is easily calculated via commercial codes; different codes also simulate the ion extraction, either in two dimension, or even in three dimension (to take into account the shape of the plasma at the extraction influenced by the hexapole). However the characteristics of the plasma are not always mastered. This article describes the self-consistent modeling of ECRIS: we have developed a code which takes into account the most important construction parameters: the size of the plasma (length, diameter), the mirror ratio and axial magnetic profile, whether a biased probe is installed or not. These input parameters are used to feed a self-consistent code, which calculates the characteristics of the plasma: electron density and energy, charge state distribution, plasma potential. The code is briefly described, and some of its most interesting results are presented. Comparisons are made between the calculations and the results obtained experimentally

  13. Self-consistent modeling of electron cyclotron resonance ion sources

    Science.gov (United States)

    Girard, A.; Hitz, D.; Melin, G.; Serebrennikov, K.; Lécot, C.

    2004-05-01

    In order to predict the performances of electron cyclotron resonance ion source (ECRIS), it is necessary to perfectly model the different parts of these sources: (i) magnetic configuration; (ii) plasma characteristics; (iii) extraction system. The magnetic configuration is easily calculated via commercial codes; different codes also simulate the ion extraction, either in two dimension, or even in three dimension (to take into account the shape of the plasma at the extraction influenced by the hexapole). However the characteristics of the plasma are not always mastered. This article describes the self-consistent modeling of ECRIS: we have developed a code which takes into account the most important construction parameters: the size of the plasma (length, diameter), the mirror ratio and axial magnetic profile, whether a biased probe is installed or not. These input parameters are used to feed a self-consistent code, which calculates the characteristics of the plasma: electron density and energy, charge state distribution, plasma potential. The code is briefly described, and some of its most interesting results are presented. Comparisons are made between the calculations and the results obtained experimentally.

  14. Object classification and detection with context kernel descriptors

    DEFF Research Database (Denmark)

    Pan, Hong; Olsen, Søren Ingvor; Zhu, Yaping

    2014-01-01

    Context information is important in object representation. By embedding context cue of image attributes into kernel descriptors, we propose a set of novel kernel descriptors called Context Kernel Descriptors (CKD) for object classification and detection. The motivation of CKD is to use spatial...... consistency of image attributes or features defined within a neighboring region to improve the robustness of descriptor matching in kernel space. For feature selection, Kernel Entropy Component Analysis (KECA) is exploited to learn a subset of discriminative CKD. Different from Kernel Principal Component...

  15. A self-consistent upward leader propagation model

    International Nuclear Information System (INIS)

    Becerra, Marley; Cooray, Vernon

    2006-01-01

    The knowledge of the initiation and propagation of an upward moving connecting leader in the presence of a downward moving lightning stepped leader is a must in the determination of the lateral attraction distance of a lightning flash by any grounded structure. Even though different models that simulate this phenomenon are available in the literature, they do not take into account the latest developments in the physics of leader discharges. The leader model proposed here simulates the advancement of positive upward leaders by appealing to the presently understood physics of that process. The model properly simulates the upward continuous progression of the positive connecting leaders from its inception to the final connection with the downward stepped leader (final jump). Thus, the main physical properties of upward leaders, namely the charge per unit length, the injected current, the channel gradient and the leader velocity are self-consistently obtained. The obtained results are compared with an altitude triggered lightning experiment and there is good agreement between the model predictions and the measured leader current and the experimentally inferred spatial and temporal location of the final jump. It is also found that the usual assumption of constant charge per unit length, based on laboratory experiments, is not valid for lightning upward connecting leaders

  16. Classical and Quantum Consistency of the DGP Model

    CERN Document Server

    Nicolis, A; Nicolis, Alberto; Rattazzi, Riccardo

    2004-01-01

    We study the Dvali-Gabadadze-Porrati model by the method of the boundary effective action. The truncation of this action to the bending mode \\pi consistently describes physics in a wide range of regimes both at the classical and at the quantum level. The Vainshtein effect, which restores agreement with precise tests of general relativity, follows straightforwardly. We give a simple and general proof of stability, i.e. absence of ghosts in the fluctuations, valid for most of the relevant cases, like for instance the spherical source in asymptotically flat space. However we confirm that around certain interesting self-accelerating cosmological solutions there is a ghost. We consider the issue of quantum corrections. Around flat space \\pi becomes strongly coupled below a macroscopic length of 1000 km, thus impairing the predictivity of the model. Indeed the tower of higher dimensional operators which is expected by a generic UV completion of the model limits predictivity at even larger length scales. We outline ...

  17. Self-Consistent Dynamical Model of the Broad Line Region

    Energy Technology Data Exchange (ETDEWEB)

    Czerny, Bozena [Center for Theoretical Physics, Polish Academy of Sciences, Warsaw (Poland); Li, Yan-Rong [Key Laboratory for Particle Astrophysics, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing (China); Sredzinska, Justyna; Hryniewicz, Krzysztof [Copernicus Astronomical Center, Polish Academy of Sciences, Warsaw (Poland); Panda, Swayam [Center for Theoretical Physics, Polish Academy of Sciences, Warsaw (Poland); Copernicus Astronomical Center, Polish Academy of Sciences, Warsaw (Poland); Wildy, Conor [Center for Theoretical Physics, Polish Academy of Sciences, Warsaw (Poland); Karas, Vladimir, E-mail: bcz@cft.edu.pl [Astronomical Institute, Czech Academy of Sciences, Prague (Czech Republic)

    2017-06-22

    We develop a self-consistent description of the Broad Line Region based on the concept of a failed wind powered by radiation pressure acting on a dusty accretion disk atmosphere in Keplerian motion. The material raised high above the disk is illuminated, dust evaporates, and the matter falls back toward the disk. This material is the source of emission lines. The model predicts the inner and outer radius of the region, the cloud dynamics under the dust radiation pressure and, subsequently, the gravitational field of the central black hole, which results in asymmetry between the rise and fall. Knowledge of the dynamics allows us to predict the shapes of the emission lines as functions of the basic parameters of an active nucleus: black hole mass, accretion rate, black hole spin (or accretion efficiency) and the viewing angle with respect to the symmetry axis. Here we show preliminary results based on analytical approximations to the cloud motion.

  18. Self-Consistent Dynamical Model of the Broad Line Region

    Directory of Open Access Journals (Sweden)

    Bozena Czerny

    2017-06-01

    Full Text Available We develop a self-consistent description of the Broad Line Region based on the concept of a failed wind powered by radiation pressure acting on a dusty accretion disk atmosphere in Keplerian motion. The material raised high above the disk is illuminated, dust evaporates, and the matter falls back toward the disk. This material is the source of emission lines. The model predicts the inner and outer radius of the region, the cloud dynamics under the dust radiation pressure and, subsequently, the gravitational field of the central black hole, which results in asymmetry between the rise and fall. Knowledge of the dynamics allows us to predict the shapes of the emission lines as functions of the basic parameters of an active nucleus: black hole mass, accretion rate, black hole spin (or accretion efficiency and the viewing angle with respect to the symmetry axis. Here we show preliminary results based on analytical approximations to the cloud motion.

  19. Consistent constraints on the Standard Model Effective Field Theory

    International Nuclear Information System (INIS)

    Berthier, Laure; Trott, Michael

    2016-01-01

    We develop the global constraint picture in the (linear) effective field theory generalisation of the Standard Model, incorporating data from detectors that operated at PEP, PETRA, TRISTAN, SpS, Tevatron, SLAC, LEPI and LEP II, as well as low energy precision data. We fit one hundred and three observables. We develop a theory error metric for this effective field theory, which is required when constraints on parameters at leading order in the power counting are to be pushed to the percent level, or beyond, unless the cut off scale is assumed to be large, Λ≳ 3 TeV. We more consistently incorporate theoretical errors in this work, avoiding this assumption, and as a direct consequence bounds on some leading parameters are relaxed. We show how an S,T analysis is modified by the theory errors we include as an illustrative example.

  20. Thermodynamically consistent mesoscopic model of the ferro/paramagnetic transition

    Czech Academy of Sciences Publication Activity Database

    Benešová, Barbora; Kružík, Martin; Roubíček, Tomáš

    2013-01-01

    Roč. 64, Č. 1 (2013), s. 1-28 ISSN 0044-2275 R&D Projects: GA AV ČR IAA100750802; GA ČR GA106/09/1573; GA ČR GAP201/10/0357 Grant - others:GA ČR(CZ) GA106/08/1397; GA MŠk(CZ) LC06052 Program:GA; LC Institutional support: RVO:67985556 Keywords : ferro-para-magnetism * evolution * thermodynamics Subject RIV: BA - General Mathematics; BA - General Mathematics (UT-L) Impact factor: 1.214, year: 2013 http://library.utia.cas.cz/separaty/2012/MTR/kruzik-thermodynamically consistent mesoscopic model of the ferro-paramagnetic transition.pdf

  1. Creation of Consistent Burn Wounds: A Rat Model

    Directory of Open Access Journals (Sweden)

    Elijah Zhengyang Cai

    2014-07-01

    Full Text Available Background Burn infliction techniques are poorly described in rat models. An accurate study can only be achieved with wounds that are uniform in size and depth. We describe a simple reproducible method for creating consistent burn wounds in rats. Methods Ten male Sprague-Dawley rats were anesthetized and dorsum shaved. A 100 g cylindrical stainless-steel rod (1 cm diameter was heated to 100℃ in boiling water. Temperature was monitored using a thermocouple. We performed two consecutive toe-pinch tests on different limbs to assess the depth of sedation. Burn infliction was limited to the loin. The skin was pulled upwards, away from the underlying viscera, creating a flat surface. The rod rested on its own weight for 5, 10, and 20 seconds at three different sites on each rat. Wounds were evaluated for size, morphology and depth. Results Average wound size was 0.9957 cm2 (standard deviation [SD] 0.1845 (n=30. Wounds created with duration of 5 seconds were pale, with an indistinct margin of erythema. Wounds of 10 and 20 seconds were well-defined, uniformly brown with a rim of erythema. Average depths of tissue damage were 1.30 mm (SD 0.424, 2.35 mm (SD 0.071, and 2.60 mm (SD 0.283 for duration of 5, 10, 20 seconds respectively. Burn duration of 5 seconds resulted in full-thickness damage. Burn duration of 10 seconds and 20 seconds resulted in full-thickness damage, involving subjacent skeletal muscle. Conclusions This is a simple reproducible method for creating burn wounds consistent in size and depth in a rat burn model.

  2. Consistent model reduction of polymer chains in solution in dissipative particle dynamics: Model description

    KAUST Repository

    Moreno Chaparro, Nicolas; Nunes, Suzana Pereira; Calo, Victor M.

    2015-01-01

    considerations we explicitly account for the correlation between beads in fine-grained DPD models and consistently represent the effect of these correlations in a reduced model, in a practical and simple fashion via power laws and the consistent scaling

  3. Stargate GTM: Bridging Descriptor and Activity Spaces.

    Science.gov (United States)

    Gaspar, Héléna A; Baskin, Igor I; Marcou, Gilles; Horvath, Dragos; Varnek, Alexandre

    2015-11-23

    Predicting the activity profile of a molecule or discovering structures possessing a specific activity profile are two important goals in chemoinformatics, which could be achieved by bridging activity and molecular descriptor spaces. In this paper, we introduce the "Stargate" version of the Generative Topographic Mapping approach (S-GTM) in which two different multidimensional spaces (e.g., structural descriptor space and activity space) are linked through a common 2D latent space. In the S-GTM algorithm, the manifolds are trained simultaneously in two initial spaces using the probabilities in the 2D latent space calculated as a weighted geometric mean of probability distributions in both spaces. S-GTM has the following interesting features: (1) activities are involved during the training procedure; therefore, the method is supervised, unlike conventional GTM; (2) using molecular descriptors of a given compound as input, the model predicts a whole activity profile, and (3) using an activity profile as input, areas populated by relevant chemical structures can be detected. To assess the performance of S-GTM prediction models, a descriptor space (ISIDA descriptors) of a set of 1325 GPCR ligands was related to a B-dimensional (B = 1 or 8) activity space corresponding to pKi values for eight different targets. S-GTM outperforms conventional GTM for individual activities and performs similarly to the Lasso multitask learning algorithm, although it is still slightly less accurate than the Random Forest method.

  4. 8th Workshop on Coupled Descriptor Systems

    CERN Document Server

    Bartel, Andreas; Günther, Michael; Maten, E; Müller, Peter

    2014-01-01

    This book contains the proceedings of the 8th Workshop on Coupled Descriptor Systems held March 2013 in the Castle of Eringerfeld, Geseke in the neighborhood of Paderborn, Germany. It examines the wide range of current research topics in descriptor systems, including mathematical modeling, index analysis, wellposedness of problems, stiffness and different time-scales, cosimulation and splitting methods and convergence analysis. In addition, the book also presents applications from the automotive and circuit industries that show that descriptor systems provide challenging problems from the point of view of both theory and practice.   The book contains nine papers and is organized into three parts: control, simulation, and model order reduction. It will serve as an ideal resource for applied mathematicians and engineers, in particular those from mechanics and electromagnetics, who work with coupled differential equations.

  5. Szeged Matrix Property Indices as Descriptors to Characterize Fullerenes

    Directory of Open Access Journals (Sweden)

    Jäntschi Lorentz

    2016-12-01

    Full Text Available Fullerenes are class of allotropes of carbon organized as closed cages or tubes of carbon atoms. The fullerenes with small number of atoms were not frequently investigated. This paper presents a detailed treatment of total strain energy as function of structural feature extracted from isomers of C40 fullerene using Szeged Matrix Property Indices (SMPI. The paper has a two-fold structure. First, the total strain energy of C40 fullerene isomers (40 structures was linked with SMPI descriptors under two scenarios, one which incorporate just the SMPI descriptors and the other one which contains also five calculated properties (dipole moment, scf-binding-energy, scf-core-energy, scf-electronic-energy, and heat of formation. Second, the performing models identified on C40 fullerene family or the descriptors of these models were used to predict the total strain energy on C42 fullerene isomers. The obtained results show that the inclusion of properties in the pool of descriptors led to the reduction of accurate linear models. One property, namely scf-binding-energy proved a significant contribution to total strain energy of C40 fullerene isomers. However, the top-three most performing models contain just SMPI descriptors. A model with four descriptors proved most accurate model and show fair abilities in prediction of the same property on C42 fullerene isomers when the approach considered the descriptors identified on C40 as the predicting descriptors for C42 fullerene isomers.

  6. Stereo matching based on SIFT descriptor with illumination and camera invariance

    Science.gov (United States)

    Niu, Haitao; Zhao, Xunjie; Li, Chengjin; Peng, Xiang

    2010-10-01

    Stereo matching is the process of finding corresponding points in two or more images. The description of interest points is a critical aspect of point correspondence which is vital in stereo matching. SIFT descriptor has been proven to be better on the distinctiveness and robustness than other local descriptors. However, SIFT descriptor does not involve color information of feature point which provides powerfully distinguishable feature in matching tasks. Furthermore, in a real scene, image color are affected by various geometric and radiometric factors,such as gamma correction and exposure. These situations are very common in stereo images. For this reason, the color recorded by a camera is not a reliable cue, and the color consistency assumption is no longer valid between stereo images in real scenes. Hence the performance of other SIFT-based stereo matching algorithms can be severely degraded under the radiometric variations. In this paper, we present a new improved SIFT stereo matching algorithms that is invariant to various radiometric variations between left and right images. Unlike other improved SIFT stereo matching algorithms, we explicitly employ the color formation model with the parameters of lighting geometry, illuminant color and camera gamma in SIFT descriptor. Firstly, we transform the input color images to log-chromaticity color space, thus a linear relationship can be established. Then, we use a log-polar histogram to build three color invariance components for SIFT descriptor. So that our improved SIFT descriptor is invariant to lighting geometry, illuminant color and camera gamma changes between left and right images. Then we can match feature points between two images and use SIFT descriptor Euclidean distance as a geometric measure in our data sets to make it further accurate and robust. Experimental results show that our method is superior to other SIFT-based algorithms including conventional stereo matching algorithms under various

  7. Descriptors for antimicrobial peptides

    DEFF Research Database (Denmark)

    Jenssen, Håvard

    2011-01-01

    of these are currently being used in quantitative structure--activity relationship (QSAR) studies for AMP optimization. Additionally, some key commercial computational tools are discussed, and both successful and less successful studies are referenced, illustrating some of the challenges facing AMP scientists. Through...... examples of different peptide QSAR studies, this review highlights some of the missing links and illuminates some of the questions that would be interesting to challenge in a more systematic fashion. Expert opinion: Computer-aided peptide QSAR using molecular descriptors may provide the necessary edge...

  8. Sci-Thur AM: YIS – 06: A Monte Carlo study of macro- and microscopic dose descriptors and the microdosimetric spread using detailed cellular models

    Energy Technology Data Exchange (ETDEWEB)

    Oliver, Patricia; Thomson, Rowan [Carleton University (Canada)

    2016-08-15

    Purpose: To develop Monte Carlo models of cell clusters to investigate the relationships between macro- and microscopic dose descriptors, quantify the microdosimetric spread in energy deposition for subcellular targets, and determine how these results depend on the computational model. Methods: Microscopic tissue structure is modelled as clusters of 13 to 150 cells, with cell (nuclear) radii between 5 and 10 microns (2 and 9 microns). Energy imparted per unit mass (specific energy or dose) is scored in the nucleus (D{sub nuc}) and cytoplasm (D{sub cyt}) for incident photon energies from 20 to 370 keV. Dose-to-water (D{sub w,m}) and dose-to-medium (D{sub m,m}) are compared to D{sub nuc} and D{sub cyt}. Single cells and single nuclear cavities are also simulated. Results: D{sub nuc} and D{sub cyt} are sensitive to the surrounding environment with deviations of up to 13% for a single nucleus/cell compared with a multicellular cluster. These dose descriptors vary with cell and nucleus size by up to 10%. D{sub nuc} and D{sub cyt} differ from D{sub w,m} and D{sub m,m} by up to 32%. The microdosimetric spread is sensitive to whether cells are arranged randomly or in a hexagonal lattice, and whether subcellular compartment sizes are sampled from a normal distribution or are constant throughout the cluster. Conclusions: D{sub nuc} and D{sub cyt} are sensitive to cell morphology, elemental composition and the presence of surrounding cells. The microdosimetric spread was investigated using realistic elemental compositions for the nucleus and cytoplasm, and depends strongly on subcellular compartment size, source energy and dose.

  9. Self-consistent Modeling of Elastic Anisotropy in Shale

    Science.gov (United States)

    Kanitpanyacharoen, W.; Wenk, H.; Matthies, S.; Vasin, R.

    2012-12-01

    Elastic anisotropy in clay-rich sedimentary rocks has increasingly received attention because of significance for prospecting of petroleum deposits, as well as seals in the context of nuclear waste and CO2 sequestration. The orientation of component minerals and pores/fractures is a critical factor that influences elastic anisotropy. In this study, we investigate lattice and shape preferred orientation (LPO and SPO) of three shales from the North Sea in UK, the Qusaiba Formation in Saudi Arabia, and the Officer Basin in Australia (referred to as N1, Qu3, and L1905, respectively) to calculate elastic properties and compare them with experimental results. Synchrotron hard X-ray diffraction and microtomography experiments were performed to quantify LPO, weight proportions, and three-dimensional SPO of constituent minerals and pores. Our preliminary results show that the degree of LPO and total amount of clays are highest in Qu3 (3.3-6.5 m.r.d and 74vol%), moderately high in N1 (2.4-5.6 m.r.d. and 70vol%), and lowest in L1905 (2.3-2.5 m.r.d. and 42vol%). In addition, porosity in Qu3 is as low as 2% while it is up to 6% in L1605 and 8% in N1, respectively. Based on this information and single crystal elastic properties of mineral components, we apply a self-consistent averaging method to calculate macroscopic elastic properties and corresponding seismic velocities for different shales. The elastic model is then compared with measured acoustic velocities on the same samples. The P-wave velocities measured from Qu3 (4.1-5.3 km/s, 26.3%Ani.) are faster than those obtained from L1905 (3.9-4.7 km/s, 18.6%Ani.) and N1 (3.6-4.3 km/s, 17.7%Ani.). By making adjustments for pore structure (aspect ratio) and single crystal elastic properties of clay minerals, a good agreement between our calculation and the ultrasonic measurement is obtained.

  10. PCVMZM: Using the Probabilistic Classification Vector Machines Model Combined with a Zernike Moments Descriptor to Predict Protein-Protein Interactions from Protein Sequences.

    Science.gov (United States)

    Wang, Yanbin; You, Zhuhong; Li, Xiao; Chen, Xing; Jiang, Tonghai; Zhang, Jingting

    2017-05-11

    Protein-protein interactions (PPIs) are essential for most living organisms' process. Thus, detecting PPIs is extremely important to understand the molecular mechanisms of biological systems. Although many PPIs data have been generated by high-throughput technologies for a variety of organisms, the whole interatom is still far from complete. In addition, the high-throughput technologies for detecting PPIs has some unavoidable defects, including time consumption, high cost, and high error rate. In recent years, with the development of machine learning, computational methods have been broadly used to predict PPIs, and can achieve good prediction rate. In this paper, we present here PCVMZM, a computational method based on a Probabilistic Classification Vector Machines (PCVM) model and Zernike moments (ZM) descriptor for predicting the PPIs from protein amino acids sequences. Specifically, a Zernike moments (ZM) descriptor is used to extract protein evolutionary information from Position-Specific Scoring Matrix (PSSM) generated by Position-Specific Iterated Basic Local Alignment Search Tool (PSI-BLAST). Then, PCVM classifier is used to infer the interactions among protein. When performed on PPIs datasets of Yeast and H. Pylori , the proposed method can achieve the average prediction accuracy of 94.48% and 91.25%, respectively. In order to further evaluate the performance of the proposed method, the state-of-the-art support vector machines (SVM) classifier is used and compares with the PCVM model. Experimental results on the Yeast dataset show that the performance of PCVM classifier is better than that of SVM classifier. The experimental results indicate that our proposed method is robust, powerful and feasible, which can be used as a helpful tool for proteomics research.

  11. Self-consistent modelling of resonant tunnelling structures

    DEFF Research Database (Denmark)

    Fiig, T.; Jauho, A.P.

    1992-01-01

    We report a comprehensive study of the effects of self-consistency on the I-V-characteristics of resonant tunnelling structures. The calculational method is based on a simultaneous solution of the effective-mass Schrödinger equation and the Poisson equation, and the current is evaluated...... applied voltages and carrier densities at the emitter-barrier interface. We include the two-dimensional accumulation layer charge and the quantum well charge in our self-consistent scheme. We discuss the evaluation of the current contribution originating from the two-dimensional accumulation layer charges......, and our qualitative estimates seem consistent with recent experimental studies. The intrinsic bistability of resonant tunnelling diodes is analyzed within several different approximation schemes....

  12. Branch length similarity entropy-based descriptors for shape representation

    Science.gov (United States)

    Kwon, Ohsung; Lee, Sang-Hee

    2017-11-01

    In previous studies, we showed that the branch length similarity (BLS) entropy profile could be successfully used for the shape recognition such as battle tanks, facial expressions, and butterflies. In the present study, we proposed new descriptors, roundness, symmetry, and surface roughness, for the recognition, which are more accurate and fast in the computation than the previous descriptors. The roundness represents how closely a shape resembles to a circle, the symmetry characterizes how much one shape is similar with another when the shape is moved in flip, and the surface roughness quantifies the degree of vertical deviations of a shape boundary. To evaluate the performance of the descriptors, we used the database of leaf images with 12 species. Each species consisted of 10 - 20 leaf images and the total number of images were 160. The evaluation showed that the new descriptors successfully discriminated the leaf species. We believe that the descriptors can be a useful tool in the field of pattern recognition.

  13. Self-consistent approach for neutral community models with speciation

    NARCIS (Netherlands)

    Haegeman, Bart; Etienne, Rampal S.

    Hubbell's neutral model provides a rich theoretical framework to study ecological communities. By incorporating both ecological and evolutionary time scales, it allows us to investigate how communities are shaped by speciation processes. The speciation model in the basic neutral model is

  14. Exotic nuclei in self-consistent mean-field models

    International Nuclear Information System (INIS)

    Bender, M.; Rutz, K.; Buervenich, T.; Reinhard, P.-G.; Maruhn, J. A.; Greiner, W.

    1999-01-01

    We discuss two widely used nuclear mean-field models, the relativistic mean-field model and the (nonrelativistic) Skyrme-Hartree-Fock model, and their capability to describe exotic nuclei with emphasis on neutron-rich tin isotopes and superheavy nuclei. (c) 1999 American Institute of Physics

  15. Determination of descriptors for polycyclic aromatic hydrocarbons and related compounds by chromatographic methods and liquid-liquid partition in totally organic biphasic systems.

    Science.gov (United States)

    Ariyasena, Thiloka C; Poole, Colin F

    2014-09-26

    Retention factors on several columns and at various temperatures using gas chromatography and from reversed-phase liquid chromatography on a SunFire C18 column with various mobile phase compositions containing acetonitrile, methanol and tetrahydrofuran as strength adjusting solvents are combined with liquid-liquid partition coefficients in totally organic biphasic systems to calculate descriptors for 23 polycyclic aromatic hydrocarbons and eighteen related compounds of environmental interest. The use of a consistent protocol for the above measurements provides descriptors that are more self consistent for the estimation of physicochemical properties (octanol-water, air-octanol, air-water, aqueous solubility, and subcooled liquid vapor pressure). The descriptor in this report tend to have smaller values for the L and E descriptors and random differences in the B and S descriptors compared with literature sources. A simple atom fragment constant model is proposed for the estimation of descriptors from structure for polycyclic aromatic hydrocarbons. The new descriptors show no bias in the prediction of the air-water partition coefficient for polycyclic aromatic hydrocarbons unlike the literature values. Copyright © 2014 Elsevier B.V. All rights reserved.

  16. Is the island universe model consistent with observations?

    OpenAIRE

    Piao, Yun-Song

    2005-01-01

    We study the island universe model, in which initially the universe is in a cosmological constant sea, then the local quantum fluctuations violating the null energy condition create the islands of matter, some of which might corresponds to our observable universe. We examine the possibility that the island universe model is regarded as an alternative scenario of the origin of observable universe.

  17. Functional Constructivism: In Search of Formal Descriptors.

    Science.gov (United States)

    Trofimova, Irina

    2017-10-01

    The Functional Constructivism (FC) paradigm is an alternative to behaviorism and considers behavior as being generated every time anew, based on an individual's capacities, environmental resources and demands. Walter Freeman's work provided us with evidence supporting the FC principles. In this paper we make parallels between gradual construction processes leading to the formation of individual behavior and habits, and evolutionary processes leading to the establishment of biological systems. Referencing evolutionary theory, several formal descriptors of such processes are proposed. These FC descriptors refer to the most universal aspects for constructing consistent structures: expansion of degrees of freedom, integration processes based on internal and external compatibility between systems and maintenance processes, all given in four different classes of systems: (a) Zone of Proximate Development (poorly defined) systems; (b) peer systems with emerging reproduction of multiple siblings; (c) systems with internalized integration of behavioral elements ('cruise controls'); and (d) systems capable of handling low-probability, not yet present events. The recursive dynamics within this set of descriptors acting on (traditional) downward, upward and horizontal directions of evolution, is conceptualized as diagonal evolution, or di-evolution. Two examples applying these FC descriptors to taxonomy are given: classification of the functionality of neuro-transmitters and temperament traits; classification of mental disorders. The paper is an early step towards finding a formal language describing universal tendencies in highly diverse, complex and multi-level transient systems known in ecology and biology as 'contingency cycles.'

  18. Thermodynamically consistent description of criticality in models of correlated electrons

    Czech Academy of Sciences Publication Activity Database

    Janiš, Václav; Kauch, Anna; Pokorný, Vladislav

    2017-01-01

    Roč. 95, č. 4 (2017), s. 1-14, č. článku 045108. ISSN 2469-9950 R&D Projects: GA ČR GA15-14259S Institutional support: RVO:68378271 Keywords : conserving approximations * Anderson model * Hubbard model * parquet equations Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 3.836, year: 2016

  19. Consistent Evolution of Software Artifacts and Non-Functional Models

    Science.gov (United States)

    2014-11-14

    induce bad software performance)? 15. SUBJECT TERMS EOARD, Nano particles, Photo-Acoustic Sensors, Model-Driven Engineering ( MDE ), Software Performance...Università degli Studi dell’Aquila, Via Vetoio, 67100 L’Aquila, Italy Email: vittorio.cortellessa@univaq.it Web : http: // www. di. univaq. it/ cortelle/ Phone...Model-Driven Engineering ( MDE ), Software Performance Engineering (SPE), Change Propagation, Performance Antipatterns. For sake of readability of the

  20. Mordred: a molecular descriptor calculator.

    Science.gov (United States)

    Moriwaki, Hirotomo; Tian, Yu-Shi; Kawashita, Norihito; Takagi, Tatsuya

    2018-02-06

    Molecular descriptors are widely employed to present molecular characteristics in cheminformatics. Various molecular-descriptor-calculation software programs have been developed. However, users of those programs must contend with several issues, including software bugs, insufficient update frequencies, and software licensing constraints. To address these issues, we propose Mordred, a developed descriptor-calculation software application that can calculate more than 1800 two- and three-dimensional descriptors. It is freely available via GitHub. Mordred can be easily installed and used in the command line interface, as a web application, or as a high-flexibility Python package on all major platforms (Windows, Linux, and macOS). Performance benchmark results show that Mordred is at least twice as fast as the well-known PaDEL-Descriptor and it can calculate descriptors for large molecules, which cannot be accomplished by other software. Owing to its good performance, convenience, number of descriptors, and a lax licensing constraint, Mordred is a promising choice of molecular descriptor calculation software that can be utilized for cheminformatics studies, such as those on quantitative structure-property relationships.

  1. Separability of local reactivity descriptors

    Indian Academy of Sciences (India)

    Unknown

    Abstract. The size-dependence of different local reactivity descriptors of dimer A2 and AB type of sys- tems is discussed. We derive analytic results of these descriptors calculated using finite difference approximation. In particular, we studied Fukui functions, relative electrophilicity and relative nucleo- philicity, local softness ...

  2. Phase models of galaxies consisting of disk and halo

    International Nuclear Information System (INIS)

    Osipkov, L.P.; Kutuzov, S.A.

    1987-01-01

    A method of finding the phase density of a two-component model of mass distribution is developed. The equipotential surfaces and the potential law are given. The equipotentials are lenslike surfaces with a sharp edge in the equatorial plane, which provides the existence of an imbedded thin disk in halo. The equidensity surfaces of the halo coincide with the equipotentials. Phase models for the halo and the disk are constructed separately on the basis of spatial and surface mass densities by solving the corresponding integral equations. In particular the models for the halo with finite dimensions can be constructed. The even part of the phase density in respect to velocities is only found. For the halo it depends on the energy integral as a single argument

  3. Phase models of galaxies consisting of a disk and halo

    International Nuclear Information System (INIS)

    Osipkov, L.P.; Kutuzov, S.A.

    1988-01-01

    A method is developed for finding the phase density of a two-component model of a distribution of masses. The equipotential surfaces and potential law are given. The equipotentials are lenslike surfaces with a sharp edge in the equatorial plane, this ensuring the existence of a vanishingly thin embedded disk. The equidensity surfaces of the halo coincide with the equipotentials. Phase models are constructed separately for the halo and for the disk on the basis of the spatial and surface mass densities by the solution of the corresponding integral equations. In particular, models with a halo having finite dimensions can be constructed. For both components, the part of the phase density even with respect to the velocities is found. For the halo, it depends only on the energy integral. Two examples, for which exact solutions are found, are considered

  4. A thermodynamically consistent model of shape-memory alloys

    Czech Academy of Sciences Publication Activity Database

    Benešová, Barbora

    2011-01-01

    Roč. 11, č. 1 (2011), s. 355-356 ISSN 1617-7061 R&D Projects: GA ČR GAP201/10/0357 Institutional research plan: CEZ:AV0Z20760514 Keywords : slape memory alloys * model based on relaxation * thermomechanic coupling Subject RIV: BA - General Mathematics http://onlinelibrary.wiley.com/doi/10.1002/pamm.201110169/abstract

  5. Flood damage: a model for consistent, complete and multipurpose scenarios

    Science.gov (United States)

    Menoni, Scira; Molinari, Daniela; Ballio, Francesco; Minucci, Guido; Mejri, Ouejdane; Atun, Funda; Berni, Nicola; Pandolfo, Claudia

    2016-12-01

    Effective flood risk mitigation requires the impacts of flood events to be much better and more reliably known than is currently the case. Available post-flood damage assessments usually supply only a partial vision of the consequences of the floods as they typically respond to the specific needs of a particular stakeholder. Consequently, they generally focus (i) on particular items at risk, (ii) on a certain time window after the occurrence of the flood, (iii) on a specific scale of analysis or (iv) on the analysis of damage only, without an investigation of damage mechanisms and root causes. This paper responds to the necessity of a more integrated interpretation of flood events as the base to address the variety of needs arising after a disaster. In particular, a model is supplied to develop multipurpose complete event scenarios. The model organizes available information after the event according to five logical axes. This way post-flood damage assessments can be developed that (i) are multisectoral, (ii) consider physical as well as functional and systemic damage, (iii) address the spatial scales that are relevant for the event at stake depending on the type of damage that has to be analyzed, i.e., direct, functional and systemic, (iv) consider the temporal evolution of damage and finally (v) allow damage mechanisms and root causes to be understood. All the above features are key for the multi-usability of resulting flood scenarios. The model allows, on the one hand, the rationalization of efforts currently implemented in ex post damage assessments, also with the objective of better programming financial resources that will be needed for these types of events in the future. On the other hand, integrated interpretations of flood events are fundamental to adapting and optimizing flood mitigation strategies on the basis of thorough forensic investigation of each event, as corroborated by the implementation of the model in a case study.

  6. Full self-consistency versus quasiparticle self-consistency in diagrammatic approaches: exactly solvable two-site Hubbard model.

    Science.gov (United States)

    Kutepov, A L

    2015-08-12

    Self-consistent solutions of Hedin's equations (HE) for the two-site Hubbard model (HM) have been studied. They have been found for three-point vertices of increasing complexity (Γ = 1 (GW approximation), Γ1 from the first-order perturbation theory, and the exact vertex Γ(E)). Comparison is made between the cases when an additional quasiparticle (QP) approximation for Green's functions is applied during the self-consistent iterative solving of HE and when QP approximation is not applied. The results obtained with the exact vertex are directly related to the present open question-which approximation is more advantageous for future implementations, GW + DMFT or QPGW + DMFT. It is shown that in a regime of strong correlations only the originally proposed GW + DMFT scheme is able to provide reliable results. Vertex corrections based on perturbation theory (PT) systematically improve the GW results when full self-consistency is applied. The application of QP self-consistency combined with PT vertex corrections shows similar problems to the case when the exact vertex is applied combined with QP sc. An analysis of Ward Identity violation is performed for all studied in this work's approximations and its relation to the general accuracy of the schemes used is provided.

  7. Spectrally-consistent regularization modeling of turbulent natural convection flows

    International Nuclear Information System (INIS)

    Trias, F Xavier; Gorobets, Andrey; Oliva, Assensi; Verstappen, Roel

    2012-01-01

    The incompressible Navier-Stokes equations constitute an excellent mathematical modelization of turbulence. Unfortunately, attempts at performing direct simulations are limited to relatively low-Reynolds numbers because of the almost numberless small scales produced by the non-linear convective term. Alternatively, a dynamically less complex formulation is proposed here. Namely, regularizations of the Navier-Stokes equations that preserve the symmetry and conservation properties exactly. To do so, both convective and diffusive terms are altered in the same vein. In this way, the convective production of small scales is effectively restrained whereas the modified diffusive term introduces a hyperviscosity effect and consequently enhances the destruction of small scales. In practice, the only additional ingredient is a self-adjoint linear filter whose local filter length is determined from the requirement that vortex-stretching must stop at the smallest grid scale. In the present work, the performance of the above-mentioned recent improvements is assessed through application to turbulent natural convection flows by means of comparison with DNS reference data.

  8. On the internal consistency of holographic dark energy models

    International Nuclear Information System (INIS)

    Horvat, R

    2008-01-01

    Holographic dark energy (HDE) models, underpinned by an effective quantum field theory (QFT) with a manifest UV/IR connection, have become convincing candidates for providing an explanation of the dark energy in the universe. On the other hand, the maximum number of quantum states that a conventional QFT for a box of size L is capable of describing relates to those boxes which are on the brink of experiencing a sudden collapse to a black hole. Another restriction on the underlying QFT is that the UV cut-off, which cannot be chosen independently of the IR cut-off and therefore becomes a function of time in a cosmological setting, should stay the largest energy scale even in the standard cosmological epochs preceding a dark energy dominated one. We show that, irrespective of whether one deals with the saturated form of HDE or takes a certain degree of non-saturation in the past, the above restrictions cannot be met in a radiation dominated universe, an epoch in the history of the universe which is expected to be perfectly describable within conventional QFT

  9. Cooperative Control for Multiple Autonomous Vehicles Using Descriptor Functions

    Directory of Open Access Journals (Sweden)

    Marta Niccolini

    2014-01-01

    Full Text Available The paper presents a novel methodology for the control management of a swarm of autonomous vehicles. The vehicles, or agents, may have different skills, and be employed for different missions. The methodology is based on the definition of descriptor functions that model the capabilities of the single agent and each task or mission. The swarm motion is controlled by minimizing a suitable norm of the error between agents’ descriptor functions and other descriptor functions which models the entire mission. The validity of the proposed technique is tested via numerical simulation, using different task assignment scenarios.

  10. Jet-Based Local Image Descriptors

    DEFF Research Database (Denmark)

    Larsen, Anders Boesen Lindbo; Darkner, Sune; Dahl, Anders Lindbjerg

    2012-01-01

    We present a general novel image descriptor based on higherorder differential geometry and investigate the effect of common descriptor choices. Our investigation is twofold in that we develop a jet-based descriptor and perform a comparative evaluation with current state-of-the-art descriptors on ...

  11. Control Configuration Selection for Multivariable Descriptor Systems

    DEFF Research Database (Denmark)

    Shaker, Hamid Reza; Stoustrup, Jakob

    2012-01-01

    Control configuration selection is the procedure of choosing the appropriate input and output pairs for the design of SISO (or block) controllers. This step is an important prerequisite for a successful industrial control strategy. In industrial practices it is often the case that the system, whi...... is that it can be used to propose a richer sparse or block diagonal controller structure. The interaction measure is used for control configuration selection of the linearized CSTR model with descriptor from....

  12. FEATURE DESCRIPTOR BY CONVOLUTION AND POOLING AUTOENCODERS

    Directory of Open Access Journals (Sweden)

    L. Chen

    2015-03-01

    Full Text Available In this paper we present several descriptors for feature-based matching based on autoencoders, and we evaluate the performance of these descriptors. In a training phase, we learn autoencoders from image patches extracted in local windows surrounding key points determined by the Difference of Gaussian extractor. In the matching phase, we construct key point descriptors based on the learned autoencoders, and we use these descriptors as the basis for local keypoint descriptor matching. Three types of descriptors based on autoencoders are presented. To evaluate the performance of these descriptors, recall and 1-precision curves are generated for different kinds of transformations, e.g. zoom and rotation, viewpoint change, using a standard benchmark data set. We compare the performance of these descriptors with the one achieved for SIFT. Early results presented in this paper show that, whereas SIFT in general performs better than the new descriptors, the descriptors based on autoencoders show some potential for feature based matching.

  13. Consistency in Estimation and Model Selection of Dynamic Panel Data Models with Fixed Effects

    Directory of Open Access Journals (Sweden)

    Guangjie Li

    2015-07-01

    Full Text Available We examine the relationship between consistent parameter estimation and model selection for autoregressive panel data models with fixed effects. We find that the transformation of fixed effects proposed by Lancaster (2002 does not necessarily lead to consistent estimation of common parameters when some true exogenous regressors are excluded. We propose a data dependent way to specify the prior of the autoregressive coefficient and argue for comparing different model specifications before parameter estimation. Model selection properties of Bayes factors and Bayesian information criterion (BIC are investigated. When model uncertainty is substantial, we recommend the use of Bayesian Model Averaging to obtain point estimators with lower root mean squared errors (RMSE. We also study the implications of different levels of inclusion probabilities by simulations.

  14. Improving fishing effort descriptors: Modelling engine power and gear-size relations of five European trawl fleets

    DEFF Research Database (Denmark)

    Eigaard, Ole Ritzau; Rihan, Dominic; Graham, Norman

    2011-01-01

    Based on information from an international inventory of gears currently deployed by trawlers in five European countries, the relationship between vessel engine power and trawl size is quantified for different trawl types, trawling techniques and target species. Using multiplicative modelling it i...

  15. Aggregated wind power plant models consisting of IEC wind turbine models

    DEFF Research Database (Denmark)

    Altin, Müfit; Göksu, Ömer; Hansen, Anca Daniela

    2015-01-01

    The common practice regarding the modelling of large generation components has been to make use of models representing the performance of the individual components with a required level of accuracy and details. Owing to the rapid increase of wind power plants comprising large number of wind...... turbines, parameters and models to represent each individual wind turbine in detail makes it necessary to develop aggregated wind power plant models considering the simulation time for power system stability studies. In this paper, aggregated wind power plant models consisting of the IEC 61400-27 variable...... speed wind turbine models (type 3 and type 4) with a power plant controller is presented. The performance of the detailed benchmark wind power plant model and the aggregated model are compared by means of simulations for the specified test cases. Consequently, the results are summarized and discussed...

  16. Bayesian screening for active compounds in high-dimensional chemical spaces combining property descriptors and molecular fingerprints.

    Science.gov (United States)

    Vogt, Martin; Bajorath, Jürgen

    2008-01-01

    Bayesian classifiers are increasingly being used to distinguish active from inactive compounds and search large databases for novel active molecules. We introduce an approach to directly combine the contributions of property descriptors and molecular fingerprints in the search for active compounds that is based on a Bayesian framework. Conventionally, property descriptors and fingerprints are used as alternative features for virtual screening methods. Following the approach introduced here, probability distributions of descriptor values and fingerprint bit settings are calculated for active and database molecules and the divergence between the resulting combined distributions is determined as a measure of biological activity. In test calculations on a large number of compound activity classes, this methodology was found to consistently perform better than similarity searching using fingerprints and multiple reference compounds or Bayesian screening calculations using probability distributions calculated only from property descriptors. These findings demonstrate that there is considerable synergy between different types of property descriptors and fingerprints in recognizing diverse structure-activity relationships, at least in the context of Bayesian modeling.

  17. Consistent model reduction of polymer chains in solution in dissipative particle dynamics: Model description

    KAUST Repository

    Moreno Chaparro, Nicolas

    2015-06-30

    We introduce a framework for model reduction of polymer chain models for dissipative particle dynamics (DPD) simulations, where the properties governing the phase equilibria such as the characteristic size of the chain, compressibility, density, and temperature are preserved. The proposed methodology reduces the number of degrees of freedom required in traditional DPD representations to model equilibrium properties of systems with complex molecules (e.g., linear polymers). Based on geometrical considerations we explicitly account for the correlation between beads in fine-grained DPD models and consistently represent the effect of these correlations in a reduced model, in a practical and simple fashion via power laws and the consistent scaling of the simulation parameters. In order to satisfy the geometrical constraints in the reduced model we introduce bond-angle potentials that account for the changes in the chain free energy after the model reduction. Following this coarse-graining process we represent high molecular weight DPD chains (i.e., ≥200≥200 beads per chain) with a significant reduction in the number of particles required (i.e., ≥20≥20 times the original system). We show that our methodology has potential applications modeling systems of high molecular weight molecules at large scales, such as diblock copolymer and DNA.

  18. A new k-epsilon model consistent with Monin-Obukhov similarity theory

    DEFF Research Database (Denmark)

    van der Laan, Paul; Kelly, Mark C.; Sørensen, Niels N.

    2017-01-01

    A new k-" model is introduced that is consistent with Monin–Obukhov similarity theory (MOST). The proposed k-" model is compared with another k-" model that was developed in an attempt to maintain inlet profiles compatible with MOST. It is shown that the previous k-" model is not consistent with ...

  19. Reconstruction of Consistent 3d CAD Models from Point Cloud Data Using a Priori CAD Models

    Science.gov (United States)

    Bey, A.; Chaine, R.; Marc, R.; Thibault, G.; Akkouche, S.

    2011-09-01

    We address the reconstruction of 3D CAD models from point cloud data acquired in industrial environments, using a pre-existing 3D model as an initial estimate of the scene to be processed. Indeed, this prior knowledge can be used to drive the reconstruction so as to generate an accurate 3D model matching the point cloud. We more particularly focus our work on the cylindrical parts of the 3D models. We propose to state the problem in a probabilistic framework: we have to search for the 3D model which maximizes some probability taking several constraints into account, such as the relevancy with respect to the point cloud and the a priori 3D model, and the consistency of the reconstructed model. The resulting optimization problem can then be handled using a stochastic exploration of the solution space, based on the random insertion of elements in the configuration under construction, coupled with a greedy management of the conflicts which efficiently improves the configuration at each step. We show that this approach provides reliable reconstructed 3D models by presenting some results on industrial data sets.

  20. Accumulation of different visual feature descriptors in a coherent framework

    DEFF Research Database (Denmark)

    Jessen, J.B.; Pilz, F.; Kraft, Dirk

    2011-01-01

    We present a temporal accumulation scheme which disambiguates different kinds of visual 3D descriptors within one coherent framework. The accumulation consists of a twofold process: First, by means of a Bayesian filtering outliers become eliminated and second, the precision of the extracted infor...... information becomes enhanced by means of an unscented Kalman filtering process. It is a particular property of our algorithm to be able to deal with different kinds of visual descriptors by the very same mechanism. We show quantitative and qualitative results.......We present a temporal accumulation scheme which disambiguates different kinds of visual 3D descriptors within one coherent framework. The accumulation consists of a twofold process: First, by means of a Bayesian filtering outliers become eliminated and second, the precision of the extracted...

  1. Object classfication from RGB-D images using depth context kernel descriptors

    DEFF Research Database (Denmark)

    Pan, Hong; Olsen, Søren Ingvor; Zhu, Yaping

    2015-01-01

    Context cue is important in object classification. By embedding the depth context cue of image attributes into kernel descriptors, we propose a new set of depth image descriptors called depth context kernel descriptors (DCKD) for RGB-D based object classification. The motivation of DCKD is to use...... the depth consistency of image attributes defined within a neighboring region to improve the robustness of descriptor matching in the kernel space. Moreover, a novel joint spatial-depth pooling (JSDP) scheme, which further partitions image sub-regions using the depth cue and pools features in both 2D image...

  2. Improved nucleic acid descriptors for siRNA efficacy prediction.

    Science.gov (United States)

    Sciabola, Simone; Cao, Qing; Orozco, Modesto; Faustino, Ignacio; Stanton, Robert V

    2013-02-01

    Although considerable progress has been made recently in understanding how gene silencing is mediated by the RNAi pathway, the rational design of effective sequences is still a challenging task. In this article, we demonstrate that including three-dimensional descriptors improved the discrimination between active and inactive small interfering RNAs (siRNAs) in a statistical model. Five descriptor types were used: (i) nucleotide position along the siRNA sequence, (ii) nucleotide composition in terms of presence/absence of specific combinations of di- and trinucleotides, (iii) nucleotide interactions by means of a modified auto- and cross-covariance function, (iv) nucleotide thermodynamic stability derived by the nearest neighbor model representation and (v) nucleic acid structure flexibility. The duplex flexibility descriptors are derived from extended molecular dynamics simulations, which are able to describe the sequence-dependent elastic properties of RNA duplexes, even for non-standard oligonucleotides. The matrix of descriptors was analysed using three statistical packages in R (partial least squares, random forest, and support vector machine), and the most predictive model was implemented in a modeling tool we have made publicly available through SourceForge. Our implementation of new RNA descriptors coupled with appropriate statistical algorithms resulted in improved model performance for the selection of siRNA candidates when compared with publicly available siRNA prediction tools and previously published test sets. Additional validation studies based on in-house RNA interference projects confirmed the robustness of the scoring procedure in prospective studies.

  3. Adjoint-consistent formulations of slip models for coupled electroosmotic flow systems

    KAUST Repository

    Garg, Vikram V; Prudhomme, Serge; van der Zee, Kris G; Carey, Graham F

    2014-01-01

    Models based on the Helmholtz `slip' approximation are often used for the simulation of electroosmotic flows. The objectives of this paper are to construct adjoint-consistent formulations of such models, and to develop adjoint

  4. Signature molecular descriptor : advanced applications.

    Energy Technology Data Exchange (ETDEWEB)

    Visco, Donald Patrick, Jr. (Tennessee Technological University, Cookeville, TN)

    2010-04-01

    In this work we report on the development of the Signature Molecular Descriptor (or Signature) for use in the solution of inverse design problems as well as in highthroughput screening applications. The ultimate goal of using Signature is to identify novel and non-intuitive chemical structures with optimal predicted properties for a given application. We demonstrate this in three studies: green solvent design, glucocorticoid receptor ligand design and the design of inhibitors for Factor XIa. In many areas of engineering, compounds are designed and/or modified in incremental ways which rely upon heuristics or institutional knowledge. Often multiple experiments are performed and the optimal compound is identified in this brute-force fashion. Perhaps a traditional chemical scaffold is identified and movement of a substituent group around a ring constitutes the whole of the design process. Also notably, a chemical being evaluated in one area might demonstrate properties very attractive in another area and serendipity was the mechanism for solution. In contrast to such approaches, computer-aided molecular design (CAMD) looks to encompass both experimental and heuristic-based knowledge into a strategy that will design a molecule on a computer to meet a given target. Depending on the algorithm employed, the molecule which is designed might be quite novel (re: no CAS registration number) and/or non-intuitive relative to what is known about the problem at hand. While CAMD is a fairly recent strategy (dating to the early 1980s), it contains a variety of bottlenecks and limitations which have prevented the technique from garnering more attention in the academic, governmental and industrial institutions. A main reason for this is how the molecules are described in the computer. This step can control how models are developed for the properties of interest on a given problem as well as how to go from an output of the algorithm to an actual chemical structure. This report

  5. Lagrangian descriptors in dissipative systems.

    Science.gov (United States)

    Junginger, Andrej; Hernandez, Rigoberto

    2016-11-09

    The reaction dynamics of time-dependent systems can be resolved through a recrossing-free dividing surface associated with the transition state trajectory-that is, the unique trajectory which is bound to the barrier region for all time in response to a given time-dependent potential. A general procedure based on the minimization of Lagrangian descriptors has recently been developed by Craven and Hernandez [Phys. Rev. Lett., 2015, 115, 148301] to construct this particular trajectory without requiring perturbative expansions relative to the naive transition state point at the top of the barrier. The extension of the method to account for dissipation in the equations of motion requires additional considerations established in this paper because the calculation of the Lagrangian descriptor involves the integration of trajectories in forward and backward time. The two contributions are in general very different because the friction term can act as a source (in backward time) or sink (in forward time) of energy, leading to the possibility that information about the phase space structure may be lost due to the dominance of only one of the terms. To compensate for this effect, we introduce a weighting scheme within the Lagrangian descriptor and demonstrate that for thermal Langevin dynamics it preserves the essential phase space structures, while they are lost in the nonweighted case.

  6. On the Alignment of Shapes Represented by Fourier Descriptors

    DEFF Research Database (Denmark)

    Sjöstrand, Karl; Ericsson, Anders; Larsen, Rasmus

    2006-01-01

    The representation of shapes by Fourier descriptors is a time-honored technique that has received relatively little attention lately. Nevertheless, it has many benefits and is applicable for describing a range of medical structures in two dimensions. Delineations in medical applications often...... consist of continuous outlines of structures, where no information of correspondence between samples exist. In this article, we discuss an alignment method that works directly with the functional representation of Fourier descriptors, and that is optimal in a least-squares sense. With corresponding...... represented by common landmarks can be constructed in an automatic fashion. If the aligned Fourier descriptors are inverse transformed from the frequency domain to the spatial domain, a set of roughly aligned landmarks are obtained. The positions of these are then adjusted along the contour of the objects...

  7. Ant colony optimization as a descriptor selection in QSPR modeling: Estimation of the λmax of anthraquinones-based dyes

    OpenAIRE

    Morteza Atabati; Kobra Zarei; Azam Borhani

    2016-01-01

    Quantitative structure–property relationship (QSPR) studies based on ant colony optimization (ACO) were carried out for the prediction of λmax of 9,10-anthraquinone derivatives. ACO is a meta-heuristic algorithm, which is derived from the observation of real ants and proposed to feature selection. After optimization of 3D geometry of structures by the semi-empirical quantum-chemical calculation at AM1 level, different descriptors were calculated by the HyperChem and Dragon softwares (1514 des...

