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Sample records for enthalpy-entropy graph approach

  1. Enthalpy-entropy compensation in protein unfolding

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    Enthalpy-entropy compensation was found to be a universal law in protein unfolding based on over 3 000 experimental data. Water molecular reorganization accompanying the protein unfolding was suggested as the origin of the enthalpy-entropy compensation in protein unfolding. It is indicated that the enthalpy-entropy compensation constitutes the physical foundation that satisfies the biological need of the small free energy changes in protein unfolding, without the sacrifice of the bio-diversity of proteins. The enthalpy-entropy compensation theory proposed herein also provides valuable insights into the Privalov's puzzle of enthalpy and entropy convergence in protein unfolding.

  2. Enthalpy-entropy compensation: the role of solvation.

    Science.gov (United States)

    Dragan, Anatoliy I; Read, Christopher M; Crane-Robinson, Colyn

    2017-05-01

    Structural modifications to interacting systems frequently lead to changes in both the enthalpy (heat) and entropy of the process that compensate each other, so that the Gibbs free energy is little changed: a major barrier to the development of lead compounds in drug discovery. The conventional explanation for such enthalpy-entropy compensation (EEC) is that tighter contacts lead to a more negative enthalpy but increased molecular constraints, i.e., a compensating conformational entropy reduction. Changes in solvation can also contribute to EEC but this contribution is infrequently discussed. We review long-established and recent cases of EEC and conclude that the large fluctuations in enthalpy and entropy observed are too great to be a result of only conformational changes and must result, to a considerable degree, from variations in the amounts of water immobilized or released on forming complexes. Two systems exhibiting EEC show a correlation between calorimetric entropies and local mobilities, interpreted to mean conformational control of the binding entropy/free energy. However, a substantial contribution from solvation gives the same effect, as a consequence of a structural link between the amount of bound water and the protein flexibility. Only by assuming substantial changes in solvation-an intrinsically compensatory process-can a more complete understanding of EEC be obtained. Faced with such large, and compensating, changes in the enthalpies and entropies of binding, the best approach to engineering elevated affinities must be through the addition of ionic links, as they generate increased entropy without affecting the enthalpy.

  3. Enthalpy-entropy compensation and the isokinetic temperature in ...

    Indian Academy of Sciences (India)

    Enthalpy-entropy compensation supposes that differences in activation enthalpy delta-H-++ for different reactions (or, typically inbiochemistry, the same reaction catalysed by enzymes obtained from different species) may be compensated for bydifferences in activation entropy delta-S-++. At the isokinetic temperature the ...

  4. Trajectories entropy in dynamical graphs with memory

    Directory of Open Access Journals (Sweden)

    Francesco eCaravelli

    2016-04-01

    Full Text Available In this paper we investigate the application of non-local graph entropy to evolving and dynamical graphs. The measure is based upon the notion of Markov diffusion on a graph, and relies on the entropy applied to trajectories originating at a specific node. In particular, we study the model of reinforcement-decay graph dynamics, which leads to scale free graphs. We find that the node entropy characterizes the structure of the network in the two parameter phase-space describing the dynamical evolution of the weighted graph. We then apply an adapted version of the entropy measure to purely memristive circuits. We provide evidence that meanwhile in the case of DC voltage the entropy based on the forward probability is enough to characterize the graph properties, in the case of AC voltage generators one needs to consider both forward and backward based transition probabilities. We provide also evidence that the entropy highlights the self-organizing properties of memristive circuits, which re-organizes itself to satisfy the symmetries of the underlying graph.

  5. Low-algorithmic-complexity entropy-deceiving graphs

    KAUST Repository

    Zenil, Hector

    2017-07-08

    In estimating the complexity of objects, in particular, of graphs, it is common practice to rely on graphand information-theoretic measures. Here, using integer sequences with properties such as Borel normality, we explain how these measures are not independent of the way in which an object, such as a graph, can be described or observed. From observations that can reconstruct the same graph and are therefore essentially translations of the same description, we see that when applying a computable measure such as the Shannon entropy, not only is it necessary to preselect a feature of interest where there is one, and to make an arbitrary selection where there is not, but also more general properties, such as the causal likelihood of a graph as a measure (opposed to randomness), can be largely misrepresented by computable measures such as the entropy and entropy rate. We introduce recursive and nonrecursive (uncomputable) graphs and graph constructions based on these integer sequences, whose different lossless descriptions have disparate entropy values, thereby enabling the study and exploration of a measure\\'s range of applications and demonstrating the weaknesses of computable measures of complexity.

  6. Low-algorithmic-complexity entropy-deceiving graphs

    KAUST Repository

    Zenil, Hector; Kiani, Narsis A.; Tegner, Jesper

    2017-01-01

    In estimating the complexity of objects, in particular, of graphs, it is common practice to rely on graphand information-theoretic measures. Here, using integer sequences with properties such as Borel normality, we explain how these measures are not independent of the way in which an object, such as a graph, can be described or observed. From observations that can reconstruct the same graph and are therefore essentially translations of the same description, we see that when applying a computable measure such as the Shannon entropy, not only is it necessary to preselect a feature of interest where there is one, and to make an arbitrary selection where there is not, but also more general properties, such as the causal likelihood of a graph as a measure (opposed to randomness), can be largely misrepresented by computable measures such as the entropy and entropy rate. We introduce recursive and nonrecursive (uncomputable) graphs and graph constructions based on these integer sequences, whose different lossless descriptions have disparate entropy values, thereby enabling the study and exploration of a measure's range of applications and demonstrating the weaknesses of computable measures of complexity.

  7. Using Graph and Vertex Entropy to Compare Empirical Graphs with Theoretical Graph Models

    Directory of Open Access Journals (Sweden)

    Tomasz Kajdanowicz

    2016-09-01

    Full Text Available Over the years, several theoretical graph generation models have been proposed. Among the most prominent are: the Erdős–Renyi random graph model, Watts–Strogatz small world model, Albert–Barabási preferential attachment model, Price citation model, and many more. Often, researchers working with real-world data are interested in understanding the generative phenomena underlying their empirical graphs. They want to know which of the theoretical graph generation models would most probably generate a particular empirical graph. In other words, they expect some similarity assessment between the empirical graph and graphs artificially created from theoretical graph generation models. Usually, in order to assess the similarity of two graphs, centrality measure distributions are compared. For a theoretical graph model this means comparing the empirical graph to a single realization of a theoretical graph model, where the realization is generated from the given model using an arbitrary set of parameters. The similarity between centrality measure distributions can be measured using standard statistical tests, e.g., the Kolmogorov–Smirnov test of distances between cumulative distributions. However, this approach is both error-prone and leads to incorrect conclusions, as we show in our experiments. Therefore, we propose a new method for graph comparison and type classification by comparing the entropies of centrality measure distributions (degree centrality, betweenness centrality, closeness centrality. We demonstrate that our approach can help assign the empirical graph to the most similar theoretical model using a simple unsupervised learning method.

  8. Estimating the melting point, entropy of fusion, and enthalpy of ...

    Science.gov (United States)

    The entropies of fusion, enthalies of fusion, and melting points of organic compounds can be estimated through three models developed using the SPARC (SPARC Performs Automated Reasoning in Chemistry) platform. The entropy of fusion is modeled through a combination of interaction terms and physical descriptors. The enthalpy of fusion is modeled as a function of the entropy of fusion, boiling point, and fexibility of the molecule. The melting point model is the enthlapy of fusion divided by the entropy of fusion. These models were developed in part to improve SPARC's vapor pressure and solubility models. These models have been tested on 904 unique compounds. The entropy model has a RMS of 12.5 J mol-1K-1. The enthalpy model has a RMS of 4.87 kJ mol-1. The melting point model has a RMS of 54.4°C. Published in the journal, SAR and QSAR in Environmental Research

  9. Free Energy, Enthalpy and Entropy from Implicit Solvent End-Point Simulations.

    Science.gov (United States)

    Fogolari, Federico; Corazza, Alessandra; Esposito, Gennaro

    2018-01-01

    Free energy is the key quantity to describe the thermodynamics of biological systems. In this perspective we consider the calculation of free energy, enthalpy and entropy from end-point molecular dynamics simulations. Since the enthalpy may be calculated as the ensemble average over equilibrated simulation snapshots the difficulties related to free energy calculation are ultimately related to the calculation of the entropy of the system and in particular of the solvent entropy. In the last two decades implicit solvent models have been used to circumvent the problem and to take into account solvent entropy implicitly in the solvation terms. More recently outstanding advancement in both implicit solvent models and in entropy calculations are making the goal of free energy estimation from end-point simulations more feasible than ever before. We review briefly the basic theory and discuss the advancements in light of practical applications.

  10. Free Energy, Enthalpy and Entropy from Implicit Solvent End-Point Simulations

    Directory of Open Access Journals (Sweden)

    Federico Fogolari

    2018-02-01

    Full Text Available Free energy is the key quantity to describe the thermodynamics of biological systems. In this perspective we consider the calculation of free energy, enthalpy and entropy from end-point molecular dynamics simulations. Since the enthalpy may be calculated as the ensemble average over equilibrated simulation snapshots the difficulties related to free energy calculation are ultimately related to the calculation of the entropy of the system and in particular of the solvent entropy. In the last two decades implicit solvent models have been used to circumvent the problem and to take into account solvent entropy implicitly in the solvation terms. More recently outstanding advancement in both implicit solvent models and in entropy calculations are making the goal of free energy estimation from end-point simulations more feasible than ever before. We review briefly the basic theory and discuss the advancements in light of practical applications.

  11. Interface Enthalpy-Entropy Competition in Nanoscale Metal Hydrides

    Directory of Open Access Journals (Sweden)

    Nicola Patelli

    2018-01-01

    Full Text Available We analyzed the effect of the interfacial free energy on the thermodynamics of hydrogen sorption in nano-scaled materials. When the enthalpy and entropy terms are the same for all interfaces, as in an isotropic bi-phasic system, one obtains a compensation temperature, which does not depend on the system size nor on the relative phase abundance. The situation is different and more complex in a system with three or more phases, where the interfaces have different enthalpy and entropy. We also consider the possible effect of elastic strains on the stability of the hydride phase and on hysteresis. We compare a simple model with experimental data obtained on two different systems: (1 bi-phasic nanocomposites where ultrafine TiH2 crystallite are dispersed within a Mg nanoparticle and (2 Mg nanodots encapsulated by different phases.

  12. Enthalpy - entropy compensation effect in grain boundary phenomena

    Czech Academy of Sciences Publication Activity Database

    Lejček, Pavel

    2005-01-01

    Roč. 96, č. 10 (2005), s. 1129-1133 ISSN 0044-3093 R&D Projects: GA MPO(CZ) FF-P2/053 Institutional research plan: CEZ:AV0Z10100520 Keywords : compensation effect * enthalpy * entropy * thermodynamics * grain boundary Subject RIV: BJ - Thermodynamics Impact factor: 0.842, year: 2005

  13. On the Possibility of Calculating Entropy, Free Energy, and Enthalpy of Vitreous Substances

    Directory of Open Access Journals (Sweden)

    Sergei V. Nemilov

    2018-03-01

    Full Text Available A critical analysis for the arguments in support of, and against, the traditional approach to thermodynamics of vitreous state is provided. In this approach one presumes that there is a continuous variation of the entropy in the glass-liquid transition temperature range, or a “continuous entropy approach” towards 0 K which produces a positive value of the entropy at T → 0 K. I find that arguments given against this traditional approach use a different understanding of the thermodynamics of glass transition on cooling a liquid, because it suggests a discontinuity or “entropy loss approach” in the variation of entropy in the glass-liquid transition range. That is based on: (1 an unjustifiable use of the classical Boltzmann statistics for interpreting the value of entropy at absolute zero; (2 the rejection of thermodynamic analysis of systems with broken ergodicity, even though the possibility of analogous analysis was proposed already by Gibbs; (3 the possibility of a finite change in entropy of a system without absorption or release of heat; and, (4 describing the thermodynamic properties of glasses in the framework of functions, instead of functionals. The last one is necessary because for glasses the entropy and enthalpy are not functions of the state, but functionals, as defined by Gibbs’ in his classification.

  14. Cellular Automata on Graphs: Topological Properties of ER Graphs Evolved towards Low-Entropy Dynamics

    Directory of Open Access Journals (Sweden)

    Marc-Thorsten Hütt

    2012-06-01

    Full Text Available Cellular automata (CA are a remarkably  efficient tool for exploring general properties of complex systems and spatiotemporal patterns arising from local rules. Totalistic cellular automata,  where the update  rules depend  only on the density of neighboring states, are at the same time a versatile  tool for exploring  dynamical  processes on graphs. Here we briefly review our previous results on cellular automata on graphs, emphasizing some systematic relationships between network architecture and dynamics identified in this way. We then extend the investigation  towards graphs obtained in a simulated-evolution procedure, starting from Erdő s–Rényi (ER graphs and selecting for low entropies of the CA dynamics. Our key result is a strong association of low Shannon entropies with a broadening of the graph’s degree distribution.