  8. Improving scale invariant feature transform-based descriptors with shape-color alliance robust feature

    Science.gov (United States)

    Wang, Rui; Zhu, Zhengdan; Zhang, Liang

    2015-05-01

    Constructing appropriate descriptors for interest points in image matching is a critical aspect task in computer vision and pattern recognition. A method as an extension of the scale invariant feature transform (SIFT) descriptor called shape-color alliance robust feature (SCARF) descriptor is presented. To address the problem that SIFT is designed mainly for gray images and lack of global information for feature points, the proposed approach improves the SIFT descriptor by means of a concentric-rings model, as well as integrating the color invariant space and shape context with SIFT to construct the SCARF descriptor. The SCARF method developed is more robust than the conventional SIFT with respect to not only the color and photometrical variations but also the measuring similarity as a global variation between two shapes. A comparative evaluation of different descriptors is carried out showing that the SCARF approach provides better results than the other four state-of-the-art related methods.

  9. Self-consistent imbedding and the ellipsoidal model model for porous rocks

    International Nuclear Information System (INIS)

    Korringa, J.; Brown, R.J.S.; Thompson, D.D.; Runge, R.J.

    1979-01-01

    Equations are obtained for the effective elastic moduli for a model of an isotropic, heterogeneous, porous medium. The mathematical model used for computation is abstract in that it is not simply a rigorous computation for a composite medium of some idealized geometry, although the computation contains individual steps which are just that. Both the solid part and pore space are represented by ellipsoidal or spherical 'grains' or 'pores' of various sizes and shapes. The strain of each grain, caused by external forces applied to the medium, is calculated in a self-consistent imbedding (SCI) approximation, which replaces the true surrounding of any given grain or pore by an isotropic medium defined by the effective moduli to be computed. The ellipsoidal nature of the shapes allows us to use Eshelby's theoretical treatment of a single ellipsoidal inclusion in an infiinte homogeneous medium. Results are compared with the literature, and discrepancies are found with all published accounts of this problem. Deviations from the work of Wu, of Walsh, and of O'Connell and Budiansky are attributed to a substitution made by these authors which though an identity for the exact quantities involved, is only approximate in the SCI calculation. This reduces the validity of the equations to first-order effects only. Differences with the results of Kuster and Toksoez are attributed to the fact that the computation of these authors is not self-consistent in the sense used here. A result seems to be the stiffening of the medium as if the pores are held apart. For spherical grains and pores, their calculated moduli are those given by the Hashin-Shtrikman upper bounds. Our calculation reproduces, in the case of spheres, an early result of Budiansky. An additional feature of our work is that the algebra is simpler than in earlier work. We also incorporate into the theory the possibility that fluid-filled pores are interconnected

  10. Thermodynamically Consistent Algorithms for the Solution of Phase-Field Models

    KAUST Repository

    Vignal, Philippe

    2016-01-01

    of thermodynamically consistent algorithms for time integration of phase-field models. The first part of this thesis focuses on an energy-stable numerical strategy developed for the phase-field crystal equation. This model was put forward to model microstructure

  11. A CVAR scenario for a standard monetary model using theory-consistent expectations

    DEFF Research Database (Denmark)

    Juselius, Katarina

    2017-01-01

    A theory-consistent CVAR scenario describes a set of testable regularities capturing basic assumptions of the theoretical model. Using this concept, the paper considers a standard model for exchange rate determination and shows that all assumptions about the model's shock structure and steady...

  12. Developing descriptors to predict mechanical properties of nanotubes.

    Science.gov (United States)

    Borders, Tammie L; Fonseca, Alexandre F; Zhang, Hengji; Cho, Kyeongjae; Rusinko, Andrew

    2013-04-22

    Descriptors and quantitative structure property relationships (QSPR) were investigated for mechanical property prediction of carbon nanotubes (CNTs). 78 molecular dynamics (MD) simulations were carried out, and 20 descriptors were calculated to build quantitative structure property relationships (QSPRs) for Young's modulus and Poisson's ratio in two separate analyses: vacancy only and vacancy plus methyl functionalization. In the first analysis, C(N2)/C(T) (number of non-sp2 hybridized carbons per the total carbons) and chiral angle were identified as critical descriptors for both Young's modulus and Poisson's ratio. Further analysis and literature findings indicate the effect of chiral angle is negligible at larger CNT radii for both properties. Raman spectroscopy can be used to measure C(N2)/C(T), providing a direct link between experimental and computational results. Poisson's ratio approaches two different limiting values as CNT radii increases: 0.23-0.25 for chiral and armchair CNTs and 0.10 for zigzag CNTs (surface defects <3%). In the second analysis, the critical descriptors were C(N2)/C(T), chiral angle, and M(N)/C(T) (number of methyl groups per total carbons). These results imply new types of defects can be represented as a new descriptor in QSPR models. Finally, results are qualified and quantified against experimental data.

  13. Behavioral Consistency of C and Verilog Programs Using Bounded Model Checking

    National Research Council Canada - National Science Library

    Clarke, Edmund; Kroening, Daniel; Yorav, Karen

    2003-01-01

    .... We describe experimental results on various reactive present an algorithm that checks behavioral consistency between an ANSI-C program and a circuit given in Verilog using Bounded Model Checking...

  14. Consistency, Verification, and Validation of Turbulence Models for Reynolds-Averaged Navier-Stokes Applications

    Science.gov (United States)

    Rumsey, Christopher L.

    2009-01-01

    In current practice, it is often difficult to draw firm conclusions about turbulence model accuracy when performing multi-code CFD studies ostensibly using the same model because of inconsistencies in model formulation or implementation in different codes. This paper describes an effort to improve the consistency, verification, and validation of turbulence models within the aerospace community through a website database of verification and validation cases. Some of the variants of two widely-used turbulence models are described, and two independent computer codes (one structured and one unstructured) are used in conjunction with two specific versions of these models to demonstrate consistency with grid refinement for several representative problems. Naming conventions, implementation consistency, and thorough grid resolution studies are key factors necessary for success.

  15. Self-consistent one-gluon exchange in soliton bag models

    International Nuclear Information System (INIS)

    Dodd, L.R.; Adelaide Univ.; Williams, A.G.

    1988-01-01

    The treatment of soliton bag models as two-point boundary value problems is extended to include self-consistent one-gluon exchange interactions. The colour-magnetic contribution to the nucleon-delta mass splitting is calculated self-consistently in the mean-field, one-gluon-exchange approximation for the Friedberg-Lee and Nielsen-Patkos models. Small glueball mass parameters (m GB ∝ 500 MeV) are favoured. Comparisons with previous calculations are made. (orig.)

  16. Lagrangian descriptors of driven chemical reaction manifolds.

    Science.gov (United States)

    Craven, Galen T; Junginger, Andrej; Hernandez, Rigoberto

    2017-08-01

    The persistence of a transition state structure in systems driven by time-dependent environments allows the application of modern reaction rate theories to solution-phase and nonequilibrium chemical reactions. However, identifying this structure is problematic in driven systems and has been limited by theories built on series expansion about a saddle point. Recently, it has been shown that to obtain formally exact rates for reactions in thermal environments, a transition state trajectory must be constructed. Here, using optimized Lagrangian descriptors [G. T. Craven and R. Hernandez, Phys. Rev. Lett. 115, 148301 (2015)PRLTAO0031-900710.1103/PhysRevLett.115.148301], we obtain this so-called distinguished trajectory and the associated moving reaction manifolds on model energy surfaces subject to various driving and dissipative conditions. In particular, we demonstrate that this is exact for harmonic barriers in one dimension and this verification gives impetus to the application of Lagrangian descriptor-based methods in diverse classes of chemical reactions. The development of these objects is paramount in the theory of reaction dynamics as the transition state structure and its underlying network of manifolds directly dictate reactivity and selectivity.

  17. A “loop” shape descriptor and its application to automated segmentation of airways from CT scans

    Energy Technology Data Exchange (ETDEWEB)

    Pu, Jiantao [Department of Radiology, First Affiliated Hospital of Medical College, Xi’an Jiaotong University, Shaanxi 710061, People’s Republic of China, and Departments of Radiology and Bioengineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15213 (United States); Jin, Chenwang, E-mail: jcw76@163.com; Yu, Nan; Qian, Yongqiang; Guo, Youmin [Department of Radiology, First Affiliated Hospital of Medical College, Xi’an Jiaotong University, Shaanxi 710061 (China); Wang, Xiaohua [Third Affiliated Hospital, Peking University, Beijing, People’s Republic of China, 100029 (China); Meng, Xin [Department of Radiology, University of Pittsburgh, Pittsburgh, Pennsylvania 15213 (United States)

    2015-06-15

    Purpose: A novel shape descriptor is presented to aid an automated identification of the airways depicted on computed tomography (CT) images. Methods: Instead of simplifying the tubular characteristic of the airways as an ideal mathematical cylindrical or circular shape, the proposed “loop” shape descriptor exploits the fact that the cross sections of any tubular structure (regardless of its regularity) always appear as a loop. In implementation, the authors first reconstruct the anatomical structures in volumetric CT as a three-dimensional surface model using the classical marching cubes algorithm. Then, the loop descriptor is applied to locate the airways with a concave loop cross section. To deal with the variation of the airway walls in density as depicted on CT images, a multiple threshold strategy is proposed. A publicly available chest CT database consisting of 20 CT scans, which was designed specifically for evaluating an airway segmentation algorithm, was used for quantitative performance assessment. Measures, including length, branch count, and generations, were computed under the aid of a skeletonization operation. Results: For the test dataset, the airway length ranged from 64.6 to 429.8 cm, the generation ranged from 7 to 11, and the branch number ranged from 48 to 312. These results were comparable to the performance of the state-of-the-art algorithms validated on the same dataset. Conclusions: The authors’ quantitative experiment demonstrated the feasibility and reliability of the developed shape descriptor in identifying lung airways.

  18. Simple idea to generate fragment and pharmacophore descriptors and their implications in chemical informatics.

    Science.gov (United States)

    Catana, Cornel

    2009-03-01

    Using a well-defined set of fragments/pharmacophores, a new methodology to calculate fragment/ pharmacophore descriptors for any molecule onto which at least one fragment/pharmacophore can be mapped is presented. To each fragment/pharmacophore present in a molecule, we attach a descriptor that is calculated by identifying the molecule's atoms onto which it maps and summing over its constituent atomic descriptors. The attached descriptors are named C-fragment/pharmacophore descriptors, and this methodology can be applied to any descriptors defined at the atomic level, such as the partition coefficient, molar refractivity, electrotopological state, etc. By using this methodology, the same fragment/pharmacophore can be shown to have different values in different molecules resulting in better discrimination power. As we know, fragment and pharmacophore fingerprints have a lot of applications in chemical informatics. This study has attempted to find the impact of replacing the traditional value of "1" in a fingerprint with real numbers derived form C-fragment/pharmacophore descriptors. One way to do this is to assess the utility of C-fragment/ pharmacophore descriptors in modeling different end points. Here, we exemplify with data from CYP and hERG. The fact that, in many cases, the obtained models were fairly successful and C-fragment descriptors were ranked among the top ones supports the idea that they play an important role in correlation. When we modeled hERG with C-pharmacophore descriptors, however, the model performances decreased slightly, and we attribute this, mainly to the fact that there is no technique capable of handling multiple instances (states). We hope this will open new research, especially in the emerging field of machine learning. Further research is needed to see the impact of C-fragment/pharmacophore descriptors in similarity/dissimilarity applications.

  19. Self-consistent assessment of Englert-Schwinger model on atomic properties

    Science.gov (United States)

    Lehtomäki, Jouko; Lopez-Acevedo, Olga

    2017-12-01

    Our manuscript investigates a self-consistent solution of the statistical atom model proposed by Berthold-Georg Englert and Julian Schwinger (the ES model) and benchmarks it against atomic Kohn-Sham and two orbital-free models of the Thomas-Fermi-Dirac (TFD)-λvW family. Results show that the ES model generally offers the same accuracy as the well-known TFD-1/5 vW model; however, the ES model corrects the failure in the Pauli potential near-nucleus region. We also point to the inability of describing low-Z atoms as the foremost concern in improving the present model.

  20. Adjoint-consistent formulations of slip models for coupled electroosmotic flow systems

    KAUST Repository

    Garg, Vikram V

    2014-09-27

    Background Models based on the Helmholtz `slip\\' approximation are often used for the simulation of electroosmotic flows. The objectives of this paper are to construct adjoint-consistent formulations of such models, and to develop adjoint-based numerical tools for adaptive mesh refinement and parameter sensitivity analysis. Methods We show that the direct formulation of the `slip\\' model is adjoint inconsistent, and leads to an ill-posed adjoint problem. We propose a modified formulation of the coupled `slip\\' model, which is shown to be well-posed, and therefore automatically adjoint-consistent. Results Numerical examples are presented to illustrate the computation and use of the adjoint solution in two-dimensional microfluidics problems. Conclusions An adjoint-consistent formulation for Helmholtz `slip\\' models of electroosmotic flows has been proposed. This formulation provides adjoint solutions that can be reliably used for mesh refinement and sensitivity analysis.

  1. Requirements for UML and OWL Integration Tool for User Data Consistency Modeling and Testing

    DEFF Research Database (Denmark)

    Nytun, J. P.; Jensen, Christian Søndergaard; Oleshchuk, V. A.

    2003-01-01

    The amount of data available on the Internet is continuously increasing, consequentially there is a growing need for tools that help to analyse the data. Testing of consistency among data received from different sources is made difficult by the number of different languages and schemas being used....... In this paper we analyze requirements for a tool that support integration of UML models and ontologies written in languages like the W3C Web Ontology Language (OWL). The tool can be used in the following way: after loading two legacy models into the tool, the tool user connects them by inserting modeling......, an important part of this technique is attaching of OCL expressions to special boolean class attributes that we call consistency attributes. The resulting integration model can be used for automatic consistency testing of two instances of the legacy models by automatically instantiate the whole integration...

  2. Innovative design method of automobile profile based on Fourier descriptor

    Science.gov (United States)

    Gao, Shuyong; Fu, Chaoxing; Xia, Fan; Shen, Wei

    2017-10-01

    Aiming at the innovation of the contours of automobile side, this paper presents an innovative design method of vehicle side profile based on Fourier descriptor. The design flow of this design method is: pre-processing, coordinate extraction, standardization, discrete Fourier transform, simplified Fourier descriptor, exchange descriptor innovation, inverse Fourier transform to get the outline of innovative design. Innovative concepts of the innovative methods of gene exchange among species and the innovative methods of gene exchange among different species are presented, and the contours of the innovative design are obtained separately. A three-dimensional model of a car is obtained by referring to the profile curve which is obtained by exchanging xenogeneic genes. The feasibility of the method proposed in this paper is verified by various aspects.

  3. Descriptors of server capabilities in China

    DEFF Research Database (Denmark)

    Adeyemi, Oluseyi; Slepniov, Dmitrij; Wæhrens, Brian Vejrum

    are relevant to determine subsidiary roles and as an indication of the capabilities required. These descriptors are identified through extensive literature review and validated by case studies of two Danish multinational companies subsidiaries operating in China. They provided the empirical basis......China with the huge market potential it possesses is an important issue for subsidiaries of western multinational companies. The objective of this paper is therefore to strengthen researchers’ and practitioners’ perspectives on what are the descriptors of server capabilities. The descriptors...

  4. Estimating long-term volatility parameters for market-consistent models

    African Journals Online (AJOL)

    Contemporary actuarial and accounting practices (APN 110 in the South African context) require the use of market-consistent models for the valuation of embedded investment derivatives. These models have to be calibrated with accurate and up-to-date market data. Arguably, the most important variable in the valuation of ...

  5. New geometric design consistency model based on operating speed profiles for road safety evaluation.

    Science.gov (United States)

    Camacho-Torregrosa, Francisco J; Pérez-Zuriaga, Ana M; Campoy-Ungría, J Manuel; García-García, Alfredo

    2013-12-01

    To assist in the on-going effort to reduce road fatalities as much as possible, this paper presents a new methodology to evaluate road safety in both the design and redesign stages of two-lane rural highways. This methodology is based on the analysis of road geometric design consistency, a value which will be a surrogate measure of the safety level of the two-lane rural road segment. The consistency model presented in this paper is based on the consideration of continuous operating speed profiles. The models used for their construction were obtained by using an innovative GPS-data collection method that is based on continuous operating speed profiles recorded from individual drivers. This new methodology allowed the researchers to observe the actual behavior of drivers and to develop more accurate operating speed models than was previously possible with spot-speed data collection, thereby enabling a more accurate approximation to the real phenomenon and thus a better consistency measurement. Operating speed profiles were built for 33 Spanish two-lane rural road segments, and several consistency measurements based on the global and local operating speed were checked. The final consistency model takes into account not only the global dispersion of the operating speed, but also some indexes that consider both local speed decelerations and speeds over posted speeds as well. For the development of the consistency model, the crash frequency for each study site was considered, which allowed estimating the number of crashes on a road segment by means of the calculation of its geometric design consistency. Consequently, the presented consistency evaluation method is a promising innovative tool that can be used as a surrogate measure to estimate the safety of a road segment. Copyright © 2012 Elsevier Ltd. All rights reserved.

  6. Self-consistent model calculations of the ordered S-matrix and the cylinder correction

    International Nuclear Information System (INIS)

    Millan, J.

    1977-11-01

    The multiperipheral ordered bootstrap of Rosenzweig and Veneziano is studied by using dual triple Regge couplings exhibiting the required threshold behavior. In the interval -0.5 less than or equal to t less than or equal to 0.8 GeV 2 self-consistent reggeon couplings and propagators are obtained for values of Regge slopes and intercepts consistent with the physical values for the leading natural-parity Regge trajectories. Cylinder effects on planar pole positions and couplings are calculated. By use of an unsymmetrical planar π--rho reggeon loop model, self-consistent solutions are obtained for the unnatural-parity mesons in the interval -0.5 less than or equal to t less than or equal to 0.6 GeV 2 . The effects of other Regge poles being neglected, the model gives a value of the π--eta splitting consistent with experiment. 24 figures, 1 table, 25 references

  7. Precommitted Investment Strategy versus Time-Consistent Investment Strategy for a General Risk Model with Diffusion

    Directory of Open Access Journals (Sweden)

    Lidong Zhang

    2014-01-01

    Full Text Available We mainly study a general risk model and investigate the precommitted strategy and the time-consistent strategy under mean-variance criterion, respectively. A lagrange method is proposed to derive the precommitted investment strategy. Meanwhile from the game theoretical perspective, we find the time-consistent investment strategy by solving the extended Hamilton-Jacobi-Bellman equations. By comparing the precommitted strategy with the time-consistent strategy, we find that the company under the time-consistent strategy has to give up the better current utility in order to keep a consistent satisfaction over the whole time horizon. Furthermore, we theoretically and numerically provide the effect of the parameters on these two optimal strategies and the corresponding value functions.

  8. Estimation of the volume of distribution of some pharmacologically important compounds from their structural descriptor

    Directory of Open Access Journals (Sweden)

    MOHAMMAD H. FATEMI

    2011-07-01

    Full Text Available Quantitative structure–activity relationship (QSAR approaches were used to estimate the volume of distribution (Vd using an artificial neural network (ANN. The data set consisted of the volume of distribution of 129 pharmacologically important compounds, i.e., benzodiazepines, barbiturates, nonsteroidal anti-inflammatory drugs (NSAIDs, tricyclic anti-depressants and some antibiotics, such as betalactams, tetracyclines and quinolones. The descriptors, which were selected by stepwise variable selection methods, were: the Moriguchi octanol–water partition coefficient; the 3D-MoRSE-signal 30, weighted by atomic van der Waals volumes; the fragment-based polar surface area; the d COMMA2 value, weighted by atomic masses; the Geary autocorrelation, weighted by the atomic Sanderson electronegativities; the 3D-MoRSE – signal 02, weighted by atomic masses, and the Geary autocorrelation – lag 5, weighted by the atomic van der Waals volumes. These descriptors were used as inputs for developing multiple linear regressions (MLR and artificial neural network models as linear and non-linear feature mapping techniques, respectively. The standard errors in the estimation of Vd by the MLR model were: 0.104, 0.103 and 0.076 and for the ANN model: 0.029, 0.087 and 0.082 for the training, internal and external validation test, respectively. The robustness of these models were also evaluated by the leave-5-out cross validation procedure, that gives the statistics Q2 = 0.72 for the MLR model and Q2 = 0.82 for the ANN model. Moreover, the results of the Y-randomization test revealed that there were no chance correlations among the data matrix. In conclusion, the results of this study indicate the applicability of the estimation of the Vd value of drugs from their structural molecular descriptors. Furthermore, the statistics of the developed models indicate the superiority of the ANN over the MLR model.

  9. A non-parametric consistency test of the ΛCDM model with Planck CMB data

    Energy Technology Data Exchange (ETDEWEB)

    Aghamousa, Amir; Shafieloo, Arman [Korea Astronomy and Space Science Institute, Daejeon 305-348 (Korea, Republic of); Hamann, Jan, E-mail: amir@aghamousa.com, E-mail: jan.hamann@unsw.edu.au, E-mail: shafieloo@kasi.re.kr [School of Physics, The University of New South Wales, Sydney NSW 2052 (Australia)

    2017-09-01

    Non-parametric reconstruction methods, such as Gaussian process (GP) regression, provide a model-independent way of estimating an underlying function and its uncertainty from noisy data. We demonstrate how GP-reconstruction can be used as a consistency test between a given data set and a specific model by looking for structures in the residuals of the data with respect to the model's best-fit. Applying this formalism to the Planck temperature and polarisation power spectrum measurements, we test their global consistency with the predictions of the base ΛCDM model. Our results do not show any serious inconsistencies, lending further support to the interpretation of the base ΛCDM model as cosmology's gold standard.

  10. Development of a Model for Dynamic Recrystallization Consistent with the Second Derivative Criterion

    Directory of Open Access Journals (Sweden)

    Muhammad Imran

    2017-11-01

    Full Text Available Dynamic recrystallization (DRX processes are widely used in industrial hot working operations, not only to keep the forming forces low but also to control the microstructure and final properties of the workpiece. According to the second derivative criterion (SDC by Poliak and Jonas, the onset of DRX can be detected from an inflection point in the strain-hardening rate as a function of flow stress. Various models are available that can predict the evolution of flow stress from incipient plastic flow up to steady-state deformation in the presence of DRX. Some of these models have been implemented into finite element codes and are widely used for the design of metal forming processes, but their consistency with the SDC has not been investigated. This work identifies three sources of inconsistencies that models for DRX may exhibit. For a consistent modeling of the DRX kinetics, a new strain-hardening model for the hardening stages III to IV is proposed and combined with consistent recrystallization kinetics. The model is devised in the Kocks-Mecking space based on characteristic transition in the strain-hardening rate. A linear variation of the transition and inflection points is observed for alloy 800H at all tested temperatures and strain rates. The comparison of experimental and model results shows that the model is able to follow the course of the strain-hardening rate very precisely, such that highly accurate flow stress predictions are obtained.

  11. Self-consistent atmosphere modeling with cloud formation for low-mass stars and exoplanets

    Science.gov (United States)

    Juncher, Diana; Jørgensen, Uffe G.; Helling, Christiane

    2017-12-01

    Context. Low-mass stars and extrasolar planets have ultra-cool atmospheres where a rich chemistry occurs and clouds form. The increasing amount of spectroscopic observations for extrasolar planets requires self-consistent model atmosphere simulations to consistently include the formation processes that determine cloud formation and their feedback onto the atmosphere. Aims: Our aim is to complement the MARCS model atmosphere suit with simulations applicable to low-mass stars and exoplanets in preparation of E-ELT, JWST, PLATO and other upcoming facilities. Methods: The MARCS code calculates stellar atmosphere models, providing self-consistent solutions of the radiative transfer and the atmospheric structure and chemistry. We combine MARCS with a kinetic model that describes cloud formation in ultra-cool atmospheres (seed formation, growth/evaporation, gravitational settling, convective mixing, element depletion). Results: We present a small grid of self-consistently calculated atmosphere models for Teff = 2000-3000 K with solar initial abundances and log (g) = 4.5. Cloud formation in stellar and sub-stellar atmospheres appears for Teff day-night energy transport and no temperature inversion.

  12. A consistency assessment of coupled cohesive zone models for mixed-mode debonding problems

    Directory of Open Access Journals (Sweden)

    R. Dimitri

    2014-07-01

    Full Text Available Due to their simplicity, cohesive zone models (CZMs are very attractive to describe mixed-mode failure and debonding processes of materials and interfaces. Although a large number of coupled CZMs have been proposed, and despite the extensive related literature, little attention has been devoted to ensuring the consistency of these models for mixed-mode conditions, primarily in a thermodynamical sense. A lack of consistency may affect the local or global response of a mechanical system. This contribution deals with the consistency check for some widely used exponential and bilinear mixed-mode CZMs. The coupling effect on stresses and energy dissipation is first investigated and the path-dependance of the mixed-mode debonding work of separation is analitically evaluated. Analytical predictions are also compared with results from numerical implementations, where the interface is described with zero-thickness contact elements. A node-to-segment strategy is here adopted, which incorporates decohesion and contact within a unified framework. A new thermodynamically consistent mixed-mode CZ model based on a reformulation of the Xu-Needleman model as modified by van den Bosch et al. is finally proposed and derived by applying the Coleman and Noll procedure in accordance with the second law of thermodynamics. The model holds monolithically for loading and unloading processes, as well as for decohesion and contact, and its performance is demonstrated through suitable examples.

  13. Color descriptors for object category recognition

    NARCIS (Netherlands)

    van de Sande, K.E.A.; Gevers, T.; Snoek, C.G.M.

    2008-01-01

    Category recognition is important to access visual information on the level of objects. A common approach is to compute image descriptors first and then to apply machine learning to achieve category recognition from annotated examples. As a consequence, the choice of image descriptors is of great

  14. Towards an Information Model of Consistency Maintenance in Distributed Interactive Applications

    Directory of Open Access Journals (Sweden)

    Xin Zhang

    2008-01-01

    Full Text Available A novel framework to model and explore predictive contract mechanisms in distributed interactive applications (DIAs using information theory is proposed. In our model, the entity state update scheme is modelled as an information generation, encoding, and reconstruction process. Such a perspective facilitates a quantitative measurement of state fidelity loss as a result of the distribution protocol. Results from an experimental study on a first-person shooter game are used to illustrate the utility of this measurement process. We contend that our proposed model is a starting point to reframe and analyse consistency maintenance in DIAs as a problem in distributed interactive media compression.

  15. Precommitted Investment Strategy versus Time-Consistent Investment Strategy for a Dual Risk Model

    Directory of Open Access Journals (Sweden)

    Lidong Zhang

    2014-01-01

    Full Text Available We are concerned with optimal investment strategy for a dual risk model. We assume that the company can invest into a risk-free asset and a risky asset. Short-selling and borrowing money are allowed. Due to lack of iterated-expectation property, the Bellman Optimization Principle does not hold. Thus we investigate the precommitted strategy and time-consistent strategy, respectively. We take three steps to derive the precommitted investment strategy. Furthermore, the time-consistent investment strategy is also obtained by solving the extended Hamilton-Jacobi-Bellman equations. We compare the precommitted strategy with time-consistent strategy and find that these different strategies have different advantages: the former can make value function maximized at the original time t=0 and the latter strategy is time-consistent for the whole time horizon. Finally, numerical analysis is presented for our results.

  16. "A Simplified 'Benchmark” Stock-flow Consistent (SFC) Post-Keynesian Growth Model"

    OpenAIRE

    Claudio H. Dos Santos; Gennaro Zezza

    2007-01-01

    Despite being arguably one of the most active areas of research in heterodox macroeconomics, the study of the dynamic properties of stock-flow consistent (SFC) growth models of financially sophisticated economies is still in its early stages. This paper attempts to offer a contribution to this line of research by presenting a simplified Post-Keynesian SFC growth model with well-defined dynamic properties, and using it to shed light on the merits and limitations of the current heterodox SFC li...

  17. Self consistent MHD modeling of the solar wind from coronal holes with distinct geometries

    Science.gov (United States)

    Stewart, G. A.; Bravo, S.

    1995-01-01

    Utilizing an iterative scheme, a self-consistent axisymmetric MHD model for the solar wind has been developed. We use this model to evaluate the properties of the solar wind issuing from the open polar coronal hole regions of the Sun, during solar minimum. We explore the variation of solar wind parameters across the extent of the hole and we investigate how these variations are affected by the geometry of the hole and the strength of the field at the coronal base.

  18. Covariance descriptor fusion for target detection

    Science.gov (United States)

    Cukur, Huseyin; Binol, Hamidullah; Bal, Abdullah; Yavuz, Fatih

    2016-05-01

    Target detection is one of the most important topics for military or civilian applications. In order to address such detection tasks, hyperspectral imaging sensors provide useful images data containing both spatial and spectral information. Target detection has various challenging scenarios for hyperspectral images. To overcome these challenges, covariance descriptor presents many advantages. Detection capability of the conventional covariance descriptor technique can be improved by fusion methods. In this paper, hyperspectral bands are clustered according to inter-bands correlation. Target detection is then realized by fusion of covariance descriptor results based on the band clusters. The proposed combination technique is denoted Covariance Descriptor Fusion (CDF). The efficiency of the CDF is evaluated by applying to hyperspectral imagery to detect man-made objects. The obtained results show that the CDF presents better performance than the conventional covariance descriptor.

  19. Surface Area Distribution Descriptor for object matching

    Directory of Open Access Journals (Sweden)

    Mohamed F. Gafar

    2010-07-01

    Full Text Available Matching 3D objects by their similarity is a fundamental problem in computer vision, computer graphics and many other fields. The main challenge in object matching is to find a suitable shape representation that can be used to accurately and quickly discriminate between similar and dissimilar shapes. In this paper we present a new volumetric descriptor to represent 3D objects. The proposed descriptor is used to match objects under rigid transformations including uniform scaling. The descriptor represents the object by dividing it into shells, acquiring the area distribution of the object through those shells. The computed areas are normalised to make the descriptor scale-invariant in addition to rotation and translation invariant. The effectiveness and stability of the proposed descriptor to noise and variant sampling density as well as the effectiveness of the similarity measures are analysed and demonstrated through experimental results.

  20. A pedestal temperature model with self-consistent calculation of safety factor and magnetic shear

    International Nuclear Information System (INIS)

    Onjun, T; Siriburanon, T; Onjun, O

    2008-01-01

    A pedestal model based on theory-motivated models for the pedestal width and the pedestal pressure gradient is developed for the temperature at the top of the H-mode pedestal. The pedestal width model based on magnetic shear and flow shear stabilization is used in this study, where the pedestal pressure gradient is assumed to be limited by first stability of infinite n ballooning mode instability. This pedestal model is implemented in the 1.5D BALDUR integrated predictive modeling code, where the safety factor and magnetic shear are solved self-consistently in both core and pedestal regions. With the self-consistently approach for calculating safety factor and magnetic shear, the effect of bootstrap current can be correctly included in the pedestal model. The pedestal model is used to provide the boundary conditions in the simulations and the Multi-mode core transport model is used to describe the core transport. This new integrated modeling procedure of the BALDUR code is used to predict the temperature and density profiles of 26 H-mode discharges. Simulations are carried out for 13 discharges in the Joint European Torus and 13 discharges in the DIII-D tokamak. The average root-mean-square deviation between experimental data and the predicted profiles of the temperature and the density, normalized by their central values, is found to be about 14%

  1. Self-consistent approximation for muffin-tin models of random substitutional alloys with environmental disorder

    International Nuclear Information System (INIS)

    Kaplan, T.; Gray, L.J.

    1984-01-01

    The self-consistent approximation of Kaplan, Leath, Gray, and Diehl is applied to models for substitutional random alloys with muffin-tin potentials. The particular advantage of this approximation is that, in addition to including cluster scattering, the muffin-tin potentials in the alloy can depend on the occupation of the surrounding sites (i.e., environmental disorder is included)

  2. A new self-consistent model for thermodynamics of binary solutions

    Czech Academy of Sciences Publication Activity Database

    Svoboda, Jiří; Shan, Y. V.; Fischer, F. D.

    2015-01-01

    Roč. 108, NOV (2015), s. 27-30 ISSN 1359-6462 R&D Projects: GA ČR(CZ) GA14-24252S Institutional support: RVO:68081723 Keywords : Thermodynamics * Analytical methods * CALPHAD * Phase diagram * Self-consistent model Subject RIV: BJ - Thermodynamics Impact factor: 3.305, year: 2015

  3. Comment on self-consistent model of black hole formation and evaporation

    International Nuclear Information System (INIS)

    Ho, Pei-Ming

    2015-01-01

    In an earlier work, Kawai et al. proposed a model of black-hole formation and evaporation, in which the geometry of a collapsing shell of null dust is studied, including consistently the back reaction of its Hawking radiation. In this note, we illuminate the implications of their work, focusing on the resolution of the information loss paradox and the problem of the firewall.

  4. Topologically Consistent Models for Efficient Big Geo-Spatio Data Distribution

    Science.gov (United States)

    Jahn, M. W.; Bradley, P. E.; Doori, M. Al; Breunig, M.

    2017-10-01

    Geo-spatio-temporal topology models are likely to become a key concept to check the consistency of 3D (spatial space) and 4D (spatial + temporal space) models for emerging GIS applications such as subsurface reservoir modelling or the simulation of energy and water supply of mega or smart cities. Furthermore, the data management for complex models consisting of big geo-spatial data is a challenge for GIS and geo-database research. General challenges, concepts, and techniques of big geo-spatial data management are presented. In this paper we introduce a sound mathematical approach for a topologically consistent geo-spatio-temporal model based on the concept of the incidence graph. We redesign DB4GeO, our service-based geo-spatio-temporal database architecture, on the way to the parallel management of massive geo-spatial data. Approaches for a new geo-spatio-temporal and object model of DB4GeO meeting the requirements of big geo-spatial data are discussed in detail. Finally, a conclusion and outlook on our future research are given on the way to support the processing of geo-analytics and -simulations in a parallel and distributed system environment.

  5. ICFD modeling of final settlers - developing consistent and effective simulation model structures

    DEFF Research Database (Denmark)

    Plósz, Benedek G.; Guyonvarch, Estelle; Ramin, Elham

    CFD concept. The case of secondary settling tanks (SSTs) is used to demonstrate the methodological steps using the validated CFD model with the hindered-transientcompression settling velocity model by (10). Factor screening and latin hypercube sampling (LSH) are used to degenerate a 2-D axi-symmetrical CFD...... of (i) assessing different density current sub-models; (ii) implementation of a combined flocculation, hindered, transient and compression settling velocity function; and (iii) assessment of modelling the onset of transient and compression settling. Results suggest that the iCFD model developed...... the feed-layer. These scenarios were inspired by literature (1; 2; 9). As for the D0--iCFD model, values of SSRE obtained are below 1 with an average SSRE=0.206. The simulation model thus can predict the solids distribution inside the tank with a satisfactory accuracy. Averaged relative errors of 8.1 %, 3...

  6. Self-consistency in the phonon space of the particle-phonon coupling model

    Science.gov (United States)

    Tselyaev, V.; Lyutorovich, N.; Speth, J.; Reinhard, P.-G.

    2018-04-01

    In the paper the nonlinear generalization of the time blocking approximation (TBA) is presented. The TBA is one of the versions of the extended random-phase approximation (RPA) developed within the Green-function method and the particle-phonon coupling model. In the generalized version of the TBA the self-consistency principle is extended onto the phonon space of the model. The numerical examples show that this nonlinear version of the TBA leads to the convergence of results with respect to enlarging the phonon space of the model.

  7. Consistency maintenance for constraint in role-based access control model

    Institute of Scientific and Technical Information of China (English)

    韩伟力; 陈刚; 尹建伟; 董金祥

    2002-01-01

    Constraint is an important aspect of role-based access control and is sometimes argued to be the principal motivation for role-based access control (RBAC). But so far few authors have discussed consistency maintenance for constraint in RBAC model. Based on researches of constraints among roles and types of inconsistency among constraints, this paper introduces corresponding formal rules, rule-based reasoning and corresponding methods to detect, avoid and resolve these inconsistencies. Finally, the paper introduces briefly the application of consistency maintenance in ZD-PDM, an enterprise-oriented product data management (PDM) system.

  8. Consistency maintenance for constraint in role-based access control model

    Institute of Scientific and Technical Information of China (English)

    韩伟力; 陈刚; 尹建伟; 董金祥

    2002-01-01

    Constraint is an important aspect of role-based access control and is sometimes argued to be the principal motivation for role-based access control (RBAC). But so far'few authors have discussed consistency maintenance for constraint in RBAC model. Based on researches of constraints among roles and types of inconsistency among constraints, this paper introduces correaponding formal rules, rulebased reasoning and corresponding methods to detect, avoid and resolve these inconsistencies. Finally,the paper introduces briefly the application of consistency maintenance in ZD-PDM, an enterprise-ori-ented product data management (PDM) system.

  9. A consistent modelling methodology for secondary settling tanks in wastewater treatment.

    Science.gov (United States)

    Bürger, Raimund; Diehl, Stefan; Nopens, Ingmar

    2011-03-01

    The aim of this contribution is partly to build consensus on a consistent modelling methodology (CMM) of complex real processes in wastewater treatment by combining classical concepts with results from applied mathematics, and partly to apply it to the clarification-thickening process in the secondary settling tank. In the CMM, the real process should be approximated by a mathematical model (process model; ordinary or partial differential equation (ODE or PDE)), which in turn is approximated by a simulation model (numerical method) implemented on a computer. These steps have often not been carried out in a correct way. The secondary settling tank was chosen as a case since this is one of the most complex processes in a wastewater treatment plant and simulation models developed decades ago have no guarantee of satisfying fundamental mathematical and physical properties. Nevertheless, such methods are still used in commercial tools to date. This particularly becomes of interest as the state-of-the-art practice is moving towards plant-wide modelling. Then all submodels interact and errors propagate through the model and severely hamper any calibration effort and, hence, the predictive purpose of the model. The CMM is described by applying it first to a simple conversion process in the biological reactor yielding an ODE solver, and then to the solid-liquid separation in the secondary settling tank, yielding a PDE solver. Time has come to incorporate established mathematical techniques into environmental engineering, and wastewater treatment modelling in particular, and to use proven reliable and consistent simulation models. Copyright © 2011 Elsevier Ltd. All rights reserved.

  10. Genetic Algorithm-Based Model Order Reduction of Aeroservoelastic Systems with Consistant States

    Science.gov (United States)

    Zhu, Jin; Wang, Yi; Pant, Kapil; Suh, Peter M.; Brenner, Martin J.

    2017-01-01

    This paper presents a model order reduction framework to construct linear parameter-varying reduced-order models of flexible aircraft for aeroservoelasticity analysis and control synthesis in broad two-dimensional flight parameter space. Genetic algorithms are used to automatically determine physical states for reduction and to generate reduced-order models at grid points within parameter space while minimizing the trial-and-error process. In addition, balanced truncation for unstable systems is used in conjunction with the congruence transformation technique to achieve locally optimal realization and weak fulfillment of state consistency across the entire parameter space. Therefore, aeroservoelasticity reduced-order models at any flight condition can be obtained simply through model interpolation. The methodology is applied to the pitch-plant model of the X-56A Multi-Use Technology Testbed currently being tested at NASA Armstrong Flight Research Center for flutter suppression and gust load alleviation. The present studies indicate that the reduced-order model with more than 12× reduction in the number of states relative to the original model is able to accurately predict system response among all input-output channels. The genetic-algorithm-guided approach exceeds manual and empirical state selection in terms of efficiency and accuracy. The interpolated aeroservoelasticity reduced order models exhibit smooth pole transition and continuously varying gains along a set of prescribed flight conditions, which verifies consistent state representation obtained by congruence transformation. The present model order reduction framework can be used by control engineers for robust aeroservoelasticity controller synthesis and novel vehicle design.

  11. Detecting consistent patterns of directional adaptation using differential selection codon models.

    Science.gov (United States)

    Parto, Sahar; Lartillot, Nicolas

    2017-06-23

    Phylogenetic codon models are often used to characterize the selective regimes acting on protein-coding sequences. Recent methodological developments have led to models explicitly accounting for the interplay between mutation and selection, by modeling the amino acid fitness landscape along the sequence. However, thus far, most of these models have assumed that the fitness landscape is constant over time. Fluctuations of the fitness landscape may often be random or depend on complex and unknown factors. However, some organisms may be subject to systematic changes in selective pressure, resulting in reproducible molecular adaptations across independent lineages subject to similar conditions. Here, we introduce a codon-based differential selection model, which aims to detect and quantify the fine-grained consistent patterns of adaptation at the protein-coding level, as a function of external conditions experienced by the organism under investigation. The model parameterizes the global mutational pressure, as well as the site- and condition-specific amino acid selective preferences. This phylogenetic model is implemented in a Bayesian MCMC framework. After validation with simulations, we applied our method to a dataset of HIV sequences from patients with known HLA genetic background. Our differential selection model detects and characterizes differentially selected coding positions specifically associated with two different HLA alleles. Our differential selection model is able to identify consistent molecular adaptations as a function of repeated changes in the environment of the organism. These models can be applied to many other problems, ranging from viral adaptation to evolution of life-history strategies in plants or animals.

  12. A thermodynamically consistent model for granular-fluid mixtures considering pore pressure evolution and hypoplastic behavior

    Science.gov (United States)

    Hess, Julian; Wang, Yongqi

    2016-11-01

    A new mixture model for granular-fluid flows, which is thermodynamically consistent with the entropy principle, is presented. The extra pore pressure described by a pressure diffusion equation and the hypoplastic material behavior obeying a transport equation are taken into account. The model is applied to granular-fluid flows, using a closing assumption in conjunction with the dynamic fluid pressure to describe the pressure-like residual unknowns, hereby overcoming previous uncertainties in the modeling process. Besides the thermodynamically consistent modeling, numerical simulations are carried out and demonstrate physically reasonable results, including simple shear flow in order to investigate the vertical distribution of the physical quantities, and a mixture flow down an inclined plane by means of the depth-integrated model. Results presented give insight in the ability of the deduced model to capture the key characteristics of granular-fluid flows. We acknowledge the support of the Deutsche Forschungsgemeinschaft (DFG) for this work within the Project Number WA 2610/3-1.

  13. Toward a consistent modeling framework to assess multi-sectoral climate impacts.

    Science.gov (United States)

    Monier, Erwan; Paltsev, Sergey; Sokolov, Andrei; Chen, Y-H Henry; Gao, Xiang; Ejaz, Qudsia; Couzo, Evan; Schlosser, C Adam; Dutkiewicz, Stephanie; Fant, Charles; Scott, Jeffery; Kicklighter, David; Morris, Jennifer; Jacoby, Henry; Prinn, Ronald; Haigh, Martin

    2018-02-13

    Efforts to estimate the physical and economic impacts of future climate change face substantial challenges. To enrich the currently popular approaches to impact analysis-which involve evaluation of a damage function or multi-model comparisons based on a limited number of standardized scenarios-we propose integrating a geospatially resolved physical representation of impacts into a coupled human-Earth system modeling framework. Large internationally coordinated exercises cannot easily respond to new policy targets and the implementation of standard scenarios across models, institutions and research communities can yield inconsistent estimates. Here, we argue for a shift toward the use of a self-consistent integrated modeling framework to assess climate impacts, and discuss ways the integrated assessment modeling community can move in this direction. We then demonstrate the capabilities of such a modeling framework by conducting a multi-sectoral assessment of climate impacts under a range of consistent and integrated economic and climate scenarios that are responsive to new policies and business expectations.

  14. Consistent constitutive modeling of metallic target penetration using empirical, analytical, and numerical penetration models

    Directory of Open Access Journals (Sweden)

    John (Jack P. Riegel III

    2016-04-01

    Full Text Available Historically, there has been little correlation between the material properties used in (1 empirical formulae, (2 analytical formulations, and (3 numerical models. The various regressions and models may each provide excellent agreement for the depth of penetration into semi-infinite targets. But the input parameters for the empirically based procedures may have little in common with either the analytical model or the numerical model. This paper builds on previous work by Riegel and Anderson (2014 to show how the Effective Flow Stress (EFS strength model, based on empirical data, can be used as the average flow stress in the analytical Walker–Anderson Penetration model (WAPEN (Anderson and Walker, 1991 and how the same value may be utilized as an effective von Mises yield strength in numerical hydrocode simulations to predict the depth of penetration for eroding projectiles at impact velocities in the mechanical response regime of the materials. The method has the benefit of allowing the three techniques (empirical, analytical, and numerical to work in tandem. The empirical method can be used for many shot line calculations, but more advanced analytical or numerical models can be employed when necessary to address specific geometries such as edge effects or layering that are not treated by the simpler methods. Developing complete constitutive relationships for a material can be costly. If the only concern is depth of penetration, such a level of detail may not be required. The effective flow stress can be determined from a small set of depth of penetration experiments in many cases, especially for long penetrators such as the L/D = 10 ones considered here, making it a very practical approach. In the process of performing this effort, the authors considered numerical simulations by other researchers based on the same set of experimental data that the authors used for their empirical and analytical assessment. The goals were to establish a

  15. A semi-nonparametric mixture model for selecting functionally consistent proteins.

    Science.gov (United States)

    Yu, Lianbo; Doerge, Rw

    2010-09-28

    High-throughput technologies have led to a new era of proteomics. Although protein microarray experiments are becoming more common place there are a variety of experimental and statistical issues that have yet to be addressed, and that will carry over to new high-throughput technologies unless they are investigated. One of the largest of these challenges is the selection of functionally consistent proteins. We present a novel semi-nonparametric mixture model for classifying proteins as consistent or inconsistent while controlling the false discovery rate and the false non-discovery rate. The performance of the proposed approach is compared to current methods via simulation under a variety of experimental conditions. We provide a statistical method for selecting functionally consistent proteins in the context of protein microarray experiments, but the proposed semi-nonparametric mixture model method can certainly be generalized to solve other mixture data problems. The main advantage of this approach is that it provides the posterior probability of consistency for each protein.

  16. Model Consistent Pseudo-Observations of Precipitation and Their Use for Bias Correcting Regional Climate Models

    Directory of Open Access Journals (Sweden)

    Peter Berg

    2015-01-01

    Full Text Available Lack of suitable observational data makes bias correction of high space and time resolution regional climate models (RCM problematic. We present a method to construct pseudo-observational precipitation data bymerging a large scale constrained RCMreanalysis downscaling simulation with coarse time and space resolution observations. The large scale constraint synchronizes the inner domain solution to the driving reanalysis model, such that the simulated weather is similar to observations on a monthly time scale. Monthly biases for each single month are corrected to the corresponding month of the observational data, and applied to the finer temporal resolution of the RCM. A low-pass filter is applied to the correction factors to retain the small spatial scale information of the RCM. The method is applied to a 12.5 km RCM simulation and proven successful in producing a reliable pseudo-observational data set. Furthermore, the constructed data set is applied as reference in a quantile mapping bias correction, and is proven skillful in retaining small scale information of the RCM, while still correcting the large scale spatial bias. The proposed method allows bias correction of high resolution model simulations without changing the fine scale spatial features, i.e., retaining the very information required by many impact models.

  17. Self-consistent electronic structure of a model stage-1 graphite acceptor intercalate

    International Nuclear Information System (INIS)

    Campagnoli, G.; Tosatti, E.

    1981-04-01

    A simple but self-consistent LCAO scheme is used to study the π-electronic structure of an idealized stage-1 ordered graphite acceptor intercalate, modeled approximately on C 8 AsF 5 . The resulting non-uniform charge population within the carbon plane, band structure, optical and energy loss properties are discussed and compared with available spectroscopic evidence. The calculated total energy is used to estimate migration energy barriers, and the intercalate vibration mode frequency. (author)

  18. Implicit implementation and consistent tangent modulus of a viscoplastic model for polymers

    OpenAIRE

    ACHOUR, Nadia; CHATZIGEORGIOU, George; MERAGHNI, Fodil; CHEMISKY, Yves; FITOUSSI, Joseph

    2015-01-01

    In this work, the phenomenological viscoplastic DSGZ model (Duan et al., 2001 [13]), developed for glassy or semi-crystalline polymers, is numerically implemented in a three-dimensional framework, following an implicit formulation. The computational methodology is based on the radial return mapping algorithm. This implicit formulation leads to the definition of the consistent tangent modulus which permits the implementation in incremental micromechanical scale transition analysis. The extende...

  19. Self-consistent Dark Matter simplified models with an s-channel scalar mediator

    Energy Technology Data Exchange (ETDEWEB)

    Bell, Nicole F.; Busoni, Giorgio; Sanderson, Isaac W., E-mail: n.bell@unimelb.edu.au, E-mail: giorgio.busoni@unimelb.edu.au, E-mail: isanderson@student.unimelb.edu.au [ARC Centre of Excellence for Particle Physics at the Terascale, School of Physics, The University of Melbourne, Victoria 3010 (Australia)

    2017-03-01

    We examine Simplified Models in which fermionic DM interacts with Standard Model (SM) fermions via the exchange of an s -channel scalar mediator. The single-mediator version of this model is not gauge invariant, and instead we must consider models with two scalar mediators which mix and interfere. The minimal gauge invariant scenario involves the mixing of a new singlet scalar with the Standard Model Higgs boson, and is tightly constrained. We construct two Higgs doublet model (2HDM) extensions of this scenario, where the singlet mixes with the 2nd Higgs doublet. Compared with the one doublet model, this provides greater freedom for the masses and mixing angle of the scalar mediators, and their coupling to SM fermions. We outline constraints on these models, and discuss Yukawa structures that allow enhanced couplings, yet keep potentially dangerous flavour violating processes under control. We examine the direct detection phenomenology of these models, accounting for interference of the scalar mediators, and interference of different quarks in the nucleus. Regions of parameter space consistent with direct detection measurements are determined.

  20. Self-consistent Dark Matter simplified models with an s-channel scalar mediator

    International Nuclear Information System (INIS)

    Bell, Nicole F.; Busoni, Giorgio; Sanderson, Isaac W.

    2017-01-01

    We examine Simplified Models in which fermionic DM interacts with Standard Model (SM) fermions via the exchange of an s -channel scalar mediator. The single-mediator version of this model is not gauge invariant, and instead we must consider models with two scalar mediators which mix and interfere. The minimal gauge invariant scenario involves the mixing of a new singlet scalar with the Standard Model Higgs boson, and is tightly constrained. We construct two Higgs doublet model (2HDM) extensions of this scenario, where the singlet mixes with the 2nd Higgs doublet. Compared with the one doublet model, this provides greater freedom for the masses and mixing angle of the scalar mediators, and their coupling to SM fermions. We outline constraints on these models, and discuss Yukawa structures that allow enhanced couplings, yet keep potentially dangerous flavour violating processes under control. We examine the direct detection phenomenology of these models, accounting for interference of the scalar mediators, and interference of different quarks in the nucleus. Regions of parameter space consistent with direct detection measurements are determined.

  1. Consistent robustness analysis (CRA) identifies biologically relevant properties of regulatory network models.

    Science.gov (United States)

    Saithong, Treenut; Painter, Kevin J; Millar, Andrew J

    2010-12-16

    A number of studies have previously demonstrated that "goodness of fit" is insufficient in reliably classifying the credibility of a biological model. Robustness and/or sensitivity analysis is commonly employed as a secondary method for evaluating the suitability of a particular model. The results of such analyses invariably depend on the particular parameter set tested, yet many parameter values for biological models are uncertain. Here, we propose a novel robustness analysis that aims to determine the "common robustness" of the model with multiple, biologically plausible parameter sets, rather than the local robustness for a particular parameter set. Our method is applied to two published models of the Arabidopsis circadian clock (the one-loop [1] and two-loop [2] models). The results reinforce current findings suggesting the greater reliability of the two-loop model and pinpoint the crucial role of TOC1 in the circadian network. Consistent Robustness Analysis can indicate both the relative plausibility of different models and also the critical components and processes controlling each model.

  2. A Theoretically Consistent Framework for Modelling Lagrangian Particle Deposition in Plant Canopies

    Science.gov (United States)

    Bailey, Brian N.; Stoll, Rob; Pardyjak, Eric R.

    2018-06-01

    We present a theoretically consistent framework for modelling Lagrangian particle deposition in plant canopies. The primary focus is on describing the probability of particles encountering canopy elements (i.e., potential deposition), and provides a consistent means for including the effects of imperfect deposition through any appropriate sub-model for deposition efficiency. Some aspects of the framework draw upon an analogy to radiation propagation through a turbid medium with which to develop model theory. The present method is compared against one of the most commonly used heuristic Lagrangian frameworks, namely that originally developed by Legg and Powell (Agricultural Meteorology, 1979, Vol. 20, 47-67), which is shown to be theoretically inconsistent. A recommendation is made to discontinue the use of this heuristic approach in favour of the theoretically consistent framework developed herein, which is no more difficult to apply under equivalent assumptions. The proposed framework has the additional advantage that it can be applied to arbitrary canopy geometries given readily measurable parameters describing vegetation structure.

  3. Alfven-wave particle interaction in finite-dimensional self-consistent field model

    International Nuclear Information System (INIS)

    Padhye, N.; Horton, W.