  15. Oxidation potentials, Gibbs energies, enthalpies and entropies of actinide ions in aqueous solutions

    International Nuclear Information System (INIS)

    1977-01-01

    The values of the Gibbs energy, enthalpy, and entropy of different actinide ions, thermodynamic characteristics of the processes of hydration of these ions, and the presently known ionization potentials of actinides are given. The enthalpy and entropy components of the oxidation potentials of actinide elements are considered. The curves of the dependence of the Gibbs energy of ion formation on the atomic number of the element and the Frost diagrams are analyzed. The diagram proposed by Frost represents the graphical dependence of the Gibbs energy of hydrated ions on the degree of oxidation of the element. Using the Frost diagram it is easy to establish whether a given ion is stable to disproportioning

  16. Maximum-entropy networks pattern detection, network reconstruction and graph combinatorics

    CERN Document Server

    Squartini, Tiziano

    2017-01-01

    This book is an introduction to maximum-entropy models of random graphs with given topological properties and their applications. Its original contribution is the reformulation of many seemingly different problems in the study of both real networks and graph theory within the unified framework of maximum entropy. Particular emphasis is put on the detection of structural patterns in real networks, on the reconstruction of the properties of networks from partial information, and on the enumeration and sampling of graphs with given properties.  After a first introductory chapter explaining the motivation, focus, aim and message of the book, chapter 2 introduces the formal construction of maximum-entropy ensembles of graphs with local topological constraints. Chapter 3 focuses on the problem of pattern detection in real networks and provides a powerful way to disentangle nontrivial higher-order structural features from those that can be traced back to simpler local constraints. Chapter 4 focuses on the problem o...

  17. Enthalpy-Entropy Compensation in the Binding of Modulators at Ionotropic Glutamate Receptor GluA2

    DEFF Research Database (Denmark)

    Krintel, Christian; Francotte, Pierre; Pickering, Darryl S

    2016-01-01

    of 5 was examined with x-ray crystallography, showing that the only change compared to that of earlier compounds was the orientation of Ser-497 pointing toward the hydroxyl group of 5. The favorable enthalpy can be explained by the formation of a hydrogen bond from the side-chain hydroxyl group of Ser...... of modulators BPAM97 (2) and BPAM344 (3) into a hydroxyl group (BPAM557 (4) and BPAM521 (5), respectively), leads to a more favorable binding enthalpy (ΔH, kcal/mol) from −4.9 (2) and −7.5 (3) to −6.2 (4) and −14.5 (5), but also a less favorable binding entropy (−TΔS, kcal/mol) from −2.3 (2) and −1.3 (3) to −0......-497 to the hydroxyl group of 5, whereas the unfavorable entropy might be due to desolvation effects combined with a conformational restriction of Ser-497 and 5. In summary, this study shows a remarkable example of enthalpy-entropy compensation in drug development accompanied with a likely explanation...

  18. The Correlation of Standard Entropy with Enthalpy Supplied from 0 to 298.15 K

    Science.gov (United States)

    Lambert, Frank L.; Leff, Harvey S.

    2009-01-01

    As a substance is heated at constant pressure from near 0 K to 298 K, each incremental enthalpy increase, dH, alters entropy by dH/T, bringing it from approximately zero to its standard molar entropy S degrees. Using heat capacity data for 32 solids and CODATA results for another 45, we found a roughly linear relationship between S degrees and…

  19. On the Enthalpy and Entropy of Point Defect Formation in Crystals

    Science.gov (United States)

    Kobelev, N. P.; Khonik, V. A.

    2018-03-01

    A standard way to determine the formation enthalpy H and entropy S of point defect formation in crystals consists in the application of the Arrhenius equation for the defect concentration. In this work, we show that a formal use of this method actually gives the effective (apparent) values of these quantities, which appear to be significantly overestimated. The underlying physical reason lies in temperature-dependent formation enthalpy of the defects, which is controlled by temperature dependence of the elastic moduli. We present an evaluation of the "true" H- and S-values for aluminum, which are derived on the basis of experimental data by taking into account temperature dependence of the formation enthalpy related to temperature dependence of the elastic moduli. The knowledge of the "true" activation parameters is needed for a correct calculation of the defect concentration constituting thus an issue of major importance for different fundamental and application issues of condensed matter physics and chemistry.

  20. Enthalpy-entropy compensation for the solubility of drugs in solvent mixtures: paracetamol, acetanilide, and nalidixic acid in dioxane-water.

    Science.gov (United States)

    Bustamante, P; Romero, S; Pena, A; Escalera, B; Reillo, A

    1998-12-01

    In earlier work, a nonlinear enthalpy-entropy compensation was observed for the solubility of phenacetin in dioxane-water mixtures. This effect had not been earlier reported for the solubility of drugs in solvent mixtures. To gain insight into the compensation effect, the behavior of the apparent thermodynamic magnitudes for the solubility of paracetamol, acetanilide, and nalidixic acid is studied in this work. The solubility of these drugs was measured at several temperatures in dioxane-water mixtures. DSC analysis was performed on the original powders and on the solid phases after equilibration with the solvent mixture. The thermal properties of the solid phases did not show significant changes. The three drugs display a solubility maximum against the cosolvent ratio. The solubility peaks of acetanilide and nalidixic acid shift to a more polar region at the higher temperatures. Nonlinear van't Hoff plots were observed for nalidixic acid whereas acetanilide and paracetamol show linear behavior at the temperature range studied. The apparent enthalpies of solution are endothermic going through a maximum at 50% dioxane. Two different mechanisms, entropy and enthalpy, are suggested to be the driving forces that increase the solubility of the three drugs. Solubility is entropy controlled at the water-rich region (0-50% dioxane) and enthalpy controlled at the dioxane-rich region (50-100% dioxane). The enthalpy-entropy compensation analysis also suggests that two different mechanisms, dependent on cosolvent ratio, are involved in the solubility enhancement of the three drugs. The plots of deltaH versus deltaG are nonlinear, and the slope changes from positive to negative above 50% dioxane. The compensation effect for the thermodynamic magnitudes of transfer from water to the aqueous mixtures can be described by a common empirical nonlinear relationship, with the exception of paracetamol, which follows a separate linear relationship at dioxane ratios above 50%. The

  1. Enhancing Entropy and Enthalpy Fluctuations to Drive Crystallization in Atomistic Simulations

    Science.gov (United States)

    Piaggi, Pablo M.; Valsson, Omar; Parrinello, Michele

    2017-07-01

    Crystallization is a process of great practical relevance in which rare but crucial fluctuations lead to the formation of a solid phase starting from the liquid. As in all first order first transitions, there is an interplay between enthalpy and entropy. Based on this idea, in order to drive crystallization in molecular simulations, we introduce two collective variables, one enthalpic and the other entropic. Defined in this way, these collective variables do not prejudge the structure into which the system is going to crystallize. We show the usefulness of this approach by studying the cases of sodium and aluminum that crystallize in the bcc and fcc crystalline structures, respectively. Using these two generic collective variables, we perform variationally enhanced sampling and well tempered metadynamics simulations and find that the systems transform spontaneously and reversibly between the liquid and the solid phases.

  2. Glass transition memorized by the enthalpy-entropy compensation in the shear thinning of supercooled metallic liquids

    Science.gov (United States)

    Zhang, Meng; Liu, Lin

    2018-06-01

    To unravel the true nature of glass transition, broader insights into glass forming have been gained by examining the stress-driven glassy systems, where strong shear thinning, i.e. a reduced viscosity under increasing shear rate, is encountered. It is argued that arbitrarily small stress-driven shear rates would ‘melt’ the glass and erase any memory of its thermal history. In this work, we report a glass transition memorized by the enthalpy-entropy compensation in strongly shear-thinned supercooled metallic liquids, which coincides with the thermal glass transition in both the transition temperature and the activation Gibbs free energy. Our findings provide distinctive insights into both glass forming and shear thinning, and enrich current knowledge on the ubiquitous enthalpy-entropy compensation empirical law in condensed matter physics.

  3. 1 / n Expansion for the Number of Matchings on Regular Graphs and Monomer-Dimer Entropy

    Science.gov (United States)

    Pernici, Mario

    2017-08-01

    Using a 1 / n expansion, that is an expansion in descending powers of n, for the number of matchings in regular graphs with 2 n vertices, we study the monomer-dimer entropy for two classes of graphs. We study the difference between the extensive monomer-dimer entropy of a random r-regular graph G (bipartite or not) with 2 n vertices and the average extensive entropy of r-regular graphs with 2 n vertices, in the limit n → ∞. We find a series expansion for it in the numbers of cycles; with probability 1 it converges for dimer density p diverges as |ln(1-p)| for p → 1. In the case of regular lattices, we similarly expand the difference between the specific monomer-dimer entropy on a lattice and the one on the Bethe lattice; we write down its Taylor expansion in powers of p through the order 10, expressed in terms of the number of totally reducible walks which are not tree-like. We prove through order 6 that its expansion coefficients in powers of p are non-negative.

  4. Calculation of Five Thermodynamic Molecular Descriptors by Means of a General Computer Algorithm Based on the Group-Additivity Method: Standard Enthalpies of Vaporization, Sublimation and Solvation, and Entropy of Fusion of Ordinary Organic Molecules and Total Phase-Change Entropy of Liquid Crystals

    Directory of Open Access Journals (Sweden)

    Rudolf Naef

    2017-06-01

    Full Text Available The calculation of the standard enthalpies of vaporization, sublimation and solvation of organic molecules is presented using a common computer algorithm on the basis of a group-additivity method. The same algorithm is also shown to enable the calculation of their entropy of fusion as well as the total phase-change entropy of liquid crystals. The present method is based on the complete breakdown of the molecules into their constituting atoms and their immediate neighbourhood; the respective calculations of the contribution of the atomic groups by means of the Gauss-Seidel fitting method is based on experimental data collected from literature. The feasibility of the calculations for each of the mentioned descriptors was verified by means of a 10-fold cross-validation procedure proving the good to high quality of the predicted values for the three mentioned enthalpies and for the entropy of fusion, whereas the predictive quality for the total phase-change entropy of liquid crystals was poor. The goodness of fit (Q2 and the standard deviation (σ of the cross-validation calculations for the five descriptors was as follows: 0.9641 and 4.56 kJ/mol (N = 3386 test molecules for the enthalpy of vaporization, 0.8657 and 11.39 kJ/mol (N = 1791 for the enthalpy of sublimation, 0.9546 and 4.34 kJ/mol (N = 373 for the enthalpy of solvation, 0.8727 and 17.93 J/mol/K (N = 2637 for the entropy of fusion and 0.5804 and 32.79 J/mol/K (N = 2643 for the total phase-change entropy of liquid crystals. The large discrepancy between the results of the two closely related entropies is discussed in detail. Molecules for which both the standard enthalpies of vaporization and sublimation were calculable, enabled the estimation of their standard enthalpy of fusion by simple subtraction of the former from the latter enthalpy. For 990 of them the experimental enthalpy-of-fusion values are also known, allowing their comparison with predictions, yielding a correlation

  5. Calculation of Five Thermodynamic Molecular Descriptors by Means of a General Computer Algorithm Based on the Group-Additivity Method: Standard Enthalpies of Vaporization, Sublimation and Solvation, and Entropy of Fusion of Ordinary Organic Molecules and Total Phase-Change Entropy of Liquid Crystals.

    Science.gov (United States)

    Naef, Rudolf; Acree, William E

    2017-06-25

    The calculation of the standard enthalpies of vaporization, sublimation and solvation of organic molecules is presented using a common computer algorithm on the basis of a group-additivity method. The same algorithm is also shown to enable the calculation of their entropy of fusion as well as the total phase-change entropy of liquid crystals. The present method is based on the complete breakdown of the molecules into their constituting atoms and their immediate neighbourhood; the respective calculations of the contribution of the atomic groups by means of the Gauss-Seidel fitting method is based on experimental data collected from literature. The feasibility of the calculations for each of the mentioned descriptors was verified by means of a 10-fold cross-validation procedure proving the good to high quality of the predicted values for the three mentioned enthalpies and for the entropy of fusion, whereas the predictive quality for the total phase-change entropy of liquid crystals was poor. The goodness of fit ( Q ²) and the standard deviation (σ) of the cross-validation calculations for the five descriptors was as follows: 0.9641 and 4.56 kJ/mol ( N = 3386 test molecules) for the enthalpy of vaporization, 0.8657 and 11.39 kJ/mol ( N = 1791) for the enthalpy of sublimation, 0.9546 and 4.34 kJ/mol ( N = 373) for the enthalpy of solvation, 0.8727 and 17.93 J/mol/K ( N = 2637) for the entropy of fusion and 0.5804 and 32.79 J/mol/K ( N = 2643) for the total phase-change entropy of liquid crystals. The large discrepancy between the results of the two closely related entropies is discussed in detail. Molecules for which both the standard enthalpies of vaporization and sublimation were calculable, enabled the estimation of their standard enthalpy of fusion by simple subtraction of the former from the latter enthalpy. For 990 of them the experimental enthalpy-of-fusion values are also known, allowing their comparison with predictions, yielding a correlation coefficient R

  6. Bayesian Statistical Mechanics: Entropy-Enthalpy Compensation and Universal Equation of State at the Tip of Pen

    Directory of Open Access Journals (Sweden)

    Evgeni B. Starikov

    2018-02-01

    Full Text Available This work has shown the way to put the formal statistical-mechanical basement under the hotly debated notion of enthalpy-entropy compensation. The possibility of writing down the universal equation of state based upon the statistical mechanics is discussed here.

  7. Entropy-enthalpy compensation may be a useful interpretation tool for complex systems like protein-DNA complexes: An appeal to experimentalists

    KAUST Repository

    Starikov, E. B.; Nordén, B.

    2012-01-01

    In various chemical systems, enthalpy-entropy compensation (EEC) is a well-known rule of behavior, although the physical roots of it are still not completely understood. It has been frequently questioned whether EEC is a truly physical phenomenon

  8. Prediction of enthalpy and entropy of solute segregation at individua grain boundaries of α-iron and ferrite steels

    Czech Academy of Sciences Publication Activity Database

    Lejček, Pavel; Hofmann, S.; Janovec, J.

    2007-01-01

    Roč. 462, - (2007), s. 76-85 ISSN 0921-5093 R&D Projects: GA ČR(CZ) GA106/05/0134 Institutional research plan: CEZ:AV0Z10100520 Keywords : segregation * grain boundaries * enthalpy/entropy relationship * α-iron * prediction Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.457, year: 2007

  9. Group additivity values for enthalpies of formation (298 K), entropies (298 K), and molar heat capacities (300 K < T < 1500 K) of gaseous fluorocarbons

    International Nuclear Information System (INIS)

    Van Otterloo, Maren K.; Girshick, Steven L.; Roberts, Jeffrey T.

    2007-01-01

    A group additivity method was developed to estimate standard enthalpies of formation and standard entropies at 298 K of linear radical and closed-shell, gaseous fluorocarbon neutrals containing four or more carbon atoms. The method can also be used to estimate constant pressure molar heat capacities of the same compounds over the temperature range 300 K to 1500 K. Seventeen groups and seven fluorine-fluorine interaction terms were defined from 12 fluorocarbon molecules. Interaction term values from Yamada and Bozzelli [T. Yamada, J.W. Bozzelli, J. Phys. Chem. A 103 (1999) 7373-7379] were utilized. The enthalpy of formation group values were derived from G3MP2 calculations by Bauschlicher and Ricca [C.W. Bauschlicher, A. Ricca, J. Phys. Chem. A 104 (2000) 4581-4585]. Standard entropy and molar heat capacity group values were estimated from ab initio geometry optimization and frequency calculations at the Hartree-Fock level using the 6-31G(d) basis set. Enthalpies of formation for larger fluorocarbons estimated from the group additivity method compare well to enthalpies of formation found in the literature

  10. Quantum statistical vibrational entropy and enthalpy of formation of helium-vacancy complex in BCC W

    Energy Technology Data Exchange (ETDEWEB)

    Wen, Haohua [Sino-French Institute of Nuclear Engineering and Technology, Sun Yat-Sen University, 519082, Zhuhai (China); Woo, C.H., E-mail: chung.woo@polyu.edu.hk [ME Department, The Hong Kong Polytechnic University, Hong Kong SAR (China)

    2016-12-15

    High-temperature advance-reactor design and operation require knowledge of in-reactor materials properties far from the thermal ground state. Temperature-dependence due to the effects of lattice vibrations is important to the understanding and formulation of atomic processes involved in irradiation-damage accumulation. In this paper, we concentrate on the formation of He-V complex. The free-energy change in this regard is derived via thermodynamic integration from the phase-space trajectories generated from MD simulations based on the quantum fluctuation-dissipation relation. The change of frequency distribution of vibration modes during the complex formation is properly accounted for, and the corresponding entropy change avoids the classical ln(T) divergence that violates the third law. The vibrational enthalpy and entropy of formation calculated this way have significant effects on the He kinetics during irradiation.

  11. Isosteric Vapor Pressure – Temperature Data for Water Sorption in Hardened Cement Paste: Enthalpy, Entropy and Sorption Isotherms at Different Temperatures

    DEFF Research Database (Denmark)

    Radjy, Fariborz; Sellevold, Erik J.; Hansen, Kurt Kielsgaard

    . The accuracies for pressure, enthalpy and entropy are found to be 0.5% or less. PART II: The TPA-system has been used to generate water vapor pressure – temperature data for room temperature – and steam cured hardened cement pastes as well as porous vycor glass. The moisture contents range from saturated to dry...... and the temperatures range from 2 to 95 °C, differing for the specimen types. The data has been analyzed to yield differential enthalpy and entropy of adsorption, as well as the dependence of the relative vapor pressure on temperature at various constant moisture contents. The implications for the coefficient......PART I: In order to generate isosteric (constant mass) vapor pressure – temperature data (P-T data) for adsorbed pore water in hydrated cement paste, the Thermo Piestic Analysis system (the TPA system) described herein was developed. The TPA system generates high precision equilibrium isosteric P...

  12. Prediction of Chiller Power Consumption: An Entropy Generation Approach

    KAUST Repository

    Saththasivam, Jayaprakash

    2016-06-21

    Irreversibilities in each component of vapor compression chillers contribute to additional power consumption in chillers. In this study, chiller power consumption was predicted by computing the Carnot reversible work and entropy generated in every component of the chiller. Thermodynamic properties namely enthalpy and entropy of the entire refrigerant cycle were obtained by measuring the pressure and temperature at the inlet and outlet of each primary component of a 15kW R22 water cooled scroll chiller. Entropy generation of each component was then calculated using the First and Second Laws of Thermodynamics. Good correlation was found between the measured and computed chiller power consumption. This irreversibility analysis can be also effectively used as a performance monitoring tool in vapor compression chillers as higher entropy generation is anticipated during faulty operations.

  13. Entropy and Graph Based Modelling of Document Coherence using Discourse Entities

    DEFF Research Database (Denmark)

    Petersen, Casper; Lioma, Christina; Simonsen, Jakob Grue

    2015-01-01

    We present two novel models of document coherence and their application to information retrieval (IR). Both models approximate document coherence using discourse entities, e.g. the subject or object of a sentence. Our first model views text as a Markov process generating sequences of discourse...... entities (entity n-grams); we use the entropy of these entity n-grams to approximate the rate at which new information appears in text, reasoning that as more new words appear, the topic increasingly drifts and text coherence decreases. Our second model extends the work of Guinaudeau & Strube [28......] that represents text as a graph of discourse entities, linked by different relations, such as their distance or adjacency in text. We use several graph topology metrics to approximate different aspects of the discourse flow that can indicate coherence, such as the average clustering or betweenness of discourse...

  14. Standard enthalpy, entropy and Gibbs free energy of formation of «A» type carbonate phosphocalcium hydroxyapatites

    International Nuclear Information System (INIS)

    Jebri, Sonia; Khattech, Ismail; Jemal, Mohamed

    2017-01-01

    Highlights: • A-type carbonate hydroxyapatites with 0 ⩽ x ⩽ 1 were prepared and characterized by DRX, IR spectroscopy and CHN analysis. • The heat of solution was measured in 9 wt% HNO 3 using an isoperibol calorimeter. • The standard enthalpy of formation was determined by thermochemical cycle. • Gibbs free energy has been deduced by estimating standard entropy of formation. • Carbonatation increases the stability till x = 0.6 mol. - Abstract: « A » type carbonate phosphocalcium hydroxyapatites having the general formula Ca 10 (PO 4 ) 6 (OH) (2-2x) (CO 3 ) x with 0 ⩽ x ⩽ 1, were prepared by solid gas reaction in the temperature range of 700–1000 °C. The obtained materials were characterized by X-ray diffraction and infrared spectroscopy. The carbonate content has been determined by C–H–N analysis. The heat of solution of these products was measured at T = 298 K in 9 wt% nitric acid solution using an isoperibol calorimeter. A thermochemical cycle was proposed and complementary experiences were performed in order to access to the standard enthalpies of formation of these phosphates. The results were compared to those previously obtained on apatites containing strontium and barium and show a decrease with the carbonate amount introduced in the lattice. This quantity becomes more negative as the ratio of substitution increases. Estimation of the entropy of formation allowed the determination of standard Gibbs free energy of formation of these compounds. The study showed that the substitution of hydroxyl by carbonate ions contributes to the stabilisation of the apatite structure.

  15. Gibbs Measures Over Locally Tree-Like Graphs and Percolative Entropy Over Infinite Regular Trees

    Science.gov (United States)

    Austin, Tim; Podder, Moumanti

    2018-03-01

    Consider a statistical physical model on the d-regular infinite tree Td described by a set of interactions Φ . Let Gn be a sequence of finite graphs with vertex sets V_n that locally converge to Td. From Φ one can construct a sequence of corresponding models on the graphs G_n. Let μ_n be the resulting Gibbs measures. Here we assume that μ n converges to some limiting Gibbs measure μ on Td in the local weak^* sense, and study the consequences of this convergence for the specific entropies |V_n|^{-1}H(μ _n). We show that the limit supremum of |V_n|^{-1}H(μ _n) is bounded above by the percolative entropy H_{it{perc}}(μ ), a function of μ itself, and that |V_n|^{-1}H(μ _n) actually converges to H_{it{perc}}(μ ) in case Φ exhibits strong spatial mixing on T_d. When it is known to exist, the limit of |V_n|^{-1}H(μ _n) is most commonly shown to be given by the Bethe ansatz. Percolative entropy gives a different formula, and we do not know how to connect it to the Bethe ansatz directly. We discuss a few examples of well-known models for which the latter result holds in the high temperature regime.

  16. Fault diagnosis of generation IV nuclear HTGR components – Part II: The area error enthalpy–entropy graph approach

    International Nuclear Information System (INIS)

    Rand, C.P. du; Schoor, G. van

    2012-01-01

    Highlights: ► Different uncorrelated fault signatures are derived for HTGR component faults. ► A multiple classifier ensemble increases confidence in classification accuracy. ► Detailed simulation model of system is not required for fault diagnosis. - Abstract: The second paper in a two part series presents the area error method for generation of representative enthalpy–entropy (h–s) fault signatures to classify malfunctions in generation IV nuclear high temperature gas-cooled reactor (HTGR) components. The second classifier is devised to ultimately address the fault diagnosis (FD) problem via the proposed methods in a multiple classifier (MC) ensemble. FD is realized by way of different input feature sets to the classification algorithm based on the area and trajectory of the residual shift between the fault-free and the actual operating h–s graph models. The application of the proposed technique is specifically demonstrated for 24 single fault transients considered in the main power system (MPS) of the Pebble Bed Modular Reactor (PBMR). The results show that the area error technique produces different fault signatures with low correlation for all the examined component faults. A brief evaluation of the two fault signature generation techniques is presented and the performance of the area error method is documented using the fault classification index (FCI) presented in Part I of the series. The final part of this work reports the application of the proposed approach for classification of an emulated fault transient in data from the prototype Pebble Bed Micro Model (PBMM) plant. Reference data values are calculated for the plant via a thermo-hydraulic simulation model of the MPS. The results show that the correspondence between the fault signatures, generated via experimental plant data and simulated reference values, are generally good. The work presented in the two part series, related to the classification of component faults in the MPS of different

  17. Vapor pressures and standard molar enthalpies, entropies, and Gibbs free energies of sublimation of 2,4- and 3,4-dinitrobenzoic acids

    International Nuclear Information System (INIS)

    Vecchio, Stefano; Brunetti, Bruno

    2009-01-01

    The vapor pressures of the solid and liquid 2,4- and 3,4-dinitrobenzoic acids were determined by torsion-effusion and thermogravimetry under both isothermal and non-isothermal conditions, respectively. From the temperature dependence of vapor pressure derived by the experimental torsion-effusion and thermogravimetry data the molar enthalpies of sublimation Δ cr g H m 0 ( ) and vaporization Δ l g H m 0 ( ) were determined, respectively, at the middle of the respective temperature intervals. The melting temperatures and the molar enthalpies of fusion of these compounds were measured by d.s.c. Finally, the results obtained by all the methods proposed were corrected at the reference temperature of 298.15 K using the estimated heat capacity differences between gas and liquid for vaporization experiments and the estimated heat capacity differences between gas and solid for sublimation experiments. Therefore, the averages of the standard (p o = 0.1 MPa) molar enthalpies, entropies and Gibbs free energies of sublimation at 298.15 K, have been derived.

  18. Temperature dependence of enthalpies and entropies of formation and migration of mono-vacancy in BCC iron

    Energy Technology Data Exchange (ETDEWEB)

    Wen, Haohua; Woo, C.H., E-mail: chungho@cityu.edu.hk

    2014-12-15

    Entropies and enthalpies of vacancy formation and diffusion in BCC iron are calculated for each temperature directly from free-energies using phase-space trajectories obtained from spin–lattice dynamics simulations. Magnon contributions are found to be particularly substantial in the temperature regime near the α−β (ferro/para-magnetic) transition. Strong temperature dependence and singular behavior can be seen in this temperature regime, reflecting magnon softening effects. Temperature dependence of the lattice component in this regime is also much more significant compared to previous estimations based on Arrhenius-type fitting. Similar effects on activation processes involving other irradiation-produced defects in magnetic materials are expected.