    1998-01-01

    A low-dimensional Hamiltonian model is derived for the acceleration of ions in finite amplitude Alfven waves in a finite pressure plasma sheet. The reduced low-dimensional wave-particle Hamiltonian is useful for describing the reaction of the accelerated ions on the wave amplitudes and phases through the self-consistent fields within the envelope approximation. As an example, the authors show for a single Alfven wave in the central plasma sheet of the Earth's geotail, modeled by the linear pinch geometry called the Harris sheet, the time variation of the wave amplitude during the acceleration of fast protons

  4. Interstellar turbulence model : A self-consistent coupling of plasma and neutral fluids

    International Nuclear Information System (INIS)

    Shaikh, Dastgeer; Zank, Gary P.; Pogorelov, Nikolai

    2006-01-01

    We present results of a preliminary investigation of interstellar turbulence based on a self-consistent two-dimensional fluid simulation model. Our model describes a partially ionized magnetofluid interstellar medium (ISM) that couples a neutral hydrogen fluid to a plasma through charge exchange interactions and assumes that the ISM turbulent correlation scales are much bigger than the shock characteristic length-scales, but smaller than the charge exchange mean free path length-scales. The shocks have no influence on the ISM turbulent fluctuations. We find that nonlinear interactions in coupled plasma-neutral ISM turbulence are influenced substantially by charge exchange processes

  5. Self-consistent nonlinearly polarizable shell-model dynamics for ferroelectric materials

    International Nuclear Information System (INIS)

    Mkam Tchouobiap, S.E.; Kofane, T.C.; Ngabireng, C.M.

    2002-11-01

    We investigate the dynamical properties of the polarizable shellmodel with a symmetric double Morse-type electron-ion interaction in one ionic species. A variational calculation based on the Self-Consistent Einstein Model (SCEM) shows that a theoretical ferroelectric (FE) transition temperature can be derive which demonstrates the presence of a first-order phase transition for the potassium selenate (K 2 SeO 4 ) crystal around Tc 91.5 K. Comparison of the model calculation with the experimental critical temperature yields satisfactory agreement. (author)

  6. Development of a self-consistent lightning NOx simulation in large-scale 3-D models

    Science.gov (United States)

    Luo, Chao; Wang, Yuhang; Koshak, William J.

    2017-03-01

    We seek to develop a self-consistent representation of lightning NOx (LNOx) simulation in a large-scale 3-D model. Lightning flash rates are parameterized functions of meteorological variables related to convection. We examine a suite of such variables and find that convective available potential energy and cloud top height give the best estimates compared to July 2010 observations from ground-based lightning observation networks. Previous models often use lightning NOx vertical profiles derived from cloud-resolving model simulations. An implicit assumption of such an approach is that the postconvection lightning NOx vertical distribution is the same for all deep convection, regardless of geographic location, time of year, or meteorological environment. Detailed observations of the lightning channel segment altitude distribution derived from the NASA Lightning Nitrogen Oxides Model can be used to obtain the LNOx emission profile. Coupling such a profile with model convective transport leads to a more self-consistent lightning distribution compared to using prescribed postconvection profiles. We find that convective redistribution appears to be a more important factor than preconvection LNOx profile selection, providing another reason for linking the strength of convective transport to LNOx distribution.

  7. A consistent modelling methodology for secondary settling tanks: a reliable numerical method.

    Science.gov (United States)

    Bürger, Raimund; Diehl, Stefan; Farås, Sebastian; Nopens, Ingmar; Torfs, Elena

    2013-01-01

    The consistent modelling methodology for secondary settling tanks (SSTs) leads to a partial differential equation (PDE) of nonlinear convection-diffusion type as a one-dimensional model for the solids concentration as a function of depth and time. This PDE includes a flux that depends discontinuously on spatial position modelling hindered settling and bulk flows, a singular source term describing the feed mechanism, a degenerating term accounting for sediment compressibility, and a dispersion term for turbulence. In addition, the solution itself is discontinuous. A consistent, reliable and robust numerical method that properly handles these difficulties is presented. Many constitutive relations for hindered settling, compression and dispersion can be used within the model, allowing the user to switch on and off effects of interest depending on the modelling goal as well as investigate the suitability of certain constitutive expressions. Simulations show the effect of the dispersion term on effluent suspended solids and total sludge mass in the SST. The focus is on correct implementation whereas calibration and validation are not pursued.

  8. Overlap function and Regge cut in a self-consistent multi-Regge model

    International Nuclear Information System (INIS)

    Banerjee, H.; Mallik, S.

    1977-01-01

    A self-consistent multi-Regge model with unit intercept for the input trajectory is presented. Violation of unitarity is avoided in the model by assuming the vanishing of the pomeron-pomeron-hadron vertex, as the mass of either pomeron tends to zero. The model yields an output Regge pole in the inelastic overlap function which for t>0 lies on the r.h.s. of the moving branch point in the complex J-plane, but for t<0 moves to unphysical sheets. The leading Regge-cut contribution to the forward diffraction amplitude can be negative, so that the total cross section predicted by the model attains a limiting value from below

  9. Overlap function and Regge cut in a self-consistent multi-Regge model

    Energy Technology Data Exchange (ETDEWEB)

    Banerjee, H [Saha Inst. of Nuclear Physics, Calcutta (India); Mallik, S [Bern Univ. (Switzerland). Inst. fuer Theoretische Physik

    1977-04-21

    A self-consistent multi-Regge model with unit intercept for the input trajectory is presented. Violation of unitarity is avoided in the model by assuming the vanishing of the pomeron-pomeron-hadron vertex, as the mass of either pomeron tends to zero. The model yields an output Regge pole in the inelastic overlap function which for t>0 lies on the r.h.s. of the moving branch point in the complex J-plane, but for t<0 moves to unphysical sheets. The leading Regge-cut contribution to the forward diffraction amplitude can be negative, so that the total cross section predicted by the model attains a limiting value from below.

  10. An Ice Model That is Consistent with Composite Rheology in GIA Modelling

    Science.gov (United States)

    Huang, P.; Patrick, W.

    2017-12-01

    There are several popular approaches in constructing ice history models. One of them is mainly based on thermo-mechanical ice models with forcing or boundary conditions inferred from paleoclimate data. The second one is mainly based on the observed response of the Earth to glacial loading and unloading, a process called Glacial Isostatic Adjustment or GIA. The third approach is a hybrid version of the first and second approaches. In this presentation, we will follow the second approach which also uses geological data such as ice flow, terminal moraine data and simple ice dynamic for the ice sheet re-construction (Peltier & Andrew 1976). The global ice model ICE-6G (Peltier et al. 2015) and all its predecessors (Tushingham & Peltier 1991, Peltier 1994, 1996, 2004, Lambeck et al. 2014) are constructed this way with the assumption that mantle rheology is linear. However, high temperature creep experiments on mantle rocks show that non-linear creep laws can also operate in the mantle. Since both linear (e.g. diffusion creep) and non-linear (e.g. dislocation) creep laws can operate simultaneously in the mantle, mantle rheology is likely composite, where the total creep is the sum of both linear and onlinear creep. Preliminary GIA studies found that composite rheology can fit regional RSL observations better than that from linear rheology(e.g. van der Wal et al. 2010). The aim of this paper is to construct ice models in Laurentia and Fennoscandia using this second approach, but with composite rheology, so that its predictions can fit GIA observations such as global RSL data, land uplift rate and g-dot simultaneously in addition to geological data and simple ice dynamics. The g-dot or gravity-rate-of-change data is from the GRACE gravity mission but with the effects of hydrology removed. Our GIA model is based on the Coupled Laplace-Finite Element method as described in Wu(2004) and van der Wal et al.(2010). It is found that composite rheology generally supports a thicker

  11. Impact of low alcohol verbal descriptors on perceived strength: An experimental study.

    Science.gov (United States)

    Vasiljevic, Milica; Couturier, Dominique-Laurent; Marteau, Theresa M

    2018-02-01

    Low alcohol labels are a set of labels that carry descriptors such as 'low' or 'lighter' to denote alcohol content in beverages. There is growing interest from policymakers and producers in lower strength alcohol products. However, there is a lack of evidence on how the general population perceives verbal descriptors of strength. The present research examines consumers' perceptions of strength (% ABV) and appeal of alcohol products using low or high alcohol verbal descriptors. A within-subjects experimental study in which participants rated the strength and appeal of 18 terms denoting low (nine terms), high (eight terms) and regular (one term) strengths for either (1) wine or (2) beer according to drinking preference. Thousand six hundred adults (796 wine and 804 beer drinkers) sampled from a nationally representative UK panel. Low, Lower, Light, Lighter, and Reduced formed a cluster and were rated as denoting lower strength products than Regular, but higher strength than the cluster with intensifiers consisting of Extra Low, Super Low, Extra Light, and Super Light. Similar clustering in perceived strength was observed amongst the high verbal descriptors. Regular was the most appealing strength descriptor, with the low and high verbal descriptors using intensifiers rated least appealing. The perceived strength and appeal of alcohol products diminished the more the verbal descriptors implied a deviation from Regular. The implications of these findings are discussed in terms of policy implications for lower strength alcohol labelling and associated public health outcomes. Statement of contribution What is already known about this subject? Current UK and EU legislation limits the number of low strength verbal descriptors and the associated alcohol by volume (ABV) to 1.2% ABV and lower. There is growing interest from policymakers and producers to extend the range of lower strength alcohol products above the current cap of 1.2% ABV set out in national legislation. There

  12. Possible world based consistency learning model for clustering and classifying uncertain data.

    Science.gov (United States)

    Liu, Han; Zhang, Xianchao; Zhang, Xiaotong

    2018-06-01

    Possible world has shown to be effective for handling various types of data uncertainty in uncertain data management. However, few uncertain data clustering and classification algorithms are proposed based on possible world. Moreover, existing possible world based algorithms suffer from the following issues: (1) they deal with each possible world independently and ignore the consistency principle across different possible worlds; (2) they require the extra post-processing procedure to obtain the final result, which causes that the effectiveness highly relies on the post-processing method and the efficiency is also not very good. In this paper, we propose a novel possible world based consistency learning model for uncertain data, which can be extended both for clustering and classifying uncertain data. This model utilizes the consistency principle to learn a consensus affinity matrix for uncertain data, which can make full use of the information across different possible worlds and then improve the clustering and classification performance. Meanwhile, this model imposes a new rank constraint on the Laplacian matrix of the consensus affinity matrix, thereby ensuring that the number of connected components in the consensus affinity matrix is exactly equal to the number of classes. This also means that the clustering and classification results can be directly obtained without any post-processing procedure. Furthermore, for the clustering and classification tasks, we respectively derive the efficient optimization methods to solve the proposed model. Experimental results on real benchmark datasets and real world uncertain datasets show that the proposed model outperforms the state-of-the-art uncertain data clustering and classification algorithms in effectiveness and performs competitively in efficiency. Copyright © 2018 Elsevier Ltd. All rights reserved.

  13. Temperature and relative humidity influence the ripening descriptors of Camembert-type cheeses throughout ripening.

    Science.gov (United States)

    Leclercq-Perlat, M-N; Sicard, M; Perrot, N; Trelea, I C; Picque, D; Corrieu, G

    2015-02-01

    Ripening descriptors are the main factors that determine consumers' preferences of soft cheeses. Six descriptors were defined to represent the sensory changes in Camembert cheeses: Penicillium camemberti appearance, cheese odor and rind color, creamy underrind thickness and consistency, and core hardness. To evaluate the effects of the main process parameters on these descriptors, Camembert cheeses were ripened under different temperatures (8, 12, and 16°C) and relative humidity (RH; 88, 92, and 98%). The sensory descriptors were highly dependent on the temperature and RH used throughout ripening in a ripening chamber. All sensory descriptor changes could be explained by microorganism growth, pH, carbon substrate metabolism, and cheese moisture, as well as by microbial enzymatic activities. On d 40, at 8°C and 88% RH, all sensory descriptors scored the worst: the cheese was too dry, its odor and its color were similar to those of the unripe cheese, the underrind was driest, and the core was hardest. At 16°C and 98% RH, the odor was strongly ammonia and the color was dark brown, and the creamy underrind represented the entire thickness of the cheese but was completely runny, descriptors indicative of an over ripened cheese. Statistical analysis showed that the best ripening conditions to achieve an optimum balance between cheese sensory qualities and marketability were 13±1°C and 94±1% RH. Copyright © 2015 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

  14. Autocorrelation descriptor improvements for QSAR: 2DA_Sign and 3DA_Sign

    Science.gov (United States)

    Sliwoski, Gregory; Mendenhall, Jeffrey; Meiler, Jens

    2016-03-01

    Quantitative structure-activity relationship (QSAR) is a branch of computer aided drug discovery that relates chemical structures to biological activity. Two well established and related QSAR descriptors are two- and three-dimensional autocorrelation (2DA and 3DA). These descriptors encode the relative position of atoms or atom properties by calculating the separation between atom pairs in terms of number of bonds (2DA) or Euclidean distance (3DA). The sums of all values computed for a given small molecule are collected in a histogram. Atom properties can be added with a coefficient that is the product of atom properties for each pair. This procedure can lead to information loss when signed atom properties are considered such as partial charge. For example, the product of two positive charges is indistinguishable from the product of two equivalent negative charges. In this paper, we present variations of 2DA and 3DA called 2DA_Sign and 3DA_Sign that avoid information loss by splitting unique sign pairs into individual histograms. We evaluate these variations with models trained on nine datasets spanning a range of drug target classes. Both 2DA_Sign and 3DA_Sign significantly increase model performance across all datasets when compared with traditional 2DA and 3DA. Lastly, we find that limiting 3DA_Sign to maximum atom pair distances of 6 Å instead of 12 Å further increases model performance, suggesting that conformational flexibility may hinder performance with longer 3DA descriptors. Consistent with this finding, limiting the number of bonds in 2DA_Sign from 11 to 5 fails to improve performance.

  15. Self-consistent field model for strong electrostatic correlations and inhomogeneous dielectric media.

    Science.gov (United States)

    Ma, Manman; Xu, Zhenli

    2014-12-28

    Electrostatic correlations and variable permittivity of electrolytes are essential for exploring many chemical and physical properties of interfaces in aqueous solutions. We propose a continuum electrostatic model for the treatment of these effects in the framework of the self-consistent field theory. The model incorporates a space- or field-dependent dielectric permittivity and an excluded ion-size effect for the correlation energy. This results in a self-energy modified Poisson-Nernst-Planck or Poisson-Boltzmann equation together with state equations for the self energy and the dielectric function. We show that the ionic size is of significant importance in predicting a finite self energy for an ion in an inhomogeneous medium. Asymptotic approximation is proposed for the solution of a generalized Debye-Hückel equation, which has been shown to capture the ionic correlation and dielectric self energy. Through simulating ionic distribution surrounding a macroion, the modified self-consistent field model is shown to agree with particle-based Monte Carlo simulations. Numerical results for symmetric and asymmetric electrolytes demonstrate that the model is able to predict the charge inversion at high correlation regime in the presence of multivalent interfacial ions which is beyond the mean-field theory and also show strong effect to double layer structure due to the space- or field-dependent dielectric permittivity.

  16. Self-consistent field model for strong electrostatic correlations and inhomogeneous dielectric media

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Manman, E-mail: mmm@sjtu.edu.cn; Xu, Zhenli, E-mail: xuzl@sjtu.edu.cn [Department of Mathematics, Institute of Natural Sciences, and MoE Key Laboratory of Scientific and Engineering Computing, Shanghai Jiao Tong University, Shanghai 200240 (China)

    2014-12-28

    Electrostatic correlations and variable permittivity of electrolytes are essential for exploring many chemical and physical properties of interfaces in aqueous solutions. We propose a continuum electrostatic model for the treatment of these effects in the framework of the self-consistent field theory. The model incorporates a space- or field-dependent dielectric permittivity and an excluded ion-size effect for the correlation energy. This results in a self-energy modified Poisson-Nernst-Planck or Poisson-Boltzmann equation together with state equations for the self energy and the dielectric function. We show that the ionic size is of significant importance in predicting a finite self energy for an ion in an inhomogeneous medium. Asymptotic approximation is proposed for the solution of a generalized Debye-Hückel equation, which has been shown to capture the ionic correlation and dielectric self energy. Through simulating ionic distribution surrounding a macroion, the modified self-consistent field model is shown to agree with particle-based Monte Carlo simulations. Numerical results for symmetric and asymmetric electrolytes demonstrate that the model is able to predict the charge inversion at high correlation regime in the presence of multivalent interfacial ions which is beyond the mean-field theory and also show strong effect to double layer structure due to the space- or field-dependent dielectric permittivity.

  17. Human Activity-Understanding: A Multilayer Approach Combining Body Movements and Contextual Descriptors Analysis

    Directory of Open Access Journals (Sweden)

    Consuelo Granata

    2015-07-01

    Full Text Available A deep understanding of human activity is key to successful human-robot interaction (HRI. The translation of sensed human behavioural signals/cues and context descriptors into an encoded human activity remains a challenge because of the complex nature of human actions. In this paper, we propose a multilayer framework for the understanding of human activity to be implemented in a mobile robot. It consists of a perception layer which exploits a D-RGB-based skeleton tracking output used to simulate a physical model of virtual human dynamics in order to compensate for the inaccuracy and inconsistency of the raw data. A multi-support vector machine (MSVM model trained with features describing the human motor coordination through temporal segments in combination with environment descriptors (object affordance is used to recognize each sub-activity (classification layer. The interpretation of sequences of classified elementary actions is based on discrete hidden Markov models (DHMMs (interpretation layer. The framework assessment was performed on the Cornell Activity Dataset (CAD-120 [1]. The performances of our method are comparable with those presented in [2] and clearly show the relevance of this model-based approach.

  18. Traffic Multiresolution Modeling and Consistency Analysis of Urban Expressway Based on Asynchronous Integration Strategy

    Directory of Open Access Journals (Sweden)

    Liyan Zhang

    2017-01-01

    Full Text Available The paper studies multiresolution traffic flow simulation model of urban expressway. Firstly, compared with two-level hybrid model, three-level multiresolution hybrid model has been chosen. Then, multiresolution simulation framework and integration strategies are introduced. Thirdly, the paper proposes an urban expressway multiresolution traffic simulation model by asynchronous integration strategy based on Set Theory, which includes three submodels: macromodel, mesomodel, and micromodel. After that, the applicable conditions and derivation process of the three submodels are discussed in detail. In addition, in order to simulate and evaluate the multiresolution model, “simple simulation scenario” of North-South Elevated Expressway in Shanghai has been established. The simulation results showed the following. (1 Volume-density relationships of three submodels are unanimous with detector data. (2 When traffic density is high, macromodel has a high precision and smaller error and the dispersion of results is smaller. Compared with macromodel, simulation accuracies of micromodel and mesomodel are lower but errors are bigger. (3 Multiresolution model can simulate characteristics of traffic flow, capture traffic wave, and keep the consistency of traffic state transition. Finally, the results showed that the novel multiresolution model can have higher simulation accuracy and it is feasible and effective in the real traffic simulation scenario.

  19. A Consistent Methodology Based Parameter Estimation for a Lactic Acid Bacteria Fermentation Model

    DEFF Research Database (Denmark)

    Spann, Robert; Roca, Christophe; Kold, David

    2017-01-01

    Lactic acid bacteria are used in many industrial applications, e.g. as starter cultures in the dairy industry or as probiotics, and research on their cell production is highly required. A first principles kinetic model was developed to describe and understand the biological, physical, and chemical...... mechanisms in a lactic acid bacteria fermentation. We present here a consistent approach for a methodology based parameter estimation for a lactic acid fermentation. In the beginning, just an initial knowledge based guess of parameters was available and an initial parameter estimation of the complete set...... of parameters was performed in order to get a good model fit to the data. However, not all parameters are identifiable with the given data set and model structure. Sensitivity, identifiability, and uncertainty analysis were completed and a relevant identifiable subset of parameters was determined for a new...

  20. Consistent phase-change modeling for CO2-based heat mining operation

    DEFF Research Database (Denmark)

    Singh, Ashok Kumar; Veje, Christian

    2017-01-01

    The accuracy of mathematical modeling of phase-change phenomena is limited if a simple, less accurate equation of state completes the governing partial differential equation. However, fluid properties (such as density, dynamic viscosity and compressibility) and saturation state are calculated using...... a highly accurate, complex equation of state. This leads to unstable and inaccurate simulation as the equation of state and governing partial differential equations are mutually inconsistent. In this study, the volume-translated Peng–Robinson equation of state was used with emphasis to model the liquid......–gas phase transition with more accuracy and consistency. Calculation of fluid properties and saturation state were based on the volume translated Peng–Robinson equation of state and results verified. The present model has been applied to a scenario to simulate a CO2-based heat mining process. In this paper...

  1. Simulation of recrystallization textures in FCC materials based on a self consistent model

    International Nuclear Information System (INIS)

    Bolmaro, R.E; Roatta, A; Fourty, A.L; Signorelli, J.W; Bertinetti, M.A

    2004-01-01

    The development of re-crystallization textures in FCC polycrystalline materials has been a long lasting scientific problem. The appearance of the so-called cubic component in high stack fault energy laminated FCC materials is not an entirely understood phenomenon. This work approaches the problem using a self- consistent simulation technique of homogenization. The information on first preferential neighbors is used in the model to consider grain boundary energies and intra granular misorientations and to treat the growth of grains and the mobility of the grain boundary. The energies accumulated by deformations are taken as conducting energies of the nucleation and the later growth is statistically governed by the grain boundary energies. The model shows the correct trend for re-crystallization textures obtained from previously simulated deformation textures for high and low stack fault energy FCC materials. The model's topological representation is discussed (CW)

  2. Nonparametric test of consistency between cosmological models and multiband CMB measurements

    Energy Technology Data Exchange (ETDEWEB)

    Aghamousa, Amir [Asia Pacific Center for Theoretical Physics, Pohang, Gyeongbuk 790-784 (Korea, Republic of); Shafieloo, Arman, E-mail: amir@apctp.org, E-mail: shafieloo@kasi.re.kr [Korea Astronomy and Space Science Institute, Daejeon 305-348 (Korea, Republic of)

    2015-06-01

    We present a novel approach to test the consistency of the cosmological models with multiband CMB data using a nonparametric approach. In our analysis we calibrate the REACT (Risk Estimation and Adaptation after Coordinate Transformation) confidence levels associated with distances in function space (confidence distances) based on the Monte Carlo simulations in order to test the consistency of an assumed cosmological model with observation. To show the applicability of our algorithm, we confront Planck 2013 temperature data with concordance model of cosmology considering two different Planck spectra combination. In order to have an accurate quantitative statistical measure to compare between the data and the theoretical expectations, we calibrate REACT confidence distances and perform a bias control using many realizations of the data. Our results in this work using Planck 2013 temperature data put the best fit ΛCDM model at 95% (∼ 2σ) confidence distance from the center of the nonparametric confidence set while repeating the analysis excluding the Planck 217 × 217 GHz spectrum data, the best fit ΛCDM model shifts to 70% (∼ 1σ) confidence distance. The most prominent features in the data deviating from the best fit ΛCDM model seems to be at low multipoles  18 < ℓ < 26 at greater than 2σ, ℓ ∼ 750 at ∼1 to 2σ and ℓ ∼ 1800 at greater than 2σ level. Excluding the 217×217 GHz spectrum the feature at ℓ ∼ 1800 becomes substantially less significance at ∼1 to 2σ confidence level. Results of our analysis based on the new approach we propose in this work are in agreement with other analysis done using alternative methods.

  3. Aggregating Local Descriptors for Epigraphs Recognition

    OpenAIRE

    Amato, Giuseppe; Falchi, Fabrizio; Rabitti, Fausto; Vadicamo, Lucia

    2014-01-01

    In this paper, we consider the task of recognizing epigraphs in images such as photos taken using mobile devices. Given a set of 17,155 photos related to 14,560 epigraphs, we used a k-NearestNeighbor approach in order to perform the recognition. The contribution of this work is in evaluating state-of-the-art visual object recognition techniques in this specific context. The experimental results conducted show that Vector of Locally Aggregated Descriptors obtained aggregating SIFT descriptors ...

  4. Commensurate comparisons of models with energy budget observations reveal consistent climate sensitivities

    Science.gov (United States)

    Armour, K.

    2017-12-01

    Global energy budget observations have been widely used to constrain the effective, or instantaneous climate sensitivity (ICS), producing median estimates around 2°C (Otto et al. 2013; Lewis & Curry 2015). A key question is whether the comprehensive climate models used to project future warming are consistent with these energy budget estimates of ICS. Yet, performing such comparisons has proven challenging. Within models, values of ICS robustly vary over time, as surface temperature patterns evolve with transient warming, and are generally smaller than the values of equilibrium climate sensitivity (ECS). Naively comparing values of ECS in CMIP5 models (median of about 3.4°C) to observation-based values of ICS has led to the suggestion that models are overly sensitive. This apparent discrepancy can partially be resolved by (i) comparing observation-based values of ICS to model values of ICS relevant for historical warming (Armour 2017; Proistosescu & Huybers 2017); (ii) taking into account the "efficacies" of non-CO2 radiative forcing agents (Marvel et al. 2015); and (iii) accounting for the sparseness of historical temperature observations and differences in sea-surface temperature and near-surface air temperature over the oceans (Richardson et al. 2016). Another potential source of discrepancy is a mismatch between observed and simulated surface temperature patterns over recent decades, due to either natural variability or model deficiencies in simulating historical warming patterns. The nature of the mismatch is such that simulated patterns can lead to more positive radiative feedbacks (higher ICS) relative to those engendered by observed patterns. The magnitude of this effect has not yet been addressed. Here we outline an approach to perform fully commensurate comparisons of climate models with global energy budget observations that take all of the above effects into account. We find that when apples-to-apples comparisons are made, values of ICS in models are

  5. Are water simulation models consistent with steady-state and ultrafast vibrational spectroscopy experiments?

    International Nuclear Information System (INIS)

    Schmidt, J.R.; Roberts, S.T.; Loparo, J.J.; Tokmakoff, A.; Fayer, M.D.; Skinner, J.L.

    2007-01-01

    Vibrational spectroscopy can provide important information about structure and dynamics in liquids. In the case of liquid water, this is particularly true for isotopically dilute HOD/D 2 O and HOD/H 2 O systems. Infrared and Raman line shapes for these systems were measured some time ago. Very recently, ultrafast three-pulse vibrational echo experiments have been performed on these systems, which provide new, exciting, and important dynamical benchmarks for liquid water. There has been tremendous theoretical effort expended on the development of classical simulation models for liquid water. These models have been parameterized from experimental structural and thermodynamic measurements. The goal of this paper is to determine if representative simulation models are consistent with steady-state, and especially with these new ultrafast, experiments. Such a comparison provides information about the accuracy of the dynamics of these simulation models. We perform this comparison using theoretical methods developed in previous papers, and calculate the experimental observables directly, without making the Condon and cumulant approximations, and taking into account molecular rotation, vibrational relaxation, and finite excitation pulses. On the whole, the simulation models do remarkably well; perhaps the best overall agreement with experiment comes from the SPC/E model

  6. Group Membership, Group Change, and Intergroup Attitudes: A Recategorization Model Based on Cognitive Consistency Principles

    Science.gov (United States)

    Roth, Jenny; Steffens, Melanie C.; Vignoles, Vivian L.

    2018-01-01

    The present article introduces a model based on cognitive consistency principles to predict how new identities become integrated into the self-concept, with consequences for intergroup attitudes. The model specifies four concepts (self-concept, stereotypes, identification, and group compatibility) as associative connections. The model builds on two cognitive principles, balance–congruity and imbalance–dissonance, to predict identification with social groups that people currently belong to, belonged to in the past, or newly belong to. More precisely, the model suggests that the relative strength of self-group associations (i.e., identification) depends in part on the (in)compatibility of the different social groups. Combining insights into cognitive representation of knowledge, intergroup bias, and explicit/implicit attitude change, we further derive predictions for intergroup attitudes. We suggest that intergroup attitudes alter depending on the relative associative strength between the social groups and the self, which in turn is determined by the (in)compatibility between social groups. This model unifies existing models on the integration of social identities into the self-concept by suggesting that basic cognitive mechanisms play an important role in facilitating or hindering identity integration and thus contribute to reducing or increasing intergroup bias. PMID:29681878

  7. Group Membership, Group Change, and Intergroup Attitudes: A Recategorization Model Based on Cognitive Consistency Principles

    Directory of Open Access Journals (Sweden)

    Jenny Roth

    2018-04-01

    Full Text Available The present article introduces a model based on cognitive consistency principles to predict how new identities become integrated into the self-concept, with consequences for intergroup attitudes. The model specifies four concepts (self-concept, stereotypes, identification, and group compatibility as associative connections. The model builds on two cognitive principles, balance–congruity and imbalance–dissonance, to predict identification with social groups that people currently belong to, belonged to in the past, or newly belong to. More precisely, the model suggests that the relative strength of self-group associations (i.e., identification depends in part on the (incompatibility of the different social groups. Combining insights into cognitive representation of knowledge, intergroup bias, and explicit/implicit attitude change, we further derive predictions for intergroup attitudes. We suggest that intergroup attitudes alter depending on the relative associative strength between the social groups and the self, which in turn is determined by the (incompatibility between social groups. This model unifies existing models on the integration of social identities into the self-concept by suggesting that basic cognitive mechanisms play an important role in facilitating or hindering identity integration and thus contribute to reducing or increasing intergroup bias.

  8. Group Membership, Group Change, and Intergroup Attitudes: A Recategorization Model Based on Cognitive Consistency Principles.

    Science.gov (United States)

    Roth, Jenny; Steffens, Melanie C; Vignoles, Vivian L

    2018-01-01

    The present article introduces a model based on cognitive consistency principles to predict how new identities become integrated into the self-concept, with consequences for intergroup attitudes. The model specifies four concepts (self-concept, stereotypes, identification, and group compatibility) as associative connections. The model builds on two cognitive principles, balance-congruity and imbalance-dissonance, to predict identification with social groups that people currently belong to, belonged to in the past, or newly belong to. More precisely, the model suggests that the relative strength of self-group associations (i.e., identification) depends in part on the (in)compatibility of the different social groups. Combining insights into cognitive representation of knowledge, intergroup bias, and explicit/implicit attitude change, we further derive predictions for intergroup attitudes. We suggest that intergroup attitudes alter depending on the relative associative strength between the social groups and the self, which in turn is determined by the (in)compatibility between social groups. This model unifies existing models on the integration of social identities into the self-concept by suggesting that basic cognitive mechanisms play an important role in facilitating or hindering identity integration and thus contribute to reducing or increasing intergroup bias.

  9. A Time consistent model for monetary value of man-sievert

    International Nuclear Information System (INIS)

    Na, S.H.; Kim, Sun G.

    2008-01-01

    Full text: Performing a cost-benefit analysis to establish optimum levels of radiation protection under the ALARA principle, we introduce a discrete stepwise model to evaluate man-sievert monetary value of Korea. The model formula, which is unique and country-specific, is composed of GDP, the nominal risk coefficient for cancer and hereditary effects, the aversion factor against radiation exposure, and the average life expectancy. Unlike previous researches on alpha-value assessment, we showed different alpha values optimized with respect to various ranges of individual dose, which would be more realistic and applicable to the radiation protection area. Employing economically constant term of GDP we showed the real values of man-sievert by year, which should be consistent in time series comparison even under price level fluctuation. GDP deflators of an economy have to be applied to measure one's own consistent value of radiation protection by year. In addition, we recommend that the concept of purchasing power parity should be adopted if it needs international comparison of alpha values in real terms. Finally, we explain the way that this stepwise model can be generalized simply to other countries without normalizing any country-specific factors. (author)

  10. Self-consistent nonlinear transmission line model of standing wave effects in a capacitive discharge

    International Nuclear Information System (INIS)

    Chabert, P.; Raimbault, J.L.; Rax, J.M.; Lieberman, M.A.

    2004-01-01

    It has been shown previously [Lieberman et al., Plasma Sources Sci. Technol. 11, 283 (2002)], using a non-self-consistent model based on solutions of Maxwell's equations, that several electromagnetic effects may compromise capacitive discharge uniformity. Among these, the standing wave effect dominates at low and moderate electron densities when the driving frequency is significantly greater than the usual 13.56 MHz. In the present work, two different global discharge models have been coupled to a transmission line model and used to obtain the self-consistent characteristics of the standing wave effect. An analytical solution for the wavelength λ was derived for the lossless case and compared to the numerical results. For typical plasma etching conditions (pressure 10-100 mTorr), a good approximation of the wavelength is λ/λ 0 ≅40 V 0 1/10 l -1/2 f -2/5 , where λ 0 is the wavelength in vacuum, V 0 is the rf voltage magnitude in volts at the discharge center, l is the electrode spacing in meters, and f the driving frequency in hertz

  11. Validity test and its consistency in the construction of patient loyalty model

    Science.gov (United States)

    Yanuar, Ferra

    2016-04-01

    The main objective of this present study is to demonstrate the estimation of validity values and its consistency based on structural equation model. The method of estimation was then implemented to an empirical data in case of the construction the patient loyalty model. In the hypothesis model, service quality, patient satisfaction and patient loyalty were determined simultaneously, each factor were measured by any indicator variables. The respondents involved in this study were the patients who ever got healthcare at Puskesmas in Padang, West Sumatera. All 394 respondents who had complete information were included in the analysis. This study found that each construct; service quality, patient satisfaction and patient loyalty were valid. It means that all hypothesized indicator variables were significant to measure their corresponding latent variable. Service quality is the most measured by tangible, patient satisfaction is the most mesured by satisfied on service and patient loyalty is the most measured by good service quality. Meanwhile in structural equation, this study found that patient loyalty was affected by patient satisfaction positively and directly. Service quality affected patient loyalty indirectly with patient satisfaction as mediator variable between both latent variables. Both structural equations were also valid. This study also proved that validity values which obtained here were also consistence based on simulation study using bootstrap approach.

  12. Dynamic consistency of leader/fringe models of exhaustible resource markets

    International Nuclear Information System (INIS)

    Pelot, R.P.

    1990-01-01

    A dynamic feedback pricing model is developed for a leader/fringe supply market of exhaustible resources. The discrete game optimization model includes marginal costs which may be quadratic functions of cumulative production, a linear demand curve and variable length periods. The multiperiod formulation is based on the nesting of later periods' Kuhn-Tucker conditions into earlier periods' optimizations. This procedure leads to dynamically consistent solutions where the leader's strategy is credible as he has no incentive to alter his original plan at some later stage. A static leader-fringe model may yield multiple local optima. This can result in the leader forcing the fringe to produce at their capacity constraint, which would otherwise be non-binding if it is greater than the fringe's unconstrained optimal production rate. Conditions are developed where the optimal solution occurs at a corner where constraints meet, of which limit pricing is a special case. The 2-period leader/fringe feedback model is compared to the computationally simpler open-loop model. Under certain conditions, the open-loop model yields the same result as the feedback model. A multiperiod feedback model of the world oil market with OPEC as price-leader and the remaining world oil suppliers comprising the fringe is compared with the open-loop solution. The optimal profits and prices are very similar, but large differences in production rates may occur. The exhaustion date predicted by the open-loop model may also differ from the feedback outcome. Some numerical tests result in non-contiguous production periods for a player or limit pricing phases. 85 refs., 60 figs., 30 tabs

  13. Self-consistent Bulge/Disk/Halo Galaxy Dynamical Modeling Using Integral Field Kinematics

    Science.gov (United States)

    Taranu, D. S.; Obreschkow, D.; Dubinski, J. J.; Fogarty, L. M. R.; van de Sande, J.; Catinella, B.; Cortese, L.; Moffett, A.; Robotham, A. S. G.; Allen, J. T.; Bland-Hawthorn, J.; Bryant, J. J.; Colless, M.; Croom, S. M.; D'Eugenio, F.; Davies, R. L.; Drinkwater, M. J.; Driver, S. P.; Goodwin, M.; Konstantopoulos, I. S.; Lawrence, J. S.; López-Sánchez, Á. R.; Lorente, N. P. F.; Medling, A. M.; Mould, J. R.; Owers, M. S.; Power, C.; Richards, S. N.; Tonini, C.

    2017-11-01

    We introduce a method for modeling disk galaxies designed to take full advantage of data from integral field spectroscopy (IFS). The method fits equilibrium models to simultaneously reproduce the surface brightness, rotation, and velocity dispersion profiles of a galaxy. The models are fully self-consistent 6D distribution functions for a galaxy with a Sérsic profile stellar bulge, exponential disk, and parametric dark-matter halo, generated by an updated version of GalactICS. By creating realistic flux-weighted maps of the kinematic moments (flux, mean velocity, and dispersion), we simultaneously fit photometric and spectroscopic data using both maximum-likelihood and Bayesian (MCMC) techniques. We apply the method to a GAMA spiral galaxy (G79635) with kinematics from the SAMI Galaxy Survey and deep g- and r-band photometry from the VST-KiDS survey, comparing parameter constraints with those from traditional 2D bulge-disk decomposition. Our method returns broadly consistent results for shared parameters while constraining the mass-to-light ratios of stellar components and reproducing the H I-inferred circular velocity well beyond the limits of the SAMI data. Although the method is tailored for fitting integral field kinematic data, it can use other dynamical constraints like central fiber dispersions and H I circular velocities, and is well-suited for modeling galaxies with a combination of deep imaging and H I and/or optical spectra (resolved or otherwise). Our implementation (MagRite) is computationally efficient and can generate well-resolved models and kinematic maps in under a minute on modern processors.

  14. A self-consistent model of the three-phase interstellar medium in disk galaxies

    International Nuclear Information System (INIS)

    Wang, Z.

    1989-01-01

    In the present study the author analyzes a number of physical processes concerning velocity and spatial distributions, ionization structure, pressure variation, mass and energy balance, and equation of state of the diffuse interstellar gas in a three phase model. He also considers the effects of this model on the formation of molecular clouds and the evolution of disk galaxies. The primary purpose is to incorporate self-consistently the interstellar conditions in a typical late-type galaxy, and to relate these to various observed large-scale phenomena. He models idealized situations both analytically and numerically, and compares the results with observational data of the Milky Way Galaxy and other nearby disk galaxies. Several main conclusions of this study are: (1) the highly ionized gas found in the lower Galactic halo is shown to be consistent with a model in which the gas is photoionized by the diffuse ultraviolet radiation; (2) in a quasi-static and self-regulatory configuration, the photoelectric effects of interstellar grains are primarily responsible for heating the cold (T ≅ 100K) gas; the warm (T ≅ 8,000K) gas may be heated by supernova remnants and other mechanisms; (3) the large-scale atomic and molecular gas distributions in a sample of 15 disk galaxies can be well explained if molecular cloud formation and star formation follow a modified Schmidt Law; a scaling law for the radial gas profiles is proposed based on this model, and it is shown to be applicable to the nearby late-type galaxies where radio mapping data is available; for disk galaxies of earlier type, the effect of their massive central bulges may have to be taken into account

  15. RPA method based on the self-consistent cranking model for 168Er and 158Dy

    International Nuclear Information System (INIS)

    Kvasil, J.; Cwiok, S.; Chariev, M.M.; Choriev, B.

    1983-01-01

    The low-lying nuclear states in 168 Er and 158 Dy are analysed within the random phase approximation (RPA) method based on the self-consistent cranking model (SCCM). The moment of inertia, the value of chemical potential, and the strength constant k 1 have been obtained from the symmetry condition. The pairing strength constants Gsub(tau) have been determined from the experimental values of neutron and proton pairing energies for nonrotating nuclei. A quite good agreement with experimental energies of states with positive parity was obtained without introducing the two-phonon vibrational states

  16. Quest for consistent modelling of statistical decay of the compound nucleus

    Science.gov (United States)

    Banerjee, Tathagata; Nath, S.; Pal, Santanu

    2018-01-01

    A statistical model description of heavy ion induced fusion-fission reactions is presented where shell effects, collective enhancement of level density, tilting away effect of compound nuclear spin and dissipation are included. It is shown that the inclusion of all these effects provides a consistent picture of fission where fission hindrance is required to explain the experimental values of both pre-scission neutron multiplicities and evaporation residue cross-sections in contrast to some of the earlier works where a fission hindrance is required for pre-scission neutrons but a fission enhancement for evaporation residue cross-sections.

  17. A self-consistent model for thermodynamics of multicomponent solid solutions

    International Nuclear Information System (INIS)

    Svoboda, J.; Fischer, F.D.

    2016-01-01

    The self-consistent concept recently published in this journal (108, 27–30, 2015) is extended from a binary to a multicomponent system. This is possible by exploiting the trapping concept as basis for including the interaction of atoms in terms of pairs (e.g. A–A, B–B, C–C…) and couples (e.g. A–B, B–C, …) in a multicomponent system with A as solvent and B, C, … as dilute solutes. The model results in a formulation of Gibbs-energy, which can be minimized. Examples show that the couple and pair formation may influence the equilibrium Gibbs energy markedly.

  18. A Self-Consistent Fault Slip Model for the 2011 Tohoku Earthquake and Tsunami

    Science.gov (United States)

    Yamazaki, Yoshiki; Cheung, Kwok Fai; Lay, Thorne

    2018-02-01

    The unprecedented geophysical and hydrographic data sets from the 2011 Tohoku earthquake and tsunami have facilitated numerous modeling and inversion analyses for a wide range of dislocation models. Significant uncertainties remain in the slip distribution as well as the possible contribution of tsunami excitation from submarine slumping or anelastic wedge deformation. We seek a self-consistent model for the primary teleseismic and tsunami observations through an iterative approach that begins with downsampling of a finite fault model inverted from global seismic records. Direct adjustment of the fault displacement guided by high-resolution forward modeling of near-field tsunami waveform and runup measurements improves the features that are not satisfactorily accounted for by the seismic wave inversion. The results show acute sensitivity of the runup to impulsive tsunami waves generated by near-trench slip. The adjusted finite fault model is able to reproduce the DART records across the Pacific Ocean in forward modeling of the far-field tsunami as well as the global seismic records through a finer-scale subfault moment- and rake-constrained inversion, thereby validating its ability to account for the tsunami and teleseismic observations without requiring an exotic source. The upsampled final model gives reasonably good fits to onshore and offshore geodetic observations albeit early after-slip effects and wedge faulting that cannot be reliably accounted for. The large predicted slip of over 20 m at shallow depth extending northward to 39.7°N indicates extensive rerupture and reduced seismic hazard of the 1896 tsunami earthquake zone, as inferred to varying extents by several recent joint and tsunami-only inversions.

  19. Comparison of squashing and self-consistent input-output models of quantum feedback

    Science.gov (United States)

    Peřinová, V.; Lukš, A.; Křepelka, J.

    2018-03-01

    The paper (Yanagisawa and Hope, 2010) opens with two ways of analysis of a measurement-based quantum feedback. The scheme of the feedback includes, along with the homodyne detector, a modulator and a beamsplitter, which does not enable one to extract the nonclassical field. In the present scheme, the beamsplitter is replaced by the quantum noise evader, which makes it possible to extract the nonclassical field. We re-approach the comparison of two models related to the same scheme. The first one admits that in the feedback loop between the photon annihilation and creation operators, unusual commutation relations hold. As a consequence, in the feedback loop, squashing of the light occurs. In the second one, the description arrives at the feedback loop via unitary transformations. But it is obvious that the unitary transformation which describes the modulator changes even the annihilation operator of the mode which passes by the modulator which is not natural. The first model could be called "squashing model" and the second one could be named "self-consistent model". Although the predictions of the two models differ only a little and both the ways of analysis have their advantages, they have also their drawbacks and further investigation is possible.

  20. A comprehensive, consistent and systematic mathematical model of PEM fuel cells

    International Nuclear Information System (INIS)

    Baschuk, J.J.; Li Xianguo

    2009-01-01

    This paper presents a comprehensive, consistent and systematic mathematical model for PEM fuel cells that can be used as the general formulation for the simulation and analysis of PEM fuel cells. As an illustration, the model is applied to an isothermal, steady state, two-dimensional PEM fuel cell. Water is assumed to be in either the gas phase or as a liquid phase in the pores of the polymer electrolyte. The model includes the transport of gas in the gas flow channels, electrode backing and catalyst layers; the transport of water and hydronium in the polymer electrolyte of the catalyst and polymer electrolyte layers; and the transport of electrical current in the solid phase. Water and ion transport in the polymer electrolyte was modeled using the generalized Stefan-Maxwell equations, based on non-equilibrium thermodynamics. Model simulations show that the bulk, convective gas velocity facilitates hydrogen transport from the gas flow channels to the anode catalyst layers, but inhibits oxygen transport. While some of the water required by the anode is supplied by the water produced in the cathode, the majority of water must be supplied by the anode gas phase, making operation with fully humidified reactants necessary. The length of the gas flow channel has a significant effect on the current production of the PEM fuel cell, with a longer channel length having a lower performance relative to a shorter channel length. This lower performance is caused by a greater variation in water content within the longer channel length

  1. Consistent modelling of wind turbine noise propagation from source to receiver

    DEFF Research Database (Denmark)

    Barlas, Emre; Zhu, Wei Jun; Shen, Wen Zhong

    2017-01-01

    The unsteady nature of wind turbine noise is a major reason for annoyance. The variation of far-field sound pressure levels is not only caused by the continuous change in wind turbine noise source levels but also by the unsteady flow field and the ground characteristics between the turbine...... propagation of a 5 MW wind turbine is investigated. Sound pressure level time series evaluated at the source time are studied for varying wind speeds, surface roughness, and ground impedances within a 2000 m radius from the turbine....... and receiver. To take these phenomena into account, a consistent numerical technique that models the sound propagation from the source to receiver is developed. Large eddy simulation with an actuator line technique is employed for the flow modelling and the corresponding flow fields are used to simulate sound...

  2. Self-consistent model for pulsed direct-current N2 glow discharge

    International Nuclear Information System (INIS)

    Liu Chengsen

    2005-01-01

    A self-consistent analysis of a pulsed direct-current (DC) N 2 glow discharge is presented. The model is based on a numerical solution of the continuity equations for electron and ions coupled with Poisson's equation. The spatial-temporal variations of ionic and electronic densities and electric field are obtained. The electric field structure exhibits all the characteristic regions of a typical glow discharge (the cathode fall, the negative glow, and the positive column). Current-voltage characteristics of the discharge can be obtained from the model. The calculated current-voltage results using a constant secondary electron emission coefficient for the gas pressure 133.32 Pa are in reasonable agreement with experiment. (authors)

  3. A self-consistent model for polycrystal deformation. Description and implementation

    International Nuclear Information System (INIS)

    Clausen, B.; Lorentzen, T.

    1997-04-01

    This report is a manual for the ANSI C implementation of an incremental elastic-plastic rate-insensitive self-consistent polycrystal deformation model based on (Hutchinson 1970). The model is furthermore described in the Ph.D. thesis by Clausen (Clausen 1997). The structure of the main program, sc m odel.c, and its subroutines are described with flow-charts. Likewise the pre-processor, sc i ni.c, is described with a flowchart. Default values of all the input parameters are given in the pre-processor, but the user is able to select from other pre-defined values or enter new values. A sample calculation is made and the results are presented as plots and examples of the output files are shown. (au) 4 tabs., 28 ills., 17 refs

  4. A self-consistent model for polycrystal deformation. Description and implementation

    Energy Technology Data Exchange (ETDEWEB)

    Clausen, B.; Lorentzen, T.

    1997-04-01

    This report is a manual for the ANSI C implementation of an incremental elastic-plastic rate-insensitive self-consistent polycrystal deformation model based on (Hutchinson 1970). The model is furthermore described in the Ph.D. thesis by Clausen (Clausen 1997). The structure of the main program, sc{sub m}odel.c, and its subroutines are described with flow-charts. Likewise the pre-processor, sc{sub i}ni.c, is described with a flowchart. Default values of all the input parameters are given in the pre-processor, but the user is able to select from other pre-defined values or enter new values. A sample calculation is made and the results are presented as plots and examples of the output files are shown. (au) 4 tabs., 28 ills., 17 refs.

  5. Self-Consistent Generation of Primordial Continental Crust in Global Mantle Convection Models

    Science.gov (United States)

    Jain, C.; Rozel, A.; Tackley, P. J.

    2017-12-01

    We present the generation of primordial continental crust (TTG rocks) using self-consistent and evolutionary thermochemical mantle convection models (Tackley, PEPI 2008). Numerical modelling commonly shows that mantle convection and continents have strong feedbacks on each other. However in most studies, continents are inserted a priori while basaltic (oceanic) crust is generated self-consistently in some models (Lourenco et al., EPSL 2016). Formation of primordial continental crust happened by fractional melting and crystallisation in episodes of relatively rapid growth from late Archean to late Proterozoic eras (3-1 Ga) (Hawkesworth & Kemp, Nature 2006) and it has also been linked to the onset of plate tectonics around 3 Ga. It takes several stages of differentiation to generate Tonalite-Trondhjemite-Granodiorite (TTG) rocks or proto-continents. First, the basaltic magma is extracted from the pyrolitic mantle which is both erupted at the surface and intruded at the base of the crust. Second, it goes through eclogitic transformation and then partially melts to form TTGs (Rudnick, Nature 1995; Herzberg & Rudnick, Lithos 2012). TTGs account for the majority of the Archean continental crust. Based on the melting conditions proposed by Moyen (Lithos 2011), the feasibility of generating TTG rocks in numerical simulations has already been demonstrated by Rozel et al. (Nature, 2017). Here, we have developed the code further by parameterising TTG formation. We vary the ratio of intrusive (plutonic) and extrusive (volcanic) magmatism (Crisp, Volcanol. Geotherm. 1984) to study the relative volumes of three petrological TTG compositions as reported from field data (Moyen, Lithos 2011). Furthermore, we systematically vary parameters such as friction coefficient, initial core temperature and composition-dependent viscosity to investigate the global tectonic regime of early Earth. Continental crust can also be destroyed by subduction or delamination. We will investigate

  6. Self-consistent modeling of plasma response to impurity spreading from intense localized source

    International Nuclear Information System (INIS)

    Koltunov, Mikhail

    2012-07-01

    Non-hydrogen impurities unavoidably exist in hot plasmas of present fusion devices. They enter it intrinsically, due to plasma interaction with the wall of vacuum vessel, as well as are seeded for various purposes deliberately. Normally, the spots where injected particles enter the plasma are much smaller than its total surface. Under such conditions one has to expect a significant modification of local plasma parameters through various physical mechanisms, which, in turn, affect the impurity spreading. Self-consistent modeling of interaction between impurity and plasma is, therefore, not possible with linear approaches. A model based on the fluid description of electrons, main and impurity ions, and taking into account the plasma quasi-neutrality, Coulomb collisions of background and impurity charged particles, radiation losses, particle transport to bounding surfaces, is elaborated in this work. To describe the impurity spreading and the plasma response self-consistently, fluid equations for the particle, momentum and energy balances of various plasma components are solved by reducing them to ordinary differential equations for the time evolution of several parameters characterizing the solution in principal details: the magnitudes of plasma density and plasma temperatures in the regions of impurity localization and the spatial scales of these regions. The results of calculations for plasma conditions typical in tokamak experiments with impurity injection are presented. A new mechanism for the condensation phenomenon and formation of cold dense plasma structures is proposed.

  7. Consistent initial conditions for the Saint-Venant equations in river network modeling

    Directory of Open Access Journals (Sweden)

    C.-W. Yu

    2017-09-01

    Full Text Available Initial conditions for flows and depths (cross-sectional areas throughout a river network are required for any time-marching (unsteady solution of the one-dimensional (1-D hydrodynamic Saint-Venant equations. For a river network modeled with several Strahler orders of tributaries, comprehensive and consistent synoptic data are typically lacking and synthetic starting conditions are needed. Because of underlying nonlinearity, poorly defined or inconsistent initial conditions can lead to convergence problems and long spin-up times in an unsteady solver. Two new approaches are defined and demonstrated herein for computing flows and cross-sectional areas (or depths. These methods can produce an initial condition data set that is consistent with modeled landscape runoff and river geometry boundary conditions at the initial time. These new methods are (1 the pseudo time-marching method (PTM that iterates toward a steady-state initial condition using an unsteady Saint-Venant solver and (2 the steady-solution method (SSM that makes use of graph theory for initial flow rates and solution of a steady-state 1-D momentum equation for the channel cross-sectional areas. The PTM is shown to be adequate for short river reaches but is significantly slower and has occasional non-convergent behavior for large river networks. The SSM approach is shown to provide a rapid solution of consistent initial conditions for both small and large networks, albeit with the requirement that additional code must be written rather than applying an existing unsteady Saint-Venant solver.