  19. On the Conditional Entropy of Wireless Networks

    DEFF Research Database (Denmark)

    Coon, Justin P.; Badiu, Mihai Alin; Gündüz, Deniz

    2018-01-01

    The characterization of topological uncertainty in wireless networks using the formalism of graph entropy has received interest in the spatial networks community. In this paper, we develop lower bounds on the entropy of a wireless network by conditioning on potential network observables. Two...... approaches are considered: 1) conditioning on subgraphs, and 2) conditioning on node positions. The first approach is shown to yield a relatively tight bound on the network entropy. The second yields a loose bound, in general, but it provides insight into the dependence between node positions (modelled using...

  20. Chromatic polynomials of random graphs

    International Nuclear Information System (INIS)

    Van Bussel, Frank; Fliegner, Denny; Timme, Marc; Ehrlich, Christoph; Stolzenberg, Sebastian

    2010-01-01

    Chromatic polynomials and related graph invariants are central objects in both graph theory and statistical physics. Computational difficulties, however, have so far restricted studies of such polynomials to graphs that were either very small, very sparse or highly structured. Recent algorithmic advances (Timme et al 2009 New J. Phys. 11 023001) now make it possible to compute chromatic polynomials for moderately sized graphs of arbitrary structure and number of edges. Here we present chromatic polynomials of ensembles of random graphs with up to 30 vertices, over the entire range of edge density. We specifically focus on the locations of the zeros of the polynomial in the complex plane. The results indicate that the chromatic zeros of random graphs have a very consistent layout. In particular, the crossing point, the point at which the chromatic zeros with non-zero imaginary part approach the real axis, scales linearly with the average degree over most of the density range. While the scaling laws obtained are purely empirical, if they continue to hold in general there are significant implications: the crossing points of chromatic zeros in the thermodynamic limit separate systems with zero ground state entropy from systems with positive ground state entropy, the latter an exception to the third law of thermodynamics.

  1. Enthalpy–entropy compensation

    Indian Academy of Sciences (India)

    Enthalpy–entropy compensation is the name given to the correlation sometimes observed between the estimates of the enthalpy and entropy of a reaction obtained from temperature-dependence data. Although the mainly artefactual nature of this correlation has been known for many years, the subject enjoys periodical ...

  2. The relationship between vapour pressure, vaporization enthalpy, and enthalpy of transfer from solution to gas: An extension of the Martin equation

    International Nuclear Information System (INIS)

    Srisaipet, A.; Aryusuk, K.; Lilitchan, S.; Krisnangkura, K.

    2007-01-01

    Martin's equation, Δ sln g G=Δ sln g G o +zδ sln g G, is extended to cover vaporization free energy (Δ l g G). The extended equation is further expanded in terms of enthalpy and entropy and then used to correlate vaporization enthalpy (Δ l g H) and enthalpy of transfer from solution to gas (Δ sln g H). Data available in the literatures are used to validate and support the speculations derived from the proposed equation

  3. Standard molar enthalpies of formation of 1- and 2-cyanonaphthalene

    International Nuclear Information System (INIS)

    Ribeiro da Silva, Manuel A.V.; Lobo Ferreira, Ana I.M.C.; Barros, Ana L.M.; Bessa, Ana R.C.; Brito, Barbara C.S.A.; Vieira, Joana A.S.; Martins, Silvia A.P.

    2011-01-01

    Highlights: → Enthalpies of formation of 1- and 2-cyanonaphthalene were measured by combustion calorimetry. → Vapor pressures of crystalline 1- and 2-cyanonaphthalene obtained by Knudsen effusion mass loss technique. → Enthalpies, entropies and Gibbs functions of sublimation at T = 298.15 K were calculated. - Abstract: The standard (p o = 0.1 MPa) molar enthalpies of formation, in the crystalline state, of the 1- and 2-cyanonaphthalene were derived from the standard molar energies of combustion, in oxygen, at T = 298.15 K, measured by static-bomb combustion calorimetry. Vapor pressure measurements at different temperatures, using the Knudsen mass loss effusion technique, enabled the determination of the enthalpy, entropy, and Gibbs energy of sublimation, at T = 298.15 K, for both isomers. The standard molar enthalpies of sublimation, at T = 298.15 K, for 1- and 2-cyanonaphthalene, were also measured by high-temperature Calvet microcalorimetry. (table) Combining these two experimental values, the gas-phase standard molar enthalpies, at T = 298.15 K, were derived and compared with those estimated by employing two different methodologies: one based on the Cox scheme and the other one based on G3MP2B3 calculations. The calculated values show a good agreement with the experimental values obtained in this work.

  4. Entropy-Stabilized Oxides

    Science.gov (United States)

    2015-09-29

    antiferroelectrics. Phys. Rev. Lett. 110, 017603 (2013). 22. Cantor , B., Chang, I., Knight, P. & Vincent, A. Microstructural development in equiatomic...Science 345, 1153–1158 (2014). 24. Gali, A. & George , E. Tensile properties of high- and medium-entropy alloys. Intermetallics 39, 74–78 (2013). 25...148–153 (2014). 26. Otto, F., Yang, Y., Bei, H. & George , E. Relative effects of enthalpy and entropy on the phase stability of equiatomic high-entropy

  5. Vapor pressures and standard molar enthalpies, entropies and Gibbs energies of sublimation of two hexachloro herbicides using a TG unit

    International Nuclear Information System (INIS)

    Vecchio, Stefano

    2010-01-01

    The vapor pressures above the solid hexachlorobenzene (HCB) and above both the solid and liquid 1,2,3,4,5,6-hexachlorocyclohexane (lindane) were determined in the ranges 332-450 K and 347-429 K, respectively, by measuring the mass loss rates recorded by thermogravimetry under both isothermal and nonisothermal conditions. The results obtained were compared with those taken from literature. From the temperature dependence of vapor pressure derived by the experimental thermogravimetry data the molar enthalpies of sublimation Δ cr g H m o ( ) were selected for HCB and lindane as well as the molar enthalpy of vaporization Δ l g H m o ( ) for lindane only, at the middle of the respective temperature intervals. The melting temperatures and the molar enthalpies of fusion Δ cr l H m o (T fus ) of lindane were measured by differential scanning calorimetry. Finally, the standard molar enthalpies of sublimation Δ cr g H m o (298.15 K) were obtained for both chlorinated compounds at the reference temperature of 298.15 K using the Δ cr g H m o ( ), Δ l g H m o ( ) and Δ cr l H m o (T fus ) values, as well as the heat capacity differences between gas and liquid and the heat capacity differences between gas and solid, Δ l g C p,m o and Δ cr g C p,m o , respectively, both estimated by applying a group additivity procedure. Therefore, the averages of the standard (p o = 0.1 MPa) molar enthalpies, entropies and Gibbs energies of sublimation at 298.15 K, have been derived.

  6. Dominant Alcohol-Protein Interaction via Hydration-Enabled Enthalpy-Driven Binding Mechanism

    Science.gov (United States)

    Chong, Yuan; Kleinhammes, Alfred; Tang, Pei; Xu, Yan; Wu, Yue

    2015-01-01

    Water plays an important role in weak associations of small drug molecules with proteins. Intense focus has been on binding-induced structural changes in the water network surrounding protein binding sites, especially their contributions to binding thermodynamics. However, water is also tightly coupled to protein conformations and dynamics, and so far little is known about the influence of water-protein interactions on ligand binding. Alcohols are a type of low-affinity drugs, and it remains unclear how water affects alcohol-protein interactions. Here, we present alcohol adsorption isotherms under controlled protein hydration using in-situ NMR detection. As functions of hydration level, Gibbs free energy, enthalpy, and entropy of binding were determined from the temperature dependence of isotherms. Two types of alcohol binding were found. The dominant type is low-affinity nonspecific binding, which is strongly dependent on temperature and the level of hydration. At low hydration levels, this nonspecific binding only occurs above a threshold of alcohol vapor pressure. An increased hydration level reduces this threshold, with it finally disappearing at a hydration level of h~0.2 (g water/g protein), gradually shifting alcohol binding from an entropy-driven to an enthalpy-driven process. Water at charged and polar groups on the protein surface was found to be particularly important in enabling this binding. Although further increase in hydration has smaller effects on the changes of binding enthalpy and entropy, it results in significant negative change in Gibbs free energy due to unmatched enthalpy-entropy compensation. These results show the crucial role of water-protein interplay in alcohol binding. PMID:25856773

  7. The holographic entropy cone

    Energy Technology Data Exchange (ETDEWEB)

    Bao, Ning [Institute for Quantum Information and Matter, California Institute of Technology,Pasadena, CA 91125 (United States); Walter Burke Institute for Theoretical Physics, California Institute of Technology,452-48, Pasadena, CA 91125 (United States); Nezami, Sepehr [Stanford Institute for Theoretical Physics, Stanford University,Stanford, CA 94305 (United States); Ooguri, Hirosi [Walter Burke Institute for Theoretical Physics, California Institute of Technology,452-48, Pasadena, CA 91125 (United States); Kavli Institute for the Physics and Mathematics of the Universe, University of Tokyo,Kashiwa 277-8583 (Japan); Stoica, Bogdan [Walter Burke Institute for Theoretical Physics, California Institute of Technology,452-48, Pasadena, CA 91125 (United States); Sully, James [Theory Group, SLAC National Accelerator Laboratory, Stanford University,Menlo Park, CA 94025 (United States); Walter, Michael [Stanford Institute for Theoretical Physics, Stanford University,Stanford, CA 94305 (United States)

    2015-09-21

    We initiate a systematic enumeration and classification of entropy inequalities satisfied by the Ryu-Takayanagi formula for conformal field theory states with smooth holographic dual geometries. For 2, 3, and 4 regions, we prove that the strong subadditivity and the monogamy of mutual information give the complete set of inequalities. This is in contrast to the situation for generic quantum systems, where a complete set of entropy inequalities is not known for 4 or more regions. We also find an infinite new family of inequalities applicable to 5 or more regions. The set of all holographic entropy inequalities bounds the phase space of Ryu-Takayanagi entropies, defining the holographic entropy cone. We characterize this entropy cone by reducing geometries to minimal graph models that encode the possible cutting and gluing relations of minimal surfaces. We find that, for a fixed number of regions, there are only finitely many independent entropy inequalities. To establish new holographic entropy inequalities, we introduce a combinatorial proof technique that may also be of independent interest in Riemannian geometry and graph theory.

  8. The holographic entropy cone

    International Nuclear Information System (INIS)

    Bao, Ning; Nezami, Sepehr; Ooguri, Hirosi; Stoica, Bogdan; Sully, James; Walter, Michael

    2015-01-01

    We initiate a systematic enumeration and classification of entropy inequalities satisfied by the Ryu-Takayanagi formula for conformal field theory states with smooth holographic dual geometries. For 2, 3, and 4 regions, we prove that the strong subadditivity and the monogamy of mutual information give the complete set of inequalities. This is in contrast to the situation for generic quantum systems, where a complete set of entropy inequalities is not known for 4 or more regions. We also find an infinite new family of inequalities applicable to 5 or more regions. The set of all holographic entropy inequalities bounds the phase space of Ryu-Takayanagi entropies, defining the holographic entropy cone. We characterize this entropy cone by reducing geometries to minimal graph models that encode the possible cutting and gluing relations of minimal surfaces. We find that, for a fixed number of regions, there are only finitely many independent entropy inequalities. To establish new holographic entropy inequalities, we introduce a combinatorial proof technique that may also be of independent interest in Riemannian geometry and graph theory.

  9. Enthalpies of solution, enthalpies of fusion and enthalpies of solvation of polyaromatic hydrocarbons: Instruments for determination of sublimation enthalpy at 298.15 K

    Energy Technology Data Exchange (ETDEWEB)

    Solomonov, Boris N., E-mail: boris.solomonov@ksu.ru; Varfolomeev, Mikhail A.; Nagrimanov, Ruslan N.; Mukhametzyanov, Timur A.; Novikov, Vladimir B.

    2015-12-20

    Graphical abstract: - Highlights: • Solution enthalpies of aromatic hydrocarbons were measured at 298.15 K. • Solution enthalpy of aromatic hydrocarbons in benzene is equal to their fusion enthalpy. • Method for calculation of solvation enthalpy of aromatic hydrocarbons was proposed. • Approach for estimation of aromatic hydrocarbons sublimation enthalpy was developed. • Obtained sublimation enthalpies coincide well with the recommended literature data. - Abstract: In this work a simple method for calculation of solvation enthalpies of polyaromatic hydrocarbons (PAHs) in various solvents at 298.15 K was proposed. According to this method the enthalpy of solvation of any polyaromatic hydrocarbon in a particular solvent can be calculated on the basis of the general formula of the compound, the solvation enthalpy of benzene in the same solvent and parameter related to the contribution of hydrogen atom into solvation enthalpy. The validity of the proposed method was confirmed by the comparison of calculated and experimentally measured values of solvation enthalpies of PAHs in benzene, tetrahydrofuran and acetonitrile. This method was used for determination of the sublimation enthalpy of PAHs at 298.15 K based on the general relationship between the enthalpy of sublimation/vaporization of the compound of interest and its enthalpies of solution and solvation in the same solvent at 298.15 K. Enthalpies of solution at infinite dilution of several PAHs were measured in acetonitrile, benzene and tetrahydrofuran at 298.15 K. It was shown that solution enthalpies of PAHs in benzene at 298.15 K are approximately equal to their fusion enthalpies at the melting temperature. Solvation enthalpies of 15 PAHs at 298.15 K calculated according to the proposed method together with corresponding fusion enthalpy values (at the melting temperature) were used to calculate the sublimation enthalpy values at 298.15 K. Comparison of the obtained results with recommended values of

  10. Solvation theory to provide a molecular interpretation of the hydrophobic entropy loss of noble-gas hydration

    International Nuclear Information System (INIS)

    Irudayam, Sheeba Jem; Henchman, Richard H

    2010-01-01

    An equation for the chemical potential of a dilute aqueous solution of noble gases is derived in terms of energies, force and torque magnitudes, and solute and water coordination numbers, quantities which are all measured from an equilibrium molecular dynamics simulation. Also derived are equations for the Gibbs free energy, enthalpy and entropy of hydration for the Henry's law process, the Ostwald process, and a third proposed process going from an arbitrary concentration in the gas phase to the equivalent mole fraction in aqueous solution which has simpler expressions for the enthalpy and entropy changes. Good agreement with experimental hydration free energies is obtained in the TIP4P and SPC/E water models although the solute's force field appears to affect the enthalpies and entropies obtained. In contrast to other methods, the approach gives a complete breakdown of the entropy for every degree of freedom and makes possible a direct structural interpretation of the well-known entropy loss accompanying the hydrophobic hydration of small non-polar molecules under ambient conditions. The noble-gas solutes experience only a small reduction in their vibrational entropy, with larger solutes experiencing a greater loss. The vibrational and librational entropy components of water actually increase but only marginally, negating any idea of water confinement. The term that contributes the most to the hydrophobic entropy loss is found to be water's orientational term which quantifies the number of orientational minima per water molecule and how many ways the whole hydrogen-bond network can form. These findings help resolve contradictory deductions from experiments that water structure around non-polar solutes is similar to bulk water in some ways but different in others. That the entropy loss lies in water's rotational entropy contrasts with other claims that it largely lies in water's translational entropy, but this apparent discrepancy arises because of different

  11. An Association-Oriented Partitioning Approach for Streaming Graph Query

    Directory of Open Access Journals (Sweden)

    Yun Hao

    2017-01-01

    Full Text Available The volumes of real-world graphs like knowledge graph are increasing rapidly, which makes streaming graph processing a hot research area. Processing graphs in streaming setting poses significant challenges from different perspectives, among which graph partitioning method plays a key role. Regarding graph query, a well-designed partitioning method is essential for achieving better performance. Existing offline graph partitioning methods often require full knowledge of the graph, which is not possible during streaming graph processing. In order to handle this problem, we propose an association-oriented streaming graph partitioning method named Assc. This approach first computes the rank values of vertices with a hybrid approximate PageRank algorithm. After splitting these vertices with an adapted variant affinity propagation algorithm, the process order on vertices in the sliding window can be determined. Finally, according to the level of these vertices and their association, the partition where the vertices should be distributed is decided. We compare its performance with a set of streaming graph partition methods and METIS, a widely adopted offline approach. The results show that our solution can partition graphs with hundreds of millions of vertices in streaming setting on a large collection of graph datasets and our approach outperforms other graph partitioning methods.

  12. Entanglement entropy in the quantum networks of a coupled quantum harmonic oscillator

    International Nuclear Information System (INIS)

    Jafarizadeh, M A; Nami, S; Eghbalifam, F

    2015-01-01

    We investigate the entanglement of the ground state in the quantum networks that their nodes are considered as quantum harmonic oscillators. To this aim, the Schmidt numbers and entanglement entropy between two arbitrary partitions of a network are calculated.In partitioning an arbitrary graph into two parts there are some nodes in each part which are not connected to the nodes of the other part. So, these nodes of each part can be in distinct subsets. Therefore, the graph is separated into four subsets. The nodes of the first and last subsets are those which are not connected to the nodes of the other part. In theorem 1, by using the generalized Schur complement method in these four subsets, we prove that all the graphs whose connections between the two alternative subsets are complete, have the same entropy. A large number of graphs satisfy this theorem. Then the entanglement entropy in the limit of the large coupling and large size of the system is investigated in these graphs. Also, the asymptotic behaviors of the Schmidt numbers and entanglement entropy in the limit of infinite coupling are shown.One important quantity about partitioning is the conductance of the graph. The conductance of the graph is considered in various graphs. In these graphs we compare the conductance of the graph and the entanglement entropy. (paper)

  13. How to Identify the Most Powerful Node in Complex Networks? A Novel Entropy Centrality Approach

    Directory of Open Access Journals (Sweden)

    Tong Qiao

    2017-11-01

    Full Text Available Centrality is one of the most studied concepts in network analysis. Despite an abundance of methods for measuring centrality in social networks has been proposed, each approach exclusively characterizes limited parts of what it implies for an actor to be “vital” to the network. In this paper, a novel mechanism is proposed to quantitatively measure centrality using the re-defined entropy centrality model, which is based on decompositions of a graph into subgraphs and analysis on the entropy of neighbor nodes. By design, the re-defined entropy centrality which describes associations among node pairs and captures the process of influence propagation can be interpreted explained as a measure of actor potential for communication activity. We evaluate the efficiency of the proposed model by using four real-world datasets with varied sizes and densities and three artificial networks constructed by models including Barabasi-Albert, Erdos-Renyi and Watts-Stroggatz. The four datasets are Zachary’s karate club, USAir97, Collaboration network and Email network URV respectively. Extensive experimental results prove the effectiveness of the proposed method.

  14. The improvement of Clausius entropy and its application in entropy analysis

    Institute of Scientific and Technical Information of China (English)

    WU Jing; GUO ZengYuan

    2008-01-01

    The defects of Cleusius entropy which Include s premise of reversible process and a process quantlty of heat in Its definition are discussed in this paper. Moreover, the heat temperature quotient under reversible conditions, i.e. (δQ/T)rev, is essentially a process quantity although it is numerically equal to the entropy change. The sum of internal energy temperature quotient and work temperature quotient is defined as the improved form of Clausius entropy and it can be further proved to be a state funcllon. Unlike Clausius entropy, the improved deflnltion consists of system properties wlthout premise just like other state functions, for example, pressure p and enthalpy h, etc. it is unnecessary to invent reversible paths when calculating entropy change for irreversible processes based on the improved form of entropy since it is independent of process. Furthermore, entropy balance equations for internally and externally irreversible processes are deduced respectively based on the concepts of thermal reservoir entropy transfer and system entropy transfer. Finally, some examples are presented to show that the improved deflnitlon of Clausius entropy provides a clear concept as well as a convenient method for en-tropy change calculation.

  15. Entropy, complexity, and Markov diagrams for random walk cancer models.

    Science.gov (United States)

    Newton, Paul K; Mason, Jeremy; Hurt, Brian; Bethel, Kelly; Bazhenova, Lyudmila; Nieva, Jorge; Kuhn, Peter

    2014-12-19

    The notion of entropy is used to compare the complexity associated with 12 common cancers based on metastatic tumor distribution autopsy data. We characterize power-law distributions, entropy, and Kullback-Liebler divergence associated with each primary cancer as compared with data for all cancer types aggregated. We then correlate entropy values with other measures of complexity associated with Markov chain dynamical systems models of progression. The Markov transition matrix associated with each cancer is associated with a directed graph model where nodes are anatomical locations where a metastatic tumor could develop, and edge weightings are transition probabilities of progression from site to site. The steady-state distribution corresponds to the autopsy data distribution. Entropy correlates well with the overall complexity of the reduced directed graph structure for each cancer and with a measure of systemic interconnectedness of the graph, called graph conductance. The models suggest that grouping cancers according to their entropy values, with skin, breast, kidney, and lung cancers being prototypical high entropy cancers, stomach, uterine, pancreatic and ovarian being mid-level entropy cancers, and colorectal, cervical, bladder, and prostate cancers being prototypical low entropy cancers, provides a potentially useful framework for viewing metastatic cancer in terms of predictability, complexity, and metastatic potential.

  16. The improvement of Clausius entropy and its application in entropy analysis

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    The defects of Clausius entropy which include a premise of reversible process and a process quantity of heat in its definition are discussed in this paper. Moreover, the heat temperature quotient under reversible conditions, i.e. (δQ/T)rev, is essentially a process quantity although it is numerically equal to the entropy change. The sum of internal energy temperature quotient and work temperature quotient is defined as the improved form of Clausius entropy and it can be further proved to be a state function. Unlike Clausius entropy, the improved definition consists of system properties without premise just like other state functions, for example, pressure p and enthalpy h, etc. It is unnecessary to invent reversible paths when calculating entropy change for irreversible processes based on the improved form of entropy since it is independent of process. Furthermore, entropy balance equations for internally and externally irreversible processes are deduced respectively based on the concepts of thermal reservoir entropy transfer and system entropy transfer. Finally, some examples are presented to show that the improved definition of Clausius entropy provides a clear concept as well as a convenient method for en- tropy change calculation.

  17. Borate-polyol complexes in aqueous solution: determination of enthalpies by thermometric titrimetry.

    Science.gov (United States)

    Aruga, R

    1985-06-01

    Enthalpies for the reaction of borate with 1,2-ethanediol, 1,2-propanediol, 1,2,3-propanetriol and d-mannitol have been determined by thermometric titrimetry. From these enthalpies and equilibrium constants taken from the literature, corresponding entropies have been calculated. The data refer to aqueous solutions at 25 degrees and I = 1.0M (NaNO(3)). The results indicate reasons for the differences in the stabilities of the complexes.

  18. Predictions of the entropies of molecules and condensed matter

    International Nuclear Information System (INIS)

    Blander, M.; Stover, C.R.

    1992-01-01

    In this paper, we discuss a statistical mechanical theory for calculating the standard nonelectronic entropies (S O T ) and free energy functions [(G O T --H O 298 )/T] of substances at high temperatures. These quantities are important and are often the only unknown data necessary for determining free energies of compounds, which is necessary for the calculation of chemical and phase equilibria. This lack of data is particularly significant at high temperatures that are important in the genesis of magmas and metamorphic rocks. Accurate enthalpies of formation of compounds are relatively easy to measure calorimetrically. In order to calculate the free energies of compounds from enthalpies of formation at different temperatures, one needs a knowledge of the entropies as a function of temperature. On the other hand, with a knowledge of the free energy functions of a compound as a function of temperature, one needs only a single measurement of the enthalpy of formation of that compound to determine the free energies over a range of temperatures. Thus, since there are very many substances for which such enthalpies of formation are the only known thermodynamic data, a major expansion of standard tables of free energies of formation is possible if one can predict entropies or free energy functions for these substances

  19. Enthalpies of proton adsorption onto Bacillus licheniformis at 25, 37, 50, and 75 °C

    Science.gov (United States)

    Gorman-Lewis, Drew

    2011-03-01

    Understanding bacterial surface reactivity requires many different lines of investigation. Toward this end, we used isothermal titration calorimetry to measure heats of proton adsorption onto a Gram positive thermophile Bacillus licheniformis at 25, 37, 50, and 75 °C. Proton adsorption under all conditions exhibited exothermic heat production. Below pH 4.5, exothermic heats decreased as temperature increased above 37 °C; above pH 4.5, there was no significant difference in heats evolved at the temperatures investigated. Total proton uptake did not vary significantly with temperature. Site-specific enthalpies and entropies were calculated by applying a 4-site, non-electrostatic surface complexation model to the calorimetric data. Interpretation of site-specific enthalpies and entropies of proton adsorption for site L1, L2, and L4 are consistent with previous interpretations of phosphoryl, carboxyl, and hydroxyl/amine site-identities, respectively, and with previous calorimetric measurements of proton adsorption onto mesophilic species. Enthalpies and entropies for surface site L3 are not consistent with the commonly inferred phosphoryl site-identity and are more consistent with sulfhydryl functional groups. These results reveal intricacies of surface reactivity that are not detectable by other methods.

  20. What Would a Graph Look Like in this Layout? A Machine Learning Approach to Large Graph Visualization.

    Science.gov (United States)

    Kwon, Oh-Hyun; Crnovrsanin, Tarik; Ma, Kwan-Liu

    2018-01-01

    Using different methods for laying out a graph can lead to very different visual appearances, with which the viewer perceives different information. Selecting a "good" layout method is thus important for visualizing a graph. The selection can be highly subjective and dependent on the given task. A common approach to selecting a good layout is to use aesthetic criteria and visual inspection. However, fully calculating various layouts and their associated aesthetic metrics is computationally expensive. In this paper, we present a machine learning approach to large graph visualization based on computing the topological similarity of graphs using graph kernels. For a given graph, our approach can show what the graph would look like in different layouts and estimate their corresponding aesthetic metrics. An important contribution of our work is the development of a new framework to design graph kernels. Our experimental study shows that our estimation calculation is considerably faster than computing the actual layouts and their aesthetic metrics. Also, our graph kernels outperform the state-of-the-art ones in both time and accuracy. In addition, we conducted a user study to demonstrate that the topological similarity computed with our graph kernel matches perceptual similarity assessed by human users.