  8. Towards a consistent geochemical model for prediction of uranium(VI) removal from groundwater by ferrihydrite

    International Nuclear Information System (INIS)

    Gustafsson, Jon Petter; Daessman, Ellinor; Baeckstroem, Mattias

    2009-01-01

    Uranium(VI), which is often elevated in granitoidic groundwaters, is known to adsorb strongly to Fe (hydr)oxides under certain conditions. This process can be used in water treatment to remove U(VI). To develop a consistent geochemical model for U(VI) adsorption to ferrihydrite, batch experiments were performed and previous data sets reviewed to optimize a set of surface complexation constants using the 3-plane CD-MUSIC model. To consider the effect of dissolved organic matter (DOM) on U(VI) speciation, new parameters for the Stockholm Humic Model (SHM) were optimized using previously published data. The model, which was constrained from available X-ray absorption fine structure (EXAFS) spectroscopy evidence, fitted the data well when the surface sites were divided into low- and high-affinity binding sites. Application of the model concept to other published data sets revealed differences in the reactivity of different ferrihydrites towards U(VI). Use of the optimized SHM parameters for U(VI)-DOM complexation showed that this process is important for U(VI) speciation at low pH. However in neutral to alkaline waters with substantial carbonate present, Ca-U-CO 3 complexes predominate. The calibrated geochemical model was used to simulate U(VI) adsorption to ferrihydrite for a hypothetical groundwater in the presence of several competitive ions. The results showed that U(VI) adsorption was strong between pH 5 and 8. Also near the calcite saturation limit, where U(VI) adsorption was weakest according to the model, the adsorption percentage was predicted to be >80%. Hence U(VI) adsorption to ferrihydrite-containing sorbents may be used as a method to bring down U(VI) concentrations to acceptable levels in groundwater

  9. Thermodynamically Consistent Algorithms for the Solution of Phase-Field Models

    KAUST Repository

    Vignal, Philippe

    2016-02-11

    Phase-field models are emerging as a promising strategy to simulate interfacial phenomena. Rather than tracking interfaces explicitly as done in sharp interface descriptions, these models use a diffuse order parameter to monitor interfaces implicitly. This implicit description, as well as solid physical and mathematical footings, allow phase-field models to overcome problems found by predecessors. Nonetheless, the method has significant drawbacks. The phase-field framework relies on the solution of high-order, nonlinear partial differential equations. Solving these equations entails a considerable computational cost, so finding efficient strategies to handle them is important. Also, standard discretization strategies can many times lead to incorrect solutions. This happens because, for numerical solutions to phase-field equations to be valid, physical conditions such as mass conservation and free energy monotonicity need to be guaranteed. In this work, we focus on the development of thermodynamically consistent algorithms for time integration of phase-field models. The first part of this thesis focuses on an energy-stable numerical strategy developed for the phase-field crystal equation. This model was put forward to model microstructure evolution. The algorithm developed conserves, guarantees energy stability and is second order accurate in time. The second part of the thesis presents two numerical schemes that generalize literature regarding energy-stable methods for conserved and non-conserved phase-field models. The time discretization strategies can conserve mass if needed, are energy-stable, and second order accurate in time. We also develop an adaptive time-stepping strategy, which can be applied to any second-order accurate scheme. This time-adaptive strategy relies on a backward approximation to give an accurate error estimator. The spatial discretization, in both parts, relies on a mixed finite element formulation and isogeometric analysis. The codes are

  10. Consistent post-reaction vibrational energy redistribution in DSMC simulations using TCE model

    Science.gov (United States)

    Borges Sebastião, Israel; Alexeenko, Alina

    2016-10-01

    The direct simulation Monte Carlo (DSMC) method has been widely applied to study shockwaves, hypersonic reentry flows, and other nonequilibrium flow phenomena. Although there is currently active research on high-fidelity models based on ab initio data, the total collision energy (TCE) and Larsen-Borgnakke (LB) models remain the most often used chemistry and relaxation models in DSMC simulations, respectively. The conventional implementation of the discrete LB model, however, may not satisfy detailed balance when recombination and exchange reactions play an important role in the flow energy balance. This issue can become even more critical in reacting mixtures involving polyatomic molecules, such as in combustion. In this work, this important shortcoming is addressed and an empirical approach to consistently specify the post-reaction vibrational states close to thermochemical equilibrium conditions is proposed within the TCE framework. Following Bird's quantum-kinetic (QK) methodology for populating post-reaction states, the new TCE-based approach involves two main steps. The state-specific TCE reaction probabilities for a forward reaction are first pre-computed from equilibrium 0-D simulations. These probabilities are then employed to populate the post-reaction vibrational states of the corresponding reverse reaction. The new approach is illustrated by application to exchange and recombination reactions relevant to H2-O2 combustion processes.

  11. Consistency of climate change projections from multiple global and regional model intercomparison projects

    Science.gov (United States)

    Fernández, J.; Frías, M. D.; Cabos, W. D.; Cofiño, A. S.; Domínguez, M.; Fita, L.; Gaertner, M. A.; García-Díez, M.; Gutiérrez, J. M.; Jiménez-Guerrero, P.; Liguori, G.; Montávez, J. P.; Romera, R.; Sánchez, E.

    2018-03-01

    We present an unprecedented ensemble of 196 future climate projections arising from different global and regional model intercomparison projects (MIPs): CMIP3, CMIP5, ENSEMBLES, ESCENA, EURO- and Med-CORDEX. This multi-MIP ensemble includes all regional climate model (RCM) projections publicly available to date, along with their driving global climate models (GCMs). We illustrate consistent and conflicting messages using continental Spain and the Balearic Islands as target region. The study considers near future (2021-2050) changes and their dependence on several uncertainty sources sampled in the multi-MIP ensemble: GCM, future scenario, internal variability, RCM, and spatial resolution. This initial work focuses on mean seasonal precipitation and temperature changes. The results show that the potential GCM-RCM combinations have been explored very unevenly, with favoured GCMs and large ensembles of a few RCMs that do not respond to any ensemble design. Therefore, the grand-ensemble is weighted towards a few models. The selection of a balanced, credible sub-ensemble is challenged in this study by illustrating several conflicting responses between the RCM and its driving GCM and among different RCMs. Sub-ensembles from different initiatives are dominated by different uncertainty sources, being the driving GCM the main contributor to uncertainty in the grand-ensemble. For this analysis of the near future changes, the emission scenario does not lead to a strong uncertainty. Despite the extra computational effort, for mean seasonal changes, the increase in resolution does not lead to important changes.

  12. Physically-consistent wall boundary conditions for the k-ω turbulence model

    DEFF Research Database (Denmark)

    Fuhrman, David R.; Dixen, Martin; Jacobsen, Niels Gjøl

    2010-01-01

    A model solving Reynolds-averaged Navier–Stokes equations, coupled with k-v turbulence closure, is used to simulate steady channel flow on both hydraulically smooth and rough beds. Novel experimental data are used as model validation, with k measured directly from all three components of the fluc......A model solving Reynolds-averaged Navier–Stokes equations, coupled with k-v turbulence closure, is used to simulate steady channel flow on both hydraulically smooth and rough beds. Novel experimental data are used as model validation, with k measured directly from all three components...... of the fluctuating velocity signal. Both conventional k = 0 and dk/dy = 0 wall boundary conditions are considered. Results indicate that either condition can provide accurate solutions, for the bulk of the flow, over both smooth and rough beds. It is argued that the zero-gradient condition is more consistent...... with the near wall physics, however, as it allows direct integration through a viscous sublayer near smooth walls, while avoiding a viscous sublayer near rough walls. This is in contrast to the conventional k = 0 wall boundary condition, which forces resolution of a viscous sublayer in all circumstances...

  13. Consistency and discrepancy in the atmospheric response to Arctic sea-ice loss across climate models

    Science.gov (United States)

    Screen, James A.; Deser, Clara; Smith, Doug M.; Zhang, Xiangdong; Blackport, Russell; Kushner, Paul J.; Oudar, Thomas; McCusker, Kelly E.; Sun, Lantao

    2018-03-01

    The decline of Arctic sea ice is an integral part of anthropogenic climate change. Sea-ice loss is already having a significant impact on Arctic communities and ecosystems. Its role as a cause of climate changes outside of the Arctic has also attracted much scientific interest. Evidence is mounting that Arctic sea-ice loss can affect weather and climate throughout the Northern Hemisphere. The remote impacts of Arctic sea-ice loss can only be properly represented using models that simulate interactions among the ocean, sea ice, land and atmosphere. A synthesis of six such experiments with different models shows consistent hemispheric-wide atmospheric warming, strongest in the mid-to-high-latitude lower troposphere; an intensification of the wintertime Aleutian Low and, in most cases, the Siberian High; a weakening of the Icelandic Low; and a reduction in strength and southward shift of the mid-latitude westerly winds in winter. The atmospheric circulation response seems to be sensitive to the magnitude and geographic pattern of sea-ice loss and, in some cases, to the background climate state. However, it is unclear whether current-generation climate models respond too weakly to sea-ice change. We advocate for coordinated experiments that use different models and observational constraints to quantify the climate response to Arctic sea-ice loss.

  14. Consistent modelling of wind turbine noise propagation from source to receiver.

    Science.gov (United States)

    Barlas, Emre; Zhu, Wei Jun; Shen, Wen Zhong; Dag, Kaya O; Moriarty, Patrick

    2017-11-01

    The unsteady nature of wind turbine noise is a major reason for annoyance. The variation of far-field sound pressure levels is not only caused by the continuous change in wind turbine noise source levels but also by the unsteady flow field and the ground characteristics between the turbine and receiver. To take these phenomena into account, a consistent numerical technique that models the sound propagation from the source to receiver is developed. Large eddy simulation with an actuator line technique is employed for the flow modelling and the corresponding flow fields are used to simulate sound generation and propagation. The local blade relative velocity, angle of attack, and turbulence characteristics are input to the sound generation model. Time-dependent blade locations and the velocity between the noise source and receiver are considered within a quasi-3D propagation model. Long-range noise propagation of a 5 MW wind turbine is investigated. Sound pressure level time series evaluated at the source time are studied for varying wind speeds, surface roughness, and ground impedances within a 2000 m radius from the turbine.

  15. Model for ICRF fast wave current drive in self-consistent MHD equilibria

    International Nuclear Information System (INIS)

    Bonoli, P.T.; Englade, R.C.; Porkolab, M.; Fenstermacher, M.E.

    1993-01-01

    Recently, a model for fast wave current drive in the ion cyclotron radio frequency (ICRF) range was incorporated into the current drive and MHD equilibrium code ACCOME. The ACCOME model combines a free boundary solution of the Grad Shafranov equation with the calculation of driven currents due to neutral beam injection, lower hybrid (LH) waves, bootstrap effects, and ICRF fast waves. The equilibrium and current drive packages iterate between each other to obtain an MHD equilibrium which is consistent with the profiles of driven current density. The ICRF current drive package combines a toroidal full-wave code (FISIC) with a parameterization of the current drive efficiency obtained from an adjoint solution of the Fokker Planck equation. The electron absorption calculation in the full-wave code properly accounts for the combined effects of electron Landau damping (ELD) and transit time magnetic pumping (TTMP), assuming a Maxwellian (or bi-Maxwellian) electron distribution function. Furthermore, the current drive efficiency includes the effects of particle trapping, momentum conserving corrections to the background Fokker Planck collision operator, and toroidally induced variations in the parallel wavenumbers of the injected ICRF waves. This model has been used to carry out detailed studies of advanced physics scenarios in the proposed Tokamak Physics Experiment (TPX). Results are shown, for example, which demonstrate the possibility of achieving stable equilibria at high beta and high bootstrap current fraction in TPX. Model results are also shown for the proposed ITER device

  16. Development of a 3D consistent 1D neutronics model for reactor core simulation

    International Nuclear Information System (INIS)

    Lee, Ki Bog; Joo, Han Gyu; Cho, Byung Oh; Zee, Sung Quun

    2001-02-01

    In this report a 3D consistent 1D model based on nonlinear analytic nodal method is developed to reproduce the 3D results. During the derivation, the current conservation factor (CCF) is introduced which guarantees the same axial neutron currents obtained from the 1D equation as the 3D reference values. Furthermore in order to properly use 1D group constants, a new 1D group constants representation scheme employing tables for the fuel temperature, moderator density and boron concentration is developed and functionalized for the control rod tip position. To test the 1D kinetics model with CCF, several steady state and transient calculations were performed and compared with 3D reference values. The errors of K-eff values were reduced about one tenth when using CCF without significant computational overhead. And the errors of power distribution were decreased to the range of one fifth or tenth at steady state calculation. The 1D kinetics model with CCF and the 1D group constant functionalization employing tables as a function of control rod tip position can provide preciser results at the steady state and transient calculation. Thus it is expected that the 1D kinetics model derived in this report can be used in the safety analysis, reactor real time simulation coupled with system analysis code, operator support system etc.

  17. A Time-Dependent Λ and G Cosmological Model Consistent with Cosmological Constraints

    Directory of Open Access Journals (Sweden)

    L. Kantha

    2016-01-01

    Full Text Available The prevailing constant Λ-G cosmological model agrees with observational evidence including the observed red shift, Big Bang Nucleosynthesis (BBN, and the current rate of acceleration. It assumes that matter contributes 27% to the current density of the universe, with the rest (73% coming from dark energy represented by the Einstein cosmological parameter Λ in the governing Friedmann-Robertson-Walker equations, derived from Einstein’s equations of general relativity. However, the principal problem is the extremely small value of the cosmological parameter (~10−52 m2. Moreover, the dark energy density represented by Λ is presumed to have remained unchanged as the universe expanded by 26 orders of magnitude. Attempts to overcome this deficiency often invoke a variable Λ-G model. Cosmic constraints from action principles require that either both G and Λ remain time-invariant or both vary in time. Here, we propose a variable Λ-G cosmological model consistent with the latest red shift data, the current acceleration rate, and BBN, provided the split between matter and dark energy is 18% and 82%. Λ decreases (Λ~τ-2, where τ is the normalized cosmic time and G increases (G~τn with cosmic time. The model results depend only on the chosen value of Λ at present and in the far future and not directly on G.

  18. A paradigm shift toward a consistent modeling framework to assess climate impacts

    Science.gov (United States)

    Monier, E.; Paltsev, S.; Sokolov, A. P.; Fant, C.; Chen, H.; Gao, X.; Schlosser, C. A.; Scott, J. R.; Dutkiewicz, S.; Ejaz, Q.; Couzo, E. A.; Prinn, R. G.; Haigh, M.

    2017-12-01

    Estimates of physical and economic impacts of future climate change are subject to substantial challenges. To enrich the currently popular approaches of assessing climate impacts by evaluating a damage function or by multi-model comparisons based on the Representative Concentration Pathways (RCPs), we focus here on integrating impacts into a self-consistent coupled human and Earth system modeling framework that includes modules that represent multiple physical impacts. In a sample application we show that this framework is capable of investigating the physical impacts of climate change and socio-economic stressors. The projected climate impacts vary dramatically across the globe in a set of scenarios with global mean warming ranging between 2.4°C and 3.6°C above pre-industrial by 2100. Unabated emissions lead to substantial sea level rise, acidification that impacts the base of the oceanic food chain, air pollution that exceeds health standards by tenfold, water stress that impacts an additional 1 to 2 billion people globally and agricultural productivity that decreases substantially in many parts of the world. We compare the outcomes from these forward-looking scenarios against the common goal described by the target-driven scenario of 2°C, which results in much smaller impacts. It is challenging for large internationally coordinated exercises to respond quickly to new policy targets. We propose that a paradigm shift toward a self-consistent modeling framework to assess climate impacts is needed to produce information relevant to evolving global climate policy and mitigation strategies in a timely way.

  19. Net Rotation of the Lithosphere in Mantle Convection Models with Self-consistent Plate Generation

    Science.gov (United States)

    Gerault, M.; Coltice, N.

    2017-12-01

    Lateral variations in the viscosity structure of the lithosphere and the mantle give rise to a discordant motion between the two. In a deep mantle reference frame, this motion is called the net rotation of the lithosphere. Plate motion reconstructions, mantle flow computations, and inferences from seismic anisotropy all indicate some amount of net rotation using different mantle reference frames. While the direction of rotation is somewhat consistent across studies, the predicted amplitudes range from 0.1 deg/Myr to 0.3 deg/Myr at the present-day. How net rotation rates could have differed in the past is also a subject of debate and strong geodynamic arguments are missing from the discussion. This study provides the first net rotation calculations in 3-D spherical mantle convection models with self-consistent plate generation. We run the computations for billions of years of numerical integration. We look into how sensitive the net rotation is to major tectonic events, such as subduction initiation, continental breakup and plate reorganisations, and whether some governing principles from the models could guide plate motion reconstructions. The mantle convection problem is solved with the finite volume code StagYY using a visco-pseudo-plastic rheology. Mantle flow velocities are solely driven by buoyancy forces internal to the system, with free slip upper and lower boundary conditions. We investigate how the yield stress, the mantle viscosity structure and the properties of continents affect the net rotation over time. Models with large lateral viscosity variations from continents predict net rotations that are at least threefold faster than those without continents. Models where continents cover a third of the surface produce net rotation rates that vary from nearly zero to over 0.3 deg/Myr with rapide increase during continental breakup. The pole of rotation appears to migrate along no particular path. For all models, regardless of the yield stress and the

  20. Compositional descriptor-based recommender system for the materials discovery

    Science.gov (United States)

    Seko, Atsuto; Hayashi, Hiroyuki; Tanaka, Isao

    2018-06-01

    Structures and properties of many inorganic compounds have been collected historically. However, it only covers a very small portion of possible inorganic crystals, which implies the presence of numerous currently unknown compounds. A powerful machine-learning strategy is mandatory to discover new inorganic compounds from all chemical combinations. Herein we propose a descriptor-based recommender-system approach to estimate the relevance of chemical compositions where crystals can be formed [i.e., chemically relevant compositions (CRCs)]. In addition to data-driven compositional similarity used in the literature, the use of compositional descriptors as a prior knowledge is helpful for the discovery of new compounds. We validate our recommender systems in two ways. First, one database is used to construct a model, while another is used for the validation. Second, we estimate the phase stability for compounds at expected CRCs using density functional theory calculations.

  1. Self-consistent Random Phase Approximation applied to a schematic model of the field theory

    International Nuclear Information System (INIS)

    Bertrand, Thierry

    1998-01-01

    The self-consistent Random Phase Approximation (SCRPA) is a method allowing in the mean-field theory inclusion of the correlations in the ground and excited states. It has the advantage of not violating the Pauli principle in contrast to RPA, that is based on the quasi-bosonic approximation; in addition, numerous applications in different domains of physics, show a possible variational character. However, the latter should be formally demonstrated. The first model studied with SCRPA is the anharmonic oscillator in the region where one of its symmetries is spontaneously broken. The ground state energy is reproduced by SCRPA more accurately than RPA, with no violation of the Ritz variational principle, what is not the case for the latter approximation. The success of SCRPA is the the same in case of ground state energy for a model mixing bosons and fermions. At the transition point the SCRPA is correcting RPA drastically, but far from this region the correction becomes negligible, both methods being of similar precision. In the deformed region in the case of RPA a spurious mode occurred due to the microscopical character of the model.. The SCRPA may also reproduce this mode very accurately and actually it coincides with an excitation in the exact spectrum

  2. Self-Consistent Atmosphere Models of the Most Extreme Hot Jupiters

    Science.gov (United States)

    Lothringer, Joshua; Barman, Travis

    2018-01-01

    We present a detailed look at self-consistent PHOENIX atmosphere models of the most highly irradiated hot Jupiters known to exist. These hot Jupiters typically have equilibrium temperatures approaching and sometimes exceeding 3000 K, orbiting A, F, and early-G type stars on orbits less than 0.03 AU (10x closer than Mercury is to the Sun). The most extreme example, KELT-9b, is the hottest known hot Jupiter with a measured dayside temperature of 4600 K. Many of the planets we model have recently attracted attention with high profile discoveries, including temperature inversions in WASP-33b and WASP-121, changing phase curve offsets possibly caused by magnetohydrodymanic effects in HAT-P-7b, and TiO in WASP-19b. Our modeling provides a look at the a priori expectations for these planets and helps us understand these recent discoveries. We show that, in the hottest cases, all molecules are dissociated down to relatively high pressures. These planets may have detectable temperature inversions, more akin to thermospheres than stratospheres in that an optical absorber like TiO or VO is not needed. Instead, the inversions are created by a lack of cooling in the IR combined with heating from atoms and ions at UV and blue optical wavelengths. We also reevaluate some of the assumptions that have been made in retrieval analyses of these planets.

  3. Methodology and consistency of slant and vertical assessments for ionospheric electron content models

    Science.gov (United States)

    Hernández-Pajares, Manuel; Roma-Dollase, David; Krankowski, Andrzej; García-Rigo, Alberto; Orús-Pérez, Raül

    2017-12-01

    A summary of the main concepts on global ionospheric map(s) [hereinafter GIM(s)] of vertical total electron content (VTEC), with special emphasis on their assessment, is presented in this paper. It is based on the experience accumulated during almost two decades of collaborative work in the context of the international global navigation satellite systems (GNSS) service (IGS) ionosphere working group. A representative comparison of the two main assessments of ionospheric electron content models (VTEC-altimeter and difference of Slant TEC, based on independent global positioning system data GPS, dSTEC-GPS) is performed. It is based on 26 GPS receivers worldwide distributed and mostly placed on islands, from the last quarter of 2010 to the end of 2016. The consistency between dSTEC-GPS and VTEC-altimeter assessments for one of the most accurate IGS GIMs (the tomographic-kriging GIM `UQRG' computed by UPC) is shown. Typical error RMS values of 2 TECU for VTEC-altimeter and 0.5 TECU for dSTEC-GPS assessments are found. And, as expected by following a simple random model, there is a significant correlation between both RMS and specially relative errors, mainly evident when large enough number of observations per pass is considered. The authors expect that this manuscript will be useful for new analysis contributor centres and in general for the scientific and technical community interested in simple and truly external ways of validating electron content models of the ionosphere.

  4. Providing comprehensive and consistent access to astronomical observatory archive data: the NASA archive model

    Science.gov (United States)

    McGlynn, Thomas; Fabbiano, Giuseppina; Accomazzi, Alberto; Smale, Alan; White, Richard L.; Donaldson, Thomas; Aloisi, Alessandra; Dower, Theresa; Mazzerella, Joseph M.; Ebert, Rick; Pevunova, Olga; Imel, David; Berriman, Graham B.; Teplitz, Harry I.; Groom, Steve L.; Desai, Vandana R.; Landry, Walter

    2016-07-01

    Since the turn of the millennium a constant concern of astronomical archives have begun providing data to the public through standardized protocols unifying data from disparate physical sources and wavebands across the electromagnetic spectrum into an astronomical virtual observatory (VO). In October 2014, NASA began support for the NASA Astronomical Virtual Observatories (NAVO) program to coordinate the efforts of NASA astronomy archives in providing data to users through implementation of protocols agreed within the International Virtual Observatory Alliance (IVOA). A major goal of the NAVO collaboration has been to step back from a piecemeal implementation of IVOA standards and define what the appropriate presence for the US and NASA astronomy archives in the VO should be. This includes evaluating what optional capabilities in the standards need to be supported, the specific versions of standards that should be used, and returning feedback to the IVOA, to support modifications as needed. We discuss a standard archive model developed by the NAVO for data archive presence in the virtual observatory built upon a consistent framework of standards defined by the IVOA. Our standard model provides for discovery of resources through the VO registries, access to observation and object data, downloads of image and spectral data and general access to archival datasets. It defines specific protocol versions, minimum capabilities, and all dependencies. The model will evolve as the capabilities of the virtual observatory and needs of the community change.

  5. First results of GERDA Phase II and consistency with background models

    Science.gov (United States)

    Agostini, M.; Allardt, M.; Bakalyarov, A. M.; Balata, M.; Barabanov, I.; Baudis, L.; Bauer, C.; Bellotti, E.; Belogurov, S.; Belyaev, S. T.; Benato, G.; Bettini, A.; Bezrukov, L.; Bode1, T.; Borowicz, D.; Brudanin, V.; Brugnera, R.; Caldwell, A.; Cattadori, C.; Chernogorov, A.; D'Andrea, V.; Demidova, E. V.; Di Marco, N.; Domula, A.; Doroshkevich, E.; Egorov, V.; Falkenstein, R.; Frodyma, N.; Gangapshev, A.; Garfagnini, A.; Gooch, C.; Grabmayr, P.; Gurentsov, V.; Gusev, K.; Hakenmüller, J.; Hegai, A.; Heisel, M.; Hemmer, S.; Hofmann, W.; Hult, M.; Inzhechik, L. V.; Janicskó Csáthy, J.; Jochum, J.; Junker, M.; Kazalov, V.; Kihm, T.; Kirpichnikov, I. V.; Kirsch, A.; Kish, A.; Klimenko, A.; Kneißl, R.; Knöpfle, K. T.; Kochetov, O.; Kornoukhov, V. N.; Kuzminov, V. V.; Laubenstein, M.; Lazzaro, A.; Lebedev, V. I.; Lehnert, B.; Liao, H. Y.; Lindner, M.; Lippi, I.; Lubashevskiy, A.; Lubsandorzhiev, B.; Lutter, G.; Macolino, C.; Majorovits, B.; Maneschg, W.; Medinaceli, E.; Miloradovic, M.; Mingazheva, R.; Misiaszek, M.; Moseev, P.; Nemchenok, I.; Palioselitis, D.; Panas, K.; Pandola, L.; Pelczar, K.; Pullia, A.; Riboldi, S.; Rumyantseva, N.; Sada, C.; Salamida, F.; Salathe, M.; Schmitt, C.; Schneider, B.; Schönert, S.; Schreiner, J.; Schulz, O.; Schütz, A.-K.; Schwingenheuer, B.; Selivanenko, O.; Shevzik, E.; Shirchenko, M.; Simgen, H.; Smolnikov, A.; Stanco, L.; Vanhoefer, L.; Vasenko, A. A.; Veresnikova, A.; von Sturm, K.; Wagner, V.; Wegmann, A.; Wester, T.; Wiesinger, C.; Wojcik, M.; Yanovich, E.; Zhitnikov, I.; Zhukov, S. V.; Zinatulina, D.; Zuber, K.; Zuzel, G.

    2017-01-01

    The GERDA (GERmanium Detector Array) is an experiment for the search of neutrinoless double beta decay (0νββ) in 76Ge, located at Laboratori Nazionali del Gran Sasso of INFN (Italy). GERDA operates bare high purity germanium detectors submersed in liquid Argon (LAr). Phase II of data-taking started in Dec 2015 and is currently ongoing. In Phase II 35 kg of germanium detectors enriched in 76Ge including thirty newly produced Broad Energy Germanium (BEGe) detectors is operating to reach an exposure of 100 kg·yr within about 3 years data taking. The design goal of Phase II is to reduce the background by one order of magnitude to get the sensitivity for T1/20ν = O≤ft( {{{10}26}} \\right){{ yr}}. To achieve the necessary background reduction, the setup was complemented with LAr veto. Analysis of the background spectrum of Phase II demonstrates consistency with the background models. Furthermore 226Ra and 232Th contamination levels consistent with screening results. In the first Phase II data release we found no hint for a 0νββ decay signal and place a limit of this process T1/20ν > 5.3 \\cdot {1025} yr (90% C.L., sensitivity 4.0·1025 yr). First results of GERDA Phase II will be presented.

  6. The self-consistent field model for Fermi systems with account of three-body interactions

    Directory of Open Access Journals (Sweden)

    Yu.M. Poluektov

    2015-12-01

    Full Text Available On the basis of a microscopic model of self-consistent field, the thermodynamics of the many-particle Fermi system at finite temperatures with account of three-body interactions is built and the quasiparticle equations of motion are obtained. It is shown that the delta-like three-body interaction gives no contribution into the self-consistent field, and the description of three-body forces requires their nonlocality to be taken into account. The spatially uniform system is considered in detail, and on the basis of the developed microscopic approach general formulas are derived for the fermion's effective mass and the system's equation of state with account of contribution from three-body forces. The effective mass and pressure are numerically calculated for the potential of "semi-transparent sphere" type at zero temperature. Expansions of the effective mass and pressure in powers of density are obtained. It is shown that, with account of only pair forces, the interaction of repulsive character reduces the quasiparticle effective mass relative to the mass of a free particle, and the attractive interaction raises the effective mass. The question of thermodynamic stability of the Fermi system is considered and the three-body repulsive interaction is shown to extend the region of stability of the system with the interparticle pair attraction. The quasiparticle energy spectrum is calculated with account of three-body forces.

  7. Height-Diameter Models for Mixed-Species Forests Consisting of Spruce, Fir, and Beech

    Directory of Open Access Journals (Sweden)

    Petráš Rudolf

    2014-06-01

    Full Text Available Height-diameter models define the general relationship between the tree height and diameter at each growth stage of the forest stand. This paper presents generalized height-diameter models for mixed-species forest stands consisting of Norway spruce (Picea abies Karst., Silver fir (Abies alba L., and European beech (Fagus sylvatica L. from Slovakia. The models were derived using two growth functions from the exponential family: the two-parameter Michailoff and three-parameter Korf functions. Generalized height-diameter functions must normally be constrained to pass through the mean stand diameter and height, and then the final growth model has only one or two parameters to be estimated. These “free” parameters are then expressed over the quadratic mean diameter, height and stand age and the final mathematical form of the model is obtained. The study material included 50 long-term experimental plots located in the Western Carpathians. The plots were established 40-50 years ago and have been repeatedly measured at 5 to 10-year intervals. The dataset includes 7,950 height measurements of spruce, 21,661 of fir and 5,794 of beech. As many as 9 regression models were derived for each species. Although the “goodness of fit” of all models showed that they were generally well suited for the data, the best results were obtained for silver fir. The coefficient of determination ranged from 0.946 to 0.948, RMSE (m was in the interval 1.94-1.97 and the bias (m was -0.031 to 0.063. Although slightly imprecise parameter estimation was established for spruce, the estimations of the regression parameters obtained for beech were quite less precise. The coefficient of determination for beech was 0.854-0.860, RMSE (m 2.67-2.72, and the bias (m ranged from -0.144 to -0.056. The majority of models using Korf’s formula produced slightly better estimations than Michailoff’s, and it proved immaterial which estimated parameter was fixed and which parameters

  8. Geometry and time scales of self-consistent orbits in a modified SU(2) model

    International Nuclear Information System (INIS)

    Jezek, D.M.; Hernandez, E.S.; Solari, H.G.

    1986-01-01

    We investigate the time-dependent Hartree-Fock flow pattern of a two-level many fermion system interacting via a two-body interaction which does not preserve the parity symmetry of standard SU(2) models. The geometrical features of the time-dependent Hartree-Fock energy surface are analyzed and a phase instability is clearly recognized. The time evolution of one-body observables along self-consistent and exact trajectories are examined together with the overlaps between both orbits. Typical time scales for the determinantal motion can be set and the validity of the time-dependent Hartree-Fock approach in the various regions of quasispin phase space is discussed

  9. Self-consistent model of the Rayleigh--Taylor instability in ablatively accelerated laser plasma

    International Nuclear Information System (INIS)

    Bychkov, V.V.; Golberg, S.M.; Liberman, M.A.

    1994-01-01

    A self-consistent approach to the problem of the growth rate of the Rayleigh--Taylor instability in laser accelerated targets is developed. The analytical solution of the problem is obtained by solving the complete system of the hydrodynamical equations which include both thermal conductivity and energy release due to absorption of the laser light. The developed theory provides a rigorous justification for the supplementary boundary condition in the limiting case of the discontinuity model. An analysis of the suppression of the Rayleigh--Taylor instability by the ablation flow is done and it is found that there is a good agreement between the obtained solution and the approximate formula σ = 0.9√gk - 3u 1 k, where g is the acceleration, u 1 is the ablation velocity. This paper discusses different regimes of the ablative stabilization and compares them with previous analytical and numerical works

  10. Self-consistent finite-temperature model of atom-laser coherence properties

    International Nuclear Information System (INIS)

    Fergusson, J.R.; Geddes, A.J.; Hutchinson, D.A.W.

    2005-01-01

    We present a mean-field model of a continuous-wave atom laser with Raman output coupling. The noncondensate is pumped at a fixed input rate which, in turn, pumps the condensate through a two-body scattering process obeying the Fermi golden rule. The gas is then coupled out by a Gaussian beam from the system, and the temperature and particle number are self-consistently evaluated against equilibrium constraints. We observe the dependence of the second-order coherence of the output upon the width of the output-coupling beam, and note that even in the presence of a highly coherent trapped gas, perfect coherence of the output matter wave is not guaranteed

  11. Homogenization of linearly anisotropic scattering cross sections in a consistent B1 heterogeneous leakage model

    International Nuclear Information System (INIS)

    Marleau, G.; Debos, E.

    1998-01-01

    One of the main problems encountered in cell calculations is that of spatial homogenization where one associates to an heterogeneous cell an homogeneous set of cross sections. The homogenization process is in fact trivial when a totally reflected cell without leakage is fully homogenized since it involved only a flux-volume weighting of the isotropic cross sections. When anisotropic leakages models are considered, in addition to homogenizing isotropic cross sections, the anisotropic scattering cross section must also be considered. The simple option, which consists of using the same homogenization procedure for both the isotropic and anisotropic components of the scattering cross section, leads to inconsistencies between the homogeneous and homogenized transport equation. Here we will present a method for homogenizing the anisotropic scattering cross sections that will resolve these inconsistencies. (author)

  12. Deconstructing field-induced ketene isomerization through Lagrangian descriptors.

    Science.gov (United States)

    Craven, Galen T; Hernandez, Rigoberto

    2016-02-07

    The time-dependent geometrical separatrices governing state transitions in field-induced ketene isomerization are constructed using the method of Lagrangian descriptors. We obtain the stable and unstable manifolds of time-varying transition states as dynamic phase space objects governing configurational changes when the ketene molecule is subjected to an oscillating electric field. The dynamics of the isomerization reaction are modeled through classical trajectory studies on the Gezelter-Miller potential energy surface and an approximate dipole moment model which is coupled to a time-dependent electric field. We obtain a representation of the reaction geometry, over varying field strengths and oscillation frequencies, by partitioning an initial phase space into basins labeled according to which product state is reached at a given time. The borders between these basins are in agreement with those obtained using Lagrangian descriptors, even in regimes exhibiting chaotic dynamics. Major outcomes of this work are: validation and extension of a transition state theory framework built from Lagrangian descriptors, elaboration of the applicability for this theory to periodically- and aperiodically-driven molecular systems, and prediction of regimes in which isomerization of ketene and its derivatives may be controlled using an external field.

  13. The Consistent Kinetics Porosity (CKP) Model: A Theory for the Mechanical Behavior of Moderately Porous Solids

    Energy Technology Data Exchange (ETDEWEB)

    BRANNON,REBECCA M.

    2000-11-01

    A theory is developed for the response of moderately porous solids (no more than {approximately}20% void space) to high-strain-rate deformations. The model is consistent because each feature is incorporated in a manner that is mathematically compatible with the other features. Unlike simple p-{alpha} models, the onset of pore collapse depends on the amount of shear present. The user-specifiable yield function depends on pressure, effective shear stress, and porosity. The elastic part of the strain rate is linearly related to the stress rate, with nonlinear corrections from changes in the elastic moduli due to pore collapse. Plastically incompressible flow of the matrix material allows pore collapse and an associated macroscopic plastic volume change. The plastic strain rate due to pore collapse/growth is taken normal to the yield surface. If phase transformation and/or pore nucleation are simultaneously occurring, the inelastic strain rate will be non-normal to the yield surface. To permit hardening, the yield stress of matrix material is treated as an internal state variable. Changes in porosity and matrix yield stress naturally cause the yield surface to evolve. The stress, porosity, and all other state variables vary in a consistent manner so that the stress remains on the yield surface throughout any quasistatic interval of plastic deformation. Dynamic loading allows the stress to exceed the yield surface via an overstress ordinary differential equation that is solved in closed form for better numerical accuracy. The part of the stress rate that causes no plastic work (i.e-, the part that has a zero inner product with the stress deviator and the identity tensor) is given by the projection of the elastic stressrate orthogonal to the span of the stress deviator and the identity tensor.The model, which has been numerically implemented in MIG format, has been exercised under a wide array of extremal loading and unloading paths. As will be discussed in a companion

  14. Modeling the Tendency for Music to Induce Movement in Humans: First Correlations with Low-Level Audio Descriptors across Music Genres

    Science.gov (United States)

    Madison, Guy; Gouyon, Fabien; Ullen, Fredrik; Hornstrom, Kalle

    2011-01-01

    "Groove" is often described as the experience of music that makes people tap their feet and want to dance. A high degree of consistency in ratings of groove across listeners indicates that physical properties of the sound signal contribute to groove (Madison, 2006). Here, correlations were assessed between listeners' ratings and a number…

  15. Self consistent solution of the tJ model in the overdoped regime

    Science.gov (United States)

    Shastry, B. Sriram; Hansen, Daniel

    2013-03-01

    Detailed results from a recent microscopic theory of extremely correlated Fermi liquids, applied to the t-J model in two dimensions, are presented. The theory is to second order in a parameter λ, and is valid in the overdoped regime of the tJ model. The solution reported here is from Ref, where relevant equations given in Ref are self consistently solved for the square lattice. Thermodynamic variables and the resistivity are displayed at various densities and T for two sets of band parameters. The momentum distribution function and the renormalized electronic dispersion, its width and asymmetry are reported along principal directions of the zone. The optical conductivity is calculated. The electronic spectral function A (k , ω) probed in ARPES, is detailed with different elastic scattering parameters to account for the distinction between LASER and synchrotron ARPES. A high (binding) energy waterfall feature, sensitively dependent on the band hopping parameter t' is noted. This work was supported by DOE under Grant No. FG02-06ER46319.

  16. Study of impurity effects on CFETR steady-state scenario by self-consistent integrated modeling

    Science.gov (United States)

    Shi, Nan; Chan, Vincent S.; Jian, Xiang; Li, Guoqiang; Chen, Jiale; Gao, Xiang; Shi, Shengyu; Kong, Defeng; Liu, Xiaoju; Mao, Shifeng; Xu, Guoliang

    2017-12-01

    Impurity effects on fusion performance of China fusion engineering test reactor (CFETR) due to extrinsic seeding are investigated. An integrated 1.5D modeling workflow evolves plasma equilibrium and all transport channels to steady state. The one modeling framework for integrated tasks framework is used to couple the transport solver, MHD equilibrium solver, and source and sink calculations. A self-consistent impurity profile constructed using a steady-state background plasma, which satisfies quasi-neutrality and true steady state, is presented for the first time. Studies are performed based on an optimized fully non-inductive scenario with varying concentrations of Argon (Ar) seeding. It is found that fusion performance improves before dropping off with increasing {{Z}\\text{eff}} , while the confinement remains at high level. Further analysis of transport for these plasmas shows that low-k ion temperature gradient modes dominate the turbulence. The decrease in linear growth rate and resultant fluxes of all channels with increasing {{Z}\\text{eff}} can be traced to impurity profile change by transport. The improvement in confinement levels off at higher {{Z}\\text{eff}} . Over the regime of study there is a competition between the suppressed transport and increasing radiation that leads to a peak in the fusion performance at {{Z}\\text{eff}} (~2.78 for CFETR). Extrinsic impurity seeding to control divertor heat load will need to be optimized around this value for best fusion performance.

  17. Modeling of LH current drive in self-consistent elongated tokamak MHD equilibria

    International Nuclear Information System (INIS)

    Blackfield, D.T.; Devoto, R.S.; Fenstermacher, M.E.; Bonoli, P.T.; Porkolab, M.; Yugo, J.

    1989-01-01

    Calculations of non-inductive current drive typically have been used with model MHD equilibria which are independently generated from an assumed toroidal current profile or from a fit to an experiment. Such a method can lead to serious errors since the driven current can dramatically alter the equilibrium and changes in the equilibrium B-fields can dramatically alter the current drive. The latter effect is quite pronounced in LH current drive where the ray trajectories are sensitive to the local values of the magnetic shear and the density gradient. In order to overcome these problems, we have modified a LH simulation code to accommodate elongated plasmas with numerically generated equilibria. The new LH module has been added to the ACCOME code which solves for current drive by neutral beams, electric fields, and bootstrap effects in a self-consistent 2-D equilibrium. We briefly describe the model in the next section and then present results of a study of LH current drive in ITER. 2 refs., 6 figs., 2 tabs

  18. Linking lipid architecture to bilayer structure and mechanics using self-consistent field modelling

    International Nuclear Information System (INIS)

    Pera, H.; Kleijn, J. M.; Leermakers, F. A. M.

    2014-01-01

    To understand how lipid architecture determines the lipid bilayer structure and its mechanics, we implement a molecularly detailed model that uses the self-consistent field theory. This numerical model accurately predicts parameters such as Helfrichs mean and Gaussian bending modulus k c and k ¯ and the preferred monolayer curvature J 0 m , and also delivers structural membrane properties like the core thickness, and head group position and orientation. We studied how these mechanical parameters vary with system variations, such as lipid tail length, membrane composition, and those parameters that control the lipid tail and head group solvent quality. For the membrane composition, negatively charged phosphatidylglycerol (PG) or zwitterionic, phosphatidylcholine (PC), and -ethanolamine (PE) lipids were used. In line with experimental findings, we find that the values of k c and the area compression modulus k A are always positive. They respond similarly to parameters that affect the core thickness, but differently to parameters that affect the head group properties. We found that the trends for k ¯ and J 0 m can be rationalised by the concept of Israelachivili's surfactant packing parameter, and that both k ¯ and J 0 m change sign with relevant parameter changes. Although typically k ¯ 0 m ≫0, especially at low ionic strengths. We anticipate that these changes lead to unstable membranes as these become vulnerable to pore formation or disintegration into lipid disks

  19. Self consistent MHD modeling of the solar wind from polar coronal holes

    International Nuclear Information System (INIS)

    Stewart, G. A.; Bravo, S.

    1996-01-01

    We have developed a 2D self consistent MHD model for solar wind flow from antisymmetric magnetic geometries. We present results in the case of a photospheric magnetic field which has a dipolar configuration, in order to investigate some of the general characteristics of the wind at solar minimum. As in previous studies, we find that the magnetic configuration is that of a closed field region (a coronal helmet belt) around the solar equator, extending up to about 1.6 R · , and two large open field regions centred over the poles (polar coronal holes), whose magnetic and plasma fluxes expand to fill both hemispheres in interplanetary space. In addition, we find that the different geometries of the magnetic field lines across each hole (from the almost radial central polar lines to the highly curved border equatorial lines) cause the solar wind to have greatly different properties depending on which region it flows from. We find that, even though our simplified model cannot produce realistic wind values, we can obtain a polar wind that is faster, less dense and hotter than equatorial wind, and found that, close to the Sun, there exists a sharp transition between the two wind types. As these characteristics coincide with observations we conclude that both fast and slow solar wind can originate from coronal holes, fast wind from the centre, slow wind from the border

  20. Quantum self-consistency of AdSxΣ brane models

    International Nuclear Information System (INIS)

    Flachi, Antonino; Pujolas, Oriol

    2003-01-01

    Continuing our previous work, we consider a class of higher dimensional brane models with the topology of AdS D 1 +1 xΣ, where Σ is a one-parameter compact manifold and two branes of codimension one are located at the orbifold fixed points. We consider a setup where such a solution arises from Einstein-Yang-Mills theory and evaluate the one-loop effective potential induced by gauge fields and by a generic bulk scalar field. We show that this type of brane model resolves the gauge hierarchy between the Planck and electroweak scales through redshift effects due to the warp factor a=e -πkr . The value of a is then fixed by minimizing the effective potential. We find that, as in the Randall-Sundrum case, the gauge field contribution to the effective potential stabilizes the hierarchy without fine-tuning as long as the Laplacian Δ Σ on Σ has a zero eigenvalue. Scalar fields can stabilize the hierarchy depending on the mass and the nonminimal coupling. We also address the quantum self-consistency of the solution, showing that the classical brane solution is not spoiled by quantum effects

  1. Modular Chemical Descriptor Language (MCDL: Stereochemical modules

    Directory of Open Access Journals (Sweden)

    Gakh Andrei A

    2011-01-01

    Full Text Available Abstract Background In our previous papers we introduced the Modular Chemical Descriptor Language (MCDL for providing a linear representation of chemical information. A subsequent development was the MCDL Java Chemical Structure Editor which is capable of drawing chemical structures from linear representations and generating MCDL descriptors from structures. Results In this paper we present MCDL modules and accompanying software that incorporate unique representation of molecular stereochemistry based on Cahn-Ingold-Prelog and Fischer ideas in constructing stereoisomer descriptors. The paper also contains additional discussions regarding canonical representation of stereochemical isomers, and brief algorithm descriptions of the open source LINDES, Java applet, and Open Babel MCDL processing module software packages. Conclusions Testing of the upgraded MCDL Java Chemical Structure Editor on compounds taken from several large and diverse chemical databases demonstrated satisfactory performance for storage and processing of stereochemical information in MCDL format.

  2. Local Descriptors of Dynamic and Nondynamic Correlation.

    Science.gov (United States)

    Ramos-Cordoba, Eloy; Matito, Eduard

    2017-06-13

    Quantitatively accurate electronic structure calculations rely on the proper description of electron correlation. A judicious choice of the approximate quantum chemistry method depends upon the importance of dynamic and nondynamic correlation, which is usually assesed by scalar measures. Existing measures of electron correlation do not consider separately the regions of the Cartesian space where dynamic or nondynamic correlation are most important. We introduce real-space descriptors of dynamic and nondynamic electron correlation that admit orbital decomposition. Integration of the local descriptors yields global numbers that can be used to quantify dynamic and nondynamic correlation. Illustrative examples over different chemical systems with varying electron correlation regimes are used to demonstrate the capabilities of the local descriptors. Since the expressions only require orbitals and occupation numbers, they can be readily applied in the context of local correlation methods, hybrid methods, density matrix functional theory, and fractional-occupancy density functional theory.

  3. Replenishing data descriptors in a DMA injection FIFO buffer

    Science.gov (United States)

    Archer, Charles J [Rochester, MN; Blocksome, Michael A [Rochester, MN; Cernohous, Bob R [Rochester, MN; Heidelberger, Philip [Cortlandt Manor, NY; Kumar, Sameer [White Plains, NY; Parker, Jeffrey J [Rochester, MN

    2011-10-11

    Methods, apparatus, and products are disclosed for replenishing data descriptors in a Direct Memory Access (`DMA`) injection first-in-first-out (`FIFO`) buffer that include: determining, by a messaging module on an origin compute node, whether a number of data descriptors in a DMA injection FIFO buffer exceeds a predetermined threshold, each data descriptor specifying an application message for transmission to a target compute node; queuing, by the messaging module, a plurality of new data descriptors in a pending descriptor queue if the number of the data descriptors in the DMA injection FIFO buffer exceeds the predetermined threshold; establishing, by the messaging module, interrupt criteria that specify when to replenish the injection FIFO buffer with the plurality of new data descriptors in the pending descriptor queue; and injecting, by the messaging module, the plurality of new data descriptors into the injection FIFO buffer in dependence upon the interrupt criteria.

  4. Self-consistent model of the low-latitude boundary layer

    International Nuclear Information System (INIS)

    Phan, T.D.; Sonnerup, B.U.Oe.; Lotko, W.

    1989-01-01

    A simple two-dimensional, steady state, viscous model of the dawnside and duskside low-latitude boundary layer (LLBL) has been developed. It incorporates coupling to the ionosphere via field-aligned currents and associated field-aligned potential drops, governed by a simple conductance law, and it describes boundary layer currents, magnetic fields, and plasma flow in a self-consistent manner. The magnetic field induced by these currents leads to two effects: (1) a diamagnetic depression of the magnetic field in the equatorial region and (2) bending of the field lines into parabolas in the xz plane with their vertices in the equatorial plane, at z = 0, and pointing in the flow direction, i.e., tailward. Both effects are strongest at the magnetopause edge of the boundary layer and vanish at the magnetospheric edge. The diamagnetic depression corresponds to an excess of plasma pressure in the equatorial boundary layer near the magnetopause. The boundary layer structure is governed by a fourth-order, nonlinear, ordinary differential equation in which one nondimensional parameter, the Hartmann number M, appears. A second parameter, introduced via the boundary conditions, is a nondimensional flow velocity v 0 * at the magnetopause. Numerical results from the model are presented and the possible use of observations to determine the model parameters is discussed. The main new contribution of the study is to provide a better description of the field and plasma configuration in the LLBL itself and to clarify in quantitative terms the circumstances in which induced magnetic fields become important

  5. Electron beam charging of insulators: A self-consistent flight-drift model

    International Nuclear Information System (INIS)

    Touzin, M.; Goeuriot, D.; Guerret-Piecourt, C.; Juve, D.; Treheux, D.; Fitting, H.-J.

    2006-01-01

    Electron beam irradiation and the self-consistent charge transport in bulk insulating samples are described by means of a new flight-drift model and an iterative computer simulation. Ballistic secondary electron and hole transport is followed by electron and hole drifts, their possible recombination and/or trapping in shallow and deep traps. The trap capture cross sections are the Poole-Frenkel-type temperature and field dependent. As a main result the spatial distributions of currents j(x,t), charges ρ(x,t), the field F(x,t), and the potential slope V(x,t) are obtained in a self-consistent procedure as well as the time-dependent secondary electron emission rate σ(t) and the surface potential V 0 (t). For bulk insulating samples the time-dependent distributions approach the final stationary state with j(x,t)=const=0 and σ=1. Especially for low electron beam energies E 0 G of a vacuum grid in front of the target surface. For high beam energies E 0 =10, 20, and 30 keV high negative surface potentials V 0 =-4, -14, and -24 kV are obtained, respectively. Besides open nonconductive samples also positive ion-covered samples and targets with a conducting and grounded layer (metal or carbon) on the surface have been considered as used in environmental scanning electron microscopy and common SEM in order to prevent charging. Indeed, the potential distributions V(x) are considerably small in magnitude and do not affect the incident electron beam neither by retarding field effects in front of the surface nor within the bulk insulating sample. Thus the spatial scattering and excitation distributions are almost not affected

  6. Towards three-dimensional continuum models of self-consistent along-strike megathrust segmentation

    Science.gov (United States)

    Pranger, Casper; van Dinther, Ylona; May, Dave; Le Pourhiet, Laetitia; Gerya, Taras

    2016-04-01

    into one algorithm. We are working towards presenting the first benchmarked 3D dynamic rupture models as an important step towards seismic cycle modelling of megathrust segmentation in a three-dimensional subduction setting with slow tectonic loading, self consistent fault development, and spontaneous seismicity.

  7. Fast human pose estimation using 3D Zernike descriptors

    Science.gov (United States)

    Berjón, Daniel; Morán, Francisco

    2012-03-01

    Markerless video-based human pose estimation algorithms face a high-dimensional problem that is frequently broken down into several lower-dimensional ones by estimating the pose of each limb separately. However, in order to do so they need to reliably locate the torso, for which they typically rely on time coherence and tracking algorithms. Their losing track usually results in catastrophic failure of the process, requiring human intervention and thus precluding their usage in real-time applications. We propose a very fast rough pose estimation scheme based on global shape descriptors built on 3D Zernike moments. Using an articulated model that we configure in many poses, a large database of descriptor/pose pairs can be computed off-line. Thus, the only steps that must be done on-line are the extraction of the descriptors for each input volume and a search against the database to get the most likely poses. While the result of such process is not a fine pose estimation, it can be useful to help more sophisticated algorithms to regain track or make more educated guesses when creating new particles in particle-filter-based tracking schemes. We have achieved a performance of about ten fps on a single computer using a database of about one million entries.

  8. Automated detection of microaneurysms using robust blob descriptors

    Science.gov (United States)

    Adal, K.; Ali, S.; Sidibé, D.; Karnowski, T.; Chaum, E.; Mériaudeau, F.

    2013-03-01

    Microaneurysms (MAs) are among the first signs of diabetic retinopathy (DR) that can be seen as round dark-red structures in digital color fundus photographs of retina. In recent years, automated computer-aided detection and diagnosis (CAD) of MAs has attracted many researchers due to its low-cost and versatile nature. In this paper, the MA detection problem is modeled as finding interest points from a given image and several interest point descriptors are introduced and integrated with machine learning techniques to detect MAs. The proposed approach starts by applying a novel fundus image contrast enhancement technique using Singular Value Decomposition (SVD) of fundus images. Then, Hessian-based candidate selection algorithm is applied to extract image regions which are more likely to be MAs. For each candidate region, robust low-level blob descriptors such as Speeded Up Robust Features (SURF) and Intensity Normalized Radon Transform are extracted to characterize candidate MA regions. The combined features are then classified using SVM which has been trained using ten manually annotated training images. The performance of the overall system is evaluated on Retinopathy Online Challenge (ROC) competition database. Preliminary results show the competitiveness of the proposed candidate selection techniques against state-of-the art methods as well as the promising future for the proposed descriptors to be used in the localization of MAs from fundus images.

  9. Proteochemometric Modeling of the Interaction Space of Carbonic Anhydrase and its Inhibitors: An Assessment of Structure-based and Sequence-based Descriptors.

    Science.gov (United States)

    Rasti, Behnam; Namazi, Mohsen; Karimi-Jafari, M H; Ghasemi, Jahan B

    2017-04-01

    Due to its physiological and clinical roles, carbonic anhydrase (CA) is one of the most interesting case studies. There are different classes of CAinhibitors including sulfonamides, polyamines, coumarins and dithiocarbamates (DTCs). However, many of them hardly act as a selective inhibitor against a specific isoform. Therefore, finding highly selective inhibitors for different isoforms of CA is still an ongoing project. Proteochemometrics modeling (PCM) is able to model the bioactivity of multiple compounds against different isoforms of a protein. Therefore, it would be extremely applicable when investigating the selectivity of different ligands towards different receptors. Given the facts, we applied PCM to investigate the interaction space and structural properties that lead to the selective inhibition of CA isoforms by some dithiocarbamates. Our models have provided interesting structural information that can be considered to design compounds capable of inhibiting different isoforms of CA in an improved selective manner. Validity and predictivity of the models were confirmed by both internal and external validation methods; while Y-scrambling approach was applied to assess the robustness of the models. To prove the reliability and the applicability of our findings, we showed how ligands-receptors selectivity can be affected by removing any of these critical findings from the modeling process. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. The Devil in the Dark: A Fully Self-Consistent Seismic Model for Venus

    Science.gov (United States)

    Unterborn, C. T.; Schmerr, N. C.; Irving, J. C. E.

    2017-12-01

    The bulk composition and structure of Venus is unknown despite accounting for 40% of the mass of all the terrestrial planets in our Solar System. As we expand the scope of planetary science to include those planets around other stars, the lack of measurements of basic planetary properties such as moment of inertia, core-size and thermal profile for Venus hinders our ability to compare the potential uniqueness of the Earth and our Solar System to other planetary systems. Here we present fully self-consistent, whole-planet density and seismic velocity profiles calculated using the ExoPlex and BurnMan software packages for various potential Venusian compositions. Using these models, we explore the seismological implications of the different thermal and compositional initial conditions, taking into account phase transitions due to changes in pressure, temperature as well as composition. Using mass-radius constraints, we examine both the centre frequencies of normal mode oscillations and the waveforms and travel times of body waves. Seismic phases which interact with the core, phase transitions in the mantle, and shallower parts of Venus are considered. We also consider the detectability and transmission of these seismic waves from within the dense atmosphere of Venus. Our work provides coupled compositional-seismological reference models for the terrestrial planet in our Solar System of which we know the least. Furthermore, these results point to the potential wealth of fundamental scientific insights into Venus and Earth, as well as exoplanets, which could be gained by including a seismometer on future planetary exploration missions to Venus, the devil in the dark.

  11. Self-consistent modeling of radio-frequency plasma generation in stellarators

    Energy Technology Data Exchange (ETDEWEB)

    Moiseenko, V. E., E-mail: moiseenk@ipp.kharkov.ua; Stadnik, Yu. S., E-mail: stadnikys@kipt.kharkov.ua [National Academy of Sciences of Ukraine, National Science Center Kharkov Institute of Physics and Technology (Ukraine); Lysoivan, A. I., E-mail: a.lyssoivan@fz-juelich.de [Royal Military Academy, EURATOM-Belgian State Association, Laboratory for Plasma Physics (Belgium); Korovin, V. B. [National Academy of Sciences of Ukraine, National Science Center Kharkov Institute of Physics and Technology (Ukraine)

    2013-11-15

    A self-consistent model of radio-frequency (RF) plasma generation in stellarators in the ion cyclotron frequency range is described. The model includes equations for the particle and energy balance and boundary conditions for Maxwell’s equations. The equation of charged particle balance takes into account the influx of particles due to ionization and their loss via diffusion and convection. The equation of electron energy balance takes into account the RF heating power source, as well as energy losses due to the excitation and electron-impact ionization of gas atoms, energy exchange via Coulomb collisions, and plasma heat conduction. The deposited RF power is calculated by solving the boundary problem for Maxwell’s equations. When describing the dissipation of the energy of the RF field, collisional absorption and Landau damping are taken into account. At each time step, Maxwell’s equations are solved for the current profiles of the plasma density and plasma temperature. The calculations are performed for a cylindrical plasma. The plasma is assumed to be axisymmetric and homogeneous along the plasma column. The system of balance equations is solved using the Crank-Nicholson scheme. Maxwell’s equations are solved in a one-dimensional approximation by using the Fourier transformation along the azimuthal and longitudinal coordinates. Results of simulations of RF plasma generation in the Uragan-2M stellarator by using a frame antenna operating at frequencies lower than the ion cyclotron frequency are presented. The calculations show that the slow wave generated by the antenna is efficiently absorbed at the periphery of the plasma column, due to which only a small fraction of the input power reaches the confinement region. As a result, the temperature on the axis of the plasma column remains low, whereas at the periphery it is substantially higher. This leads to strong absorption of the RF field at the periphery via the Landau mechanism.

  12. Reproducibility and consistency of proteomic experiments on natural populations of a non-model aquatic insect.

    Science.gov (United States)

    Hidalgo-Galiana, Amparo; Monge, Marta; Biron, David G; Canals, Francesc; Ribera, Ignacio; Cieslak, Alexandra

    2014-01-01

    Population proteomics has a great potential to address evolutionary and ecological questions, but its use in wild populations of non-model organisms is hampered by uncontrolled sources of variation. Here we compare the response to temperature extremes of two geographically distant populations of a diving beetle species (Agabus ramblae) using 2-D DIGE. After one week of acclimation in the laboratory under standard conditions, a third of the specimens of each population were placed at either 4 or 27°C for 12 h, with another third left as a control. We then compared the protein expression level of three replicated samples of 2-3 specimens for each treatment. Within each population, variation between replicated samples of the same treatment was always lower than variation between treatments, except for some control samples that retained a wider range of expression levels. The two populations had a similar response, without significant differences in the number of protein spots over- or under-expressed in the pairwise comparisons between treatments. We identified exemplary proteins among those differently expressed between treatments, which proved to be proteins known to be related to thermal response or stress. Overall, our results indicate that specimens collected in the wild are suitable for proteomic analyses, as the additional sources of variation were not enough to mask the consistency and reproducibility of the response to the temperature treatments.

  13. A consistent model for the equilibrium thermodynamic functions of partially ionized flibe plasma with Coulomb corrections

    International Nuclear Information System (INIS)

    Zaghloul, Mofreh R.

    2003-01-01

    Flibe (2LiF-BeF2) is a molten salt that has been chosen as the coolant and breeding material in many design studies of the inertial confinement fusion (ICF) chamber. Flibe plasmas are to be generated in the ICF chamber in a wide range of temperatures and densities. These plasmas are more complex than the plasma of any single chemical species. Nevertheless, the composition and thermodynamic properties of the resulting flibe plasmas are needed for the gas dynamics calculations and the determination of other design parameters in the ICF chamber. In this paper, a simple consistent model for determining the detailed plasma composition and thermodynamic functions of high-temperature, fully dissociated and partially ionized flibe gas is presented and used to calculate different thermodynamic properties of interest to fusion applications. The computed properties include the average ionization state; kinetic pressure; internal energy; specific heats; adiabatic exponent, as well as the sound speed. The presented results are computed under the assumptions of local thermodynamic equilibrium (LTE) and electro-neutrality. A criterion for the validity of the LTE assumption is presented and applied to the computed results. Other attempts in the literature are assessed with their implied inaccuracies pointed out and discussed

  14. A fully kinetic, self-consistent particle simulation model of the collisionless plasma--sheath region

    International Nuclear Information System (INIS)

    Procassini, R.J.; Birdsall, C.K.; Morse, E.C.

    1990-01-01

    A fully kinetic particle-in-cell (PIC) model is used to self-consistently determine the steady-state potential profile in a collisionless plasma that contacts a floating, absorbing boundary. To balance the flow of particles to the wall, a distributed source region is used to inject particles into the one-dimensional system. The effect of the particle source distribution function on the source region and collector sheath potential drops, and particle velocity distributions is investigated. The ion source functions proposed by Emmert et al. [Phys. Fluids 23, 803 (1980)] and Bissell and Johnson [Phys. Fluids 30, 779 (1987)] (and various combinations of these) are used for the injection of both ions and electrons. The values of the potential drops obtained from the PIC simulations are compared to those from the theories of Emmert et al., Bissell and Johnson, and Scheuer and Emmert [Phys. Fluids 31, 3645 (1988)], all of which assume that the electron density is related to the plasma potential via the Boltzmann relation. The values of the source region and total potential drop are found to depend on the choice of the electron source function, as well as the ion source function. The question of an infinite electric field at the plasma--sheath interface, which arises in the analyses of Bissell and Johnson and Scheuer and Emmert, is also addressed

  15. Comprehensive and fully self-consistent modeling of modern semiconductor lasers

    International Nuclear Information System (INIS)

    Nakwaski, W.; Sarzał, R. P.

    2016-01-01

    The fully self-consistent model of modern semiconductor lasers used to design their advanced structures and to understand more deeply their properties is given in the present paper. Operation of semiconductor lasers depends not only on many optical, electrical, thermal, recombination, and sometimes mechanical phenomena taking place within their volumes but also on numerous mutual interactions between these phenomena. Their experimental investigation is quite complex, mostly because of miniature device sizes. Therefore, the most convenient and exact method to analyze expected laser operation and to determine laser optimal structures for various applications is to examine the details of their performance with the aid of a simulation of laser operation in various considered conditions. Such a simulation of an operation of semiconductor lasers is presented in this paper in a full complexity of all mutual interactions between the above individual physical processes. In particular, the hole-burning effect has been discussed. The impacts on laser performance introduced by oxide apertures (their sizes and localization) have been analyzed in detail. Also, some important details concerning the operation of various types of semiconductor lasers are discussed. The results of some applications of semiconductor lasers are shown for successive laser structures. (paper)

  16. A self-consistent first-principle based approach to model carrier mobility in organic materials

    International Nuclear Information System (INIS)

    Meded, Velimir; Friederich, Pascal; Symalla, Franz; Neumann, Tobias; Danilov, Denis; Wenzel, Wolfgang

    2015-01-01

    Transport through thin organic amorphous films, utilized in OLEDs and OPVs, has been a challenge to model by using ab-initio methods. Charge carrier mobility depends strongly on the disorder strength and reorganization energy, both of which are significantly affected by the details in environment of each molecule. Here we present a multi-scale approach to describe carrier mobility in which the materials morphology is generated using DEPOSIT, a Monte Carlo based atomistic simulation approach, or, alternatively by molecular dynamics calculations performed with GROMACS. From this morphology we extract the material specific hopping rates, as well as the on-site energies using a fully self-consistent embedding approach to compute the electronic structure parameters, which are then used in an analytic expression for the carrier mobility. We apply this strategy to compute the carrier mobility for a set of widely studied molecules and obtain good agreement between experiment and theory varying over several orders of magnitude in the mobility without any freely adjustable parameters. The work focuses on the quantum mechanical step of the multi-scale workflow, explains the concept along with the recently published workflow optimization, which combines density functional with semi-empirical tight binding approaches. This is followed by discussion on the analytic formula and its agreement with established percolation fits as well as kinetic Monte Carlo numerical approaches. Finally, we skatch an unified multi-disciplinary approach that integrates materials science simulation and high performance computing, developed within EU project MMM@HPC

  17. Quantitative structure-activity relationship study of antioxidative peptide by using different sets of amino acids descriptors

    Science.gov (United States)

    Li, Yao-Wang; Li, Bo; He, Jiguo; Qian, Ping

    2011-07-01

    A database consisting of 214 tripeptides which contain either His or Tyr residue was applied to study quantitative structure-activity relationships (QSAR) of antioxidative tripeptides. Partial Least-Squares Regression analysis (PLSR) was conducted using parameters individually of each amino acid descriptor, including Divided Physico-chemical Property Scores (DPPS), Hydrophobic, Electronic, Steric, and Hydrogen (HESH), Vectors of Hydrophobic, Steric, and Electronic properties (VHSE), Molecular Surface-Weighted Holistic Invariant Molecular (MS-WHIM), isotropic surface area-electronic charge index (ISA-ECI) and Z-scale, to describe antioxidative tripeptides as X-variables and antioxidant activities measured with ferric thiocyanate methods were as Y-variable. After elimination of outliers by Hotelling's T 2 method and residual analysis, six significant models were obtained describing the entire data set. According to cumulative squared multiple correlation coefficients ( R2), cumulative cross-validation coefficients ( Q2) and relative standard deviation for calibration set (RSD c), the qualities of models using DPPS, HESH, ISA-ECI, and VHSE descriptors are better ( R2 > 0.6, Q2 > 0.5, RSD c 0.44). Furthermore, the predictive ability of models using DPPS descriptor is best among the six descriptors systems (cumulative multiple correlation coefficient for predict set ( Rext2) > 0.7). It was concluded that the DPPS is better to describe the amino acid of antioxidative tripeptides. The results of DPPS descriptor reveal that the importance of the center amino acid and the N-terminal amino acid are far more than the importance of the C-terminal amino acid for antioxidative tripeptides. The hydrophobic (positively to activity) and electronic (negatively to activity) properties of the N-terminal amino acid are suggested to play the most important significance to activity, followed by the hydrogen bond (positively to activity) of the center amino acid. The N-terminal amino acid

  18. Multiscale Modeling at Nanointerfaces: Polymer Thin Film Materials Discovery via Thermomechanically Consistent Coarse Graining

    Science.gov (United States)

    Hsu, David D.

    Due to high nanointerfacial area to volume ratio, the properties of "nanoconfined" polymer thin films, blends, and composites become highly altered compared to their bulk homopolymer analogues. Understanding the structure-property mechanisms underlying this effect is an active area of research. However, despite extensive work, a fundamental framework for predicting the local and system-averaged thermomechanical properties as a function of configuration and polymer species has yet to be established. Towards bridging this gap, here, we present a novel, systematic coarse-graining (CG) method which is able to capture quantitatively, the thermomechanical properties of real polymer systems in bulk and in nanoconfined geometries. This method, which we call thermomechanically consistent coarse-graining (TCCG), is a two-bead-per-monomer CG hybrid approach through which bonded interactions are optimized to match the atomistic structure via the Iterative Boltzmann Inversion method (IBI), and nonbonded interactions are tuned to macroscopic targets through parametric studies. We validate the TCCG method by systematically developing coarse-grain models for a group of five specialized methacrylate-based polymers including poly(methyl methacrylate) (PMMA). Good correlation with bulk all-atom (AA) simulations and experiments is found for the temperature-dependent glass transition temperature (Tg) Flory-Fox scaling relationships, self-diffusion coefficients of liquid monomers, and modulus of elasticity. We apply this TCCG method also to bulk polystyrene (PS) using a comparable coarse-grain CG bead mapping strategy. The model demonstrates chain stiffness commensurate with experiments, and we utilize a density-correction term to improve the transferability of the elastic modulus over a 500 K range. Additionally, PS and PMMA models capture the unexplained, characteristically dissimilar scaling of Tg with the thickness of free-standing films as seen in experiments. Using vibrational

  19. Functional connectivity modeling of consistent cortico-striatal degeneration in Huntington's disease

    Directory of Open Access Journals (Sweden)

    Imis Dogan

    2015-01-01

    Full Text Available Huntington's disease (HD is a progressive neurodegenerative disorder characterized by a complex neuropsychiatric phenotype. In a recent meta-analysis we identified core regions of consistent neurodegeneration in premanifest HD in the striatum and middle occipital gyrus (MOG. For early manifest HD convergent evidence of atrophy was most prominent in the striatum, motor cortex (M1 and inferior frontal junction (IFJ. The aim of the present study was to functionally characterize this topography of brain atrophy and to investigate differential connectivity patterns formed by consistent cortico-striatal atrophy regions in HD. Using areas of striatal and cortical atrophy at different disease stages as seeds, we performed task-free resting-state and task-based meta-analytic connectivity modeling (MACM. MACM utilizes the large data source of the BrainMap database and identifies significant areas of above-chance co-activation with the seed-region via the activation-likelihood-estimation approach. In order to delineate functional networks formed by cortical as well as striatal atrophy regions we computed the conjunction between the co-activation profiles of striatal and cortical seeds in the premanifest and manifest stages of HD, respectively. Functional characterization of the seeds was obtained using the behavioral meta-data of BrainMap. Cortico-striatal atrophy seeds of the premanifest stage of HD showed common co-activation with a rather cognitive network including the striatum, anterior insula, lateral prefrontal, premotor, supplementary motor and parietal regions. A similar but more pronounced co-activation pattern, additionally including the medial prefrontal cortex and thalamic nuclei was found with striatal and IFJ seeds at the manifest HD stage. The striatum and M1 were functionally connected mainly to premotor and sensorimotor areas, posterior insula, putamen and thalamus. Behavioral characterization of the seeds confirmed that experiments

  20. A self-consistent kinetic modeling of a 1-D, bounded, plasma in ...

    Indian Academy of Sciences (India)

    ions, consistent with the idea of scattering off a random collection of stationary scattering points, while it yields a constant for slow ions, consistent with the idea of collisions experienced by a stationary particle in an ideal gas. For this treatment, o has been assumed independent of position. Pramana – J. Phys., Vol. 55, Nos 5 ...

  1. A Consistent Fuzzy Preference Relations Based ANP Model for R&D Project Selection

    Directory of Open Access Journals (Sweden)

    Chia-Hua Cheng

    2017-08-01

    Full Text Available In today’s rapidly changing economy, technology companies have to make decisions on research and development (R&D projects investment on a routine bases with such decisions having a direct impact on that company’s profitability, sustainability and future growth. Companies seeking profitable opportunities for investment and project selection must consider many factors such as resource limitations and differences in assessment, with consideration of both qualitative and quantitative criteria. Often, differences in perception by the various stakeholders hinder the attainment of a consensus of opinion and coordination efforts. Thus, in this study, a hybrid model is developed for the consideration of the complex criteria taking into account the different opinions of the various stakeholders who often come from different departments within the company and have different opinions about which direction to take. The decision-making trial and evaluation laboratory (DEMATEL approach is used to convert the cause and effect relations representing the criteria into a visual network structure. A consistent fuzzy preference relations based analytic network process (CFPR-ANP method is developed to calculate the preference-weights of the criteria based on the derived network structure. The CFPR-ANP is an improvement over the original analytic network process (ANP method in that it reduces the problem of inconsistency as well as the number of pairwise comparisons. The combined complex proportional assessment (COPRAS-G method is applied with fuzzy grey relations to resolve conflicts arising from differences in information and opinions provided by the different stakeholders about the selection of the most suitable R&D projects. This novel combination approach is then used to assist an international brand-name company to prioritize projects and make project decisions that will maximize returns and ensure sustainability for the company.

  2. Self-consistent Maxwell-Bloch model of quantum-dot photonic-crystal-cavity lasers

    Science.gov (United States)

    Cartar, William; Mørk, Jesper; Hughes, Stephen

    2017-08-01

    We present a powerful computational approach to simulate the threshold behavior of photonic-crystal quantum-dot (QD) lasers. Using a finite-difference time-domain (FDTD) technique, Maxwell-Bloch equations representing a system of thousands of statistically independent and randomly positioned two-level emitters are solved numerically. Phenomenological pure dephasing and incoherent pumping is added to the optical Bloch equations to allow for a dynamical lasing regime, but the cavity-mediated radiative dynamics and gain coupling of each QD dipole (artificial atom) is contained self-consistently within the model. These Maxwell-Bloch equations are implemented by using Lumerical's flexible material plug-in tool, which allows a user to define additional equations of motion for the nonlinear polarization. We implement the gain ensemble within triangular-lattice photonic-crystal cavities of various length N (where N refers to the number of missing holes), and investigate the cavity mode characteristics and the threshold regime as a function of cavity length. We develop effective two-dimensional model simulations which are derived after studying the full three-dimensional passive material structures by matching the cavity quality factors and resonance properties. We also demonstrate how to obtain the correct point-dipole radiative decay rate from Fermi's golden rule, which is captured naturally by the FDTD method. Our numerical simulations predict that the pump threshold plateaus around cavity lengths greater than N =9 , which we identify as a consequence of the complex spatial dynamics and gain coupling from the inhomogeneous QD ensemble. This behavior is not expected from simple rate-equation analysis commonly adopted in the literature, but is in qualitative agreement with recent experiments. Single-mode to multimode lasing is also observed, depending on the spectral peak frequency of the QD ensemble. Using a statistical modal analysis of the average decay rates, we also

  3. Linking lipid architecture to bilayer structure and mechanics using self-consistent field modelling

    Energy Technology Data Exchange (ETDEWEB)

    Pera, H.; Kleijn, J. M.; Leermakers, F. A. M., E-mail: Frans.leermakers@wur.nl [Laboratory of Physical Chemistry and Colloid Science, Wageningen University, Dreijenplein 6, 6307 HB Wageningen (Netherlands)

    2014-02-14

    To understand how lipid architecture determines the lipid bilayer structure and its mechanics, we implement a molecularly detailed model that uses the self-consistent field theory. This numerical model accurately predicts parameters such as Helfrichs mean and Gaussian bending modulus k{sub c} and k{sup ¯} and the preferred monolayer curvature J{sub 0}{sup m}, and also delivers structural membrane properties like the core thickness, and head group position and orientation. We studied how these mechanical parameters vary with system variations, such as lipid tail length, membrane composition, and those parameters that control the lipid tail and head group solvent quality. For the membrane composition, negatively charged phosphatidylglycerol (PG) or zwitterionic, phosphatidylcholine (PC), and -ethanolamine (PE) lipids were used. In line with experimental findings, we find that the values of k{sub c} and the area compression modulus k{sub A} are always positive. They respond similarly to parameters that affect the core thickness, but differently to parameters that affect the head group properties. We found that the trends for k{sup ¯} and J{sub 0}{sup m} can be rationalised by the concept of Israelachivili's surfactant packing parameter, and that both k{sup ¯} and J{sub 0}{sup m} change sign with relevant parameter changes. Although typically k{sup ¯}<0, membranes can form stable cubic phases when the Gaussian bending modulus becomes positive, which occurs with membranes composed of PC lipids with long tails. Similarly, negative monolayer curvatures appear when a small head group such as PE is combined with long lipid tails, which hints towards the stability of inverse hexagonal phases at the cost of the bilayer topology. To prevent the destabilisation of bilayers, PG lipids can be mixed into these PC or PE lipid membranes. Progressive loading of bilayers with PG lipids lead to highly charged membranes, resulting in J{sub 0}{sup m}≫0, especially at low ionic

  4. Quantitative structure-retention relationships of pesticides in reversed-phase high-performance liquid chromatography based on WHIM and GETAWAY molecular descriptors

    Energy Technology Data Exchange (ETDEWEB)

    D' Archivio, Angelo Antonio [Dipartimento di Chimica, Ingegneria Chimica e Materiali, Universita degli Studi di L' Aquila, Via Vetoio, 67010 Coppito, L' Aquila (Italy)], E-mail: darchivi@univaq.it; Maggi, Maria Anna; Mazzeo, Pietro; Ruggieri, Fabrizio [Dipartimento di Chimica, Ingegneria Chimica e Materiali, Universita degli Studi di L' Aquila, Via Vetoio, 67010 Coppito, L' Aquila (Italy)

    2008-11-03

    The ability of the Weighted Holistic Invariant Molecular (WHIM) and GEometry, Topology, and Atom-Weights AssemblY (GETAWAY) descriptors to represent the effect of molecular structure on the retention of pesticides in reversed-phase high-performance liquid chromatography (RP-HPLC) is investigated. To this end, two retention data sets previously collected in water-acetonitrile mobile phase are re-examined. The first data set (data-set-1) consists of retention data of 26 neutral compounds belonging to widely used pesticide classes, collected within the mobile phase composition range 40-65% (v/v) acetonitrile. The second data set (data-set-2) describes retention of phenoxy acid herbicides and structurally related compounds (benzoic acid and phenylacetic acid derivatives), as a whole covering the pK{sub a} range 2.3-4.3, as a function of mobile phase composition, ranging between 30 and 70% (v/v) acetonitrile, and pH, ranging between 2 and 5. For each data set, the mobile phase attributes are combined with WHIM or GETAWAY descriptors into 'mixed' predictive models in order to attempt retention modelling within the whole mobile phase composition range of analytical interest. Six- or seven-dimensional multilinear models, preliminarily selected using a genetic algorithm, were improved using a multi-layer artificial neural network (ANN) learned by back propagation. ANN performance was tested on three molecules not used in the learning stage and by leave-more-out cross validation. The results reveal that while WHIM descriptors seem not adequate to model retention of solutes of data-set-1, GETAWAY descriptors provide a satisfactory retention model. On the other hand WHIM and GETAWAY descriptors applied to data-set-2 provide a similar performance, even if slightly worse as compared with the above case. Accuracy of retention modelling in these cases is comparable or slightly poorer as compared with the results previously obtained by combining quantum chemical

  5. Quantitative structure-retention relationships of pesticides in reversed-phase high-performance liquid chromatography based on WHIM and GETAWAY molecular descriptors

    International Nuclear Information System (INIS)

    D'Archivio, Angelo Antonio; Maggi, Maria Anna; Mazzeo, Pietro; Ruggieri, Fabrizio

    2008-01-01

    The ability of the Weighted Holistic Invariant Molecular (WHIM) and GEometry, Topology, and Atom-Weights AssemblY (GETAWAY) descriptors to represent the effect of molecular structure on the retention of pesticides in reversed-phase high-performance liquid chromatography (RP-HPLC) is investigated. To this end, two retention data sets previously collected in water-acetonitrile mobile phase are re-examined. The first data set (data-set-1) consists of retention data of 26 neutral compounds belonging to widely used pesticide classes, collected within the mobile phase composition range 40-65% (v/v) acetonitrile. The second data set (data-set-2) describes retention of phenoxy acid herbicides and structurally related compounds (benzoic acid and phenylacetic acid derivatives), as a whole covering the pK a range 2.3-4.3, as a function of mobile phase composition, ranging between 30 and 70% (v/v) acetonitrile, and pH, ranging between 2 and 5. For each data set, the mobile phase attributes are combined with WHIM or GETAWAY descriptors into 'mixed' predictive models in order to attempt retention modelling within the whole mobile phase composition range of analytical interest. Six- or seven-dimensional multilinear models, preliminarily selected using a genetic algorithm, were improved using a multi-layer artificial neural network (ANN) learned by back propagation. ANN performance was tested on three molecules not used in the learning stage and by leave-more-out cross validation. The results reveal that while WHIM descriptors seem not adequate to model retention of solutes of data-set-1, GETAWAY descriptors provide a satisfactory retention model. On the other hand WHIM and GETAWAY descriptors applied to data-set-2 provide a similar performance, even if slightly worse as compared with the above case. Accuracy of retention modelling in these cases is comparable or slightly poorer as compared with the results previously obtained by combining quantum chemical descriptors or usual

  6. Self-consistent tight-binding model of B and N doping in graphene

    DEFF Research Database (Denmark)

    Pedersen, Thomas Garm; Pedersen, Jesper Goor

    2013-01-01

    . The impurity potential depends sensitively on the impurity occupancy, leading to a self-consistency requirement. We solve this problem using the impurity Green's function and determine the self-consistent local density of states at the impurity site and, thereby, identify acceptor and donor energy resonances.......Boron and nitrogen substitutional impurities in graphene are analyzed using a self-consistent tight-binding approach. An analytical result for the impurity Green's function is derived taking broken electron-hole symmetry into account and validated by comparison to numerical diagonalization...

  7. IN SILICO EVALUATION OF ANGIOTENSIN II RECEPTOR ANTAGONIST’S PLASMA PROTEIN BINDING USING COMPUTED MOLECULAR DESCRIPTORS

    Directory of Open Access Journals (Sweden)

    Jadranka Odović

    2014-03-01

    Full Text Available The discovery of new pharmacologically active substances and drugs modeling led to necessity of predicting drugs properties and its ADME data. Angiotensin II receptor antagonists are a group of pharmaceuticals which modulate the renin-angiotensin-aldosterone system and today represent the most commonly prescribed anti-hypertensive drugs. The aim of this study was to compare different molecular properties of seven angiotensin II receptor antagonists / blockers (ARBs, (eprosartan, irbesartan, losartan, olmesartan, telmisartan, valsartan and their plasma protein binding (PPB data. Several ARBs molecular descriptors were calculated using software package Molinspiration Depiction Software as well as Virtual Computational Chemistry Laboratory (electronic descriptor – PSA, constitutional parameter – Mw, geometric descriptor – Vol, lipophilicity descriptors - logP values, aqueous solubility data – logS. The correlations between all collected descriptors and plasma protein binding data obtained from relevant literature were established. In the simple linear regression poor correlations were obtained in relationships between PPB data and all calculated molecular descriptors. In the next stage of the study multiple linear regression (MLR was used for correlation of PPB data with two different descriptors as independent variables. The best correlation (R2=0.70 with P<0.05 was established between PPB data and molecular weight with addition of volume values as independent variables. The possible application of computed molecular descriptors in drugs protein binding evaluation can be of great importance in drug research.

  8. Consistent and Conservative Model Selection with the Adaptive LASSO in Stationary and Nonstationary Autoregressions

    DEFF Research Database (Denmark)

    Kock, Anders Bredahl

    2016-01-01

    We show that the adaptive Lasso is oracle efficient in stationary and nonstationary autoregressions. This means that it estimates parameters consistently, selects the correct sparsity pattern, and estimates the coefficients belonging to the relevant variables at the same asymptotic efficiency...

  9. Quantitative morphological descriptors confirm traditionally ...

    African Journals Online (AJOL)

    SARAH

    2015-09-30

    Sep 30, 2015 ... from Guinea, Sierra-Leone, Côte d'Ivoire, Togo, ... Atacora, Southern Borgou and Northern Borgou. Table .... sedimentary rocks. Savanna raised and shrubby with forests gallery, ... define the model of regression according to:.

  10. Quantitative Structure–Property Relationship (QSPR Models for a Local Quantum Descriptor: Investigation of the 4- and 3-Substituted-Cinnamic Acid Esterification

    Directory of Open Access Journals (Sweden)

    Cláudio E. Rodrigues-Santos

    2015-09-01

    Full Text Available In this work, the theoretical description of the 4- and 3-substituted-cinnamic acid esterification with different electron donating and electron withdrawing groups was performed at the B3LYP and M06-2X levels, as a two-step process: the O-protonation and the nucleophile attack by ethanol. In parallel, an experimental work devoted to the synthesis and characterization of the substituted-cinnamate esters has also been performed. In order to quantify the substituents effects, quantitative structure–property relationship (QSPR models based on the atomic charges, Fukui functions and the Frontier Effective-for-Reaction Molecular Orbitals (FERMO energies were investigated. In fact, the Fukui functions, ƒ+C and ƒ−O, indicated poor correlations for each individual step, and in contrast with the general literature, the O-protonation step is affected both by the FERMO energies and the O-charges of the carbonyl group. Since the process was shown to not be totally described by either charge- or frontier-orbitals, it is proposed to be frontier-charge-miscere controlled. Moreover, the observed trend for the experimental reaction yields suggests that the electron withdrawing groups favor the reaction and the same was observed for Step 2, which can thus be pointed out as the determining step.

  11. Self-Consistent Approach to Global Charge Neutrality in Electrokinetics: A Surface Potential Trap Model

    Directory of Open Access Journals (Sweden)

    Li Wan

    2014-03-01

    Full Text Available In this work, we treat the Poisson-Nernst-Planck (PNP equations as the basis for a consistent framework of the electrokinetic effects. The static limit of the PNP equations is shown to be the charge-conserving Poisson-Boltzmann (CCPB equation, with guaranteed charge neutrality within the computational domain. We propose a surface potential trap model that attributes an energy cost to the interfacial charge dissociation. In conjunction with the CCPB, the surface potential trap can cause a surface-specific adsorbed charge layer σ. By defining a chemical potential μ that arises from the charge neutrality constraint, a reformulated CCPB can be reduced to the form of the Poisson-Boltzmann equation, whose prediction of the Debye screening layer profile is in excellent agreement with that of the Poisson-Boltzmann equation when the channel width is much larger than the Debye length. However, important differences emerge when the channel width is small, so the Debye screening layers from the opposite sides of the channel overlap with each other. In particular, the theory automatically yields a variation of σ that is generally known as the “charge regulation” behavior, attendant with predictions of force variation as a function of nanoscale separation between two charged surfaces that are in good agreement with the experiments, with no adjustable or additional parameters. We give a generalized definition of the ζ potential that reflects the strength of the electrokinetic effect; its variations with the concentration of surface-specific and surface-nonspecific salt ions are shown to be in good agreement with the experiments. To delineate the behavior of the electro-osmotic (EO effect, the coupled PNP and Navier-Stokes equations are solved numerically under an applied electric field tangential to the fluid-solid interface. The EO effect is shown to exhibit an intrinsic time dependence that is noninertial in its origin. Under a step-function applied

  12. Assessing the Accuracy and Consistency of Language Proficiency Classification under Competing Measurement Models

    Science.gov (United States)

    Zhang, Bo

    2010-01-01

    This article investigates how measurement models and statistical procedures can be applied to estimate the accuracy of proficiency classification in language testing. The paper starts with a concise introduction of four measurement models: the classical test theory (CTT) model, the dichotomous item response theory (IRT) model, the testlet response…

  13. Ensembles of Novel Visual Keywords Descriptors for Image Categorization

    NARCIS (Netherlands)

    Abdullah, Azizi; Veltkamp, Remco C.; Wiering, Marco

    2010-01-01

    Object recognition systems need effective image descriptors to obtain good performance levels. Currently, the most widely used image descriptor is the SIFT descriptor that computes histograms of orientation gradients around points in an image. A possible problem of this approach is that the number

  14. Recognition of handwritten characters using local gradient feature descriptors

    NARCIS (Netherlands)

    Surinta, Olarik; Karaaba, Mahir F.; Schomaker, Lambert R.B.; Wiering, Marco A.

    2015-01-01

    Abstract In this paper we propose to use local gradient feature descriptors, namely the scale invariant feature transform keypoint descriptor and the histogram of oriented gradients, for handwritten character recognition. The local gradient feature descriptors are used to extract feature vectors

  15. Hydrologic consistency as a basis for assessing complexity of monthly water balance models for the continental United States

    Science.gov (United States)

    Martinez, Guillermo F.; Gupta, Hoshin V.

    2011-12-01

    Methods to select parsimonious and hydrologically consistent model structures are useful for evaluating dominance of hydrologic processes and representativeness of data. While information criteria (appropriately constrained to obey underlying statistical assumptions) can provide a basis for evaluating appropriate model complexity, it is not sufficient to rely upon the principle of maximum likelihood (ML) alone. We suggest that one must also call upon a "principle of hydrologic consistency," meaning that selected ML structures and parameter estimates must be constrained (as well as possible) to reproduce desired hydrological characteristics of the processes under investigation. This argument is demonstrated in the context of evaluating the suitability of candidate model structures for lumped water balance modeling across the continental United States, using data from 307 snow-free catchments. The models are constrained to satisfy several tests of hydrologic consistency, a flow space transformation is used to ensure better consistency with underlying statistical assumptions, and information criteria are used to evaluate model complexity relative to the data. The results clearly demonstrate that the principle of consistency provides a sensible basis for guiding selection of model structures and indicate strong spatial persistence of certain model structures across the continental United States. Further work to untangle reasons for model structure predominance can help to relate conceptual model structures to physical characteristics of the catchments, facilitating the task of prediction in ungaged basins.

  16. Using open sidewalls for modelling self-consistent lithosphere subduction dynamics

    NARCIS (Netherlands)

    Chertova, M.V.; Geenen, T.; van den Berg, A.; Spakman, W.

    2012-01-01

    Subduction modelling in regional model domains, in 2-D or 3-D, is commonly performed using closed (impermeable) vertical boundaries. Here we investigate the merits of using open boundaries for 2-D modelling of lithosphere subduction. Our experiments are focused on using open and closed (free

  17. Studying the Consistency between and within the Student Mental Models for Atomic Structure

    Science.gov (United States)

    Zarkadis, Nikolaos; Papageorgiou, George; Stamovlasis, Dimitrios

    2017-01-01

    Science education research has revealed a number of student mental models for atomic structure, among which, the one based on Bohr's model seems to be the most dominant. The aim of the current study is to investigate the coherence of these models when students apply them for the explanation of a variety of situations. For this purpose, a set of…

  18. Pedagogical Approaches Used by Faculty in Holland's Model Environments: The Role of Environmental Consistency

    Science.gov (United States)

    Smart, John C.; Ethington, Corinna A.; Umbach, Paul D.

    2009-01-01

    This study examines the extent to which faculty members in the disparate academic environments of Holland's theory devote different amounts of time in their classes to alternative pedagogical approaches and whether such differences are comparable for those in "consistent" and "inconsistent" environments. The findings show wide variations in the…

  19. Macroscopic self-consistent model for external-reflection near-field microscopy

    International Nuclear Information System (INIS)

    Berntsen, S.; Bozhevolnaya, E.; Bozhevolnyi, S.

    1993-01-01

    The self-consistent macroscopic approach based on the Maxwell equations in two-dimensional geometry is developed to describe tip-surface interaction in external-reflection near-field microscopy. The problem is reduced to a single one-dimensional integral equation in terms of the Fourier components of the field at the plane of the sample surface. This equation is extended to take into account a pointlike scatterer placed on the sample surface. The power of light propagating toward the detector as the fiber mode is expressed by using the self-consistent field at the tip surface. Numerical results for trapezium-shaped tips are presented. The authors show that the sharper tip and the more confined fiber mode result in better resolution of the near-field microscope. Moreover, it is found that the tip-surface distance should not be too small so that better resolution is ensured. 14 refs., 10 figs

  20. The Bioenvironmental modeling of Bahar city based on Climate-consistent Architecture

    OpenAIRE

    Parna Kazemian

    2014-01-01

    The identification of the climate of a particularplace and the analysis of the climatic needs in terms of human comfort and theuse of construction materials is one of the prerequisites of aclimate-consistent design. In studies on climate and weather, usingillustrative reports, first a picture of the state of climate is offered. Then,based on the obtained results, the range of changes is determined, and thecause-effect relationships at different scales are identified. Finally, by ageneral exam...

  1. Self-consistent gyrokinetic modeling of neoclassical and turbulent impurity transport

    OpenAIRE

    Estève , D. ,; Sarazin , Y.; Garbet , X.; Grandgirard , V.; Breton , S. ,; Donnel , P. ,; Asahi , Y. ,; Bourdelle , C.; Dif-Pradalier , G; Ehrlacher , C.; Emeriau , C.; Ghendrih , Ph; Gillot , C.; Latu , G.; Passeron , C.

    2018-01-01

    International audience; Trace impurity transport is studied with the flux-driven gyrokinetic GYSELA code [V. Grandgirard et al., Comp. Phys. Commun. 207, 35 (2016)]. A reduced and linearized multi-species collision operator has been recently implemented, so that both neoclassical and turbulent transport channels can be treated self-consistently on an equal footing. In the Pfirsch-Schlüter regime likely relevant for tungsten, the standard expression of the neoclassical impurity flux is shown t...

  2. Self-consistent gyrokinetic modeling of neoclassical and turbulent impurity transport

    Science.gov (United States)

    Estève, D.; Sarazin, Y.; Garbet, X.; Grandgirard, V.; Breton, S.; Donnel, P.; Asahi, Y.; Bourdelle, C.; Dif-Pradalier, G.; Ehrlacher, C.; Emeriau, C.; Ghendrih, Ph.; Gillot, C.; Latu, G.; Passeron, C.

    2018-03-01

    Trace impurity transport is studied with the flux-driven gyrokinetic GYSELA code (Grandgirard et al 2016 Comput. Phys. Commun. 207 35). A reduced and linearized multi-species collision operator has been recently implemented, so that both neoclassical and turbulent transport channels can be treated self-consistently on an equal footing. In the Pfirsch-Schlüter regime that is probably relevant for tungsten, the standard expression for the neoclassical impurity flux is shown to be recovered from gyrokinetics with the employed collision operator. Purely neoclassical simulations of deuterium plasma with trace impurities of helium, carbon and tungsten lead to impurity diffusion coefficients, inward pinch velocities due to density peaking, and thermo-diffusion terms which quantitatively agree with neoclassical predictions and NEO simulations (Belli et al 2012 Plasma Phys. Control. Fusion 54 015015). The thermal screening factor appears to be less than predicted analytically in the Pfirsch-Schlüter regime, which can be detrimental to fusion performance. Finally, self-consistent nonlinear simulations have revealed that the tungsten impurity flux is not the sum of turbulent and neoclassical fluxes computed separately, as is usually assumed. The synergy partly results from the turbulence-driven in-out poloidal asymmetry of tungsten density. This result suggests the need for self-consistent simulations of impurity transport, i.e. including both turbulence and neoclassical physics, in view of quantitative predictions for ITER.

  3. Attributes and descriptors for building performance evaluation

    Directory of Open Access Journals (Sweden)

    S. Gopikrishnan

    2017-12-01

    In order to obtain the right feedback in levels of satisfaction with respect to these attributes, there is a need to have appropriate descriptors for incorporation in a survey instrument. This paper identifies attributes that indicate building performance and provides simple description of these attributes based on which items can be generated for a questionnaire. Such items can enable any user/occupant to easily understand the characteristics of these attributes and offer an objective feedback during questionnaire survey.

  4. Novel topological descriptors for analyzing biological networks

    Directory of Open Access Journals (Sweden)

    Varmuza Kurt K

    2010-06-01

    Full Text Available Abstract Background Topological descriptors, other graph measures, and in a broader sense, graph-theoretical methods, have been proven as powerful tools to perform biological network analysis. However, the majority of the developed descriptors and graph-theoretical methods does not have the ability to take vertex- and edge-labels into account, e.g., atom- and bond-types when considering molecular graphs. Indeed, this feature is important to characterize biological networks more meaningfully instead of only considering pure topological information. Results In this paper, we put the emphasis on analyzing a special type of biological networks, namely bio-chemical structures. First, we derive entropic measures to calculate the information content of vertex- and edge-labeled graphs and investigate some useful properties thereof. Second, we apply the mentioned measures combined with other well-known descriptors to supervised machine learning methods for predicting Ames mutagenicity. Moreover, we investigate the influence of our topological descriptors - measures for only unlabeled vs. measures for labeled graphs - on the prediction performance of the underlying graph classification problem. Conclusions Our study demonstrates that the application of entropic measures to molecules representing graphs is useful to characterize such structures meaningfully. For instance, we have found that if one extends the measures for determining the structural information content of unlabeled graphs to labeled graphs, the uniqueness of the resulting indices is higher. Because measures to structurally characterize labeled graphs are clearly underrepresented so far, the further development of such methods might be valuable and fruitful for solving problems within biological network analysis.

  5. CONSISTENT USE OF THE KALMAN FILTER IN CHEMICAL TRANSPORT MODELS (CTMS) FOR DEDUCING EMISSIONS

    Science.gov (United States)

    Past research has shown that emissions can be deduced using observed concentrations of a chemical, a Chemical Transport Model (CTM), and the Kalman filter in an inverse modeling application. An expression was derived for the relationship between the "observable" (i.e., the con...

  6. RAID: a relation-augmented image descriptor

    KAUST Repository

    Guerrero, Paul; Mitra, Niloy J.; Wonka, Peter

    2016-01-01

    As humans, we regularly interpret scenes based on how objects are related, rather than based on the objects themselves. For example, we see a person riding an object X or a plank bridging two objects. Current methods provide limited support to search for content based on such relations. We present RAID, a relation-augmented image descriptor that supports queries based on inter-region relations. The key idea of our descriptor is to encode region-to-region relations as the spatial distribution of point-to-region relationships between two image regions. RAID allows sketch-based retrieval and requires minimal training data, thus making it suited even for querying uncommon relations. We evaluate the proposed descriptor by querying into large image databases and successfully extract nontrivial images demonstrating complex inter-region relations, which are easily missed or erroneously classified by existing methods. We assess the robustness of RAID on multiple datasets even when the region segmentation is computed automatically or very noisy.

  7. RAID: a relation-augmented image descriptor

    KAUST Repository

    Guerrero, Paul

    2016-07-11

    As humans, we regularly interpret scenes based on how objects are related, rather than based on the objects themselves. For example, we see a person riding an object X or a plank bridging two objects. Current methods provide limited support to search for content based on such relations. We present RAID, a relation-augmented image descriptor that supports queries based on inter-region relations. The key idea of our descriptor is to encode region-to-region relations as the spatial distribution of point-to-region relationships between two image regions. RAID allows sketch-based retrieval and requires minimal training data, thus making it suited even for querying uncommon relations. We evaluate the proposed descriptor by querying into large image databases and successfully extract nontrivial images demonstrating complex inter-region relations, which are easily missed or erroneously classified by existing methods. We assess the robustness of RAID on multiple datasets even when the region segmentation is computed automatically or very noisy.

  8. TreeBASIS Feature Descriptor and Its Hardware Implementation

    Directory of Open Access Journals (Sweden)

    Spencer Fowers

    2014-01-01

    Full Text Available This paper presents a novel feature descriptor called TreeBASIS that provides improvements in descriptor size, computation time, matching speed, and accuracy. This new descriptor uses a binary vocabulary tree that is computed using basis dictionary images and a test set of feature region images. To facilitate real-time implementation, a feature region image is binary quantized and the resulting quantized vector is passed into the BASIS vocabulary tree. A Hamming distance is then computed between the feature region image and the effectively descriptive basis dictionary image at a node to determine the branch taken and the path the feature region image takes is saved as a descriptor. The TreeBASIS feature descriptor is an excellent candidate for hardware implementation because of its reduced descriptor size and the fact that descriptors can be created and features matched without the use of floating point operations. The TreeBASIS descriptor is more computationally and space efficient than other descriptors such as BASIS, SIFT, and SURF. Moreover, it can be computed entirely in hardware without the support of a CPU for additional software-based computations. Experimental results and a hardware implementation show that the TreeBASIS descriptor compares well with other descriptors for frame-to-frame homography computation while requiring fewer hardware resources.

  9. Using open sidewalls for modelling self-consistent lithosphere subduction dynamics

    Directory of Open Access Journals (Sweden)

    M. V. Chertova

    2012-10-01

    Full Text Available Subduction modelling in regional model domains, in 2-D or 3-D, is commonly performed using closed (impermeable vertical boundaries. Here we investigate the merits of using open boundaries for 2-D modelling of lithosphere subduction. Our experiments are focused on using open and closed (free slip sidewalls while comparing results for two model aspect ratios of 3:1 and 6:1. Slab buoyancy driven subduction with open boundaries and free plates immediately develops into strong rollback with high trench retreat velocities and predominantly laminar asthenospheric flow. In contrast, free-slip sidewalls prove highly restrictive on subduction rollback evolution, unless the lithosphere plates are allowed to move away from the sidewalls. This initiates return flows pushing both plates toward the subduction zone speeding up subduction. Increasing the aspect ratio to 6:1 does not change the overall flow pattern when using open sidewalls but only the flow magnitude. In contrast, for free-slip boundaries, the slab evolution does change with respect to the 3:1 aspect ratio model and slab evolution does not resemble the evolution obtained with open boundaries using 6:1 aspect ratio. For models with open side boundaries, we could develop a flow-speed scaling based on energy dissipation arguments to convert between flow fields of different model aspect ratios. We have also investigated incorporating the effect of far-field generated lithosphere stress in our open boundary models. By applying realistic normal stress conditions to the strong part of the overriding plate at the sidewalls, we can transfer intraplate stress to influence subduction dynamics varying from slab roll-back, stationary subduction, to advancing subduction. The relative independence of the flow field on model aspect ratio allows for a smaller modelling domain. Open boundaries allow for subduction to evolve freely and avoid the adverse effects (e.g. forced return flows of free-slip boundaries. We

  10. A simple model of the plasma deflagration gun including self-consistent electric and magnetic fields

    International Nuclear Information System (INIS)

    Enloe, C.L.; Reinovsky, R.E.

    1985-01-01

    At the Air Force Weapons Laboratory, interest has continued for some time in energetic plasma injectors. A possible scheme for such a device is the plasma deflagration gun. When the question arose whether it would be possible to scale a deflagration gun to the multi-megajoule energy level, it became clear that a scaling law which described the fun as a circuit element and allowed one to confidently scale gun parameters would be required. The authors sought to develop a scaling law which self-consistently described the current, magnetic field, and velocity profiles in the gun. They based this scaling law on plasma parameters exclusively, abandoning the fluid approach

  11. Self-consistent Maxwell-Bloch model of quantum-dot photonic-crystal-cavity lasers

    DEFF Research Database (Denmark)

    Cartar, William; Mørk, Jesper; Hughes, Stephen

    2017-01-01

    -level emitters are solved numerically. Phenomenological pure dephasing and incoherent pumping is added to the optical Bloch equations to allow for a dynamical lasing regime, but the cavity-mediated radiative dynamics and gain coupling of each QD dipole (artificial atom) is contained self-consistently within......-mode to multimode lasing is also observed, depending on the spectral peak frequency of the QD ensemble. Using a statistical modal analysis of the average decay rates, we also show how the average radiative decay rate decreases as a function of cavity size. In addition, we investigate the role of structural disorder...

  12. Implicit implementation and consistent tangent modulus of a viscoplastic model for polymers

    OpenAIRE

    ACHOUR-RENAULT, Nadia; CHATZIGEORGIOU, George; MERAGHNI, Fodil; CHEMISKY, Yves; FITOUSSI, Joseph

    2015-01-01

    In this work, the phenomenological viscoplastic DSGZ model[Duan, Y., Saigal, A., Greif, R., Zimmerman, M. A., 2001. A Uniform Phenomenological Constitutive Model for Glassy and Semicrystalline Polymers. Polymer Engineering and Science 41 (8), 1322-1328], developed for glassy or semi-crystalline polymers, is numerically implemented in a three dimensional framework, following an implicit formulation. The computational methodology is based on the radial return mapping algorithm. This implicit fo...

  13. Self-Consistent Model of Magnetospheric Electric Field, Ring Current, Plasmasphere, and Electromagnetic Ion Cyclotron Waves: Initial Results

    Science.gov (United States)

    Gamayunov, K. V.; Khazanov, G. V.; Liemohn, M. W.; Fok, M.-C.; Ridley, A. J.

    2009-01-01

    Further development of our self-consistent model of interacting ring current (RC) ions and electromagnetic ion cyclotron (EMIC) waves is presented. This model incorporates large scale magnetosphere-ionosphere coupling and treats self-consistently not only EMIC waves and RC ions, but also the magnetospheric electric field, RC, and plasmasphere. Initial simulations indicate that the region beyond geostationary orbit should be included in the simulation of the magnetosphere-ionosphere coupling. Additionally, a self-consistent description, based on first principles, of the ionospheric conductance is required. These initial simulations further show that in order to model the EMIC wave distribution and wave spectral properties accurately, the plasmasphere should also be simulated self-consistently, since its fine structure requires as much care as that of the RC. Finally, an effect of the finite time needed to reestablish a new potential pattern throughout the ionosphere and to communicate between the ionosphere and the equatorial magnetosphere cannot be ignored.

  14. SVM prediction of ligand-binding sites in bacterial lipoproteins employing shape and physio-chemical descriptors.

    Science.gov (United States)

    Kadam, Kiran; Prabhakar, Prashant; Jayaraman, V K

    2012-11-01

    Bacterial lipoproteins play critical roles in various physiological processes including the maintenance of pathogenicity and numbers of them are being considered as potential candidates for generating novel vaccines. In this work, we put forth an algorithm to identify and predict ligand-binding sites in bacterial lipoproteins. The method uses three types of pocket descriptors, namely fpocket descriptors, 3D Zernike descriptors and shell descriptors, and combines them with Support Vector Machine (SVM) method for the classification. The three types of descriptors represent shape-based properties of the pocket as well as its local physio-chemical features. All three types of descriptors, along with their hybrid combinations are evaluated with SVM and to improve classification performance, WEKA-InfoGain feature selection is applied. Results obtained in the study show that the classifier successfully differentiates between ligand-binding and non-binding pockets. For the combination of three types of descriptors, 10 fold cross-validation accuracy of 86.83% is obtained for training while the selected model achieved test Matthews Correlation Coefficient (MCC) of 0.534. Individually or in combination with new and existing methods, our model can be a very useful tool for the prediction of potential ligand-binding sites in bacterial lipoproteins.

  15. Assessing the reliability of predictive activity coefficient models for molecules consisting of several functional groups

    Directory of Open Access Journals (Sweden)

    R. P. Gerber

    2013-03-01

    Full Text Available Currently, the most successful predictive models for activity coefficients are those based on functional groups such as UNIFAC. In contrast, these models require a large amount of experimental data for the determination of their parameter matrix. A more recent alternative is the models based on COSMO, for which only a small set of universal parameters must be calibrated. In this work, a recalibrated COSMO-SAC model was compared with the UNIFAC (Do model employing experimental infinite dilution activity coefficient data for 2236 non-hydrogen-bonding binary mixtures at different temperatures. As expected, UNIFAC (Do presented better overall performance, with a mean absolute error of 0.12 ln-units against 0.22 for our COSMO-SAC implementation. However, in cases involving molecules with several functional groups or when functional groups appear in an unusual way, the deviation for UNIFAC was 0.44 as opposed to 0.20 for COSMO-SAC. These results show that COSMO-SAC provides more reliable predictions for multi-functional or more complex molecules, reaffirming its future prospects.