  1. GASP: A computer code for calculating the thermodynamic and transport properties for ten fluids: Parahydrogen, helium, neon, methane, nitrogen, carbon monoxide, oxygen, fluorine, argon, and carbon dioxide. [enthalpy, entropy, thermal conductivity, and specific heat

    Science.gov (United States)

    Hendricks, R. C.; Baron, A. K.; Peller, I. C.

    1975-01-01

    A FORTRAN IV subprogram called GASP is discussed which calculates the thermodynamic and transport properties for 10 pure fluids: parahydrogen, helium, neon, methane, nitrogen, carbon monoxide, oxygen, fluorine, argon, and carbon dioxide. The pressure range is generally from 0.1 to 400 atmospheres (to 100 atm for helium and to 1000 atm for hydrogen). The temperature ranges are from the triple point to 300 K for neon; to 500 K for carbon monoxide, oxygen, and fluorine; to 600 K for methane and nitrogen; to 1000 K for argon and carbon dioxide; to 2000 K for hydrogen; and from 6 to 500 K for helium. GASP accepts any two of pressure, temperature and density as input conditions along with pressure, and either entropy or enthalpy. The properties available in any combination as output include temperature, density, pressure, entropy, enthalpy, specific heats, sonic velocity, viscosity, thermal conductivity, and surface tension. The subprogram design is modular so that the user can choose only those subroutines necessary to the calculations.

  2. Survey of Approaches to Generate Realistic Synthetic Graphs

    Energy Technology Data Exchange (ETDEWEB)

    Lim, Seung-Hwan [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Lee, Sangkeun [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Powers, Sarah S [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Shankar, Mallikarjun [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Imam, Neena [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2016-10-01

    A graph is a flexible data structure that can represent relationships between entities. As with other data analysis tasks, the use of realistic graphs is critical to obtaining valid research results. Unfortunately, using the actual ("real-world") graphs for research and new algorithm development is difficult due to the presence of sensitive information in the data or due to the scale of data. This results in practitioners developing algorithms and systems that employ synthetic graphs instead of real-world graphs. Generating realistic synthetic graphs that provide reliable statistical confidence to algorithmic analysis and system evaluation involves addressing technical hurdles in a broad set of areas. This report surveys the state of the art in approaches to generate realistic graphs that are derived from fitted graph models on real-world graphs.

  3. Étude de l'énergétique de l'air humide et des paramétrisations physiques de l'atmosphère : propriétés de l'exergie, de l'enthalpie utilisable, de l'entropie et de l'enthalpie

    OpenAIRE

    Marquet , Pascal

    2016-01-01

    This memory describes my old research activities (since 1988) about the application to atmospheric energetics of the concept of "available enthalpy", one of the form of what is called "exergy" in general thermodynamics. This memoir also describes my new research activities, started in 2008, on the study of the Third Law of thermodynamics and the corresponding absolute definition of the moist-air entropy.; Ce mémoire de HDR retrace, d'une part, les recherches engagées depuis 1988 sur les appli...

  4. Energetic studies on DNA-peptide interaction in relation to the enthalpy-entropy compensation paradox.

    Science.gov (United States)

    Yang, Robin C K; Huang, Jonathan T B; Chien, Shih-Chuan; Huang, Roy; Jeng, Kee-Ching G; Chen, Yen-Chung; Liao, Mokai; Wu, Jia-Rong; Hung, Wei-Kang; Hung, Chia-Chun; Chen, Yu-Ling; Waring, Michael J; Sheh, Leung

    2013-01-07

    This study aims to interpret the energetic basis of complex DNA-peptide interactions according to a novel allosteric interaction network approach. In common with other designed peptides, five new conjugates incorporating the XPRK or XHypRK motif (Hyp = hydroxyproline) attached to a N-methylpyrrole (Py) tract with a basic tail have been found to display cooperative binding to DNA involving multiple monodentate as well as interstrand bidentate interactions. Using quantitative DNase I footprinting it appears that allosteric communication via cooperative binding to multiple sites on complementary DNA strands corresponds to two different types of DNA-peptide interaction network. Temperature variation experiments using a dodecapeptide RY-12 show that lower temperature (25 °C) favor a circuit type of allosteric interaction network, whereas higher temperatures (31 and 37 °C) afford only a partial-circuit type of network. Circular dichroism studies show that our five peptides induce significant local conformational changes in DNA via the minor groove, with apparently dimeric binding stoichiometry. Isothermal titration calorimetry reveals that these peptides, together with another seven for comparison, are strongly exothermic upon binding to a model 13-mer DNA duplex, characterized by ΔH ranging from -14.7 to -74.4 kcal mol(-1), and also high TΔS ranging from -6.5 to -65.9 kcal mol(-1). Multiple monodentate and bidentate interactions, as well as ionic forces that mediate positive cooperativity in sequence recognition, are consistent with a dramatic decrease in entropy and a 'tightening' effect of DNA conformation. Distinctive enthalpy-entropy compensation (EEC) relationships are demonstrated for the interaction of all twelve designed peptides with DNA, affording a straight line of slope close to unity when ΔH is plotted versus TΔS, with a y-axis intercept (average ΔG) corresponding to -8.5 kcal mol(-1), while the observed ΔG ranges from -8.2 to -9.1 kcal mol(-1) for

  5. Equivalent Temperature-Enthalpy Diagram for the Study of Ejector Refrigeration Systems

    Directory of Open Access Journals (Sweden)

    Mohammed Khennich

    2014-05-01

    Full Text Available The Carnot factor versus enthalpy variation (heat diagram has been used extensively for the second law analysis of heat transfer processes. With enthalpy variation (heat as the abscissa and the Carnot factor as the ordinate the area between the curves representing the heat exchanging media on this diagram illustrates the exergy losses due to the transfer. It is also possible to draw the paths of working fluids in steady-state, steady-flow thermodynamic cycles on this diagram using the definition of “the equivalent temperature” as the ratio between the variations of enthalpy and entropy in an analyzed process. Despite the usefulness of this approach two important shortcomings should be emphasized. First, the approach is not applicable for the processes of expansion and compression particularly for the isenthalpic processes taking place in expansion valves. Second, from the point of view of rigorous thermodynamics, the proposed ratio gives the temperature dimension for the isobaric processes only. The present paper proposes to overcome these shortcomings by replacing the actual processes of expansion and compression by combinations of two thermodynamic paths: isentropic and isobaric. As a result the actual (not ideal refrigeration and power cycles can be presented on equivalent temperature versus enthalpy variation diagrams. All the exergy losses, taking place in different equipments like pumps, turbines, compressors, expansion valves, condensers and evaporators are then clearly visualized. Moreover the exergies consumed and produced in each component of these cycles are also presented. The latter give the opportunity to also analyze the exergy efficiencies of the components. The proposed diagram is finally applied for the second law analysis of an ejector based refrigeration system.

  6. Theory of competitive solvation of polymers by two solvents and entropy-enthalpy compensation in the solvation free energy upon dilution with the second solvent.

    Science.gov (United States)

    Dudowicz, Jacek; Freed, Karl F; Douglas, Jack F

    2015-06-07

    We develop a statistical mechanical lattice theory for polymer solvation by a pair of relatively low molar mass solvents that compete for binding to the polymer backbone. A theory for the equilibrium mixture of solvated polymer clusters {AiBCj} and free unassociated molecules A, B, and C is formulated in the spirit of Flory-Huggins mean-field approximation. This theoretical framework enables us to derive expressions for the boundaries for phase stability (spinodals) and other basic properties of these polymer solutions: the internal energy U, entropy S, specific heat CV, extent of solvation Φsolv, average degree of solvation 〈Nsolv〉, and second osmotic virial coefficient B2 as functions of temperature and the composition of the mixture. Our theory predicts many new phenomena, but the current paper applies the theory to describe the entropy-enthalpy compensation in the free energy of polymer solvation, a phenomenon observed for many years without theoretical explanation and with significant relevance to liquid chromatography and other polymer separation methods.

  7. The enthalpy of sublimation and thermodynamic functions of fermium

    International Nuclear Information System (INIS)

    Haire, R.G.; Gibson, J.K.

    1989-01-01

    The enthalpy of sublimation of fermium (Fm), element 100, has now been determined directly by measuring the partial pressure of Fm over alloys, for the temperature range of 642 to 905 K. The partial pressures were determined using Knudsen effusion and target collection techniques. Dilute (10 -5 --10 -7 atom %) solid alloys of Fm and mixtures of Fm and Es in both Sm and Yb solvents were studied. The presence of Es in two of the alloys allowed a direct comparison of the behavior of Fm and Es, where the latter could be used as a reference. It was possible to calculate enthalpies of sublimation and a hypothetical vapor pressure/temperature relationship for pure Fm metal by selecting Yb as the solvent most likely to form a nearly ideal alloy with Fm. From the experimental vapor pressure data, we derived average Second Law values of 33.8±3 kcal/mol and 23.5±3 cal/mol deg for the enthalpy and entropy of sublimation of Fm at 298 K. Third Law enthalpy values were also calculated using the experimental partial pressure data and entropies estimated from derived free energy functions and heat capacities for the solid and gaseous forms of Fm. The average Third Law values (34.8 kcal/mol and 25.1 cal/mol deg, respectively, at 298 K) are in agreement with those obtained via the Second Law. These results establish that Fm, like Es (element 99), is a divalent metal. The finding that Fm metal is the second divalent actinide element experimentally establishes the trend towards metallic divalency expected in the second half of the actinide series

  8. Black hole enthalpy and an entropy inequality for the thermodynamic volume

    International Nuclear Information System (INIS)

    Cvetic, M.; Gibbons, G. W.; Kubiznak, D.; Pope, C. N.

    2011-01-01

    In a theory where the cosmological constant Λ or the gauge coupling constant g arises as the vacuum expectation value, its variation should be included in the first law of thermodynamics for black holes. This becomes dE=TdS+Ω i dJ i +Φ α dQ α +ΘdΛ, where E is now the enthalpy of the spacetime, and Θ, the thermodynamic conjugate of Λ, is proportional to an effective volume V=-(16πΘ/D-2)''inside the event horizon.'' Here we calculate Θ and V for a wide variety of D-dimensional charged rotating asymptotically anti-de Sitter (AdS) black hole spacetimes, using the first law or the Smarr relation. We compare our expressions with those obtained by implementing a suggestion of Kastor, Ray, and Traschen, involving Komar integrals and Killing potentials, which we construct from conformal Killing-Yano tensors. We conjecture that the volume V and the horizon area A satisfy the inequality R≡ ((D-1)V/A D-2 ) 1/(D-1) (A D-2 /A) 1/(D-2) ≥1, where A D-2 is the volume of the unit (D-2) sphere, and we show that this is obeyed for a wide variety of black holes, and saturated for Schwarzschild-AdS. Intriguingly, this inequality is the ''inverse'' of the isoperimetric inequality for a volume V in Euclidean (D-1) space bounded by a surface of area A, for which R≤1. Our conjectured reverse isoperimetric inequality can be interpreted as the statement that the entropy inside a horizon of a given ''volume''V is maximized for Schwarzschild-AdS. The thermodynamic definition of V requires a cosmological constant (or gauge coupling constant). However, except in seven dimensions, a smooth limit exists where Λ or g goes to zero, providing a definition of V even for asymptotically flat black holes.

  9. Entropy In the Universe: A New Approach

    Directory of Open Access Journals (Sweden)

    Antonio Alfonso-Faus

    2000-09-01

    Full Text Available Abstract: We propose a new definition of entropy for any mass m, based on gravitation and through the concept of a gravitational cross section. It turns out to be proportional to mass, and therefore extensive, and to the age of the Universe. It is a Machian approach. It is also the number of gravity quanta the mass has emitted through its age. The entropy of the Uni-verse is so determined and the cosmological entropy problem solved.

  10. Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds and Ionic Liquids. Sublimation, Vaporization, and Fusion Enthalpies from 1880 to 2015. Part 2. C11-C192

    Science.gov (United States)

    Acree, William; Chickos, James S.

    2017-03-01

    The second part of this compendium concludes with a collection of phase change enthalpies of organic molecules inclusive of C11-C192 reported over the period 1880-2015. Also included are phase change enthalpies including fusion, vaporization, and sublimation enthalpies for organometallic, ionic liquids, and a few inorganic compounds. Paper I of this compendium, published separately, includes organic compounds from C1 to C10 and describes a group additivity method for evaluating solid, liquid, and gas phase heat capacities as well as temperature adjustments of phase changes. Paper II of this compendium also includes an updated version of a group additivity method for evaluating total phase change entropies which together with the fusion temperature can be useful in estimating total phase change enthalpies. Other uses include application in identifying potential substances that either form liquid or plastic crystals or exhibit additional phase changes such as undetected solid-solid transitions or behave anisotropically in the liquid state.