  16. Thermodynamically self-consistent theory for the Blume-Capel model.

    Science.gov (United States)

    Grollau, S; Kierlik, E; Rosinberg, M L; Tarjus, G

    2001-04-01

    We use a self-consistent Ornstein-Zernike approximation to study the Blume-Capel ferromagnet on three-dimensional lattices. The correlation functions and the thermodynamics are obtained from the solution of two coupled partial differential equations. The theory provides a comprehensive and accurate description of the phase diagram in all regions, including the wing boundaries in a nonzero magnetic field. In particular, the coordinates of the tricritical point are in very good agreement with the best estimates from simulation or series expansion. Numerical and analytical analysis strongly suggest that the theory predicts a universal Ising-like critical behavior along the lambda line and the wing critical lines, and a tricritical behavior governed by mean-field exponents.

  17. The standard lateral gene transfer model is statistically consistent for pectinate four-taxon trees

    DEFF Research Database (Denmark)

    Sand, Andreas; Steel, Mike

    2013-01-01

    Evolutionary events such as incomplete lineage sorting and lateral gene transfers constitute major problems for inferring species trees from gene trees, as they can sometimes lead to gene trees which conflict with the underlying species tree. One particularly simple and efficient way to infer...... species trees from gene trees under such conditions is to combine three-taxon analyses for several genes using a majority vote approach. For incomplete lineage sorting this method is known to be statistically consistent; however, for lateral gene transfers it was recently shown that a zone...... of inconsistency exists for a specific four-taxon tree topology, and it was posed as an open question whether inconsistencies could exist for other four-taxon tree topologies? In this letter we analyze all remaining four-taxon topologies and show that no other inconsistencies exist....

  18. A self-consistent model for low-high transitions in tokamaks

    International Nuclear Information System (INIS)

    Guzdar, P.N.; Hassam, A.B.

    1996-01-01

    A system of equations that couples the rapidly varying fluctuations of resistive ballooning modes to the slowly varying transport of the density, vorticity and parallel momentum have been derived and solved numerically. Only a single toroidal mode number is retained in the present work. The low-mode (L-mode) phase consists of strong poloidally asymmetric particle transport driven by resistive ballooning modes, with larger flux on the outboard side compared to the inboard side. With the onset of shear flow driven by a combination of toroidal drive mechanisms as well as the Reynolds stress, the fluctuations associated with the resistive ballooning modes are attenuated leading to a strong reduction in the particle transport. The drop in the particle transport results in steepening of the density profile leading to the high-mode (H-mode). copyright 1996 American Institute of Physics

  19. Coulomb displacement energies in relativistic and non-relativistic self-consistent models

    International Nuclear Information System (INIS)

    Marcos, S.; Savushkin, L.N.; Giai, N. van.

    1992-03-01

    Coulomb displacement energies in mirror nuclei are comparatively analyzed in Dirac-Hartree and Skyrme-Hartree-Fock models. Using a non-linear effective Lagrangian fitted on ground state properties of finite nuclei, it is found that the predictions of relativistic models are lower than those of Hartree-Fock calculations with Skyrme force. The main sources of reduction are the kinetic energy and the Coulomb-nuclear interference potential. The discrepancy with the data is larger than in the Skyrme-Hartree-Fock case. (author) 24 refs., 3 tabs

  20. Is the thermal-spike model consistent with experimentally determined electron temperature?

    International Nuclear Information System (INIS)

    Ajryan, Eh.A.; Fedorov, A.V.; Kostenko, B.F.

    2000-01-01

    Carbon K-Auger electron spectra from amorphous carbon foils induced by fast heavy ions are theoretically investigated. The high-energy tail of the Auger structure showing a clear projectile charge dependence is analyzed within the thermal-spike model framework as well as in the frame of another model taking into account some kinetic features of the process. A poor comparison results between theoretically and experimentally determined temperatures are suggested to be due to an improper account of double electron excitations or due to shake-up processes which leave the system in a more energetic initial state than a statically screened core hole

  1. Comparison of combinatorial clustering methods on pharmacological data sets represented by machine learning-selected real molecular descriptors.

    Science.gov (United States)

    Rivera-Borroto, Oscar Miguel; Marrero-Ponce, Yovani; García-de la Vega, José Manuel; Grau-Ábalo, Ricardo del Corazón

    2011-12-27

    Cluster algorithms play an important role in diversity related tasks of modern chemoinformatics, with the widest applications being in pharmaceutical industry drug discovery programs. The performance of these grouping strategies depends on various factors such as molecular representation, mathematical method, algorithmical technique, and statistical distribution of data. For this reason, introduction and comparison of new methods are necessary in order to find the model that best fits the problem at hand. Earlier comparative studies report on Ward's algorithm using fingerprints for molecular description as generally superior in this field. However, problems still remain, i.e., other types of numerical descriptions have been little exploited, current descriptors selection strategy is trial and error-driven, and no previous comparative studies considering a broader domain of the combinatorial methods in grouping chemoinformatic data sets have been conducted. In this work, a comparison between combinatorial methods is performed,with five of them being novel in cheminformatics. The experiments are carried out using eight data sets that are well established and validated in the medical chemistry literature. Each drug data set was represented by real molecular descriptors selected by machine learning techniques, which are consistent with the neighborhood principle. Statistical analysis of the results demonstrates that pharmacological activities of the eight data sets can be modeled with a few of families with 2D and 3D molecular descriptors, avoiding classification problems associated with the presence of nonrelevant features. Three out of five of the proposed cluster algorithms show superior performance over most classical algorithms and are similar (or slightly superior in the most optimistic sense) to Ward's algorithm. The usefulness of these algorithms is also assessed in a comparative experiment to potent QSAR and machine learning classifiers, where they perform

  2. Investigating the consistency between proxy-based reconstructions and climate models using data assimilation: a mid-Holocene case study

    NARCIS (Netherlands)

    A. Mairesse; H. Goosse; P. Mathiot; H. Wanner; S. Dubinkina (Svetlana)

    2013-01-01

    htmlabstractThe mid-Holocene (6 kyr BP; thousand years before present) is a key period to study the consistency between model results and proxy-based reconstruction data as it corresponds to a standard test for models and a reasonable number of proxy-based records is available. Taking advantage of

  3. Strong time-consistency in the cartel-versus-fringe model

    NARCIS (Netherlands)

    Groot, F.; Withagen, C.A.A.M.; Zeeuw, de A.J.

    2003-01-01

    Due to developments on the oil market in the 1970s, the theory of exhaustible resources was extended with the cartel-versus-fringe model to characterize markets with one big coherent cartel and a large number of small suppliers called the fringe. Because cartel and fringe are leader and follower,

  4. Self-consistent semi-analytic models of the first stars

    Science.gov (United States)

    Visbal, Eli; Haiman, Zoltán; Bryan, Greg L.

    2018-04-01

    We have developed a semi-analytic framework to model the large-scale evolution of the first Population III (Pop III) stars and the transition to metal-enriched star formation. Our model follows dark matter haloes from cosmological N-body simulations, utilizing their individual merger histories and three-dimensional positions, and applies physically motivated prescriptions for star formation and feedback from Lyman-Werner (LW) radiation, hydrogen ionizing radiation, and external metal enrichment due to supernovae winds. This method is intended to complement analytic studies, which do not include clustering or individual merger histories, and hydrodynamical cosmological simulations, which include detailed physics, but are computationally expensive and have limited dynamic range. Utilizing this technique, we compute the cumulative Pop III and metal-enriched star formation rate density (SFRD) as a function of redshift at z ≥ 20. We find that varying the model parameters leads to significant qualitative changes in the global star formation history. The Pop III star formation efficiency and the delay time between Pop III and subsequent metal-enriched star formation are found to have the largest impact. The effect of clustering (i.e. including the three-dimensional positions of individual haloes) on various feedback mechanisms is also investigated. The impact of clustering on LW and ionization feedback is found to be relatively mild in our fiducial model, but can be larger if external metal enrichment can promote metal-enriched star formation over large distances.

  5. A consistent multigroup model for radiative transfer and its underlying mean opacities

    International Nuclear Information System (INIS)

    Turpault, Rodolphe

    2005-01-01

    In some regimes, such as in plasma physics or in super orbital atmospheric entry of space objects, the effects of radiation are crucial and can tremendously modify the hydrodynamics of the gas. In such cases, it is therefore important to have a good prediction of the radiative variables. However, full transport solutions of these multi-dimensional, time-dependent problems are too expensive to get to be involved in a coupled configuration. It is hence necessary to develop other models for radiation that are cheap, yet accurate enough to give good predictions of the radiative effects. We will herein introduce the multigroup-M1 model and look at its characteristics and in particular try to separate the angular error from the frequential one since these two approximation play very different roles. The angular behaviour of the model will be tested on a case proposed by Su and Olson and used by Olson et al. to compare various moments and (flux-limited) diffusion models. For the frequency behaviour, we use a simplified flame test-case and show the importance of taking good mean opacities

  6. Thermodynamically consistent modeling and simulation of multi-component two-phase flow with partial miscibility

    KAUST Repository

    Kou, Jisheng; Sun, Shuyu

    2017-01-01

    A general diffuse interface model with a realistic equation of state (e.g. Peng-Robinson equation of state) is proposed to describe the multi-component two-phase fluid flow based on the principles of the NVT-based framework which is an attractive

  7. Self-consistent model for the radial current generation during fishbone activity

    International Nuclear Information System (INIS)

    Lutsenko, V.V.; Marchenko, V.S.

    2002-01-01

    Line broadened quasilinear burst model, originally developed for the bump-on-tail instability [H. L. Berk et al., Nucl. Fusion 35, 1661 (1995)], is extended to the problem of sheared flow generation by the fishbone burst. It is supposed that the radial current of the resonant fast ions can be sufficient to create the transport barrier

  8. Latent state-trait models for longitudinal family data : Investigating consistency in perceived support

    NARCIS (Netherlands)

    Loncke, Justine; Mayer, Axel; Eichelsheim, Veroni I.; Branje, Susan J.T.; Meeus, Wim H.J.; Koot, Hans M.; Buysse, Ann; Loeys, Tom

    2017-01-01

    Support is key to healthy family functioning. Using the family social relations model (SRM), it has already been shown that variability in perceived support is mostly attributed to individual perceiver effects. Little is known, however, as to whether those effects are stable or occasion-specific.

  9. Latent state-trait models for longitudinal family data investigating consistency in perceived support

    NARCIS (Netherlands)

    Loncke, Justine; Mayer, Axel; Eichelsheim, Veroni I.; Branje, Susan J. T.; Meeus, W.H.J.; Koot, Hans M.; Buysse, Ann; Loeys, Tom

    Support is key to healthy family functioning. Using the family social relations model (SRM), it has already been shown that variability in perceived support is mostly attributed to individual perceiver effects. Little is known, however, as to whether those effects are stable or occasion-specific.

  10. A self-consistent model for the Galactic cosmic ray, antiproton and positron spectra

    CERN Multimedia

    CERN. Geneva

    2015-01-01

    In this talk I will present the escape model of Galactic cosmic rays. This model explains the measured cosmic ray spectra of individual groups of nuclei from TeV to EeV energies. It predicts an early transition to extragalactic cosmic rays, in agreement with recent Auger data. The escape model also explains the soft neutrino spectrum 1/E^2.5 found by IceCube in concordance with Fermi gamma-ray data. I will show that within the same model one can explain the excess of positrons and antiprotons above 20 GeV found by PAMELA and AMS-02, the discrepancy in the slopes of the spectra of cosmic ray protons and heavier nuclei in the TeV-PeV energy range and the plateau in cosmic ray dipole anisotropy in the 2-50 TeV energy range by adding the effects of a 2 million year old nearby supernova.

  11. Consistent stress-strain ductile fracture model as applied to two grades of beryllium

    International Nuclear Information System (INIS)

    Priddy, T.G.; Benzley, S.E.; Ford, L.M.

    1980-01-01

    Published yield and ultimate biaxial stress and strain data for two grades of beryllium are correlated with a more complete method of characterizing macroscopic strain at fracture initiation in ductile materials. Results are compared with those obtained from an exponential, mean stress dependent, model. Simple statistical methods are employed to illustrate the degree of correlation for each method with the experimental data

  12. Self-consistent collisional-radiative model for hydrogen atoms: Atom–atom interaction and radiation transport

    International Nuclear Information System (INIS)

    Colonna, G.; Pietanza, L.D.; D’Ammando, G.

    2012-01-01

    Graphical abstract: Self-consistent coupling between radiation, state-to-state kinetics, electron kinetics and fluid dynamics. Highlight: ► A CR model of shock-wave in hydrogen plasma has been presented. ► All equations have been coupled self-consistently. ► Non-equilibrium electron and level distributions are obtained. ► The results show non-local effects and non-equilibrium radiation. - Abstract: A collisional-radiative model for hydrogen atom, coupled self-consistently with the Boltzmann equation for free electrons, has been applied to model a shock tube. The kinetic model has been completed considering atom–atom collisions and the vibrational kinetics of the ground state of hydrogen molecules. The atomic level kinetics has been also coupled with a radiative transport equation to determine the effective adsorption and emission coefficients and non-local energy transfer.

  13. Thermodynamically consistent modeling and simulation of multi-component two-phase flow with partial miscibility

    KAUST Repository

    Kou, Jisheng

    2017-12-09

    A general diffuse interface model with a realistic equation of state (e.g. Peng-Robinson equation of state) is proposed to describe the multi-component two-phase fluid flow based on the principles of the NVT-based framework which is an attractive alternative recently over the NPT-based framework to model the realistic fluids. The proposed model uses the Helmholtz free energy rather than Gibbs free energy in the NPT-based framework. Different from the classical routines, we combine the first law of thermodynamics and related thermodynamical relations to derive the entropy balance equation, and then we derive a transport equation of the Helmholtz free energy density. Furthermore, by using the second law of thermodynamics, we derive a set of unified equations for both interfaces and bulk phases that can describe the partial miscibility of multiple fluids. A relation between the pressure gradient and chemical potential gradients is established, and this relation leads to a new formulation of the momentum balance equation, which demonstrates that chemical potential gradients become the primary driving force of fluid motion. Moreover, we prove that the proposed model satisfies the total (free) energy dissipation with time. For numerical simulation of the proposed model, the key difficulties result from the strong nonlinearity of Helmholtz free energy density and tight coupling relations between molar densities and velocity. To resolve these problems, we propose a novel convex-concave splitting of Helmholtz free energy density and deal well with the coupling relations between molar densities and velocity through very careful physical observations with a mathematical rigor. We prove that the proposed numerical scheme can preserve the discrete (free) energy dissipation. Numerical tests are carried out to verify the effectiveness of the proposed method.

  14. Molecular Descriptors Family on Structure Activity Relationships 1. Review of the Methodology

    Directory of Open Access Journals (Sweden)

    Lorentz JÄNTSCHI

    2005-01-01

    Full Text Available This review cumulates the knowledge about the use of Molecular Descriptors Family usage on Structure Activity Relationships. The methodology is augmented through the general Structure Activity Relationships methodology. The obtained models in a series of five papers are quantitatively analyzed by comparing with previous reported results by using of the correlated correlations tests. The scores for a series of 13 data sets unpublished yet results are presented. Two unrestricted online access portals to the Molecular Descriptors Family Structure Activity Relationship models results are given.

  15. Fourier descriptor classification of differential eddy current probe impedance plane trajectories

    International Nuclear Information System (INIS)

    Lord, W.; Satish, S.R.

    1984-01-01

    This chapter describes the use of a parametric model for representing the two-dimensional eddy current impedance plane trajectory. The main advantage of this approach is the ability to reconstruct the trajectory from the model coefficients. Fourier descriptors are used to facilitate defect classification. The Fourier descriptors are obtained by expanding the complex contour function in a Fourier series. Functions of Fourier coefficients which are invariant under transformation of the trajectory are derived and incorporated into a feature vector. Defect classification is obtained by using the K-Means algorithm to cluster the feature vectors. It is demonstrated that the Fourier descriptor approach represents a powerful tool which have several advantages over nonparametric approaches including its insensitivity to drift in the eddy current instrument as well as variations in the probe speed

  16. Multiscale Region-Level VHR Image Change Detection via Sparse Change Descriptor and Robust Discriminative Dictionary Learning

    Directory of Open Access Journals (Sweden)

    Yuan Xu

    2015-01-01

    Full Text Available Very high resolution (VHR image change detection is challenging due to the low discriminative ability of change feature and the difficulty of change decision in utilizing the multilevel contextual information. Most change feature extraction techniques put emphasis on the change degree description (i.e., in what degree the changes have happened, while they ignore the change pattern description (i.e., how the changes changed, which is of equal importance in characterizing the change signatures. Moreover, the simultaneous consideration of the classification robust to the registration noise and the multiscale region-consistent fusion is often neglected in change decision. To overcome such drawbacks, in this paper, a novel VHR image change detection method is proposed based on sparse change descriptor and robust discriminative dictionary learning. Sparse change descriptor combines the change degree component and the change pattern component, which are encoded by the sparse representation error and the morphological profile feature, respectively. Robust change decision is conducted by multiscale region-consistent fusion, which is implemented by the superpixel-level cosparse representation with robust discriminative dictionary and the conditional random field model. Experimental results confirm the effectiveness of the proposed change detection technique.

  17. Self-Consistent 3D Modeling of Electron Cloud Dynamics and Beam Response

    International Nuclear Information System (INIS)

    Furman, Miguel; Furman, M.A.; Celata, C.M.; Kireeff-Covo, M.; Sonnad, K.G.; Vay, J.-L.; Venturini, M.; Cohen, R.; Friedman, A.; Grote, D.; Molvik, A.; Stoltz, P.

    2007-01-01

    We present recent advances in the modeling of beam electron-cloud dynamics, including surface effects such as secondary electron emission, gas desorption, etc, and volumetric effects such as ionization of residual gas and charge-exchange reactions. Simulations for the HCX facility with the code WARP/POSINST will be described and their validity demonstrated by benchmarks against measurements. The code models a wide range of physical processes and uses a number of novel techniques, including a large-timestep electron mover that smoothly interpolates between direct orbit calculation and guiding-center drift equations, and a new computational technique, based on a Lorentz transformation to a moving frame, that allows the cost of a fully 3D simulation to be reduced to that of a quasi-static approximation

  18. Genome scale models of yeast: towards standardized evaluation and consistent omic integration

    DEFF Research Database (Denmark)

    Sanchez, Benjamin J.; Nielsen, Jens

    2015-01-01

    Genome scale models (GEMs) have enabled remarkable advances in systems biology, acting as functional databases of metabolism, and as scaffolds for the contextualization of high-throughput data. In the case of Saccharomyces cerevisiae (budding yeast), several GEMs have been published and are curre......Genome scale models (GEMs) have enabled remarkable advances in systems biology, acting as functional databases of metabolism, and as scaffolds for the contextualization of high-throughput data. In the case of Saccharomyces cerevisiae (budding yeast), several GEMs have been published...... in which all levels of omics data (from gene expression to flux) have been integrated in yeast GEMs. Relevant conclusions and current challenges for both GEM evaluation and omic integration are highlighted....

  19. Do we really use rainfall observations consistent with reality in hydrological modelling?

    Science.gov (United States)

    Ciampalini, Rossano; Follain, Stéphane; Raclot, Damien; Crabit, Armand; Pastor, Amandine; Moussa, Roger; Le Bissonnais, Yves

    2017-04-01

    Spatial and temporal patterns in rainfall control how water reaches soil surface and interacts with soil properties (i.e., soil wetting, infiltration, saturation). Once a hydrological event is defined by a rainfall with its spatiotemporal variability and by some environmental parameters such as soil properties (including land use, topographic and anthropic features), the evidence shows that each parameter variation produces different, specific outputs (e.g., runoff, flooding etc.). In this study, we focus on the effect of rainfall patterns because, due to the difficulty to dispose of detailed data, their influence in modelling is frequently underestimated or neglected. A rainfall event affects a catchment non uniformly, it is spatially localized and its pattern moves in space and time. The way and the time how the water reaches the soil and saturates it respect to the geometry of the catchment deeply influences soil saturation, runoff, and then sediment delivery. This research, approaching a hypothetical, simple case, aims to stimulate the debate on the reliability of the rainfall quality used in hydrological / soil erosion modelling. We test on a small catchment of the south of France (Roujan, Languedoc Roussillon) the influence of rainfall variability with the use of a HD hybrid hydrological - soil erosion model, combining a cinematic wave with the St. Venant equation and a simplified "bucket" conceptual model for ground water, able to quantify the effect of different spatiotemporal patterns of a very-high-definition synthetic rainfall. Results indicate that rainfall spatiotemporal patterns are crucial simulating an erosive event: differences between spatially uniform rainfalls, as frequently adopted in simulations, and some hypothetical rainfall patterns here applied, reveal that the outcome of a simulated event can be highly underestimated.

  20. Flood damage: a model for consistent, complete and multipurpose scenarios

    Directory of Open Access Journals (Sweden)

    S. Menoni

    2016-12-01

    implemented in ex post damage assessments, also with the objective of better programming financial resources that will be needed for these types of events in the future. On the other hand, integrated interpretations of flood events are fundamental to adapting and optimizing flood mitigation strategies on the basis of thorough forensic investigation of each event, as corroborated by the implementation of the model in a case study.

  1. A consistent model for leptogenesis, dark matter and the IceCube signal

    Energy Technology Data Exchange (ETDEWEB)

    Fiorentin, M. Re [School of Physics and Astronomy, University of Southampton,SO17 1BJ Southampton (United Kingdom); Niro, V. [Departamento de Física Teórica, Universidad Autónoma de Madrid,Cantoblanco, E-28049 Madrid (Spain); Instituto de Física Teórica UAM/CSIC,Calle Nicolás Cabrera 13-15, Cantoblanco, E-28049 Madrid (Spain); Fornengo, N. [Dipartimento di Fisica, Università di Torino,via P. Giuria, 1, 10125 Torino (Italy); Istituto Nazionale di Fisica Nucleare, Sezione di Torino,via P. Giuria, 1, 10125 Torino (Italy)

    2016-11-04

    We discuss a left-right symmetric extension of the Standard Model in which the three additional right-handed neutrinos play a central role in explaining the baryon asymmetry of the Universe, the dark matter abundance and the ultra energetic signal detected by the IceCube experiment. The energy spectrum and neutrino flux measured by IceCube are ascribed to the decays of the lightest right-handed neutrino N{sub 1}, thus fixing its mass and lifetime, while the production of N{sub 1} in the primordial thermal bath occurs via a freeze-in mechanism driven by the additional SU(2){sub R} interactions. The constraints imposed by IceCube and the dark matter abundance allow nonetheless the heavier right-handed neutrinos to realize a standard type-I seesaw leptogenesis, with the B−L asymmetry dominantly produced by the next-to-lightest neutrino N{sub 2}. Further consequences and predictions of the model are that: the N{sub 1} production implies a specific power-law relation between the reheating temperature of the Universe and the vacuum expectation value of the SU(2){sub R} triplet; leptogenesis imposes a lower bound on the reheating temperature of the Universe at 7×10{sup 9} GeV. Additionally, the model requires a vanishing absolute neutrino mass scale m{sub 1}≃0.

  2. Demonstration of a geostatistical approach to physically consistent downscaling of climate modeling simulations

    KAUST Repository

    Jha, Sanjeev Kumar; Mariethoz, Gregoire; Evans, Jason P.; McCabe, Matthew

    2013-01-01

    A downscaling approach based on multiple-point geostatistics (MPS) is presented. The key concept underlying MPS is to sample spatial patterns from within training images, which can then be used in characterizing the relationship between different variables across multiple scales. The approach is used here to downscale climate variables including skin surface temperature (TSK), soil moisture (SMOIS), and latent heat flux (LH). The performance of the approach is assessed by applying it to data derived from a regional climate model of the Murray-Darling basin in southeast Australia, using model outputs at two spatial resolutions of 50 and 10 km. The data used in this study cover the period from 1985 to 2006, with 1985 to 2005 used for generating the training images that define the relationships of the variables across the different spatial scales. Subsequently, the spatial distributions for the variables in the year 2006 are determined at 10 km resolution using the 50 km resolution data as input. The MPS geostatistical downscaling approach reproduces the spatial distribution of TSK, SMOIS, and LH at 10 km resolution with the correct spatial patterns over different seasons, while providing uncertainty estimates through the use of multiple realizations. The technique has the potential to not only bridge issues of spatial resolution in regional and global climate model simulations but also in feature sharpening in remote sensing applications through image fusion, filling gaps in spatial data, evaluating downscaled variables with available remote sensing images, and aggregating/disaggregating hydrological and groundwater variables for catchment studies.

  3. A new texture descriptor based on local micro-pattern for detection of architectural distortion in mammographic images

    Science.gov (United States)

    de Oliveira, Helder C. R.; Moraes, Diego R.; Reche, Gustavo A.; Borges, Lucas R.; Catani, Juliana H.; de Barros, Nestor; Melo, Carlos F. E.; Gonzaga, Adilson; Vieira, Marcelo A. C.

    2017-03-01

    This paper presents a new local micro-pattern texture descriptor for the detection of Architectural Distortion (AD) in digital mammography images. AD is a subtle contraction of breast parenchyma that may represent an early sign of breast cancer. Due to its subtlety and variability, AD is more difficult to detect compared to microcalcifications and masses, and is commonly found in retrospective evaluations of false-negative mammograms. Several computer-based systems have been proposed for automatic detection of AD, but their performance are still unsatisfactory. The proposed descriptor, Local Mapped Pattern (LMP), is a generalization of the Local Binary Pattern (LBP), which is considered one of the most powerful feature descriptor for texture classification in digital images. Compared to LBP, the LMP descriptor captures more effectively the minor differences between the local image pixels. Moreover, LMP is a parametric model which can be optimized for the desired application. In our work, the LMP performance was compared to the LBP and four Haralick's texture descriptors for the classification of 400 regions of interest (ROIs) extracted from clinical mammograms. ROIs were selected and divided into four classes: AD, normal tissue, microcalcifications and masses. Feature vectors were used as input to a multilayer perceptron neural network, with a single hidden layer. Results showed that LMP is a good descriptor to distinguish AD from other anomalies in digital mammography. LMP performance was slightly better than the LBP and comparable to Haralick's descriptors (mean classification accuracy = 83%).

  4. Evaluating color descriptors for object and scene recognition.

    Science.gov (United States)

    van de Sande, Koen E A; Gevers, Theo; Snoek, Cees G M

    2010-09-01

    Image category recognition is important to access visual information on the level of objects and scene types. So far, intensity-based descriptors have been widely used for feature extraction at salient points. To increase illumination invariance and discriminative power, color descriptors have been proposed. Because many different descriptors exist, a structured overview is required of color invariant descriptors in the context of image category recognition. Therefore, this paper studies the invariance properties and the distinctiveness of color descriptors (software to compute the color descriptors from this paper is available from http://www.colordescriptors.com) in a structured way. The analytical invariance properties of color descriptors are explored, using a taxonomy based on invariance properties with respect to photometric transformations, and tested experimentally using a data set with known illumination conditions. In addition, the distinctiveness of color descriptors is assessed experimentally using two benchmarks, one from the image domain and one from the video domain. From the theoretical and experimental results, it can be derived that invariance to light intensity changes and light color changes affects category recognition. The results further reveal that, for light intensity shifts, the usefulness of invariance is category-specific. Overall, when choosing a single descriptor and no prior knowledge about the data set and object and scene categories is available, the OpponentSIFT is recommended. Furthermore, a combined set of color descriptors outperforms intensity-based SIFT and improves category recognition by 8 percent on the PASCAL VOC 2007 and by 7 percent on the Mediamill Challenge.

  5. LIDT-DD: A New Self-Consistent Debris Disc Model Including Radiation Pressure and Coupling Dynamical and Collisional Evolution

    Science.gov (United States)

    Kral, Q.; Thebault, P.; Charnoz, S.

    2014-01-01

    The first attempt at developing a fully self-consistent code coupling dynamics and collisions to study debris discs (Kral et al. 2013) is presented. So far, these two crucial mechanisms were studied separately, with N-body and statistical collisional codes respectively, because of stringent computational constraints. We present a new model named LIDT-DD which is able to follow over long timescales the coupled evolution of dynamics (including radiation forces) and collisions in a self-consistent way.

  6. Advancing nucleosynthesis in self-consistent, multidimensional models of core-collapse supernovae

    International Nuclear Information System (INIS)

    Austin Harris, J.; Chertkow, M.A.; Blondin, J.M.; Pedro Marronetti; Florida Atlantic University, Boca Raton, FL

    2014-01-01

    We investigate CCSN in polar axisymmetric simulations using the multidimensional radiation hydrodynamics code CHIMERA. Computational costs have traditionally constrained the evolution of the nuclear composition in CCSN models to, at best, a 14-species α-network. However, the limited capacity of the α-network to accurately evolve detailed composition, the neutronization and the nuclear energy generation rate has fettered the ability of prior CCSN simulations to accurately reproduce the chemical abundances and energy distributions as known from observations. These deficits can be partially ameliorated by 'post-processing' with a more realistic network. Lagrangian tracer particles placed throughout the star record the temporal evolution of the initial simulation and enable the extension of the nuclear network evolution by incorporating larger systems in post-processing nucleosynthesis calculations. We present post-processing results of four ab initio axisymmetric CCSN 2D models evolved with the smaller α-network, and initiated from stellar metallicity, nonrotating progenitors of mass 12, 15, 20, and 25 M ⊙ 2 . As a test of the limitations of postprocessing, we provide preliminary results from an ongoing simulation of the 15 M ⊙ model evolved with a realistic 150 species nuclear reaction network in situ. With more accurate energy generation rates and an improved determination of the thermodynamic trajectories of the tracer particles, we can better unravel the complicated multidimensional 'mass-cut' in CCSN simulations and probe for less energetically significant nuclear processes like the νp-process and the r-process, which require still larger networks. (author)

  7. Consistency of different tropospheric models and mapping functions for precise GNSS processing

    Science.gov (United States)

    Graffigna, Victoria; Hernández-Pajares, Manuel; García-Rigo, Alberto; Gende, Mauricio

    2017-04-01

    The TOmographic Model of the IONospheric electron content (TOMION) software implements a simultaneous precise geodetic and ionospheric modeling, which can be used to test new approaches for real-time precise GNSS modeling (positioning, ionospheric and tropospheric delays, clock errors, among others). In this work, the software is used to estimate the Zenith Tropospheric Delay (ZTD) emulating real time and its performance is evaluated through a comparative analysis with a built-in GIPSY estimation and IGS final troposphere product, exemplified in a two-day experiment performed in East Australia. Furthermore, the troposphere mapping function was upgraded from Niell to Vienna approach. On a first scenario, only forward processing was activated and the coordinates of the Wide Area GNSS network were loosely constrained, without fixing the carrier phase ambiguities, for both reference and rover receivers. On a second one, precise point positioning (PPP) was implemented, iterating for a fixed coordinates set for the second day. Comparisons between TOMION, IGS and GIPSY estimates have been performed and for the first one, IGS clocks and orbits were considered. The agreement with GIPSY results seems to be 10 times better than with the IGS final ZTD product, despite having considered IGS products for the computations. Hence, the subsequent analysis was carried out with respect to the GIPSY computations. The estimates show a typical bias of 2cm for the first strategy and of 7mm for PPP, in the worst cases. Moreover, Vienna mapping function showed in general a fairly better agreement than Niell one for both strategies. The RMS values' were found to be around 1cm for all studied situations, with a slightly fitter performance for the Niell one. Further improvement could be achieved for such estimations with coefficients for the Vienna mapping function calculated from raytracing as well as integrating meteorological comparative parameters.

  8. Self-consistent one-dimensional modelling of x-ray laser plasmas

    International Nuclear Information System (INIS)

    Wan, A.S.; Walling, R.S.; Scott, H.A.; Mayle, R.W.; Osterheld, A.L.

    1992-01-01

    This paper presents the simulation of a planar, one-dimensional expanding Ge x-ray laser plasma using a new code which combines hydrodynamics, laser absorption, and detailed level population calculations within the same simulation. Previously, these simulations were performed in separate steps. We will present the effect of line transfer on gains and excited level populations and compare the line transfer result with simulations using escape probabilities. We will also discuss the impact of different atomic models on the accuracy of our simulation

  9. Stretched-exponential decay functions from a self-consistent model of dielectric relaxation

    International Nuclear Information System (INIS)

    Milovanov, A.V.; Rasmussen, J.J.; Rypdal, K.

    2008-01-01

    There are many materials whose dielectric properties are described by a stretched exponential, the so-called Kohlrausch-Williams-Watts (KWW) relaxation function. Its physical origin and statistical-mechanical foundation have been a matter of debate in the literature. In this Letter we suggest a model of dielectric relaxation, which naturally leads to a stretched exponential decay function. Some essential characteristics of the underlying charge conduction mechanisms are considered. A kinetic description of the relaxation and charge transport processes is proposed in terms of equations with time-fractional derivatives

  10. In situ neutron diffraction and Elastic–Plastic Self-Consistent polycrystal modeling of HT-9

    International Nuclear Information System (INIS)

    Clausen, B.; Brown, D.W.; Bourke, M.A.M.; Saleh, T.A.; Maloy, S.A.

    2012-01-01

    Qualifying materials for use in reactors with fluences greater than 200 dpa (displacements per atom) requires development of advanced alloys and irradiations in fast reactors to test these alloys. Research into the mechanical behavior of these materials under reactor conditions is ongoing. In order to probe changes in deformation mechanisms due to radiation in these materials, samples of HT-9 were tested in tension in situ on the SMARTS instrument at Los Alamos Neutron Science Center. Experimental results, confirmed with modeling, show significant load sharing between the carbides and parent phase of the steel beyond yield, displaying the critical role of carbides during deformation, along with basic texture development.

  11. In situ neutron diffraction and Elastic-Plastic Self-Consistent polycrystal modeling of HT-9

    Energy Technology Data Exchange (ETDEWEB)

    Clausen, B., E-mail: clausen@lanl.gov [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Brown, D.W.; Bourke, M.A.M.; Saleh, T.A.; Maloy, S.A. [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)

    2012-06-15

    Qualifying materials for use in reactors with fluences greater than 200 dpa (displacements per atom) requires development of advanced alloys and irradiations in fast reactors to test these alloys. Research into the mechanical behavior of these materials under reactor conditions is ongoing. In order to probe changes in deformation mechanisms due to radiation in these materials, samples of HT-9 were tested in tension in situ on the SMARTS instrument at Los Alamos Neutron Science Center. Experimental results, confirmed with modeling, show significant load sharing between the carbides and parent phase of the steel beyond yield, displaying the critical role of carbides during deformation, along with basic texture development.

  12. Structural protein descriptors in 1-dimension and their sequence-based predictions.

    Science.gov (United States)

    Kurgan, Lukasz; Disfani, Fatemeh Miri

    2011-09-01

    The last few decades observed an increasing interest in development and application of 1-dimensional (1D) descriptors of protein structure. These descriptors project 3D structural features onto 1D strings of residue-wise structural assignments. They cover a wide-range of structural aspects including conformation of the backbone, burying depth/solvent exposure and flexibility of residues, and inter-chain residue-residue contacts. We perform first-of-its-kind comprehensive comparative review of the existing 1D structural descriptors. We define, review and categorize ten structural descriptors and we also describe, summarize and contrast over eighty computational models that are used to predict these descriptors from the protein sequences. We show that the majority of the recent sequence-based predictors utilize machine learning models, with the most popular being neural networks, support vector machines, hidden Markov models, and support vector and linear regressions. These methods provide high-throughput predictions and most of them are accessible to a non-expert user via web servers and/or stand-alone software packages. We empirically evaluate several recent sequence-based predictors of secondary structure, disorder, and solvent accessibility descriptors using a benchmark set based on CASP8 targets. Our analysis shows that the secondary structure can be predicted with over 80% accuracy and segment overlap (SOV), disorder with over 0.9 AUC, 0.6 Matthews Correlation Coefficient (MCC), and 75% SOV, and relative solvent accessibility with PCC of 0.7 and MCC of 0.6 (0.86 when homology is used). We demonstrate that the secondary structure predicted from sequence without the use of homology modeling is as good as the structure extracted from the 3D folds predicted by top-performing template-based methods.

  13. Fourier Descriptor Analysis and Unification of Voice Range Profile Contours: Method and Applications

    Science.gov (United States)

    Pabon, Peter; Ternstrom, Sten; Lamarche, Anick

    2011-01-01

    Purpose: To describe a method for unified description, statistical modeling, and comparison of voice range profile (VRP) contours, even from diverse sources. Method: A morphologic modeling technique, which is based on Fourier descriptors (FDs), is applied to the VRP contour. The technique, which essentially involves resampling of the curve of the…

  14. A Single Neonatal Exposure to BMAA in a Rat Model Produces Neuropathology Consistent with Neurodegenerative Diseases

    Directory of Open Access Journals (Sweden)

    Laura Louise Scott

    2017-12-01

    Full Text Available Although cyanobacterial β-N-methylamino-l-alanine (BMAA has been implicated in the development of Alzheimer’s Disease (AD, Parkinson’s Disease (PD and Amyotrophic Lateral Sclerosis (ALS, no BMAA animal model has reproduced all the neuropathology typically associated with these neurodegenerative diseases. We present here a neonatal BMAA model that causes β-amyloid deposition, neurofibrillary tangles of hyper-phosphorylated tau, TDP-43 inclusions, Lewy bodies, microbleeds and microgliosis as well as severe neuronal loss in the hippocampus, striatum, substantia nigra pars compacta, and ventral horn of the spinal cord in rats following a single BMAA exposure. We also report here that BMAA exposure on particularly PND3, but also PND4 and 5, the critical period of neurogenesis in the rodent brain, is substantially more toxic than exposure to BMAA on G14, PND6, 7 and 10 which suggests that BMAA could potentially interfere with neonatal neurogenesis in rats. The observed selective toxicity of BMAA during neurogenesis and, in particular, the observed pattern of neuronal loss observed in BMAA-exposed rats suggest that BMAA elicits its effect by altering dopamine and/or serotonin signaling in rats.

  15. A Thermodynamically-consistent FBA-based Approach to Biogeochemical Reaction Modeling

    Science.gov (United States)

    Shapiro, B.; Jin, Q.

    2015-12-01

    Microbial rates are critical to understanding biogeochemical processes in natural environments. Recently, flux balance analysis (FBA) has been applied to predict microbial rates in aquifers and other settings. FBA is a genome-scale constraint-based modeling approach that computes metabolic rates and other phenotypes of microorganisms. This approach requires a prior knowledge of substrate uptake rates, which is not available for most natural microbes. Here we propose to constrain substrate uptake rates on the basis of microbial kinetics. Specifically, we calculate rates of respiration (and fermentation) using a revised Monod equation; this equation accounts for both the kinetics and thermodynamics of microbial catabolism. Substrate uptake rates are then computed from the rates of respiration, and applied to FBA to predict rates of microbial growth. We implemented this method by linking two software tools, PHREEQC and COBRA Toolbox. We applied this method to acetotrophic methanogenesis by Methanosarcina barkeri, and compared the simulation results to previous laboratory observations. The new method constrains acetate uptake by accounting for the kinetics and thermodynamics of methanogenesis, and predicted well the observations of previous experiments. In comparison, traditional methods of dynamic-FBA constrain acetate uptake on the basis of enzyme kinetics, and failed to reproduce the experimental results. These results show that microbial rate laws may provide a better constraint than enzyme kinetics for applying FBA to biogeochemical reaction modeling.

  16. A multichannel model for the self-consistent analysis of coherent transport in graphene nanoribbons.

    Science.gov (United States)

    Mencarelli, Davide; Pierantoni, Luca; Farina, Marco; Di Donato, Andrea; Rozzi, Tullio

    2011-08-23

    In this contribution, we analyze the multichannel coherent transport in graphene nanoribbons (GNRs) by a scattering matrix approach. We consider the transport properties of GNR devices of a very general form, involving multiple bands and multiple leads. The 2D quantum transport over the whole GNR surface, described by the Schrödinger equation, is strongly nonlinear as it implies calculation of self-generated and externally applied electrostatic potentials, solutions of the 3D Poisson equation. The surface charge density is computed as a balance of carriers traveling through the channel at all of the allowed energies. Moreover, formation of bound charges corresponding to a discrete modal spectrum is observed and included in the model. We provide simulation examples by considering GNR configurations typical for transistor devices and GNR protrusions that find an interesting application as cold cathodes for X-ray generation. With reference to the latter case, a unified model is required in order to couple charge transport and charge emission. However, to a first approximation, these could be considered as independent problems, as in the example. © 2011 American Chemical Society

  17. Mental health courts and their selection processes: modeling variation for consistency.

    Science.gov (United States)

    Wolff, Nancy; Fabrikant, Nicole; Belenko, Steven

    2011-10-01

    Admission into mental health courts is based on a complicated and often variable decision-making process that involves multiple parties representing different expertise and interests. To the extent that eligibility criteria of mental health courts are more suggestive than deterministic, selection bias can be expected. Very little research has focused on the selection processes underpinning problem-solving courts even though such processes may dominate the performance of these interventions. This article describes a qualitative study designed to deconstruct the selection and admission processes of mental health courts. In this article, we describe a multi-stage, complex process for screening and admitting clients into mental health courts. The selection filtering model that is described has three eligibility screening stages: initial, assessment, and evaluation. The results of this study suggest that clients selected by mental health courts are shaped by the formal and informal selection criteria, as well as by the local treatment system.

  18. Interface Consistency

    DEFF Research Database (Denmark)

    Staunstrup, Jørgen

    1998-01-01

    This paper proposes that Interface Consistency is an important issue for the development of modular designs. Byproviding a precise specification of component interfaces it becomes possible to check that separately developedcomponents use a common interface in a coherent matter thus avoiding a very...... significant source of design errors. Awide range of interface specifications are possible, the simplest form is a syntactical check of parameter types.However, today it is possible to do more sophisticated forms involving semantic checks....

  19. Towards a more consistent picture of isopycnal mixing in climate models

    Science.gov (United States)

    Gnanadesikan, A.; Pradal, M. A. S.; Koszalka, I.; Abernathey, R. P.

    2014-12-01

    The stirring of tracers by mesoscale eddies along isopycnal surfaces is often represented in coarse-resolution models by the Redi diffusion parameter ARedi. Theoretical treatments of ARedi often assume it should scale as the eddy energy or the growth rate of mesoscale eddies,. producing a picture where it is high in boundary currents and low )of order a few hundred m2/s) in the gyre interiors. However, observational estimates suggest that ARedi should be very large (of order thousands of m2/s) in the gyre interior. We present results of recent simulations comparing a range of spatially constant values ARedi (with values of 400, 800, 1200 and 2400 m2/s) to a spatially resolved estimate based on altimetry and a zonally averaged version of the same estimate. In general, increasing the ARedi coefficient destratifies and warms the high latitudes. Relative to our control simulation, the spatially dependent coefficient is lower in the Southern Ocean, but high in the North Pacific, and so the temperature changes mirror this. We also examine the response of ocean hypoxia to these changes. In general, the zonally averaged version of the altimetry-based estimate of ARedi does not capture the full 2d representation.

  20. Complementarity of DM Searches in a Consistent Simplified Model: the Case of Z'

    CERN Document Server

    Jacques, Thomas; Morgante, Enrico; Racco, Davide; Rameez, Mohamed; Riotto, Antonio

    2016-01-01

    We analyze the constraints from direct and indirect detection on fermionic Majorana Dark Matter (DM). Because the interaction with the Standard Model (SM) particles is spin-dependent, a priori the constraints that one gets from neutrino telescopes, the LHC and direct detection experiments are comparable. We study the complementarity of these searches in a particular example, in which a heavy $Z'$ mediates the interactions between the SM and the DM. We find that in most cases IceCube provides the strongest bounds on this scenario, while the LHC constraints are only meaningful for smaller dark matter masses. These light masses are less motivated by thermal relic abundance considerations. We show that the dominant annihilation channels of the light DM in the Sun are either $b \\bar b$ or $t \\bar t$, while the heavy DM annihilation is completely dominated by $Zh$ channel. The latter produces a hard neutrino spectrum which has not been previously analyzed. We study the neutrino spectrum yielded by DM and recast Ice...

  1. Complementarity of DM searches in a consistent simplified model: the case of Z′

    International Nuclear Information System (INIS)

    Jacques, Thomas; Katz, Andrey; Morgante, Enrico; Racco, Davide; Rameez, Mohamed; Riotto, Antonio

    2016-01-01

    We analyze the constraints from direct and indirect detection on fermionic Majorana Dark Matter (DM). Because the interaction with the Standard Model (SM) particles is spin-dependent, a priori the constraints that one gets from neutrino telescopes, the LHC, direct and indirect detection experiments are comparable. We study the complementarity of these searches in a particular example, in which a heavy Z ′ mediates the interactions between the SM and the DM. We find that for heavy dark matter indirect detection provides the strongest bounds on this scenario, while IceCube bounds are typically stronger than those from direct detection. The LHC constraints are dominant for smaller dark matter masses. These light masses are less motivated by thermal relic abundance considerations. We show that the dominant annihilation channels of the light DM in the Sun and the Galactic Center are either bb̄ or tt̄, while the heavy DM annihilation is completely dominated by Zh channel. The latter produces a hard neutrino spectrum which has not been previously analyzed. We study the neutrino spectrum yielded by DM and recast IceCube constraints to allow proper comparison with constraints from direct and indirect detection experiments and LHC exclusions.

  2. Clumpy molecular clouds: A dynamic model self-consistently regulated by T Tauri star formation

    International Nuclear Information System (INIS)

    Norman, C.; Silk, J.

    1980-01-01

    A new model is proposed which can account for the longevity, energetics, and dynamical structure of dark molecular clouds. It seems clear that the kinetic and gravitational energy in macroscopic cloud motions cannot account for the energetic of many molecular clouds. A stellar energy source must evidently be tapped, and infrared observations indicate that one cannot utilize massive stars in dark clouds. Recent observations of a high space density of T Tauri stars in some dark clouds provide the basis for our assertion that high-velocity winds from these low-mass pre--main-sequence stars provide a continuous dynamic input into molecular clouds. The T Tauri winds sweep up shells of gas, the intersections or collisions of which form dense clumps embedded in a more rarefied interclump medium. Observations constrain the clumps to be ram-pressure confined, but at the relatively low Mach numbers, continuous leakage occurs. This mass input into the interclump medium leads to the existence of two phases; a dense, cold phase (clumps of density approx.10 4 --10 5 cm -3 and temperature approx.10 K) and a warm, more diffuse, interclump medium (ICM, of density approx.10 3 --10 4 cm -3 and temperature approx.30 K). Clump collisions lead to coalescence, and the evolution of the mass spectrum of clumps is studied

  3. A Self-consistent Model of a Ray Through the Orion Complex

    Science.gov (United States)

    Abel, N. P.; Ferland, G. J.

    2003-12-01

    The Orion Complex is the best studied region of active star formation, with observational data available over the entire electromagnetic spectrum. These extensive observations give us a good idea of the physical structure of Orion, that being a thin ( ˜ 0.1 parsec) blister H II region on the face of the molecular cloud OMC-1. A PDR, where the transition from atoms & ions to molecules occurs, forms an interface between the two. Most of the physical processes are driven by starlight from the Trapezium cluster, with the star Ori C being the strongest source of radiation. Observations made towards lines of sight near Ori C reveal numerous H II and molecular line intensities. Photoionization calculations have played an important role in determining the physical properties of the regions where these lines originate, but thus far have treated the H II region and PDR as separate problems. Actually these regions are energized by the same source of radiation, with the gas hydrodynamics providing the physical link between them. Here were present a unified physical model of a single ray through the Orion Complex. We choose a region 60'' west of Ori C, where extensive observations exist. These include lines that originate within the H II region, background PDR, and from regions deep inside OMC-1 itself. An improved treatment of the grain, molecular hydrogen, and CO physics have all been developed as part of the continuing evolution of the plasma code Cloudy, so that we can now simultaneously predict the full spectrum with few free parameters. This provides a holistic approach that will be validated in this well-studied environment then extended to the distant starburst galaxies. Acknowledgements: We thank the NSF and NASA for support.

  4. A comparison between space-time video descriptors

    Science.gov (United States)

    Costantini, Luca; Capodiferro, Licia; Neri, Alessandro

    2013-02-01

    The description of space-time patches is a fundamental task in many applications such as video retrieval or classification. Each space-time patch can be described by using a set of orthogonal functions that represent a subspace, for example a sphere or a cylinder, within the patch. In this work, our aim is to investigate the differences between the spherical descriptors and the cylindrical descriptors. In order to compute the descriptors, the 3D spherical and cylindrical Zernike polynomials are employed. This is important because both the functions are based on the same family of polynomials, and only the symmetry is different. Our experimental results show that the cylindrical descriptor outperforms the spherical descriptor. However, the performances of the two descriptors are similar.

  5. Structure-Activity Relationships on the Molecular Descriptors Family Project at the End

    Directory of Open Access Journals (Sweden)

    Lorentz JÄNTSCHI

    2007-12-01

    Full Text Available Molecular Descriptors Family (MDF on the Structure-Activity Relationships (SAR, a promising approach in investigation and quantification of the link between 2D and 3D structural information and the activity, and its potential in the analysis of the biological active compounds is summarized. The approach, attempts to correlate molecular descriptors family generated and calculated on a set of biological active compounds with their observed activity. The estimation as well as prediction abilities of the approach are presented. The obtained MDF SAR models can be used to predict the biological activity of unknown substrates in a series of compounds.

  6. CALCULATION OF COEFFICIENT OF SHARING OCTANOL-WATER OF ORGANIC COMPOUNDS USING MOLECULAR DESCRIPTORS

    Directory of Open Access Journals (Sweden)

    B. Souyei

    2010-12-01

    Full Text Available A quantitative structure-property relationship (QSPR study is carried out to develop correlations that relate the molecular structures of organic compounds to their Octanol- Water partition coefficients, Kow , using molecular descriptors. The correlations are simple in application with good accuracy, which provide an easy, direct and relatively accurate way to calculate Kow. Such calculation gives us a model that gives results in remarkable correlation with the descriptors of blocks fragments of the atom-centered and functional groups (R2 = 0.949, δ = 0477 (R2 = 0.926,δ = 0,548 respectively.

  7. Fingerprint Identification Using SIFT-Based Minutia Descriptors and Improved All Descriptor-Pair Matching

    Directory of Open Access Journals (Sweden)

    Jiuqiang Han

    2013-03-01

    Full Text Available The performance of conventional minutiae-based fingerprint authentication algorithms degrades significantly when dealing with low quality fingerprints with lots of cuts or scratches. A similar degradation of the minutiae-based algorithms is observed when small overlapping areas appear because of the quite narrow width of the sensors. Based on the detection of minutiae, Scale Invariant Feature Transformation (SIFT descriptors are employed to fulfill verification tasks in the above difficult scenarios. However, the original SIFT algorithm is not suitable for fingerprint because of: (1 the similar patterns of parallel ridges; and (2 high computational resource consumption. To enhance the efficiency and effectiveness of the algorithm for fingerprint verification, we propose a SIFT-based Minutia Descriptor (SMD to improve the SIFT algorithm through image processing, descriptor extraction and matcher. A two-step fast matcher, named improved All Descriptor-Pair Matching (iADM, is also proposed to implement the 1:N verifications in real-time. Fingerprint Identification using SMD and iADM (FISiA achieved a significant improvement with respect to accuracy in representative databases compared with the conventional minutiae-based method. The speed of FISiA also can meet real-time requirements.

  8. Process of Integrating Screening and Detailed Risk-based Modeling Analyses to Ensure Consistent and Scientifically Defensible Results

    International Nuclear Information System (INIS)

    Buck, John W.; McDonald, John P.; Taira, Randal Y.

    2002-01-01

    To support cleanup and closure of these tanks, modeling is performed to understand and predict potential impacts to human health and the environment. Pacific Northwest National Laboratory developed a screening tool for the United States Department of Energy, Office of River Protection that estimates the long-term human health risk, from a strategic planning perspective, posed by potential tank releases to the environment. This tool is being conditioned to more detailed model analyses to ensure consistency between studies and to provide scientific defensibility. Once the conditioning is complete, the system will be used to screen alternative cleanup and closure strategies. The integration of screening and detailed models provides consistent analyses, efficiencies in resources, and positive feedback between the various modeling groups. This approach of conditioning a screening methodology to more detailed analyses provides decision-makers with timely and defensible information and increases confidence in the results on the part of clients, regulators, and stakeholders

  9. Application of the adiabatic self-consistent collective coordinate method to a solvable model of prolate-oblate shape coexistence

    International Nuclear Information System (INIS)

    Kobayasi, Masato; Matsuyanagi, Kenichi; Nakatsukasa, Takashi; Matsuo, Masayuki

    2003-01-01

    The adiabatic self-consistent collective coordinate method is applied to an exactly solvable multi-O(4) model that is designed to describe nuclear shape coexistence phenomena. The collective mass and dynamics of large amplitude collective motion in this model system are analyzed, and it is shown that the method yields a faithful description of tunneling motion through a barrier between the prolate and oblate local minima in the collective potential. The emergence of the doublet pattern is clearly described. (author)

  10. An Analysis of Descriptors of Volatile Organic Compounds and Their Impact on Rate Constant for Reaction with Hydroxyl Radicals

    Science.gov (United States)

    2018-05-01

    5e. TASK NUMBER 5f. WORK UNIT NUMBER 7. PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES) Excet, Inc.; 2108 Emmorton Park Road , Suite 201...SPONSORING / MONITORING AGENCY NAME(S) AND ADDRESS(ES) Defense Threat Reduction Agency, 8725 John J. Kingman Road , MSC 6201, Fort Belvoir, VA 22060...bond descriptors may be useful for the construction of predictive modeling. 15. SUBJECT TERMS Volatile organic compound (VOC) Chemical descriptors

  11. Modeling of the 3RS tau protein with self-consistent field method and Monte Carlo simulation

    NARCIS (Netherlands)

    Leermakers, F.A.M.; Jho, Y.S.; Zhulina, E.B.

    2010-01-01

    Using a model with amino acid resolution of the 196 aa N-terminus of the 3RS tau protein, we performed both a Monte Carlo study and a complementary self-consistent field (SCF) analysis to obtain detailed information on conformational properties of these moieties near a charged plane (mimicking the

  12. Multinational consistency of a discrete choice model in quantifying health states for the extended 5-level EQ-5D

    NARCIS (Netherlands)

    Krabbe, P.F.M.; Devlin, N.J.; Stolk, E.A.; Shah, K.K.; Oppe, M.; Van Hout, B.; Quik, E.H.; Pickard, A.S.; Xie, F.

    2013-01-01

    Objectives: To investigate the feasibility of choice experiments for EQ-5D-5L states using computer-based data collection, and to examine the consistency of the estimated parameters values derived after modeling the stated preference data across countries in a multinational study. Methods: Similar

  13. Correspondence dictionary from free English term to INIS descriptors

    International Nuclear Information System (INIS)

    1993-03-01

    This dictionary is intended for the on-line users of INIS database who select controlled terms (INIS descriptors) starting from free terms. The purpose of terminology control is (1) to reduce the ambiguity of the term use among different subject fields, and (2) to improve the recall by coordinating the synonyms. The controlled terms are collected in the thesaurus, but it is not always easy to find suitable descriptors. This dictionary has been compiled by analyzing existing records, and provides the specialists' know-how of converting free terms to descriptors. Besides the compilation of this dictionary, the characteristics of the assigned descriptors were also clarified. (J.P.N.)

  14. A thermodynamically consistent quasi-particle model without temperature-dependent infinity of the vacuum zero point energy

    International Nuclear Information System (INIS)

    Cao Jing; Jiang Yu; Sun Weimin; Zong Hongshi

    2012-01-01

    In this Letter, an improved quasi-particle model is presented. Unlike the previous approach of establishing quasi-particle model, we introduce a classical background field (it is allowed to depend on the temperature) to deal with the infinity of thermal vacuum energy which exists in previous quasi-particle models. After taking into account the effect of this classical background field, the partition function of quasi-particle system can be made well-defined. Based on this and following the standard ensemble theory, we construct a thermodynamically consistent quasi-particle model without the need of any reformulation of statistical mechanics or thermodynamical consistency relation. As an application of our model, we employ it to the case of (2+1) flavor QGP at zero chemical potential and finite temperature and obtain a good fit to the recent lattice simulation results of Borsányi et al. A comparison of the result of our model with early calculations using other models is also presented. It is shown that our method is general and can be generalized to the case where the effective mass depends not only on the temperature but also on the chemical potential.

  15. Partial solvation parameters and LSER molecular descriptors

    International Nuclear Information System (INIS)

    Panayiotou, Costas

    2012-01-01

    Graphical abstract: The one-to-one correspondence of LSER molecular descriptors and partial solvation parameters (PSPs) for propionic acid. Highlights: ► Quantum-mechanics based development of a new QSPR predictive method. ► One-to-one correspondence of partial solvation parameters and LSER molecular descriptors. ► Development of alternative routes for the determination of partial solvation parameters and solubility parameters. ► Expansion and enhancement of solubility parameter approach. - Abstract: The partial solvation parameters (PSP) have been defined recently, on the basis of the insight derived from modern quantum chemical calculations, in an effort to overcome some of the inherent restrictions of the original definition of solubility parameter and expand its range of applications. The present work continues along these lines and introduces two new solvation parameters, the van der Waals and the polarity/refractivity ones, which may replace both of the former dispersion and polar PSPs. Thus, one may use either the former scheme of PSPs (dispersion, polar, acidic, and basic) or, equivalently, the new scheme (van der Waals, polarity/refractivity, acidic, basic). The new definitions are made in a simple and straightforward manner and, thus, the strength and appeal of the widely accepted concept of solubility parameter is preserved. The inter-relations of the various PSPs are critically discussed and their values are tabulated for a variety of common substances. The advantage of the new scheme of PSPs is the bridge that makes with the corresponding Abraham’s LSER descriptors. With this bridge, one may exchange information between PSPs, LSER experimental scales, and quantum mechanics calculations such as via the COSMO-RS theory. The proposed scheme is a predictive one and it is applicable to, both, homo-solvated and hetero-solvated compounds. The new scheme is tested for the calculation of activity coefficients at infinite dilution, for octanol

  16. Direct detection of WIMPs: implications of a self-consistent truncated isothermal model of the Milky Way's dark matter halo

    Science.gov (United States)

    Chaudhury, Soumini; Bhattacharjee, Pijushpani; Cowsik, Ramanath

    2010-09-01

    Direct detection of Weakly Interacting Massive Particle (WIMP) candidates of Dark Matter (DM) is studied within the context of a self-consistent truncated isothermal model of the finite-size dark halo of the Galaxy. The halo model, based on the ``King model'' of the phase space distribution function of collisionless DM particles, takes into account the modifications of the phase-space structure of the halo due to the gravitational influence of the observed visible matter in a self-consistent manner. The parameters of the halo model are determined by a fit to a recently determined circular rotation curve of the Galaxy that extends up to ~ 60 kpc. Unlike in the Standard Halo Model (SHM) customarily used in the analysis of the results of WIMP direct detection experiments, the velocity distribution of the WIMPs in our model is non-Maxwellian with a cut-off at a maximum velocity that is self-consistently determined by the model itself. For our halo model that provides the best fit to the rotation curve data, the 90% C.L. upper limit on the WIMP-nucleon spin-independent cross section from the recent results of the CDMS-II experiment, for example, is ~ 5.3 × 10-8 pb at a WIMP mass of ~ 71 GeV. We also find, using the original 2-bin annual modulation amplitude data on the nuclear recoil event rate seen in the DAMA experiment, that there exists a range of small WIMP masses, typically ~ 2-16 GeV, within which DAMA collaboration's claimed annual modulation signal purportedly due to WIMPs is compatible with the null results of other experiments. These results, based as they are on a self-consistent model of the dark matter halo of the Galaxy, strengthen the possibility of low-mass (lsim10 GeV) WIMPs as a candidate for dark matter as indicated by several earlier studies performed within the context of the SHM. A more rigorous analysis using DAMA bins over smaller intervals should be able to better constrain the ``DAMA regions'' in the WIMP parameter space within the context of

  17. Shingle 2.0: generalising self-consistent and automated domain discretisation for multi-scale geophysical models

    Science.gov (United States)

    Candy, Adam S.; Pietrzak, Julie D.

    2018-01-01

    The approaches taken to describe and develop spatial discretisations of the domains required for geophysical simulation models are commonly ad hoc, model- or application-specific, and under-documented. This is particularly acute for simulation models that are flexible in their use of multi-scale, anisotropic, fully unstructured meshes where a relatively large number of heterogeneous parameters are required to constrain their full description. As a consequence, it can be difficult to reproduce simulations, to ensure a provenance in model data handling and initialisation, and a challenge to conduct model intercomparisons rigorously. This paper takes a novel approach to spatial discretisation, considering it much like a numerical simulation model problem of its own. It introduces a generalised, extensible, self-documenting approach to carefully describe, and necessarily fully, the constraints over the heterogeneous parameter space that determine how a domain is spatially discretised. This additionally provides a method to accurately record these constraints, using high-level natural language based abstractions that enable full accounts of provenance, sharing, and distribution. Together with this description, a generalised consistent approach to unstructured mesh generation for geophysical models is developed that is automated, robust and repeatable, quick-to-draft, rigorously verified, and consistent with the source data throughout. This interprets the description above to execute a self-consistent spatial discretisation process, which is automatically validated to expected discrete characteristics and metrics. Library code, verification tests, and examples available in the repository at https://github.com/shingleproject/Shingle. Further details of the project presented at http://shingleproject.org.

  18. Multi-Time Scale Model Order Reduction and Stability Consistency Certification of Inverter-Interfaced DG System in AC Microgrid

    Directory of Open Access Journals (Sweden)

    Xiaoxiao Meng

    2018-01-01

    Full Text Available AC microgrid mainly comprise inverter-interfaced distributed generators (IIDGs, which are nonlinear complex systems with multiple time scales, including frequency control, time delay measurements, and electromagnetic transients. The droop control-based IIDG in an AC microgrid is selected as the research object in this study, which comprises power droop controller, voltage- and current-loop controllers, and filter and line. The multi-time scale characteristics of the detailed IIDG model are divided based on singular perturbation theory. In addition, the IIDG model order is reduced by neglecting the system fast dynamics. The static and transient stability consistency of the IIDG model order reduction are demonstrated by extracting features of the IIDG small signal model and using the quadratic approximation method of the stability region boundary, respectively. The dynamic response consistencies of the IIDG model order reduction are evaluated using the frequency, damping and amplitude features extracted by the Prony transformation. Results are applicable to provide a simplified model for the dynamic characteristic analysis of IIDG systems in AC microgrid. The accuracy of the proposed method is verified by using the eigenvalue comparison, the transient stability index comparison and the dynamic time-domain simulation.

  19. Colonic stem cell data are consistent with the immortal model of stem cell division under non-random strand segregation.

    Science.gov (United States)

    Walters, K

    2009-06-01

    Colonic stem cells are thought to reside towards the base of crypts of the colon, but their numbers and proliferation mechanisms are not well characterized. A defining property of stem cells is that they are able to divide asymmetrically, but it is not known whether they always divide asymmetrically (immortal model) or whether there are occasional symmetrical divisions (stochastic model). By measuring diversity of methylation patterns in colon crypt samples, a recent study found evidence in favour of the stochastic model, assuming random segregation of stem cell DNA strands during cell division. Here, the effect of preferential segregation of the template strand is considered to be consistent with the 'immortal strand hypothesis', and explore the effect on conclusions of previously published results. For a sample of crypts, it is shown how, under the immortal model, to calculate mean and variance of the number of unique methylation patterns allowing for non-random strand segregation and compare them with those observed. The calculated mean and variance are consistent with an immortal model that incorporates non-random strand segregation for a range of stem cell numbers and levels of preferential strand segregation. Allowing for preferential strand segregation considerably alters previously published conclusions relating to stem cell numbers and turnover mechanisms. Evidence in favour of the stochastic model may not be as strong as previously thought.

  20. Multimodal image registration based on binary gradient angle descriptor.

    Science.gov (United States)

    Jiang, Dongsheng; Shi, Yonghong; Yao, Demin; Fan, Yifeng; Wang, Manning; Song, Zhijian

    2017-12-01

    Multimodal image registration plays an important role in image-guided interventions/therapy and atlas building, and it is still a challenging task due to the complex intensity variations in different modalities. The paper addresses the problem and proposes a simple, compact, fast and generally applicable modality-independent binary gradient angle descriptor (BGA) based on the rationale of gradient orientation alignment. The BGA can be easily calculated at each voxel by coding the quadrant in which a local gradient vector falls, and it has an extremely low computational complexity, requiring only three convolutions, two multiplication operations and two comparison operations. Meanwhile, the binarized encoding of the gradient orientation makes the BGA more resistant to image degradations compared with conventional gradient orientation methods. The BGA can extract similar feature descriptors for different modalities and enable the use of simple similarity measures, which makes it applicable within a wide range of optimization frameworks. The results for pairwise multimodal and monomodal registrations between various images (T1, T2, PD, T1c, Flair) consistently show that the BGA significantly outperforms localized mutual information. The experimental results also confirm that the BGA can be a reliable alternative to the sum of absolute difference in monomodal image registration. The BGA can also achieve an accuracy of [Formula: see text], similar to that of the SSC, for the deformable registration of inhale and exhale CT scans. Specifically, for the highly challenging deformable registration of preoperative MRI and 3D intraoperative ultrasound images, the BGA achieves a similar registration accuracy of [Formula: see text] compared with state-of-the-art approaches, with a computation time of 18.3 s per case. The BGA improves the registration performance in terms of both accuracy and time efficiency. With further acceleration, the framework has the potential for

  1. A consistent framework for modeling inorganic pesticides: Adaptation of life cycle inventory models to metal-base pesticides

    DEFF Research Database (Denmark)

    Peña, N.A.; Anton, A.; Fantke, Peter

    2016-01-01

    emission factors (percentages) or dynamic models base on specific application scenarios that describe only the behavior of organic pesticides. Currently fixed emission fractions for pesticides dearth to account for the influence of pesticide-specific function to crop type and application methods....... On the other hand the dynamic models need to account for the variability in this interactions in emissions of inorganic pesticides. This lack of appropriate models to estimate emission fractions of inorganic pesticides results in a lower accuracy when accounting for emissions in agriculture......, and it will influence the outcomes of the impact profile. The pesticide emission model PestLCI 2.0 is the most advanced currently available inventory model for LCA intended to provide an estimation of organic pesticide emission fractions to the environment. We use this model as starting point for quantifying emission...

  2. A relativistic self-consistent model for studying enhancement of space charge limited emission due to counter-streaming ions

    Science.gov (United States)

    Lin, M. C.; Verboncoeur, J.

    2016-10-01

    A maximum electron current transmitted through a planar diode gap is limited by space charge of electrons dwelling across the gap region, the so called space charge limited (SCL) emission. By introducing a counter-streaming ion flow to neutralize the electron charge density, the SCL emission can be dramatically raised, so electron current transmission gets enhanced. In this work, we have developed a relativistic self-consistent model for studying the enhancement of maximum transmission by a counter-streaming ion current. The maximum enhancement is found when the ion effect is saturated, as shown analytically. The solutions in non-relativistic, intermediate, and ultra-relativistic regimes are obtained and verified with 1-D particle-in-cell simulations. This self-consistent model is general and can also serve as a comparison for verification of simulation codes, as well as extension to higher dimensions.

  3. Using Trait-State Models to Evaluate the Longitudinal Consistency of Global Self-Esteem From Adolescence to Adulthood

    OpenAIRE

    Donnellan, M. Brent; Kenny, David A.; Trzesniewski, Kali H.; Lucas, Richard E.; Conger, Rand D.

    2012-01-01

    The present research used a latent variable trait-state model to evaluate the longitudinal consistency of self-esteem during the transition from adolescence to adulthood. Analyses were based on ten administrations of the Rosenberg Self-Esteem scale (Rosenberg, 1965) spanning the ages of approximately 13 to 32 for a sample of 451 participants. Results indicated that a completely stable trait factor and an autoregressive trait factor accounted for the majority of the variance in latent self-est...

  4. Evaluating Color Descriptors for Object and Scene Recognition

    NARCIS (Netherlands)

    van de Sande, K.E.A.; Gevers, T.; Snoek, C.G.M.

    2010-01-01

    Image category recognition is important to access visual information on the level of objects and scene types. So far, intensity-based descriptors have been widely used for feature extraction at salient points. To increase illumination invariance and discriminative power, color descriptors have been

  5. Short local descriptors from 2D connected pattern spectra

    NARCIS (Netherlands)

    Bosilj, Petra; Kijak, Ewa; Wilkinson, Michael H. F.; Lefèvre, Sebastien

    2015-01-01

    We propose a local region descriptor based on connected pattern spectra, and combined with normalized central moments. The descriptors are calculated for MSER regions of the image, and their performance compared against SIFT. The MSER regions were chosen because they can be efficiently selected by

  6. Sparse B-spline polynomial descriptors for human activity recognition

    NARCIS (Netherlands)

    Oikonomopoulos, Antonios; Pantic, Maja; Patras, Ioannis

    2009-01-01

    The extraction and quantization of local image and video descriptors for the subsequent creation of visual codebooks is a technique that has proved very effective for image and video retrieval applications. In this paper we build on this concept and propose a new set of visual descriptors that

  7. Universal fragment descriptors for predicting properties of inorganic crystals

    Science.gov (United States)

    Isayev, Olexandr; Oses, Corey; Toher, Cormac; Gossett, Eric; Curtarolo, Stefano; Tropsha, Alexander

    2017-06-01

    Although historically materials discovery has been driven by a laborious trial-and-error process, knowledge-driven materials design can now be enabled by the rational combination of Machine Learning methods and materials databases. Here, data from the AFLOW repository for ab initio calculations is combined with Quantitative Materials Structure-Property Relationship models to predict important properties: metal/insulator classification, band gap energy, bulk/shear moduli, Debye temperature and heat capacities. The prediction's accuracy compares well with the quality of the training data for virtually any stoichiometric inorganic crystalline material, reciprocating the available thermomechanical experimental data. The universality of the approach is attributed to the construction of the descriptors: Property-Labelled Materials Fragments. The representations require only minimal structural input allowing straightforward implementations of simple heuristic design rules.

  8. Comparison of bootstrap current and plasma conductivity models applied in a self-consistent equilibrium calculation for Tokamak plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Andrade, Maria Celia Ramos; Ludwig, Gerson Otto [Instituto Nacional de Pesquisas Espaciais (INPE), Sao Jose dos Campos, SP (Brazil). Lab. Associado de Plasma]. E-mail: mcr@plasma.inpe.br

    2004-07-01

    Different bootstrap current formulations are implemented in a self-consistent equilibrium calculation obtained from a direct variational technique in fixed boundary tokamak plasmas. The total plasma current profile is supposed to have contributions of the diamagnetic, Pfirsch-Schlueter, and the neoclassical Ohmic and bootstrap currents. The Ohmic component is calculated in terms of the neoclassical conductivity, compared here among different expressions, and the loop voltage determined consistently in order to give the prescribed value of the total plasma current. A comparison among several bootstrap current models for different viscosity coefficient calculations and distinct forms for the Coulomb collision operator is performed for a variety of plasma parameters of the small aspect ratio tokamak ETE (Experimento Tokamak Esferico) at the Associated Plasma Laboratory of INPE, in Brazil. We have performed this comparison for the ETE tokamak so that the differences among all the models reported here, mainly regarding plasma collisionality, can be better illustrated. The dependence of the bootstrap current ratio upon some plasma parameters in the frame of the self-consistent calculation is also analysed. We emphasize in this paper what we call the Hirshman-Sigmar/Shaing model, valid for all collisionality regimes and aspect ratios, and a fitted formulation proposed by Sauter, which has the same range of validity but is faster to compute than the previous one. The advantages or possible limitations of all these different formulations for the bootstrap current estimate are analysed throughout this work. (author)

  9. Self-consistent modelling of X-ray photoelectron spectra from air-exposed polycrystalline TiN thin films

    Energy Technology Data Exchange (ETDEWEB)

    Greczynski, G., E-mail: grzgr@ifm.liu.se; Hultman, L.

    2016-11-30

    Highlights: • We present first self-consistent model of TiN core level spectra with a cross-peak qualitative and quantitative agreement. • Model is tested for a series of TiN thin films oxidized to different extent by varying the venting temperature. • Conventional deconvolution process relies on reference binding energies that typically show large spread introducing ambiguity. • By imposing requirement of quantitative cross-peak self-consistency reliability of extracted chemical information is enhanced. • We propose that the cross-peak self-consistency should be a prerequisite for reliable XPS peak modelling. - Abstract: We present first self-consistent modelling of x-ray photoelectron spectroscopy (XPS) Ti 2p, N 1s, O 1s, and C 1s core level spectra with a cross-peak quantitative agreement for a series of TiN thin films grown by dc magnetron sputtering and oxidized to different extent by varying the venting temperature T{sub v} of the vacuum chamber before removing the deposited samples. So-obtained film series constitute a model case for XPS application studies, where certain degree of atmosphere exposure during sample transfer to the XPS instrument is unavoidable. The challenge is to extract information about surface chemistry without invoking destructive pre-cleaning with noble gas ions. All TiN surfaces are thus analyzed in the as-received state by XPS using monochromatic Al Kα radiation (hν = 1486.6 eV). Details of line shapes and relative peak areas obtained from deconvolution of the reference Ti 2p and N 1 s spectra representative of a native TiN surface serve as an input to model complex core level signals from air-exposed surfaces, where contributions from oxides and oxynitrides make the task very challenging considering the influence of the whole deposition process at hand. The essential part of the presented approach is that the deconvolution process is not only guided by the comparison to the reference binding energy values that often show

  10. A stock-flow consistent input-output model with applications to energy price shocks, interest rates, and heat emissions

    Science.gov (United States)

    Berg, Matthew; Hartley, Brian; Richters, Oliver

    2015-01-01

    By synthesizing stock-flow consistent models, input-output models, and aspects of ecological macroeconomics, a method is developed to simultaneously model monetary flows through the financial system, flows of produced goods and services through the real economy, and flows of physical materials through the natural environment. This paper highlights the linkages between the physical environment and the economic system by emphasizing the role of the energy industry. A conceptual model is developed in general form with an arbitrary number of sectors, while emphasizing connections with the agent-based, econophysics, and complexity economics literature. First, we use the model to challenge claims that 0% interest rates are a necessary condition for a stationary economy and conduct a stability analysis within the parameter space of interest rates and consumption parameters of an economy in stock-flow equilibrium. Second, we analyze the role of energy price shocks in contributing to recessions, incorporating several propagation and amplification mechanisms. Third, implied heat emissions from energy conversion and the effect of anthropogenic heat flux on climate change are considered in light of a minimal single-layer atmosphere climate model, although the model is only implicitly, not explicitly, linked to the economic model.

  11. Position Estimation and Local Mapping Using Omnidirectional Images and Global Appearance Descriptors

    Directory of Open Access Journals (Sweden)

    Yerai Berenguer

    2015-10-01

    Full Text Available This work presents some methods to create local maps and to estimate the position of a mobile robot, using the global appearance of omnidirectional images. We use a robot that carries an omnidirectional vision system on it. Every omnidirectional image acquired by the robot is described only with one global appearance descriptor, based on the Radon transform. In the work presented in this paper, two different possibilities have been considered. In the first one, we assume the existence of a map previously built composed of omnidirectional images that have been captured from previously-known positions. The purpose in this case consists of estimating the nearest position of the map to the current position of the robot, making use of the visual information acquired by the robot from its current (unknown position. In the second one, we assume that we have a model of the environment composed of omnidirectional images, but with no information about the location of where the images were acquired. The purpose in this case consists of building a local map and estimating the position of the robot within this map. Both methods are tested with different databases (including virtual and real images taking into consideration the changes of the position of different objects in the environment, different lighting conditions and occlusions. The results show the effectiveness and the robustness of both methods.

  12. Self-consistent Non-LTE Model of Infrared Molecular Emissions and Oxygen Dayglows in the Mesosphere and Lower Thermosphere

    Science.gov (United States)

    Feofilov, Artem G.; Yankovsky, Valentine A.; Pesnell, William D.; Kutepov, Alexander A.; Goldberg, Richard A.; Mauilova, Rada O.

    2007-01-01

    We present the new version of the ALI-ARMS (for Accelerated Lambda Iterations for Atmospheric Radiation and Molecular Spectra) model. The model allows simultaneous self-consistent calculating the non-LTE populations of the electronic-vibrational levels of the O3 and O2 photolysis products and vibrational level populations of CO2, N2,O2, O3, H2O, CO and other molecules with detailed accounting for the variety of the electronic-vibrational, vibrational-vibrational and vibrational-translational energy exchange processes. The model was used as the reference one for modeling the O2 dayglows and infrared molecular emissions for self-consistent diagnostics of the multi-channel space observations of MLT in the SABER experiment It also allows reevaluating the thermalization efficiency of the absorbed solar ultraviolet energy and infrared radiative cooling/heating of MLT by detailed accounting of the electronic-vibrational relaxation of excited photolysis products via the complex chain of collisional energy conversion processes down to the vibrational energy of optically active trace gas molecules.

  13. A time consistent risk averse three-stage stochastic mixed integer optimization model for power generation capacity expansion

    International Nuclear Information System (INIS)

    Pisciella, P.; Vespucci, M.T.; Bertocchi, M.; Zigrino, S.

    2016-01-01

    We propose a multi-stage stochastic optimization model for the generation capacity expansion problem of a price-taker power producer. Uncertainties regarding the evolution of electricity prices and fuel costs play a major role in long term investment decisions, therefore the objective function represents a trade-off between expected profit and risk. The Conditional Value at Risk is the risk measure used and is defined by a nested formulation that guarantees time consistency in the multi-stage model. The proposed model allows one to determine a long term expansion plan which takes into account uncertainty, while the LCoE approach, currently used by decision makers, only allows one to determine which technology should be chosen for the next power plant to be built. A sensitivity analysis is performed with respect to the risk weighting factor and budget amount. - Highlights: • We propose a time consistent risk averse multi-stage model for capacity expansion. • We introduce a case study with uncertainty on electricity prices and fuel costs. • Increased budget moves the investment from gas towards renewables and then coal. • Increased risk aversion moves the investment from coal towards renewables. • Time inconsistency leads to a profit gap between planned and implemented policies.

  14. Thermodynamically consistent modeling and simulation of multi-component two-phase flow model with partial miscibility

    KAUST Repository

    Kou, Jisheng; Sun, Shuyu

    2016-01-01

    A general diffuse interface model with a realistic equation of state (e.g. Peng-Robinson equation of state) is proposed to describe the multi-component two-phase fluid flow based on the principles of the NVT-based framework which is a latest

  15. Using Trait-State Models to Evaluate the Longitudinal Consistency of Global Self-Esteem From Adolescence to Adulthood.

    Science.gov (United States)

    Donnellan, M Brent; Kenny, David A; Trzesniewski, Kali H; Lucas, Richard E; Conger, Rand D

    2012-12-01

    The present research used a latent variable trait-state model to evaluate the longitudinal consistency of self-esteem during the transition from adolescence to adulthood. Analyses were based on ten administrations of the Rosenberg Self-Esteem scale (Rosenberg, 1965) spanning the ages of approximately 13 to 32 for a sample of 451 participants. Results indicated that a completely stable trait factor and an autoregressive trait factor accounted for the majority of the variance in latent self-esteem assessments, whereas state factors accounted for about 16% of the variance in repeated assessments of latent self-esteem. The stability of individual differences in self-esteem increased with age consistent with the cumulative continuity principle of personality development.

  16. Using Trait-State Models to Evaluate the Longitudinal Consistency of Global Self-Esteem From Adolescence to Adulthood

    Science.gov (United States)

    Donnellan, M. Brent; Kenny, David A.; Trzesniewski, Kali H.; Lucas, Richard E.; Conger, Rand D.

    2012-01-01

    The present research used a latent variable trait-state model to evaluate the longitudinal consistency of self-esteem during the transition from adolescence to adulthood. Analyses were based on ten administrations of the Rosenberg Self-Esteem scale (Rosenberg, 1965) spanning the ages of approximately 13 to 32 for a sample of 451 participants. Results indicated that a completely stable trait factor and an autoregressive trait factor accounted for the majority of the variance in latent self-esteem assessments, whereas state factors accounted for about 16% of the variance in repeated assessments of latent self-esteem. The stability of individual differences in self-esteem increased with age consistent with the cumulative continuity principle of personality development. PMID:23180899

  17. Consistent classical supergravity theories

    International Nuclear Information System (INIS)

    Muller, M.

    1989-01-01

    This book offers a presentation of both conformal and Poincare supergravity. The consistent four-dimensional supergravity theories are classified. The formulae needed for further modelling are included

  18. Predicting knee replacement damage in a simulator machine using a computational model with a consistent wear factor.

    Science.gov (United States)

    Zhao, Dong; Sakoda, Hideyuki; Sawyer, W Gregory; Banks, Scott A; Fregly, Benjamin J

    2008-02-01

    Wear of ultrahigh molecular weight polyethylene remains a primary factor limiting the longevity of total knee replacements (TKRs). However, wear testing on a simulator machine is time consuming and expensive, making it impractical for iterative design purposes. The objectives of this paper were first, to evaluate whether a computational model using a wear factor consistent with the TKR material pair can predict accurate TKR damage measured in a simulator machine, and second, to investigate how choice of surface evolution method (fixed or variable step) and material model (linear or nonlinear) affect the prediction. An iterative computational damage model was constructed for a commercial knee implant in an AMTI simulator machine. The damage model combined a dynamic contact model with a surface evolution model to predict how wear plus creep progressively alter tibial insert geometry over multiple simulations. The computational framework was validated by predicting wear in a cylinder-on-plate system for which an analytical solution was derived. The implant damage model was evaluated for 5 million cycles of simulated gait using damage measurements made on the same implant in an AMTI machine. Using a pin-on-plate wear factor for the same material pair as the implant, the model predicted tibial insert wear volume to within 2% error and damage depths and areas to within 18% and 10% error, respectively. Choice of material model had little influence, while inclusion of surface evolution affected damage depth and area but not wear volume predictions. Surface evolution method was important only during the initial cycles, where variable step was needed to capture rapid geometry changes due to the creep. Overall, our results indicate that accurate TKR damage predictions can be made with a computational model using a constant wear factor obtained from pin-on-plate tests for the same material pair, and furthermore, that surface evolution method matters only during the initial

  19. Multi-model comparison highlights consistency in predicted effect of warming on a semi-arid shrub

    Science.gov (United States)

    Renwick, Katherine M.; Curtis, Caroline; Kleinhesselink, Andrew R.; Schlaepfer, Daniel R.; Bradley, Bethany A.; Aldridge, Cameron L.; Poulter, Benjamin; Adler, Peter B.

    2018-01-01

    A number of modeling approaches have been developed to predict the impacts of climate change on species distributions, performance, and abundance. The stronger the agreement from models that represent different processes and are based on distinct and independent sources of information, the greater the confidence we can have in their predictions. Evaluating the level of confidence is particularly important when predictions are used to guide conservation or restoration decisions. We used a multi-model approach to predict climate change impacts on big sagebrush (Artemisia tridentata), the dominant plant species on roughly 43 million hectares in the western United States and a key resource for many endemic wildlife species. To evaluate the climate sensitivity of A. tridentata, we developed four predictive models, two based on empirically derived spatial and temporal relationships, and two that applied mechanistic approaches to simulate sagebrush recruitment and growth. This approach enabled us to produce an aggregate index of climate change vulnerability and uncertainty based on the level of agreement between models. Despite large differences in model structure, predictions of sagebrush response to climate change were largely consistent. Performance, as measured by change in cover, growth, or recruitment, was predicted to decrease at the warmest sites, but increase throughout the cooler portions of sagebrush's range. A sensitivity analysis indicated that sagebrush performance responds more strongly to changes in temperature than precipitation. Most of the uncertainty in model predictions reflected variation among the ecological models, raising questions about the reliability of forecasts based on a single modeling approach. Our results highlight the value of a multi-model approach in forecasting climate change impacts and uncertainties and should help land managers to maximize the value of conservation investments.

  20. Thermodynamically consistent modeling and simulation of multi-component two-phase flow model with partial miscibility

    KAUST Repository

    Kou, Jisheng

    2016-11-25

    A general diffuse interface model with a realistic equation of state (e.g. Peng-Robinson equation of state) is proposed to describe the multi-component two-phase fluid flow based on the principles of the NVT-based framework which is a latest alternative over the NPT-based framework to model the realistic fluids. The proposed model uses the Helmholtz free energy rather than Gibbs free energy in the NPT-based framework. Different from the classical routines, we combine the first law of thermodynamics and related thermodynamical relations to derive the entropy balance equation, and then we derive a transport equation of the Helmholtz free energy density. Furthermore, by using the second law of thermodynamics, we derive a set of unified equations for both interfaces and bulk phases that can describe the partial miscibility of two fluids. A relation between the pressure gradient and chemical potential gradients is established, and this relation leads to a new formulation of the momentum balance equation, which demonstrates that chemical potential gradients become the primary driving force of fluid motion. Moreover, we prove that the proposed model satisfies the total (free) energy dissipation with time. For numerical simulation of the proposed model, the key difficulties result from the strong nonlinearity of Helmholtz free energy density and tight coupling relations between molar densities and velocity. To resolve these problems, we propose a novel convex-concave splitting of Helmholtz free energy density and deal well with the coupling relations between molar densities and velocity through very careful physical observations with a mathematical rigor. We prove that the proposed numerical scheme can preserve the discrete (free) energy dissipation. Numerical tests are carried out to verify the effectiveness of the proposed method.

  1. Empirical phylogenies and species abundance distributions are consistent with pre-equilibrium dynamics of neutral community models with gene flow

    KAUST Repository

    Bonnet-Lebrun, Anne-Sophie

    2017-03-17

    Community characteristics reflect past ecological and evolutionary dynamics. Here, we investigate whether it is possible to obtain realistically shaped modelled communities - i.e., with phylogenetic trees and species abundance distributions shaped similarly to typical empirical bird and mammal communities - from neutral community models. To test the effect of gene flow, we contrasted two spatially explicit individual-based neutral models: one with protracted speciation, delayed by gene flow, and one with point mutation speciation, unaffected by gene flow. The former produced more realistic communities (shape of phylogenetic tree and species-abundance distribution), consistent with gene flow being a key process in macro-evolutionary dynamics. Earlier models struggled to capture the empirically observed branching tempo in phylogenetic trees, as measured by the gamma statistic. We show that the low gamma values typical of empirical trees can be obtained in models with protracted speciation, in pre-equilibrium communities developing from an initially abundant and widespread species. This was even more so in communities sampled incompletely, particularly if the unknown species are the youngest. Overall, our results demonstrate that the characteristics of empirical communities that we have studied can, to a large extent, be explained through a purely neutral model under pre-equilibrium conditions. This article is protected by copyright. All rights reserved.

  2. Empirical phylogenies and species abundance distributions are consistent with pre-equilibrium dynamics of neutral community models with gene flow

    KAUST Repository

    Bonnet-Lebrun, Anne-Sophie; Manica, Andrea; Eriksson, Anders; Rodrigues, Ana S.L.

    2017-01-01

    Community characteristics reflect past ecological and evolutionary dynamics. Here, we investigate whether it is possible to obtain realistically shaped modelled communities - i.e., with phylogenetic trees and species abundance distributions shaped similarly to typical empirical bird and mammal communities - from neutral community models. To test the effect of gene flow, we contrasted two spatially explicit individual-based neutral models: one with protracted speciation, delayed by gene flow, and one with point mutation speciation, unaffected by gene flow. The former produced more realistic communities (shape of phylogenetic tree and species-abundance distribution), consistent with gene flow being a key process in macro-evolutionary dynamics. Earlier models struggled to capture the empirically observed branching tempo in phylogenetic trees, as measured by the gamma statistic. We show that the low gamma values typical of empirical trees can be obtained in models with protracted speciation, in pre-equilibrium communities developing from an initially abundant and widespread species. This was even more so in communities sampled incompletely, particularly if the unknown species are the youngest. Overall, our results demonstrate that the characteristics of empirical communities that we have studied can, to a large extent, be explained through a purely neutral model under pre-equilibrium conditions. This article is protected by copyright. All rights reserved.

  3. A consistent and verifiable macroscopic model for the dissolution of liquid CO2 in water under hydrate forming conditions

    International Nuclear Information System (INIS)

    Radhakrishnan, R.; Demurov, A.; Trout, B.L.; Herzog, H.

    2003-01-01

    Direct injection of liquid CO 2 into the ocean has been proposed as one method to reduce the emission levels of CO 2 into the atmosphere. When liquid CO 2 is injected (normally as droplets) at ocean depths >500 m, a solid interfacial region between the CO 2 and the water is observed to form. This region consists of hydrate clathrates and hinders the rate of dissolution of CO 2 . It is, therefore, expected to have a significant impact on the injection of liquid CO 2 into the ocean. Up until now, no consistent and predictive model for the shrinking of droplets of CO 2 under hydrate forming conditions has been proposed. This is because all models proposed to date have had too many unknowns. By computing rates of the physical and chemical processes in hydrates via molecular dynamics simulations, we have been able to determine independently some of these unknowns. We then propose the most reasonable model and use it to make independent predictions of the rates of mass transfer and thickness of the hydrate region. These predictions are compared to measurements, and implications to the rates of shrinkage of CO 2 droplets under varying flow conditions are discussed. (author)

  4. Random Forest Approach to QSPR Study of Fluorescence Properties Combining Quantum Chemical Descriptors and Solvent Conditions.

    Science.gov (United States)

    Chen, Chia-Hsiu; Tanaka, Kenichi; Funatsu, Kimito

    2018-04-22

    The Quantitative Structure - Property Relationship (QSPR) approach was performed to study the fluorescence absorption wavelengths and emission wavelengths of 413 fluorescent dyes in different solvent conditions. The dyes included the chromophore derivatives of cyanine, xanthene, coumarin, pyrene, naphthalene, anthracene and etc., with the wavelength ranging from 250 nm to 800 nm. An ensemble method, random forest (RF), was employed to construct nonlinear prediction models compared with the results of linear partial least squares and nonlinear support vector machine regression models. Quantum chemical descriptors derived from density functional theory method and solvent information were also used by constructing models. The best prediction results were obtained from RF model, with the squared correlation coefficients [Formula: see text] of 0.940 and 0.905 for λ abs and λ em , respectively. The descriptors used in the models were discussed in detail in this report by comparing the feature importance of RF.

  5. Molecular Descriptors Family on Structure Activity Relationships 3. Antituberculotic Activity of some Polyhydroxyxanthones

    Directory of Open Access Journals (Sweden)

    Sorana BOLBOACĂ

    2005-06-01

    Full Text Available The antituberculotic activity of some polyhydroxyxanthones was estimated using the Molecular Descriptors Family on Structure Activity Relationships methodology. From a total number of 298110 real and distinct calculated descriptors, 94843 were significantly different and entered into multiple linear regression analysis. The best performing bi-varied model was obtained by use of all polyhydroxyxanthones. The MDF SAR model was validated splitting the molecules into training and test sets. A correlated correlations analysis was applied in other to compare the MDF SAR models with the previous SAR model. The prediction ability of antituberculotic activity of polyhydroxyxanthones with MDF SAR methodology is sustained by three arguments: leave-one-out procedure, training vs. test procedure, and the correlated correlations analysis. Looking at the bi-varied MDF SAR model, we can conclude that the antituberculotic activity of polyhydroxyxanthones is almost of geometrical nature (99% and is strongly dependent on partial atomic charge and group electronegativity.

  6. Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory.

    Science.gov (United States)

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

    2017-05-31

    In this work we establish a new temperature dependent procedure within the grand canonical ensemble, to avoid the Dirac delta function exhibited by some of the second order chemical reactivity descriptors based on density functional theory, at a temperature of 0 K. Through the definition of a local chemical potential designed to integrate to the global temperature dependent electronic chemical potential, the local chemical hardness is expressed in terms of the derivative of this local chemical potential with respect to the average number of electrons. For the three-ground-states ensemble model, this local hardness contains a term that is equal to the one intuitively proposed by Meneses, Tiznado, Contreras and Fuentealba, which integrates to the global hardness given by the difference in the first ionization potential, I, and the electron affinity, A, at any temperature. However, in the present approach one finds an additional temperature-dependent term that introduces changes at the local level and integrates to zero. Additionally, a τ-hard dual descriptor and a τ-soft dual descriptor given in terms of the product of the global hardness and the global softness multiplied by the dual descriptor, respectively, are derived. Since all these reactivity indices are given by expressions composed of terms that correspond to products of the global properties multiplied by the electrophilic or nucleophilic Fukui functions, they may be useful for studying and comparing equivalent sites in different chemical environments.

  7. Volume of the steady-state space of financial flows in a monetary stock-flow-consistent model

    Science.gov (United States)

    Hazan, Aurélien

    2017-05-01

    We show that a steady-state stock-flow consistent macro-economic model can be represented as a Constraint Satisfaction Problem (CSP). The set of solutions is a polytope, which volume depends on the constraints applied and reveals the potential fragility of the economic circuit, with no need to study the dynamics. Several methods to compute the volume are compared, inspired by operations research methods and the analysis of metabolic networks, both exact and approximate. We also introduce a random transaction matrix, and study the particular case of linear flows with respect to money stocks.

  8. Using nudging to improve global-regional dynamic consistency in limited-area climate modeling: What should we nudge?

    Science.gov (United States)

    Omrani, Hiba; Drobinski, Philippe; Dubos, Thomas

    2015-03-01

    Regional climate modelling sometimes requires that the regional model be nudged towards the large-scale driving data to avoid the development of inconsistencies between them. These inconsistencies are known to produce large surface temperature and rainfall artefacts. Therefore, it is essential to maintain the synoptic circulation within the simulation domain consistent with the synoptic circulation at the domain boundaries. Nudging techniques, initially developed for data assimilation purposes, are increasingly used in regional climate modeling and offer a workaround to this issue. In this context, several questions on the "optimal" use of nudging are still open. In this study we focus on a specific question which is: What variable should we nudge? in order to maintain the consistencies between the regional model and the driving fields as much as possible. For that, a "Big Brother Experiment", where a reference atmospheric state is known, is conducted using the weather research and forecasting (WRF) model over the Euro-Mediterranean region. A set of 22 3-month simulations is performed with different sets of nudged variables and nudging options (no nudging, indiscriminate nudging, spectral nudging) for summer and winter. The results show that nudging clearly improves the model capacity to reproduce the reference fields. However the skill scores depend on the set of variables used to nudge the regional climate simulations. Nudging the tropospheric horizontal wind is by far the key variable to nudge to simulate correctly surface temperature and wind, and rainfall. To a lesser extent, nudging tropospheric temperature also contributes to significantly improve the simulations. Indeed, nudging tropospheric wind or temperature directly impacts the simulation of the tropospheric geopotential height and thus the synoptic scale atmospheric circulation. Nudging moisture improves the precipitation but the impact on the other fields (wind and temperature) is not significant. As

  9. Visual feature discrimination versus compression ratio for polygonal shape descriptors

    Science.gov (United States)

    Heuer, Joerg; Sanahuja, Francesc; Kaup, Andre

    2000-10-01

    In the last decade several methods for low level indexing of visual features appeared. Most often these were evaluated with respect to their discrimination power using measures like precision and recall. Accordingly, the targeted application was indexing of visual data within databases. During the standardization process of MPEG-7 the view on indexing of visual data changed, taking also communication aspects into account where coding efficiency is important. Even if the descriptors used for indexing are small compared to the size of images, it is recognized that there can be several descriptors linked to an image, characterizing different features and regions. Beside the importance of a small memory footprint for the transmission of the descriptor and the memory footprint in a database, eventually the search and filtering can be sped up by reducing the dimensionality of the descriptor if the metric of the matching can be adjusted. Based on a polygon shape descriptor presented for MPEG-7 this paper compares the discrimination power versus memory consumption of the descriptor. Different methods based on quantization are presented and their effect on the retrieval performance are measured. Finally an optimized computation of the descriptor is presented.

  10. RANZAR Body Systems Framework of diagnostic imaging examination descriptors

    International Nuclear Information System (INIS)

    Pitman, Alexander D.; Penlington, Lisa; Doromal, Darren; Vukolova, Natalia; Slater, Gregory

    2014-01-01

    A unified and logical system of descriptors for diagnostic imaging examinations and procedures is a desirable resource for radiology in Australia and New Zealand and is needed to support core activities of RANZCR. Existing descriptor systems available in Australia and New Zealand (including the Medicare DIST and the ACC Schedule) have significant limitations and are inappropriate for broader clinical application. An anatomically based grid was constructed, with anatomical structures arranged in rows and diagnostic imaging modalities arranged in columns (including nuclear medicine and positron emission tomography). The grid was segregated into five body systems. The cells at the intersection of an anatomical structure row and an imaging modality column were populated with short, formulaic descriptors of the applicable diagnostic imaging examinations. Clinically illogical or physically impossible combinations were ‘greyed out’. Where the same examination applied to different anatomical structures, the descriptor was kept identical for the purposes of streamlining. The resulting Body Systems Framework of diagnostic imaging examination descriptors lists all the reasonably common diagnostic imaging examinations currently performed in Australia and New Zealand using a unified grid structure allowing navigation by both referrers and radiologists. The Framework has been placed on the RANZCR website and is available for access free of charge by registered users. The Body Systems Framework of diagnostic imaging examination descriptors is a system of descriptors based on relationships between anatomical structures and imaging modalities. The Framework is now available as a resource and reference point for the radiology profession and to support core College activities.

  11. Hybrid Histogram Descriptor: A Fusion Feature Representation for Image Retrieval.

    Science.gov (United States)

    Feng, Qinghe; Hao, Qiaohong; Chen, Yuqi; Yi, Yugen; Wei, Ying; Dai, Jiangyan

    2018-06-15

    Currently, visual sensors are becoming increasingly affordable and fashionable, acceleratingly the increasing number of image data. Image retrieval has attracted increasing interest due to space exploration, industrial, and biomedical applications. Nevertheless, designing effective feature representation is acknowledged as a hard yet fundamental issue. This paper presents a fusion feature representation called a hybrid histogram descriptor (HHD) for image retrieval. The proposed descriptor comprises two histograms jointly: a perceptually uniform histogram which is extracted by exploiting the color and edge orientation information in perceptually uniform regions; and a motif co-occurrence histogram which is acquired by calculating the probability of a pair of motif patterns. To evaluate the performance, we benchmarked the proposed descriptor on RSSCN7, AID, Outex-00013, Outex-00014 and ETHZ-53 datasets. Experimental results suggest that the proposed descriptor is more effective and robust than ten recent fusion-based descriptors under the content-based image retrieval framework. The computational complexity was also analyzed to give an in-depth evaluation. Furthermore, compared with the state-of-the-art convolutional neural network (CNN)-based descriptors, the proposed descriptor also achieves comparable performance, but does not require any training process.

  12. JET ENGINE INLET DISTORTION SCREEN AND DESCRIPTOR EVALUATION

    Directory of Open Access Journals (Sweden)

    Jiří Pečinka

    2017-02-01

    Full Text Available Total pressure distortion is one of the three basic flow distortions (total pressure, total temperature and swirl distortion that might appear at the inlet of a gas turbine engine (GTE during operation. Different numerical parameters are used for assessing the total pressure distortion intensity and extent. These summary descriptors are based on the distribution of total pressure in the aerodynamic interface plane. There are two descriptors largely spread around the world, however, three or four others are still in use and can be found in current references. The staff at the University of Defence decided to compare the most common descriptors using basic flow distortion patterns in order to select the most appropriate descriptor for future department research. The most common descriptors were identified based on their prevalence in widely accessible publications. The construction and use of these descriptors are reviewed in the paper. Subsequently, they are applied to radial, angular, and combined distortion patterns of different intensities and with varied mass flow rates. The tests were performed on a specially designed test bench using an electrically driven standalone industrial centrifugal compressor, sucking air through the inlet of a TJ100 small turbojet engine. Distortion screens were placed into the inlet channel to create the desired total pressure distortions. Of the three basic distortions, only the total pressure distortion descriptors were evaluated. However, both total and static pressures were collected using a multi probe rotational measurement system.

  13. DEVELOPING CEFR ILLUSTRATIVE DESCRIPTORS OF ASPECTS OF MEDIATION

    Directory of Open Access Journals (Sweden)

    Brian North

    2016-04-01

    Full Text Available This article reports on a project commissioned and coordinated by the Council of Europe to develop descriptors for the category ‘Mediation’ in the Common European Framework of Reference for Languages. Mediation is the fourth communicative language activity presented in CEFR Chapter 4, complementing reception, interaction and production. Descriptors for mediation had not been developed in the 1993–6 Swiss National Research Project that produced the original set of illustrative descriptors for the CEFR. The work took place in the context of a wider 2013–6 project to provide an extended set of CEFR illustrative descriptors. The article describes the way in which the approach taken to mediation in the project is broader than the one taken in the presentation of mediation in the CEFR text in 2001. In addition to information transfer (conveying received information the new scheme also embraces the construction of meaning and relational mediation: the process of establishing and managing interpersonal relationships in order to create a positive, collaborative environment. Descriptors were also developed for other, related, areas. The article briefly summarises the three phases of validation to which the draft descriptors were subjected before being calibrated to the mathematic scale underlying the CEFR’s levels and descriptors.

  14. A Simulation Model for Drift Resistive Ballooning Turbulence Examining the Influence of Self-consistent Zonal Flows

    Science.gov (United States)

    Cohen, Bruce; Umansky, Maxim; Joseph, Ilon

    2015-11-01

    Progress is reported on including self-consistent zonal flows in simulations of drift-resistive ballooning turbulence using the BOUT + + framework. Previous published work addressed the simulation of L-mode edge turbulence in realistic single-null tokamak geometry using the BOUT three-dimensional fluid code that solves Braginskii-based fluid equations. The effects of imposed sheared ExB poloidal rotation were included, with a static radial electric field fitted to experimental data. In new work our goal is to include the self-consistent effects on the radial electric field driven by the microturbulence, which contributes to the sheared ExB poloidal rotation (zonal flow generation). We describe a model for including self-consistent zonal flows and an algorithm for maintaining underlying plasma profiles to enable the simulation of steady-state turbulence. We examine the role of Braginskii viscous forces in providing necessary dissipation when including axisymmetric perturbations. We also report on some of the numerical difficulties associated with including the axisymmetric component of the fluctuating fields. This work was performed under the auspices of the U.S. Department of Energy under contract DE-AC52-07NA27344 at the Lawrence Livermore National Laboratory (LLNL-ABS-674950).

  15. Integration and consistency testing of groundwater flow models with hydro-geochemistry in site investigations in Finland

    International Nuclear Information System (INIS)

    Pitkaenen, P.; Loefman, J.; Korkealaakso, J.; Koskinen, L.; Ruotsalainen, P.; Hautojaervi, A.; Aeikaes, T.

    1999-01-01

    In the assessment of the suitability and safety of a geological repository for radioactive waste the understanding of the fluid flow at a site is essential. In order to build confidence in the assessment of the hydrogeological performance of a site in various conditions, integration of hydrological and hydrogeochemical methods and studies provides the primary method for investigating the evolution that has taken place in the past, and for predicting future conditions at the potential disposal site. A systematic geochemical sampling campaign was started since the beginning of 1990's in the Finnish site investigation programme. This enabled the initiating of integration and evaluation of site scale hydrogeochemical and groundwater flow models. Hydrogeochemical information has been used to screen relevant external processes and variables for definition of the initial and boundary conditions in hydrological simulations. The results obtained from interpretation and modelling hydrogeochemical evolution have been employed in testing the hydrogeochemical consistency of conceptual flow models. Integration and testing of flow models with hydrogeochemical information are considered to improve significantly the hydrogeological understanding of a site and increases confidence in conceptual hydrogeological models. (author)

  16. Thermodynamic consistency of viscoplastic material models involving external variable rates in the evolution equations for the internal variables

    International Nuclear Information System (INIS)

    Malmberg, T.

    1993-09-01

    The objective of this study is to derive and investigate thermodynamic restrictions for a particular class of internal variable models. Their evolution equations consist of two contributions: the usual irreversible part, depending only on the present state, and a reversible but path dependent part, linear in the rates of the external variables (evolution equations of ''mixed type''). In the first instance the thermodynamic analysis is based on the classical Clausius-Duhem entropy inequality and the Coleman-Noll argument. The analysis is restricted to infinitesimal strains and rotations. The results are specialized and transferred to a general class of elastic-viscoplastic material models. Subsequently, they are applied to several viscoplastic models of ''mixed type'', proposed or discussed in the literature (Robinson et al., Krempl et al., Freed et al.), and it is shown that some of these models are thermodynamically inconsistent. The study is closed with the evaluation of the extended Clausius-Duhem entropy inequality (concept of Mueller) where the entropy flux is governed by an assumed constitutive equation in its own right; also the constraining balance equations are explicitly accounted for by the method of Lagrange multipliers (Liu's approach). This analysis is done for a viscoplastic material model with evolution equations of the ''mixed type''. It is shown that this approach is much more involved than the evaluation of the classical Clausius-Duhem entropy inequality with the Coleman-Noll argument. (orig.) [de

  17. QSAR analysis of salicylamide isosteres with the use of quantum chemical molecular descriptors.

    Science.gov (United States)

    Dolezal, R; Van Damme, S; Bultinck, P; Waisser, K

    2009-02-01

    Quantitative relationships between the molecular structure and the biological activity of 49 isosteric salicylamide derivatives as potential antituberculotics with a new mechanism of action against three Mycobacterial strains were investigated. The molecular structures were represented by quantum chemical B3LYP/6-31G( *) based molecular descriptors. A resulting set of 220 molecular descriptors, including especially electronic properties, was statistically analyzed using multiple linear regression, resulting in acceptable and robust QSAR models. The best QSAR model was found for Mycobacterium tuberculosis (r(2)=0.92; q(2)=0.89), and somewhat less good QSAR models were found for Mycobacterium avium (r(2)=0.84; q(2)=0.78) and Mycobacterium kansasii (r(2)=0.80; q(2)=0.56). All QSAR models were cross-validated using the leave-10-out procedure.