  11. Association of Finite-Time Thermodynamics and a Bond-Graph Approach for Modeling an Endoreversible Heat Engine

    Directory of Open Access Journals (Sweden)

    Michel Feidt

    2012-03-01

    Full Text Available In recent decades, the approach known as Finite-Time Thermodynamics has provided a fruitful theoretical framework for the optimization of heat engines operating between a heat source (at temperature and a heat sink (at temperature . The aim of this paper is to propose a more complete approach based on the association of Finite-Time Thermodynamics and the Bond-Graph approach for modeling endoreversible heat engines. This approach makes it possible for example to find in a simple way the characteristics of the optimal operating point at which the maximum mechanical power of the endoreversible heat engine is obtained with entropy flow rate as control variable. Furthermore it provides the analytical expressions of the optimal operating point of an irreversible heat engine where the energy conversion is accompanied by irreversibilities related to internal heat transfer and heat dissipation phenomena. This original approach, applied to an analysis of the performance of a thermoelectric generator, will be the object of a future publication.

  12. High-temperature enthalpies of plutonium monocarbide and plutonium sesquicarbide

    International Nuclear Information System (INIS)

    Oetting, F.L.

    1979-01-01

    The high-temperature enthalpies of plutonium monocarbide and plutonium sesquicarbide have been determined with a copper-block calorimeter of the isoperibol type. The experimental enthalpy data, which was measured relative to 298 K, covered the temperature range from 400 to 1500 K. The calculation of the temperature rise of the calorimeter takes into account the added heat evolution from the radioactive decay of the plutonium samples. These enthalpy results, combined with the heat capacity and entropy of the respective carbide at 298 K available from the literature, has made it possible to generate tables of thermodynamic functions for the plutonium carbides. The behavior of the heat capacity of both of the plutonium carbides, i.e., a relatively steep increase in the heat capacity as the temperature increases, may be attributed to a premelting effect with the formation of vacancies within the crystal lattice although a theoretical treatment of this phenomenon is not given

  13. Modified solution calorimetry approach for determination of vaporization and sublimation enthalpies of branched-chain aliphatic and alkyl aromatic compounds at T = 298.15 K

    International Nuclear Information System (INIS)

    Varfolomeev, Mikhail A.; Novikov, Vladimir B.; Nagrimanov, Ruslan N.; Solomonov, Boris N.

    2015-01-01

    Highlights: • Solution enthalpies of 18 branching-chain alkyl aromatic and aliphatic compounds in cyclohexane were measured. • Group contributions to the enthalpy of solvation due to branching and substitution in carbon chain were evaluated. • Modified solution calorimetry based approach for determination of vaporization/sublimation enthalpies was proposed. • This approach provides vaporization/sublimation enthalpies directly at T = 298.15 K. • Vaporization/sublimation enthalpies of 35 branched-chain alkyl aromatic and aliphatic compounds were determined. - Abstract: The enthalpies of solution, solvation and vaporization/sublimation are interrelated values combined in the simplest thermodynamic circle. Hence, experimental determination of vaporization/sublimation enthalpy can be substituted by experimentally simpler determination of solution enthalpy when solvation enthalpy is known. Previously it was found that solvation enthalpies of a wide range of unbranched aliphatic and aromatic solutes in saturated hydrocarbons are in good linear correlation with their molar refraction values. This allows to estimate the vaporization/sublimation enthalpy of any unbranched organic compound from its solution enthalpy in saturated hydrocarbon and molar refraction. In the present work this approach was modified for determination of vaporization/sublimation enthalpy of branched-chain alkyl aromatic and aliphatic compounds. Group contributions to the enthalpy of solvation due to the branching of carbon chain were evaluated. Enthalpies of solution at infinite dilution of 18 branched-chain aliphatic and alkyl aromatic compounds were measured at T = 298.15 K. Vaporization/sublimation enthalpies for 35 branched aliphatic and alkyl aromatic compounds were determined by using modified solution calorimetry approach. These values are in good agreement with available literature data on vaporization/sublimation enthalpies obtained by conventional methods.

  14. A Hybrid Approach to Processing Big Data Graphs on Memory-Restricted Systems

    KAUST Repository

    Harshvardhan,

    2015-05-01

    With the advent of big-data, processing large graphs quickly has become increasingly important. Most existing approaches either utilize in-memory processing techniques that can only process graphs that fit completely in RAM, or disk-based techniques that sacrifice performance. In this work, we propose a novel RAM-Disk hybrid approach to graph processing that can scale well from a single shared-memory node to large distributed-memory systems. It works by partitioning the graph into sub graphs that fit in RAM and uses a paging-like technique to load sub graphs. We show that without modifying the algorithms, this approach can scale from small memory-constrained systems (such as tablets) to large-scale distributed machines with 16, 000+ cores.

  15. Determination of the free enthalpies of formation of borosilicate glasses

    International Nuclear Information System (INIS)

    Linard, Y.

    2000-01-01

    This work contributes to the study of the thermochemical properties of nuclear waste glasses. Results are used to discuss mechanisms and parameters integrated in alteration models of conditioning materials. Glass is a disordered material defined thermodynamically as a non-equilibrium state. Taking into account one order parameter to characterise its configurational state, the metastable equilibrium for the glass was considered and the main thermochemical properties were determined. Calorimetric techniques were used to measure heat capacities and formation enthalpies of borosilicate glasses (from 3 to 8 constitutive oxides). Formation Entropies were measured too, using the entropy theory of relaxation processes proposed by Adam and Gibbs (1965). The configurational entropy contribution were determined from viscosity measurements. This set of data has allowed the calculation of Gibb's free energies of dissolution of glasses in pure water. By comparison with leaching experiments, it has been demonstrated that the decreasing of the dissolution rate at high reaction progress cannot be associated to the approach of an equilibrium between the sound glass and the aqueous solution. The composition changes of the reaction area at the glass surface need to be considered too. To achieve a complete description of the thermodynamic stability, the equilibrium between hydrated de-alkalinized glass and/or the gel layer with the aqueous solution should also be evaluated. (author)

  16. Spectroscopic investigation of the effect of salt on binding of tartrazine with two homologous serum albumins: quantification by use of the Debye-Hückel limiting law and observation of enthalpy-entropy compensation.

    Science.gov (United States)

    Bolel, Priyanka; Datta, Shubhashis; Mahapatra, Niharendu; Halder, Mintu

    2012-08-30

    Formation of ion pair between charged molecule and protein can lead to interesting biochemical phenomena. We report the evolution of thermodynamics of the binding of tartrazine, a negatively charged azo colorant, and serum albumins with salt. The dye binds predominantly electrostatically in low buffer strengths; however, on increasing salt concentration, affinity decreases considerably. The calculated thermodynamic parameters in high salt indicate manifestation of nonelectrostatic interactions, namely, van der Waals force and hydrogen bonding. Site-marker competitive binding studies and docking simulations indicate that the dye binds with HSA in the warfarin site and with BSA at the interface of warfarin and ibuprofen binding sites. The docked poses indicate nearby amino acid positive side chains, which are possibly responsible for electrostatic interaction. Using the Debye-Hückel interionic attraction theory for binding equilibria, it is shown that, for electrostatic binding the calculated free energy change increases linearly with square root of ionic strength. Also UV-vis, fluorescence, CD data indicate a decrease of interaction with salt concentration. This study quantitatively relates how ionic strength modulates the strength of the protein-ligand electrostatic interaction. The binding enthalpy and entropy have been found to compensate one another. The enthalpy-entropy compensation (EEC), general property of weak intermolecular interactions, has been discussed.

  17. A New Simple Approach for Entropy and Carnot Theorem

    International Nuclear Information System (INIS)

    Veliev, E. V.

    2004-01-01

    Entropy and Carnot theorem occupy central place in the typical Thermodynamics courses at the university level. In this work, we suggest a new simple approach for introducing the concept of entropy. Using simple procedure in TV plane, we proved that for reversible processes ∫dQ/T=0 and it is sufficient to define entropy. And also, using reversible processes in TS plane, we give an alternative simple proof for Carnot theorem

  18. The graph representation approach to topological field theory in 2 + 1 dimensions

    International Nuclear Information System (INIS)

    Martin, S.P.

    1991-02-01

    An alternative definition of topological quantum field theory in 2+1 dimensions is discussed. The fundamental objects in this approach are not gauge fields as in the usual approach, but non-local observables associated with graphs. The classical theory of graphs is defined by postulating a simple diagrammatic rule for computing the Poisson bracket of any two graphs. The theory is quantized by exhibiting a quantum deformation of the classical Poisson bracket algebra, which is realized as a commutator algebra on a Hilbert space of states. The wavefunctions in this ''graph representation'' approach are functionals on an appropriate set of graphs. This is in contrast to the usual ''connection representation'' approach in which the theory is defined in terms of a gauge field and the wavefunctions are functionals on the space of flat spatial connections modulo gauge transformations

  19. On the Conditional Entropy of Wireless Networks

    DEFF Research Database (Denmark)

    Coon, Justin P.; Badiu, Mihai Alin; Gündüz, Deniz

    2018-01-01

    The characterization of topological uncertainty in wireless networks using the formalism of graph entropy has received interest in the spatial networks community. In this paper, we develop lower bounds on the entropy of a wireless network by conditioning on potential network observables. Two appr...... a homogeneous binomial point process in this work) and the network topology....

  20. Subleading contributions to the black hole entropy in the brick wall approach

    International Nuclear Information System (INIS)

    Sarkar, Sudipta; Shankaranarayanan, S.; Sriramkumar, L.

    2008-01-01

    The brick wall model is a semiclassical approach to understand the microscopic origin of black hole entropy. In this approach, the black hole geometry is assumed to be a fixed classical background on which matter fields propagate, and the entropy of black holes supposedly arises due to the canonical entropy of matter fields outside the black hole event horizon, evaluated at the Hawking temperature. Apart from certain lower dimensional cases, the density of states of the matter fields around black holes cannot be evaluated exactly. As a result, often, in the brick wall model, the density of states and the resulting canonical entropy of the matter fields are evaluated at the leading order (in terms of (ℎ/2π)) in the WKB approximation. The success of the approach is reflected by the fact that the Bekenstein-Hawking area law - viz. that the entropy of black holes is equal to one-quarter the area of their event horizon, say, A H - has been recovered using this model in a variety of black hole spacetimes. In this work, we compute the canonical entropy of a quantum scalar field around static and spherically symmetric black holes through the brick wall approach at the higher orders (in fact, up to the sixth order in (ℎ/2π)) in the WKB approximation. We explicitly show that the brick wall model generally predicts corrections to the Bekenstein-Hawking entropy in all spacetime dimensions. In four dimensions, we find that the corrections to the Bekenstein-Hawking entropy are of the form [A H n logA H ], while, in six dimensions, the corrections behave as [A H m +A H n logA H ], where (m,n)<1. We compare our results with the corrections to the Bekenstein-Hawking entropy that have been obtained through the other approaches in the literature, and discuss the implications.

  1. A hierarchical approach to reducing communication in parallel graph algorithms

    KAUST Repository

    Harshvardhan,

    2015-01-01

    Large-scale graph computing has become critical due to the ever-increasing size of data. However, distributed graph computations are limited in their scalability and performance due to the heavy communication inherent in such computations. This is exacerbated in scale-free networks, such as social and web graphs, which contain hub vertices that have large degrees and therefore send a large number of messages over the network. Furthermore, many graph algorithms and computations send the same data to each of the neighbors of a vertex. Our proposed approach recognizes this, and reduces communication performed by the algorithm without change to user-code, through a hierarchical machine model imposed upon the input graph. The hierarchical model takes advantage of locale information of the neighboring vertices to reduce communication, both in message volume and total number of bytes sent. It is also able to better exploit the machine hierarchy to further reduce the communication costs, by aggregating traffic between different levels of the machine hierarchy. Results of an implementation in the STAPL GL shows improved scalability and performance over the traditional level-synchronous approach, with 2.5 × - 8× improvement for a variety of graph algorithms at 12, 000+ cores.

  2. TrajGraph: A Graph-Based Visual Analytics Approach to Studying Urban Network Centralities Using Taxi Trajectory Data.

    Science.gov (United States)

    Huang, Xiaoke; Zhao, Ye; Yang, Jing; Zhang, Chong; Ma, Chao; Ye, Xinyue

    2016-01-01

    We propose TrajGraph, a new visual analytics method, for studying urban mobility patterns by integrating graph modeling and visual analysis with taxi trajectory data. A special graph is created to store and manifest real traffic information recorded by taxi trajectories over city streets. It conveys urban transportation dynamics which can be discovered by applying graph analysis algorithms. To support interactive, multiscale visual analytics, a graph partitioning algorithm is applied to create region-level graphs which have smaller size than the original street-level graph. Graph centralities, including Pagerank and betweenness, are computed to characterize the time-varying importance of different urban regions. The centralities are visualized by three coordinated views including a node-link graph view, a map view and a temporal information view. Users can interactively examine the importance of streets to discover and assess city traffic patterns. We have implemented a fully working prototype of this approach and evaluated it using massive taxi trajectories of Shenzhen, China. TrajGraph's capability in revealing the importance of city streets was evaluated by comparing the calculated centralities with the subjective evaluations from a group of drivers in Shenzhen. Feedback from a domain expert was collected. The effectiveness of the visual interface was evaluated through a formal user study. We also present several examples and a case study to demonstrate the usefulness of TrajGraph in urban transportation analysis.