  18. Gabor Weber Local Descriptor for Bovine Iris Recognition

    Directory of Open Access Journals (Sweden)

    Shengnan Sun

    2013-01-01

    Full Text Available Iris recognition is a robust biometric technology. This paper proposes a novel local descriptor for bovine iris recognition, named Gabor Weber local descriptor (GWLD. We first compute the Gabor magnitude maps for the input bovine iris image, and then calculate the differential excitation and orientation for each pixel over each Gabor magnitude map. After that, we use these differential excitations and orientations to construct the GWLD histogram representation. Finally, histogram intersection is adopted to measure the similarity between different GWLD histograms. The experimental results on the SEU bovine iris database verify the representation power of our proposed local descriptor.

  19. Feature Detector and Descriptor for Medical Images

    Science.gov (United States)

    Sargent, Dusty; Chen, Chao-I.; Tsai, Chang-Ming; Wang, Yuan-Fang; Koppel, Daniel

    2009-02-01

    The ability to detect and match features across multiple views of a scene is a crucial first step in many computer vision algorithms for dynamic scene analysis. State-of-the-art methods such as SIFT and SURF perform successfully when applied to typical images taken by a digital camera or camcorder. However, these methods often fail to generate an acceptable number of features when applied to medical images, because such images usually contain large homogeneous regions with little color and intensity variation. As a result, tasks like image registration and 3D structure recovery become difficult or impossible in the medical domain. This paper presents a scale, rotation and color/illumination invariant feature detector and descriptor for medical applications. The method incorporates elements of SIFT and SURF while optimizing their performance on medical data. Based on experiments with various types of medical images, we combined, adjusted, and built on methods and parameter settings employed in both algorithms. An approximate Hessian based detector is used to locate scale invariant keypoints and a dominant orientation is assigned to each keypoint using a gradient orientation histogram, providing rotation invariance. Finally, keypoints are described with an orientation-normalized distribution of gradient responses at the assigned scale, and the feature vector is normalized for contrast invariance. Experiments show that the algorithm detects and matches far more features than SIFT and SURF on medical images, with similar error levels.

  20. Producing physically consistent and bias free extreme precipitation events over the Switzerland: Bridging gaps between meteorology and impact models

    Science.gov (United States)

    José Gómez-Navarro, Juan; Raible, Christoph C.; Blumer, Sandro; Martius, Olivia; Felder, Guido

    2016-04-01

    Extreme precipitation episodes, although rare, are natural phenomena that can threat human activities, especially in areas densely populated such as Switzerland. Their relevance demands the design of public policies that protect public assets and private property. Therefore, increasing the current understanding of such exceptional situations is required, i.e. the climatic characterisation of their triggering circumstances, severity, frequency, and spatial distribution. Such increased knowledge shall eventually lead us to produce more reliable projections about the behaviour of these events under ongoing climate change. Unfortunately, the study of extreme situations is hampered by the short instrumental record, which precludes a proper characterization of events with return period exceeding few decades. This study proposes a new approach that allows studying storms based on a synthetic, but physically consistent database of weather situations obtained from a long climate simulation. Our starting point is a 500-yr control simulation carried out with the Community Earth System Model (CESM). In a second step, this dataset is dynamically downscaled with the Weather Research and Forecasting model (WRF) to a final resolution of 2 km over the Alpine area. However, downscaling the full CESM simulation at such high resolution is infeasible nowadays. Hence, a number of case studies are previously selected. This selection is carried out examining the precipitation averaged in an area encompassing Switzerland in the ESM. Using a hydrological criterion, precipitation is accumulated in several temporal windows: 1 day, 2 days, 3 days, 5 days and 10 days. The 4 most extreme events in each category and season are selected, leading to a total of 336 days to be simulated. The simulated events are affected by systematic biases that have to be accounted before this data set can be used as input in hydrological models. Thus, quantile mapping is used to remove such biases. For this task

  1. A self-consistent model of a thermally balanced quiescent prominence in magnetostatic equilibrium in a uniform gravitational field

    International Nuclear Information System (INIS)

    Lerche, I.; Low, B.C.

    1977-01-01

    A theoretical model of quiescent prominences in the form of an infinite vertical sheet is presented. Self-consistent solutions are obtained by integrating simultaneously the set of nonlinear equations of magnetostatic equilibrium and thermal balance. The basic features of the models are: (1) The prominence matter is confined to a sheet and supported against gravity by a bowed magnetic field. (2) The thermal flux is channelled along magnetic field lines. (3) The thermal flux is everywhere balanced by Low's (1975) hypothetical heat sink which is proportional to the local density. (4) A constant component of the magnetic field along the length of the prominence shields the cool plasma from the hot surrounding. It is assumed that the prominence plasma emits more radiation than it absorbes from the radiation fields of the photosphere, chromosphere and corona, and the above hypothetical heat sink is interpreted to represent the amount of radiative loss that must be balanced by a nonradiative energy input. Using a central density and temperature of 10 11 particles cm -3 and 5000 K respectively, a magnetic field strength between 2 to 10 gauss and a thermal conductivity that varies linearly with temperature, the physical properties implied by the model are discussed. The analytic treatment can also be carried out for a class of more complex thermal conductivities. These models provide a useful starting point for investigating the combined requirements of magnetostatic equilibrium and thermal balance in the quiescent prominence. (Auth.)

  2. Generic Traffic Descriptors in Managing Service Quality in BISDN/ATM Network

    Directory of Open Access Journals (Sweden)

    Ivan Bošnjak

    2002-03-01

    Full Text Available Traffic models for multiservice broadband networks differsignificantly regarding simple analytic models applicable intelephone traffic and circuit-switch network. The paper presentsa clear analysis of standardised traffic descriptors andquality parameters of the main services in BISDNIATM. Trafficdescriptors have been associated with the basic values andconcepts developed within generic traffic theory. Part systematisationof traffic parameters has been performed as basis for formalisedgeneralised description of parameters and effectivequality management of A TM services.

  3. Predicting allergic contact dermatitis: a hierarchical structure activity relationship (SAR) approach to chemical classification using topological and quantum chemical descriptors

    Science.gov (United States)

    Basak, Subhash C.; Mills, Denise; Hawkins, Douglas M.

    2008-06-01

    A hierarchical classification study was carried out based on a set of 70 chemicals—35 which produce allergic contact dermatitis (ACD) and 35 which do not. This approach was implemented using a regular ridge regression computer code, followed by conversion of regression output to binary data values. The hierarchical descriptor classes used in the modeling include topostructural (TS), topochemical (TC), and quantum chemical (QC), all of which are based solely on chemical structure. The concordance, sensitivity, and specificity are reported. The model based on the TC descriptors was found to be the best, while the TS model was extremely poor.

  4. Multi Voxel Descriptor for 3D Texture Retrieval

    Directory of Open Access Journals (Sweden)

    Hero Yudo Martono

    2016-08-01

    Full Text Available In this paper, we present a new feature descriptors  which exploit voxels for 3D textured retrieval system when models vary either by geometric shape or texture or both. First, we perform pose normalisation to modify arbitrary 3D models  in order to have same orientation. We then map the structure of 3D models into voxels. This purposes to make all the 3D models have the same dimensions. Through this voxels, we can capture information from a number of ways.  First, we build biner voxel histogram and color voxel histogram.  Second, we compute distance from centre voxel into other voxels and generate histogram. Then we also compute fourier transform in spectral space.  For capturing texture feature, we apply voxel tetra pattern. Finally, we merge all features by linear combination. For experiment, we use standard evaluation measures such as Nearest Neighbor (NN, First Tier (FT, Second Tier (ST, Average Dynamic Recall (ADR. Dataset in SHREC 2014  and its evaluation program is used to verify the proposed method. Experiment result show that the proposed method  is more accurate when compared with some methods of state-of-the-art.

  5. Static sign language recognition using 1D descriptors and neural networks

    Science.gov (United States)

    Solís, José F.; Toxqui, Carina; Padilla, Alfonso; Santiago, César

    2012-10-01

    A frame work for static sign language recognition using descriptors which represents 2D images in 1D data and artificial neural networks is presented in this work. The 1D descriptors were computed by two methods, first one consists in a correlation rotational operator.1 and second is based on contour analysis of hand shape. One of the main problems in sign language recognition is segmentation; most of papers report a special color in gloves or background for hand shape analysis. In order to avoid the use of gloves or special clothing, a thermal imaging camera was used to capture images. Static signs were picked up from 1 to 9 digits of American Sign Language, a multilayer perceptron reached 100% recognition with cross-validation.

  6. Self-Consistant Numerical Modeling of E-Cloud Driven Instability of a Bunch Train in the CERN SPS

    International Nuclear Information System (INIS)

    Vay, J.-L.; Furman, M.A.; Secondo, R.; Venturini, M.; Fox, J.D.; Rivetta, C.H.

    2010-01-01

    The simulation package WARP-POSINST was recently upgraded for handling multiple bunches and modeling concurrently the electron cloud buildup and its effect on the beam, allowing for direct self-consistent simulation of bunch trains generating, and interacting with, electron clouds. We have used the WARP-POSINST package on massively parallel supercomputers to study the growth rate and frequency patterns in space-time of the electron cloud driven transverse instability for a proton bunch train in the CERN SPS accelerator. Results suggest that a positive feedback mechanism exists between the electron buildup and the e-cloud driven transverse instability, leading to a net increase in predicted electron density. Comparisons to selected experimental data are also given. Electron clouds have been shown to trigger fast growing instabilities on proton beams circulating in the SPS and other accelerators. So far, simulations of electron cloud buildup and their effects on beam dynamics have been performed separately. This is a consequence of the large computational cost of the combined calculation due to large space and time scale disparities between the two processes. We have presented the latest improvements of the simulation package WARP-POSINST for the simulation of self-consistent ecloud effects, including mesh refinement, and generation of electrons from gas ionization and impact at the pipe walls. We also presented simulations of two consecutive bunches interacting with electrons clouds in the SPS, which included generation of secondary electrons. The distribution of electrons in front of the first beam was initialized from a dump taken from a preceding buildup calculation using the POSINST code. In this paper, we present an extension of this work where one full batch of 72 bunches is simulated in the SPS, including the entire buildup calculation and the self-consistent interaction between the bunches and the electrons. Comparisons to experimental data are also given.

  7. Learning to assign binary weights to binary descriptor

    Science.gov (United States)

    Huang, Zhoudi; Wei, Zhenzhong; Zhang, Guangjun

    2016-10-01

    Constructing robust binary local feature descriptors are receiving increasing interest due to their binary nature, which can enable fast processing while requiring significantly less memory than their floating-point competitors. To bridge the performance gap between the binary and floating-point descriptors without increasing the computational cost of computing and matching, optimal binary weights are learning to assign to binary descriptor for considering each bit might contribute differently to the distinctiveness and robustness. Technically, a large-scale regularized optimization method is applied to learn float weights for each bit of the binary descriptor. Furthermore, binary approximation for the float weights is performed by utilizing an efficient alternatively greedy strategy, which can significantly improve the discriminative power while preserve fast matching advantage. Extensive experimental results on two challenging datasets (Brown dataset and Oxford dataset) demonstrate the effectiveness and efficiency of the proposed method.

  8. Correspondence dictionary from free English term to INIS descriptors

    International Nuclear Information System (INIS)

    1991-12-01

    This dictionary is intended for the on-line users of INIS database who select controlled terms (INIS descriptors) starting from free terms. The purpose of terminology control is (1) to reduce the ambiguity of the term use among different subject fields, and (2) to improve the recall by coordinating the synonyms. The controlled terms are collected in the thesaurus, but it is not always easy to find suitable descriptors. This dictionary has been compiled by analyzing existing records, and provides the specialists' know-how of converting free terms to descriptors. The 5,000 records in the physics field were selected, and analyzed by the physicists from the Department of Physics, Ibaraki University. Besides the compilation of this dictionary, the characteristics of the assigned descriptors were also clarified. (J.P.N.)

  9. Character context: a shape descriptor for Arabic handwriting recognition

    Science.gov (United States)

    Mudhsh, Mohammed; Almodfer, Rolla; Duan, Pengfei; Xiong, Shengwu

    2017-11-01

    In the handwriting recognition field, designing good descriptors are substantial to obtain rich information of the data. However, the handwriting recognition research of a good descriptor is still an open issue due to unlimited variation in human handwriting. We introduce a "character context descriptor" that efficiently dealt with the structural characteristics of Arabic handwritten characters. First, the character image is smoothed and normalized, then the character context descriptor of 32 feature bins is built based on the proposed "distance function." Finally, a multilayer perceptron with regularization is used as a classifier. On experimentation with a handwritten Arabic characters database, the proposed method achieved a state-of-the-art performance with recognition rate equal to 98.93% and 99.06% for the 66 and 24 classes, respectively.

  10. Ligand Electron Density Shape Recognition Using 3D Zernike Descriptors

    Science.gov (United States)

    Gunasekaran, Prasad; Grandison, Scott; Cowtan, Kevin; Mak, Lora; Lawson, David M.; Morris, Richard J.

    We present a novel approach to crystallographic ligand density interpretation based on Zernike shape descriptors. Electron density for a bound ligand is expanded in an orthogonal polynomial series (3D Zernike polynomials) and the coefficients from this expansion are employed to construct rotation-invariant descriptors. These descriptors can be compared highly efficiently against large databases of descriptors computed from other molecules. In this manuscript we describe this process and show initial results from an electron density interpretation study on a dataset containing over a hundred OMIT maps. We could identify the correct ligand as the first hit in about 30 % of the cases, within the top five in a further 30 % of the cases, and giving rise to an 80 % probability of getting the correct ligand within the top ten matches. In all but a few examples, the top hit was highly similar to the correct ligand in both shape and chemistry. Further extensions and intrinsic limitations of the method are discussed.

  11. A self-consistent model of rich clusters of galaxies. I. The galactic component of a cluster

    International Nuclear Information System (INIS)

    Konyukov, M.V.

    1985-01-01

    It is shown that to obtain the distribution function for the galactic component of a cluster reduces in the last analysis to solving the boundary-value problem for the gravitational potential of a self-consistent field. The distribution function is determined by two main parameters. An algorithm is constructed for the solution of the problem, and a program is set up to solve it. It is used to establish the region of values of the parameters in the problem for which solutions exist. The scheme proposed is extended to the case where there exists in the cluster a separate central body with a known density distribution (for example, a cD galaxy). A method is indicated for the estimation of the parameters of the model from the results of observations of clusters of galaxies in the optical range

  12. Gabor Weber Local Descriptor for Bovine Iris Recognition

    OpenAIRE

    Sun, Shengnan; Zhao, Lindu; Yang, Shicai

    2013-01-01

    Iris recognition is a robust biometric technology. This paper proposes a novel local descriptor for bovine iris recognition, named Gabor Weber local descriptor (GWLD). We first compute the Gabor magnitude maps for the input bovine iris image, and then calculate the differential excitation and orientation for each pixel over each Gabor magnitude map. After that, we use these differential excitations and orientations to construct the GWLD histogram representation. Finally, histogram intersectio...

  13. New polynomial-based molecular descriptors with low degeneracy.

    Directory of Open Access Journals (Sweden)

    Matthias Dehmer

    Full Text Available In this paper, we introduce a novel graph polynomial called the 'information polynomial' of a graph. This graph polynomial can be derived by using a probability distribution of the vertex set. By using the zeros of the obtained polynomial, we additionally define some novel spectral descriptors. Compared with those based on computing the ordinary characteristic polynomial of a graph, we perform a numerical study using real chemical databases. We obtain that the novel descriptors do have a high discrimination power.

  14. A SELF-CONSISTENT MODEL OF THE CIRCUMSTELLAR DEBRIS CREATED BY A GIANT HYPERVELOCITY IMPACT IN THE HD 172555 SYSTEM

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, B. C.; Melosh, H. J. [Department of Physics, Purdue University, 525 Northwestern Avenue, West Lafayette, IN 47907 (United States); Lisse, C. M. [JHU-APL, 11100 Johns Hopkins Road, Laurel, MD 20723 (United States); Chen, C. H. [STScI, 3700 San Martin Drive, Baltimore, MD 21218 (United States); Wyatt, M. C. [Institute of Astronomy, University of Cambridge, Madingley Road, Cambridge CB3 0HA (United Kingdom); Thebault, P. [LESIA, Observatoire de Paris, F-92195 Meudon Principal Cedex (France); Henning, W. G. [NASA Goddard Space Flight Center, 8800 Greenbelt Road, Greenbelt, MD 20771 (United States); Gaidos, E. [Department of Geology and Geophysics, University of Hawaii at Manoa, Honolulu, HI 96822 (United States); Elkins-Tanton, L. T. [Department of Terrestrial Magnetism, Carnegie Institution for Science, Washington, DC 20015 (United States); Bridges, J. C. [Department of Physics and Astronomy, University of Leicester, Leicester LE1 7RH (United Kingdom); Morlok, A., E-mail: johns477@purdue.edu [Department of Physical Sciences, Open University, Walton Hall, Milton Keynes MK7 6AA (United Kingdom)

    2012-12-10

    Spectral modeling of the large infrared excess in the Spitzer IRS spectra of HD 172555 suggests that there is more than 10{sup 19} kg of submicron dust in the system. Using physical arguments and constraints from observations, we rule out the possibility of the infrared excess being created by a magma ocean planet or a circumplanetary disk or torus. We show that the infrared excess is consistent with a circumstellar debris disk or torus, located at {approx}6 AU, that was created by a planetary scale hypervelocity impact. We find that radiation pressure should remove submicron dust from the debris disk in less than one year. However, the system's mid-infrared photometric flux, dominated by submicron grains, has been stable within 4% over the last 27 years, from the Infrared Astronomical Satellite (1983) to WISE (2010). Our new spectral modeling work and calculations of the radiation pressure on fine dust in HD 172555 provide a self-consistent explanation for this apparent contradiction. We also explore the unconfirmed claim that {approx}10{sup 47} molecules of SiO vapor are needed to explain an emission feature at {approx}8 {mu}m in the Spitzer IRS spectrum of HD 172555. We find that unless there are {approx}10{sup 48} atoms or 0.05 M{sub Circled-Plus} of atomic Si and O vapor in the system, SiO vapor should be destroyed by photo-dissociation in less than 0.2 years. We argue that a second plausible explanation for the {approx}8 {mu}m feature can be emission from solid SiO, which naturally occurs in submicron silicate ''smokes'' created by quickly condensing vaporized silicate.

  15. A SELF-CONSISTENT MODEL OF THE CIRCUMSTELLAR DEBRIS CREATED BY A GIANT HYPERVELOCITY IMPACT IN THE HD 172555 SYSTEM

    International Nuclear Information System (INIS)

    Johnson, B. C.; Melosh, H. J.; Lisse, C. M.; Chen, C. H.; Wyatt, M. C.; Thebault, P.; Henning, W. G.; Gaidos, E.; Elkins-Tanton, L. T.; Bridges, J. C.; Morlok, A.

    2012-01-01

    Spectral modeling of the large infrared excess in the Spitzer IRS spectra of HD 172555 suggests that there is more than 10 19 kg of submicron dust in the system. Using physical arguments and constraints from observations, we rule out the possibility of the infrared excess being created by a magma ocean planet or a circumplanetary disk or torus. We show that the infrared excess is consistent with a circumstellar debris disk or torus, located at ∼6 AU, that was created by a planetary scale hypervelocity impact. We find that radiation pressure should remove submicron dust from the debris disk in less than one year. However, the system's mid-infrared photometric flux, dominated by submicron grains, has been stable within 4% over the last 27 years, from the Infrared Astronomical Satellite (1983) to WISE (2010). Our new spectral modeling work and calculations of the radiation pressure on fine dust in HD 172555 provide a self-consistent explanation for this apparent contradiction. We also explore the unconfirmed claim that ∼10 47 molecules of SiO vapor are needed to explain an emission feature at ∼8 μm in the Spitzer IRS spectrum of HD 172555. We find that unless there are ∼10 48 atoms or 0.05 M ⊕ of atomic Si and O vapor in the system, SiO vapor should be destroyed by photo-dissociation in less than 0.2 years. We argue that a second plausible explanation for the ∼8 μm feature can be emission from solid SiO, which naturally occurs in submicron silicate ''smokes'' created by quickly condensing vaporized silicate.

  16. An Improved Cognitive Model of the Iowa and Soochow Gambling Tasks With Regard to Model Fitting Performance and Tests of Parameter Consistency

    Directory of Open Access Journals (Sweden)

    Junyi eDai

    2015-03-01

    Full Text Available The Iowa Gambling Task (IGT and the Soochow Gambling Task (SGT are two experience-based risky decision-making tasks for examining decision-making deficits in clinical populations. Several cognitive models, including the expectancy-valence learning model (EVL and the prospect valence learning model (PVL, have been developed to disentangle the motivational, cognitive, and response processes underlying the explicit choices in these tasks. The purpose of the current study was to develop an improved model that can fit empirical data better than the EVL and PVL models and, in addition, produce more consistent parameter estimates across the IGT and SGT. Twenty-six opiate users (mean age 34.23; SD 8.79 and 27 control participants (mean age 35; SD 10.44 completed both tasks. Eighteen cognitive models varying in evaluation, updating, and choice rules were fit to individual data and their performances were compared to that of a statistical baseline model to find a best fitting model. The results showed that the model combining the prospect utility function treating gains and losses separately, the decay-reinforcement updating rule, and the trial-independent choice rule performed the best in both tasks. Furthermore, the winning model produced more consistent individual parameter estimates across the two tasks than any of the other models.

  17. On the Development and Use of Large Chemical Similarity Networks, Informatics Best Practices and Novel Chemical Descriptors Towards Materials Quantitative Structure Property Relationships

    Science.gov (United States)

    Krein, Michael

    ZINC data set, a qHTS PubChem bioassay, as well as the protein binding sites from the PDB. The characteristics of these networks are compared and contrasted with those of the bioassay Structure Activity Landscape Index (SALI) subnetwork, which maps discontinuities or cliffs in the structure activity landscape. Mapping this newly generated information over underlying chemistry space networks generated using different descriptors demonstrates local modeling capacity and can guide the choice of better local representations of chemistry space. Chapter 2 introduces and demonstrates this novel concept, which also enables future work in visualization and interpretation of chemical spaces. Initially, it was discovered that there were no community-available tools to leverage best-practice ideas to comprehensively build, compare, and interpret QSPRs. The Yet Another Modeling System (YAMS) tool performs a series of balanced, rational decisions in dataset preprocessing and parameter/feature selection over a choice of modeling methods. To date, YAMS is the only community-available informatics tool that performs such decisions consistently between methods while also providing multiple model performance comparisons and detailed descriptor importance information. The focus of the tool is thus to convey rich information about model quality and predictions that help to "close the loop" between modeling and experimental efforts, for example, in tailoring nanocomposite properties. Polymer nanocomposites (PNC) are complex material systems encompassing many potential structures, chemistries, and self assembled morphologies that could significantly impact commercial and military applications. There is a strong desire to characterize and understand the tradespace of nanocomposites, to identify the important factors relating nanostructure to materials properties and determine an effective way to control materials properties at the manufacturing scale. Due to the complexity of the systems

  18. Ensuring consistency and persistence to the Quality Information Model - The role of the GeoViQua Broker

    Science.gov (United States)

    Bigagli, Lorenzo; Papeschi, Fabrizio; Nativi, Stefano; Bastin, Lucy; Masó, Joan

    2013-04-01

    a few products are annotated with their PID; recent studies show that on a total of about 100000 Clearinghouse products, only 37 have the Product Identifier. Furthermore the association should be persistent within the GeoViQua scope. GeoViQua architecture is built on the brokering approach successfully experimented within the EuroGEOSS project and realized by the GEO DAB (Discovery and Access Broker). Part of the GEOSS Common Infrastructure (GCI), the GEO DAB allows for harmonization and distribution in a transparent way for both users and data providers. This way, GeoViQua can effectively complement and extend the GEO DAB obtaining a Quality-augmentation broker (GeoViQua Broker) which plays a central role in ensuring the consistency of the Producer and User quality models. This work is focused on the typical use case in which the GeoViQua Broker performs data discovery from different data providers, and then integrates in the Quality Information Model the producer quality report with the feedback given by users. In particular, this work highlights the problems faced by the GeoViQua Broker and the techniques adopted to ensure consistency and persistency also for quality reports whose target products are not annotated with a PID. The research leading to these results has received funding from the European Community's Seventh Framework Programme (FP7/2007-2013) under Grant Agreement n° 265178.

  19. Thermodynamics of a Compressible Maier-Saupe Model Based on the Self-Consistent Field Theory of Wormlike Polymer

    Directory of Open Access Journals (Sweden)

    Ying Jiang

    2017-02-01

    Full Text Available This paper presents a theoretical formalism for describing systems of semiflexible polymers, which can have density variations due to finite compressibility and exhibit an isotropic-nematic transition. The molecular architecture of the semiflexible polymers is described by a continuum wormlike-chain model. The non-bonded interactions are described through a functional of two collective variables, the local density and local segmental orientation tensor. In particular, the functional depends quadratically on local density-variations and includes a Maier–Saupe-type term to deal with the orientational ordering. The specified density-dependence stems from a free energy expansion, where the free energy of an isotropic and homogeneous homopolymer melt at some fixed density serves as a reference state. Using this framework, a self-consistent field theory is developed, which produces a Helmholtz free energy that can be used for the calculation of the thermodynamics of the system. The thermodynamic properties are analysed as functions of the compressibility of the model, for values of the compressibility realizable in mesoscopic simulations with soft interactions and in actual polymeric materials.

  20. Three-dimensional self-consistent radiation transport model for the fluid simulation of plasma display panel cell

    International Nuclear Information System (INIS)

    Kim, H.C.; Yang, S.S.; Lee, J.K.

    2003-01-01

    In plasma display panels (PDPs), the resonance radiation trapping is one of the important processes. In order to incorporate this effect in a PDP cell, a three-dimensional radiation transport model is self-consistently coupled with a fluid simulation. This model is compared with the conventional trapping factor method in gas mixtures of neon and xenon. It shows the differences in the time evolutions of spatial profile and the total number of resonant excited states, especially in the afterglow. The generation rates of UV light are also compared for the two methods. The visible photon flux reaching the output window from the phosphor layers as well as the total UV photon flux arriving at the phosphor layer from the plasma region are calculated for resonant and nonresonant excited species. From these calculations, the time-averaged spatial profiles of the UV flux on the phosphor layers and the visible photon flux through the output window are obtained. Finally, the diagram of the energy efficiency and the contribution of each UV light are shown

  1. Development of a Self-Consistent Model of Plutonium Sorption: Quantification of Sorption Enthalpy and Ligand-Promoted Dissolution

    Energy Technology Data Exchange (ETDEWEB)

    Powell, Brian [Clemson Univ., SC (United States); Kaplan, Daniel I [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Arai, Yuji [Univ. of Illinois, Urbana-Champaign, IL (United States); Becker, Udo [Univ. of Michigan, Ann Arbor, MI (United States); Ewing, Rod [Stanford Univ., CA (United States)

    2016-12-29

    This university lead SBR project is a collaboration lead by Dr. Brian Powell (Clemson University) with co-principal investigators Dan Kaplan (Savannah River National Laboratory), Yuji Arai (presently at the University of Illinois), Udo Becker (U of Michigan) and Rod Ewing (presently at Stanford University). Hypothesis: The underlying hypothesis of this work is that strong interactions of plutonium with mineral surfaces are due to formation of inner sphere complexes with a limited number of high-energy surface sites, which results in sorption hysteresis where Pu(IV) is the predominant sorbed oxidation state. The energetic favorability of the Pu(IV) surface complex is strongly influenced by positive sorption entropies, which are mechanistically driven by displacement of solvating water molecules from the actinide and mineral surface during sorption. Objectives: The overarching objective of this work is to examine Pu(IV) and Pu(V) sorption to pure metal (oxyhydr)oxide minerals and sediments using variable temperature batch sorption, X-ray absorption spectroscopy, electron microscopy, and quantum-mechanical and empirical-potential calculations. The data will be compiled into a self-consistent surface complexation model. The novelty of this effort lies largely in the manner the information from these measurements and calculations will be combined into a model that will be used to evaluate the thermodynamics of plutonium sorption reactions as well as predict sorption of plutonium to sediments from DOE sites using a component additivity approach.

  2. Self-consistent modelling of lattice strains during the in-situ tensile loading of twinning induced plasticity steel

    International Nuclear Information System (INIS)

    Saleh, Ahmed A.; Pereloma, Elena V.; Clausen, Bjørn; Brown, Donald W.; Tomé, Carlos N.; Gazder, Azdiar A.

    2014-01-01

    The evolution of lattice strains in a fully recrystallised Fe–24Mn–3Al–2Si–1Ni–0.06C TWinning Induced Plasticity (TWIP) steel subjected to uniaxial tensile loading up to a true strain of ∼35% was investigated via in-situ neutron diffraction. Typical of fcc elastic and plastic anisotropy, the {111} and {200} grain families record the lowest and highest lattice strains, respectively. Using modelling cases with and without latent hardening, the recently extended Elasto-Plastic Self-Consistent model successfully predicted the macroscopic stress–strain response, the evolution of lattice strains and the development of crystallographic texture. Compared to the isotropic hardening case, latent hardening did not have a significant effect on lattice strains and returned a relatively faster development of a stronger 〈111〉 and a weaker 〈100〉 double fibre parallel to the tensile axis. Close correspondence between the experimental lattice strains and those predicted using particular orientations embedded within a random aggregate was obtained. The result suggests that the exact orientations of the surrounding aggregate have a weak influence on the lattice strain evolution

  3. Maximal Predictability Approach for Identifying the Right Descriptors for Electrocatalytic Reactions.

    Science.gov (United States)

    Krishnamurthy, Dilip; Sumaria, Vaidish; Viswanathan, Venkatasubramanian

    2018-02-01

    Density functional theory (DFT) calculations are being routinely used to identify new material candidates that approach activity near fundamental limits imposed by thermodynamics or scaling relations. DFT calculations are associated with inherent uncertainty, which limits the ability to delineate materials (distinguishability) that possess high activity. Development of error-estimation capabilities in DFT has enabled uncertainty propagation through activity-prediction models. In this work, we demonstrate an approach to propagating uncertainty through thermodynamic activity models leading to a probability distribution of the computed activity and thereby its expectation value. A new metric, prediction efficiency, is defined, which provides a quantitative measure of the ability to distinguish activity of materials and can be used to identify the optimal descriptor(s) ΔG opt . We demonstrate the framework for four important electrochemical reactions: hydrogen evolution, chlorine evolution, oxygen reduction and oxygen evolution. Future studies could utilize expected activity and prediction efficiency to significantly improve the prediction accuracy of highly active material candidates.

  4. Motion control of planar parallel robot using the fuzzy descriptor system approach.

    Science.gov (United States)

    Vermeiren, Laurent; Dequidt, Antoine; Afroun, Mohamed; Guerra, Thierry-Marie

    2012-09-01

    This work presents the control of a two-degree of freedom parallel robot manipulator. A quasi-LPV approach, through the so-called TS fuzzy model and LMI constraints problems is used. Moreover, in this context a way to derive interesting control laws is to keep the descriptor form of the mechanical system. Therefore, new LMI problems have to be defined that helps to reduce the conservatism of the usual results. Some relaxations are also proposed to leave the pure quadratic stability/stabilization framework. A comparison study between the classical control strategies from robotics and the control design using TS fuzzy descriptor models is carried out to show the interest of the proposed approach. Copyright © 2012 ISA. Published by Elsevier Ltd. All rights reserved.

  5. Detecting reactive islands using Lagrangian descriptors and the relevance to transition path sampling.

    Science.gov (United States)

    Patra, Sarbani; Keshavamurthy, Srihari

    2018-02-14

    It has been known for sometime now that isomerization reactions, classically, are mediated by phase space structures called reactive islands (RI). RIs provide one possible route to correct for the nonstatistical effects in the reaction dynamics. In this work, we map out the reactive islands for the two dimensional Müller-Brown model potential and show that the reactive islands are intimately linked to the issue of rare event sampling. In particular, we establish the sensitivity of the so called committor probabilities, useful quantities in the transition path sampling technique, to the hierarchical RI structures. Mapping out the RI structure for high dimensional systems, however, is a challenging task. Here, we show that the technique of Lagrangian descriptors is able to effectively identify the RI hierarchy in the model system. Based on our results, we suggest that the Lagrangian descriptors can be useful for detecting RIs in high dimensional systems.

  6. Identification of Electronic and Structural Descriptors of Adenosine Analogues Related to Inhibition of Leishmanial Glyceraldehyde-3-Phosphate Dehydrogenase

    Directory of Open Access Journals (Sweden)

    Norka B. H. Lozano

    2013-04-01

    Full Text Available Quantitative structure–activity relationship (QSAR studies were performed in order to identify molecular features responsible for the antileishmanial activity of 61 adenosine analogues acting as inhibitors of the enzyme glyceraldehyde 3-phosphate dehydrogenase of Leishmania mexicana (LmGAPDH. Density functional theory (DFT was employed to calculate quantum-chemical descriptors, while several structural descriptors were generated with Dragon 5.4. Variable selection was undertaken with the ordered predictor selection (OPS algorithm, which provided a set with the most relevant descriptors to perform PLS, PCR and MLR regressions. Reliable and predictive models were obtained, as attested by their high correlation coefficients, as well as the agreement between predicted and experimental values for an external test set. Additional validation procedures were carried out, demonstrating that robust models were developed, providing helpful tools for the optimization of the antileishmanial activity of adenosine compounds.

  7. Efficient implementation of three-dimensional reference interaction site model self-consistent-field method: application to solvatochromic shift calculations.

    Science.gov (United States)

    Minezawa, Noriyuki; Kato, Shigeki

    2007-02-07

    The authors present an implementation of the three-dimensional reference interaction site model self-consistent-field (3D-RISM-SCF) method. First, they introduce a robust and efficient algorithm for solving the 3D-RISM equation. The algorithm is a hybrid of the Newton-Raphson and Picard methods. The Jacobian matrix is analytically expressed in a computationally useful form. Second, they discuss the solute-solvent electrostatic interaction. For the solute to solvent route, the electrostatic potential (ESP) map on a 3D grid is constructed directly from the electron density. The charge fitting procedure is not required to determine the ESP. For the solvent to solute route, the ESP acting on the solute molecule is derived from the solvent charge distribution obtained by solving the 3D-RISM equation. Matrix elements of the solute-solvent interaction are evaluated by the direct numerical integration. A remarkable reduction in the computational time is observed in both routes. Finally, the authors implement the first derivatives of the free energy with respect to the solute nuclear coordinates. They apply the present method to "solute" water and formaldehyde in aqueous solvent using the simple point charge model, and the results are compared with those from other methods: the six-dimensional molecular Ornstein-Zernike SCF, the one-dimensional site-site RISM-SCF, and the polarizable continuum model. The authors also calculate the solvatochromic shifts of acetone, benzonitrile, and nitrobenzene using the present method and compare them with the experimental and other theoretical results.

  8. Toward a consistent model for strain accrual and release for the New Madrid Seismic Zone, central United States

    Science.gov (United States)

    Hough, S.E.; Page, M.

    2011-01-01

    At the heart of the conundrum of seismogenesis in the New Madrid Seismic Zone is the apparently substantial discrepancy between low strain rate and high recent seismic moment release. In this study we revisit the magnitudes of the four principal 1811–1812 earthquakes using intensity values determined from individual assessments from four experts. Using these values and the grid search method of Bakun and Wentworth (1997), we estimate magnitudes around 7.0 for all four events, values that are significantly lower than previously published magnitude estimates based on macroseismic intensities. We further show that the strain rate predicted from postglacial rebound is sufficient to produce a sequence with the moment release of one Mmax6.8 every 500 years, a rate that is much lower than previous estimates of late Holocene moment release. However, Mw6.8 is at the low end of the uncertainty range inferred from analysis of intensities for the largest 1811–1812 event. We show that Mw6.8 is also a reasonable value for the largest main shock given a plausible rupture scenario. One can also construct a range of consistent models that permit a somewhat higher Mmax, with a longer average recurrence rate. It is thus possible to reconcile predicted strain and seismic moment release rates with alternative models: one in which 1811–1812 sequences occur every 500 years, with the largest events being Mmax∼6.8, or one in which sequences occur, on average, less frequently, with Mmax of ∼7.0. Both models predict that the late Holocene rate of activity will continue for the next few to 10 thousand years.

  9. Quasiparticles and thermodynamical consistency

    International Nuclear Information System (INIS)

    Shanenko, A.A.; Biro, T.S.; Toneev, V.D.

    2003-01-01

    A brief and simple introduction into the problem of the thermodynamical consistency is given. The thermodynamical consistency relations, which should be taken into account under constructing a quasiparticle model, are found in a general manner from the finite-temperature extension of the Hellmann-Feynman theorem. Restrictions following from these relations are illustrated by simple physical examples. (author)

  10. Physical inversion of the full IASI spectra: Assessment of atmospheric parameters retrievals, consistency of spectroscopy and forward modelling

    International Nuclear Information System (INIS)

    Liuzzi, G.; Masiello, G.; Serio, C.; Venafra, S.; Camy-Peyret, C.

    2016-01-01

    Spectra observed by the Infrared Atmospheric Sounder Interferometer (IASI) have been used to assess both retrievals and the spectral quality and consistency of current forward models and spectroscopic databases for atmospheric gas line and continuum absorption. The analysis has been performed with thousands of observed spectra over sea surface in the Pacific Ocean close to the Mauna Loa (Hawaii) validation station. A simultaneous retrieval for surface temperature, atmospheric temperature, H_2O, HDO, O_3 profiles and gas average column abundance of CO_2, CO, CH_4, SO_2, N_2O, HNO_3, NH_3, OCS and CF_4 has been performed and compared to in situ observations. The retrieval system considers the full IASI spectrum (all 8461 spectral channels on the range 645–2760 cm"−"1). We have found that the average column amount of atmospheric greenhouse gases can be retrieved with a precision better than 1% in most cases. The analysis of spectral residuals shows that, after inversion, they are generally reduced to within the IASI radiometric noise. However, larger residuals still appear for many of the most abundant gases, namely H_2O, CH_4 and CO_2. The H_2O ν_2 spectral region is in general warmer (higher radiance) than observations. The CO_2ν_2 and N_2O/CO_2ν_3 spectral regions now show a consistent behavior for channels, which are probing the troposphere. Updates in CH_4 spectroscopy do not seem to improve the residuals. The effect of isotopic fractionation of HDO is evident in the 2500–2760 cm"−"1 region and in the atmospheric window around 1200 cm"−"1. - Highlights: • This is the first work that uses the full IASI spectrum. This aspect is new and unique. • Simultaneous retrieval of the average amount of CO_2, N_2O, CO, CH_4, SO_2, HNO_3, NH_3, OCS and CF_4, T, H_2O, HDO, O_3 profiles, and T_s. • Assessment of spectroscopy consistency over the full IASI spectrum (645 to 2760 cm"−"1). • Two-year record of IASI retrievals are available on request, compared

  11. Uranyl adsorption and surface speciation at the imogolite-water interface: Self-consistent spectroscopic and surface complexation models

    Science.gov (United States)

    Arai, Y.; McBeath, M.; Bargar, J.R.; Joye, J.; Davis, J.A.

    2006-01-01

    Macro- and molecular-scale knowledge of uranyl (U(VI)) partitioning reactions with soil/sediment mineral components is important in predicting U(VI) transport processes in the vadose zone and aquifers. In this study, U(VI) reactivity and surface speciation on a poorly crystalline aluminosilicate mineral, synthetic imogolite, were investigated using batch adsorption experiments, X-ray absorption spectroscopy (XAS), and surface complexation modeling. U(VI) uptake on imogolite surfaces was greatest at pH ???7-8 (I = 0.1 M NaNO3 solution, suspension density = 0.4 g/L [U(VI)]i = 0.01-30 ??M, equilibration with air). Uranyl uptake decreased with increasing sodium nitrate concentration in the range from 0.02 to 0.5 M. XAS analyses show that two U(VI) inner-sphere (bidentate mononuclear coordination on outer-wall aluminol groups) and one outer-sphere surface species are present on the imogolite surface, and the distribution of the surface species is pH dependent. At pH 8.8, bis-carbonato inner-sphere and tris-carbonato outer-sphere surface species are present. At pH 7, bis- and non-carbonato inner-sphere surface species co-exist, and the fraction of bis-carbonato species increases slightly with increasing I (0.1-0.5 M). At pH 5.3, U(VI) non-carbonato bidentate mononuclear surface species predominate (69%). A triple layer surface complexation model was developed with surface species that are consistent with the XAS analyses and macroscopic adsorption data. The proton stoichiometry of surface reactions was determined from both the pH dependence of U(VI) adsorption data in pH regions of surface species predominance and from bond-valence calculations. The bis-carbonato species required a distribution of surface charge between the surface and ?? charge planes in order to be consistent with both the spectroscopic and macroscopic adsorption data. This research indicates that U(VI)-carbonato ternary species on poorly crystalline aluminosilicate mineral surfaces may be important in

  12. Pairwise registration of TLS point clouds using covariance descriptors and a non-cooperative game

    Science.gov (United States)

    Zai, Dawei; Li, Jonathan; Guo, Yulan; Cheng, Ming; Huang, Pengdi; Cao, Xiaofei; Wang, Cheng

    2017-12-01

    It is challenging to automatically register TLS point clouds with noise, outliers and varying overlap. In this paper, we propose a new method for pairwise registration of TLS point clouds. We first generate covariance matrix descriptors with an adaptive neighborhood size from point clouds to find candidate correspondences, we then construct a non-cooperative game to isolate mutual compatible correspondences, which are considered as true positives. The method was tested on three models acquired by two different TLS systems. Experimental results demonstrate that our proposed adaptive covariance (ACOV) descriptor is invariant to rigid transformation and robust to noise and varying resolutions. The average registration errors achieved on three models are 0.46 cm, 0.32 cm and 1.73 cm, respectively. The computational times cost on these models are about 288 s, 184 s and 903 s, respectively. Besides, our registration framework using ACOV descriptors and a game theoretic method is superior to the state-of-the-art methods in terms of both registration error and computational time. The experiment on a large outdoor scene further demonstrates the feasibility and effectiveness of our proposed pairwise registration framework.

  13. Performance of Global-Appearance Descriptors in Map Building and Localization Using Omnidirectional Vision

    Directory of Open Access Journals (Sweden)

    Luis Payá

    2014-02-01

    Full Text Available Map building and localization are two crucial abilities that autonomous robots must develop. Vision sensors have become a widespread option to solve these problems. When using this kind of sensors, the robot must extract the necessary information from the scenes to build a representation of the environment where it has to move and to estimate its position and orientation with robustness. The techniques based on the global appearance of the scenes constitute one of the possible approaches to extract this information. They consist in representing each scene using only one descriptor which gathers global information from the scene. These techniques present some advantages comparing to other classical descriptors, based on the extraction of local features. However, it is important a good configuration of the parameters to reach a compromise between computational cost and accuracy. In this paper we make an exhaustive comparison among some global appearance descriptors to solve the mapping and localization problem. With this aim, we make use of several image sets captured in indoor environments under realistic working conditions. The datasets have been collected using an omnidirectional vision sensor mounted on the robot.

  14. RANZCR Body Systems Framework of diagnostic imaging examination descriptors.

    Science.gov (United States)

    Pitman, Alexander G; Penlington, Lisa; Doromal, Darren; Slater, Gregory; Vukolova, Natalia

    2014-08-01

    A unified and logical system of descriptors for diagnostic imaging examinations and procedures is a desirable resource for radiology in Australia and New Zealand and is needed to support core activities of RANZCR. Existing descriptor systems available in Australia and New Zealand (including the Medicare DIST and the ACC Schedule) have significant limitations and are inappropriate for broader clinical application. An anatomically based grid was constructed, with anatomical structures arranged in rows and diagnostic imaging modalities arranged in columns (including nuclear medicine and positron emission tomography). The grid was segregated into five body systems. The cells at the intersection of an anatomical structure row and an imaging modality column were populated with short, formulaic descriptors of the applicable diagnostic imaging examinations. Clinically illogical or physically impossible combinations were 'greyed out'. Where the same examination applied to different anatomical structures, the descriptor was kept identical for the purposes of streamlining. The resulting Body Systems Framework of diagnostic imaging examination descriptors lists all the reasonably common diagnostic imaging examinations currently performed in Australia and New Zealand using a unified grid structure allowing navigation by both referrers and radiologists. The Framework has been placed on the RANZCR website and is available for access free of charge by registered users. The Body Systems Framework of diagnostic imaging examination descriptors is a system of descriptors based on relationships between anatomical structures and imaging modalities. The Framework is now available as a resource and reference point for the radiology profession and to support core College activities. © 2014 The Royal Australian and New Zealand College of Radiologists.

  15. Self-consistent modeling of induced magnetic field in Titan's atmosphere accounting for the generation of Schumann resonance

    Science.gov (United States)

    Béghin, Christian

    2015-02-01

    This model is worked out in the frame of physical mechanisms proposed in previous studies accounting for the generation and the observation of an atypical Schumann Resonance (SR) during the descent of the Huygens Probe in the Titan's atmosphere on 14 January 2005. While Titan is staying inside the subsonic co-rotating magnetosphere of Saturn, a secondary magnetic field carrying an Extremely Low Frequency (ELF) modulation is shown to be generated through ion-acoustic instabilities of the Pedersen current sheets induced at the interface region between the impacting magnetospheric plasma and Titan's ionosphere. The stronger induced magnetic field components are focused within field-aligned arcs-like structures hanging down the current sheets, with minimum amplitude of about 0.3 nT throughout the ramside hemisphere from the ionopause down to the Moon surface, including the icy crust and its interface with a conductive water ocean. The deep penetration of the modulated magnetic field in the atmosphere is thought to be allowed thanks to the force balance between the average temporal variations of thermal and magnetic pressures within the field-aligned arcs. However, there is a first cause of diffusion of the ELF magnetic components, probably due to feeding one, or eventually several SR eigenmodes. A second leakage source is ascribed to a system of eddy-Foucault currents assumed to be induced through the buried water ocean. The amplitude spectrum distribution of the induced ELF magnetic field components inside the SR cavity is found fully consistent with the measurements of the Huygens wave-field strength. Waiting for expected future in-situ exploration of Titan's lower atmosphere and the surface, the Huygens data are the only experimental means available to date for constraining the proposed model.

  16. Intramolecular structures in a single copolymer chain consisting of flexible and semiflexible blocks: Monte Carlo simulation of a lattice model

    International Nuclear Information System (INIS)

    Martemyanova, Julia A; Ivanov, Victor A; Paul, Wolfgang

    2014-01-01

    We study conformational properties of a single multiblock copolymer chain consisting of flexible and semiflexible blocks. Monomer units of different blocks are equivalent in the sense of the volume interaction potential, but the intramolecular bending potential between successive bonds along the chain is different. We consider a single flexible-semiflexible regular multiblock copolymer chain with equal content of flexible and semiflexible units and vary the length of the blocks and the stiffness parameter. We perform flat histogram type Monte Carlo simulations based on the Wang-Landau approach and employ the bond fluctuation lattice model. We present here our data on different non-trivial globular morphologies which we have obtained in our model for different values of the block length and the stiffness parameter. We demonstrate that the collapse can occur in one or in two stages depending on the values of both these parameters and discuss the role of the inhomogeneity of intraglobular distributions of monomer units of both flexible and semiflexible blocks. For short block length and/or large stiffness the collapse occurs in two stages, because it goes through intermediate (meta-)stable structures, like a dumbbell shaped conformation. In such conformations the semiflexible blocks form a cylinder-like core, and the flexible blocks form two domains at both ends of such a cylinder. For long block length and/or small stiffness the collapse occurs in one stage, and in typical conformations the flexible blocks form a spherical core of a globule while the semiflexible blocks are located on the surface and wrap around this core.

  17. Improved Prediction of Blood-Brain Barrier Permeability Through Machine Learning with Combined Use of Molecular Property-Based Descriptors and Fingerprints.

    Science.gov (United States)

    Yuan, Yaxia; Zheng, Fang; Zhan, Chang-Guo

    2018-03-21

    Blood-brain barrier (BBB) permeability of a compound determines whether the compound can effectively enter the brain. It is an essential property which must be accounted for in drug discovery with a target in the brain. Several computational methods have been used to predict the BBB permeability. In particular, support vector machine (SVM), which is a kernel-based machine learning method, has been used popularly in this field. For SVM training and prediction, the compounds are characterized by molecular descriptors. Some SVM models were based on the use of molecular property-based descriptors (including 1D, 2D, and 3D descriptors) or fragment-based descriptors (known as the fingerprints of a molecule). The selection of descriptors is critical for the performance of a SVM model. In this study, we aimed to develop a generally applicable new SVM model by combining all of the features of the molecular property-based descriptors and fingerprints to improve the accuracy for the BBB permeability prediction. The results indicate that our SVM model has improved accuracy compared to the currently available models of the BBB permeability prediction.

  18. Predicting CT Image From MRI Data Through Feature Matching With Learned Nonlinear Local Descriptors.

    Science.gov (United States)

    Yang, Wei; Zhong, Liming; Chen, Yang; Lin, Liyan; Lu, Zhentai; Liu, Shupeng; Wu, Yao; Feng, Qianjin; Chen, Wufan

    2018-04-01

    Attenuation correction for positron-emission tomography (PET)/magnetic resonance (MR) hybrid imaging systems and dose planning for MR-based radiation therapy remain challenging due to insufficient high-energy photon attenuation information. We present a novel approach that uses the learned nonlinear local descriptors and feature matching to predict pseudo computed tomography (pCT) images from T1-weighted and T2-weighted magnetic resonance imaging (MRI) data. The nonlinear local descriptors are obtained by projecting the linear descriptors into the nonlinear high-dimensional space using an explicit feature map and low-rank approximation with supervised manifold regularization. The nearest neighbors of each local descriptor in the input MR images are searched in a constrained spatial range of the MR images among the training dataset. Then the pCT patches are estimated through k-nearest neighbor regression. The proposed method for pCT prediction is quantitatively analyzed on a dataset consisting of paired brain MRI and CT images from 13 subjects. Our method generates pCT images with a mean absolute error (MAE) of 75.25 ± 18.05 Hounsfield units, a peak signal-to-noise ratio of 30.87 ± 1.15 dB, a relative MAE of 1.56 ± 0.5% in PET attenuation correction, and a dose relative structure volume difference of 0.055 ± 0.107% in , as compared with true CT. The experimental results also show that our method outperforms four state-of-the-art methods.

  19. NMR spectrometers as "magnetic tongues": prediction of sensory descriptors in canned tomatoes

    DEFF Research Database (Denmark)

    Malmendal, Anders; Amoresano, Claudia; Trotta, Roberta

    2011-01-01

    The perception of odor and flavor of food is a complicated physiological and psychological process that cannot be explained by simple models. Quantitative descriptive analysis is a technique used to describe sensory features. Nevertheless, the availability of a number of instrumental techniques has...... opened up the possibility to calibrate the sensory perception. In this frame, we have tested the potentiality of nuclear magnetic resonance spectroscopy as a predictive tool to measure sensory descriptors. In particular, we have used an NMR metabolomic approach that allowed us to differentiate...... the analyzed samples based on their chemical composition. We were able to correlate the NMR metabolomic fingerprints recorded for canned tomato samples to the sensory descriptors bitterness, sweetness, sourness, saltiness, tomato and metal taste, redness, and density, suggesting that NMR might be a very useful...

  20. Phenotypic characterization of glioblastoma identified through shape descriptors

    Science.gov (United States)

    Chaddad, Ahmad; Desrosiers, Christian; Toews, Matthew

    2016-03-01

    This paper proposes quantitatively describing the shape of glioblastoma (GBM) tissue phenotypes as a set of shape features derived from segmentations, for the purposes of discriminating between GBM phenotypes and monitoring tumor progression. GBM patients were identified from the Cancer Genome Atlas, and quantitative MR imaging data were obtained from the Cancer Imaging Archive. Three GBM tissue phenotypes are considered including necrosis, active tumor and edema/invasion. Volumetric tissue segmentations are obtained from registered T1˗weighted (T1˗WI) postcontrast and fluid-attenuated inversion recovery (FLAIR) MRI modalities. Shape features are computed from respective tissue phenotype segmentations, and a Kruskal-Wallis test was employed to select features capable of classification with a significance level of p < 0.05. Several classifier models are employed to distinguish phenotypes, where a leave-one-out cross-validation was performed. Eight features were found statistically significant for classifying GBM phenotypes with p <0.05, orientation is uninformative. Quantitative evaluations show the SVM results in the highest classification accuracy of 87.50%, sensitivity of 94.59% and specificity of 92.77%. In summary, the shape descriptors proposed in this work show high performance in predicting GBM tissue phenotypes. They are thus closely linked to morphological characteristics of GBM phenotypes and could potentially be used in a computer assisted labeling system.