  3. Experimental standard molar enthalpies of formation of some methylbenzenediol isomers

    International Nuclear Information System (INIS)

    Ribeiro da Silva, Manuel A.V.; Lobo Ferreira, Ana I.M.C.

    2009-01-01

    The present work is part of a research program on the energetics of formation of alkyl substituted benzenediols, aiming the study of the enthalpic effect of the introduction of methyl substituents into benzenediols. In this work we present the results of the thermochemical research on 2-methylresorcinol, 3-methylresorcinol, 4-methylresorcinol, and methylhydroquinone. The standard (p 0 =0.1MPa) molar enthalpies of formation, in the crystalline phase, at T = 298.15 K, of the compounds mentioned above were derived from their standard massic energies of combustion, measured by static-bomb combustion calorimetry, while the standard molar enthalpies of sublimation of those compounds were obtained by the temperature dependence of their vapour pressures determined by the Knudsen effusion technique. From experimental values, the standard molar enthalpies of formation of the studied methylbenzenediols in the gaseous phase, at T = 298.15 K were then derived. The results are interpreted in terms of structural contributions to the energetics of the substituted benzenediols and compared with the same parameters estimated from the Cox Scheme. Moreover, the standard (p 0 =0.1MPa) molar enthalpies, entropies, and Gibbs energies of sublimation, at T = 298.15 K, were derived for the four isomers of methylbenzenediols.

  4. Enthalpies of fusion and enthalpies of solvation of aromatic hydrocarbons derivatives: Estimation of sublimation enthalpies at 298.15 K

    Energy Technology Data Exchange (ETDEWEB)

    Solomonov, Boris N., E-mail: boris.solomonov@kpfu.ru; Nagrimanov, Ruslan N.; Varfolomeev, Mikhail A.; Buzyurov, Aleksey V.; Mukhametzyanov, Timur A.

    2016-03-20

    Graphical abstract: - Highlights: • Solution enthalpies of aromatic hydrocarbons derivatives (ArHD) were measured at 298.15 K. • Solution enthalpies of ArHD in benzene at 298.15 K are equal to their fusion enthalpy at melting point. • Sublimation enthalpies of 80 ArHD were calculated as a sum of fusion and solvation enthalpies. • Obtained sublimation enthalpies are in good agreement with the recommended literature data. - Abstract: Enthalpy of sublimation of solid compound can be found using the values of solution enthalpy and solvation enthalpy in any solvent. In this work enthalpies of solution at infinite dilution of a number of aromatic hydrocarbons derivatives in benzene were measured at 298.15 K. Comparison between experimental and literature solution enthalpies in benzene at 298.15 K and fusion enthalpies at melting temperature of aromatic hydrocarbon derivatives showed, that these values are approximately equal. Thereby, fusion enthalpies at melting temperature can be used instead of their solution enthalpies in benzene at 298.15 K for calculation of sublimation enthalpies at 298.15 K. Solvation enthalpies in benzene at 298.15 K required for this procedure were calculated using group additivity scheme. The sublimation enthalpies of 80 aromatic hydrocarbons derivatives at 298.15 K were evaluated as a difference between fusion enthalpies at melting temperature and solvation enthalpies in benzene at 298.15 K. Obtained in this work values of sublimation enthalpy at 298.15 K for studied compounds were in a good agreement with available literature data.

  5. Graph anomalies in cyber communications

    Energy Technology Data Exchange (ETDEWEB)

    Vander Wiel, Scott A [Los Alamos National Laboratory; Storlie, Curtis B [Los Alamos National Laboratory; Sandine, Gary [Los Alamos National Laboratory; Hagberg, Aric A [Los Alamos National Laboratory; Fisk, Michael [Los Alamos National Laboratory

    2011-01-11

    Enterprises monitor cyber traffic for viruses, intruders and stolen information. Detection methods look for known signatures of malicious traffic or search for anomalies with respect to a nominal reference model. Traditional anomaly detection focuses on aggregate traffic at central nodes or on user-level monitoring. More recently, however, traffic is being viewed more holistically as a dynamic communication graph. Attention to the graph nature of the traffic has expanded the types of anomalies that are being sought. We give an overview of several cyber data streams collected at Los Alamos National Laboratory and discuss current work in modeling the graph dynamics of traffic over the network. We consider global properties and local properties within the communication graph. A method for monitoring relative entropy on multiple correlated properties is discussed in detail.

  6. Tailored Random Graph Ensembles

    International Nuclear Information System (INIS)

    Roberts, E S; Annibale, A; Coolen, A C C

    2013-01-01

    Tailored graph ensembles are a developing bridge between biological networks and statistical mechanics. The aim is to use this concept to generate a suite of rigorous tools that can be used to quantify and compare the topology of cellular signalling networks, such as protein-protein interaction networks and gene regulation networks. We calculate exact and explicit formulae for the leading orders in the system size of the Shannon entropies of random graph ensembles constrained with degree distribution and degree-degree correlation. We also construct an ergodic detailed balance Markov chain with non-trivial acceptance probabilities which converges to a strictly uniform measure and is based on edge swaps that conserve all degrees. The acceptance probabilities can be generalized to define Markov chains that target any alternative desired measure on the space of directed or undirected graphs, in order to generate graphs with more sophisticated topological features.

  7. Replica methods for loopy sparse random graphs

    International Nuclear Information System (INIS)

    Coolen, ACC

    2016-01-01

    I report on the development of a novel statistical mechanical formalism for the analysis of random graphs with many short loops, and processes on such graphs. The graphs are defined via maximum entropy ensembles, in which both the degrees (via hard constraints) and the adjacency matrix spectrum (via a soft constraint) are prescribed. The sum over graphs can be done analytically, using a replica formalism with complex replica dimensions. All known results for tree-like graphs are recovered in a suitable limit. For loopy graphs, the emerging theory has an appealing and intuitive structure, suggests how message passing algorithms should be adapted, and what is the structure of theories describing spin systems on loopy architectures. However, the formalism is still largely untested, and may require further adjustment and refinement. (paper)

  8. Entropy based fingerprint for local crystalline order

    Science.gov (United States)

    Piaggi, Pablo M.; Parrinello, Michele

    2017-09-01

    We introduce a new fingerprint that allows distinguishing between liquid-like and solid-like atomic environments. This fingerprint is based on an approximate expression for the entropy projected on individual atoms. When combined with local enthalpy, this fingerprint acquires an even finer resolution and it is capable of discriminating between different crystal structures.

  9. Entropy, related thermodynamic properties, and structure of methylisocyanate

    International Nuclear Information System (INIS)

    Davis, Phil S.; Kilpatrick, John E.

    2013-01-01

    Highlights: ► The thermodynamic properties of methylisocyanate have been determined by isothermal calorimetry from 15 to 298.15 K. ► The third law entropy has been compared with the entropy calculated by statistical thermodynamics. ► The comparisons are consistent with selected proposed molecular structures and vibrational frequencies. -- Abstract: The entropy and related thermodynamic properties of methylisocyanate, CH 3 NCO, have been determined by isothermal calorimetry. The entropy in the ideal gas state at 298.15 K and 1 atmosphere is S m o = 284.3 ± 0.6 J/K · mol. Other thermodynamic properties determined include: the heat capacity from 15 to 300 K, the temperature of fusion (T fus = 178.461 ± 0.024 K), the enthalpy of fusion (ΔH fus = 7455.2 ± 14.0 J/mol), the enthalpy of vaporization at 298.15 K (ΔH vap = 28768 ± 54 J/mol), and the vapor pressure from fusion to 300 K. Using statistical thermodynamics, the entropy in this same state has been calculated for various assumed structures for methylisocyante which have been proposed based on several spectroscopic and ab initio results. Comparisons between the experimental and calculated entropy have led to the following conclusions concerning historical differences among problematic structural properties: (1) The CNC/CNO angles can have the paired values of 140/180° or 135/173° respectively. It is not possible to distinguish between the two by this thermodynamic analysis. (2) The methyl group functions as a free rotor or near free rotor against the NCO rigid frame. The barrier to internal rotation is less than 2100 J/mol. (3) The CNC vibrational bending frequency is consistent with the more recently observed assignments at 165 and 172 cm −1 with some degree of anharmonicity or with a pure harmonic at about 158 cm −1

  10. ARTICLE Robust Diagnosis of Mechatronics System by Bond Graph Approach

    Directory of Open Access Journals (Sweden)

    Abderrahmene Sellami

    2018-03-01

    Full Text Available This article presents design of a robust diagnostic system based on bond graph model for a mechatronic system. Mechatronics is the synergistic and systemic combination of mechanics, electronics and computer science. The design of a mechatronic system modeled by the bond graph model becomes easier and more generous. The bond graph tool is a unified graphical language for all areas of engineering sciences and confirmed as a structured approach to modeling and simulation of multidisciplinary systems.

  11. A Hybrid Approach to Processing Big Data Graphs on Memory-Restricted Systems

    KAUST Repository

    Harshvardhan,; West, Brandon; Fidel, Adam; Amato, Nancy M.; Rauchwerger, Lawrence

    2015-01-01

    that sacrifice performance. In this work, we propose a novel RAM-Disk hybrid approach to graph processing that can scale well from a single shared-memory node to large distributed-memory systems. It works by partitioning the graph into sub graphs that fit in RAM

  12. Tailored graph ensembles as proxies or null models for real networks II: results on directed graphs

    International Nuclear Information System (INIS)

    Roberts, E S; Coolen, A C C; Schlitt, T

    2011-01-01

    We generate new mathematical tools with which to quantify the macroscopic topological structure of large directed networks. This is achieved via a statistical mechanical analysis of constrained maximum entropy ensembles of directed random graphs with prescribed joint distributions for in- and out-degrees and prescribed degree-degree correlation functions. We calculate exact and explicit formulae for the leading orders in the system size of the Shannon entropies and complexities of these ensembles, and for information-theoretic distances. The results are applied to data on gene regulation networks.

  13. Entropy, neutro-entropy and anti-entropy for neutrosophic information

    OpenAIRE

    Vasile Patrascu

    2017-01-01

    This approach presents a multi-valued representation of the neutrosophic information. It highlights the link between the bifuzzy information and neutrosophic one. The constructed deca-valued structure shows the neutrosophic information complexity. This deca-valued structure led to construction of two new concepts for the neutrosophic information: neutro-entropy and anti-entropy. These two concepts are added to the two existing: entropy and non-entropy. Thus, we obtained the following triad: e...

  14. Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique

    International Nuclear Information System (INIS)

    Goldfarb, Jillian L.; Suuberg, Eric M.

    2010-01-01

    The vapor pressures of seven heteroatom-containing cyclic aromatic hydrocarbons, ranging in molecular weight from (168.19 to 208.21) g . mol -1 were measured over the temperature range of (301 to 486) K using the isothermal Knudsen effusion technique. The compounds measured include: anthraquinone, 9-fluorenone, 9-fluorenone oxime, phenoxazine, phenoxathiin, and 9H-pyrido[3,4-b]indole. These solid-state sublimation measurements provided values that are compared to vapor pressures of parent aromatic compounds (anthracene and fluorene) and to others with substituent groups in order to examine the effects of alcohol, ketone, pyridine, and pyrrole functionality on this property. The enthalpies and entropies of sublimation for each compound were determined from the Clausius-Clapeyron equation. Though there is no consistent trend in terms of the effects of substitutions on changes in the enthalpy or entropy of sublimation, we note that the prevalence of enthalpic or entropic driving forces on vapor pressure depend on molecule-specific factors and not merely molecular weight of the substituents.

  15. Thermochemical Properties Enthalpy, Entropy, and Heat Capacity of C1-C4 Fluorinated Hydrocarbons: Fluorocarbon Group Additivity.

    Science.gov (United States)

    Wang, Heng; Castillo, Álvaro; Bozzelli, Joseph W

    2015-07-23

    Enthalpies of formation for 14 C2–C4 fluorinated hydrocarbons were calculated with nine popular ab initio and density functional theory methods: B3LYP, CBS-QB3, CBS-APNO, M06, M06-2X, ωB97X, G4, G4(MP2)-6X, and W1U via several series of isodesmic reactions. The recommended ideal gas phase ΔHf298° (kcal mol(–1)) values calculated in this study are the following: −65.4 for CH3CH2F; −70.2 for CH3CH2CH2F; −75.3 for CH3CHFCH3; −75.2 for CH3CH2CH2CH2F; −80.3 for CH3CHFCH2CH3; −108.1 for CH2F2; −120.9 for CH3CHF2; −125.8 for CH3CH2CHF2; −133.3 for CH3CF2CH3; −166.7 for CHF3; −180.5 for CH3CF3; −185.5 for CH3CH2CF3; −223.2 for CF4; and −85.8 for (CH3)3CF. Entropies (S298° in cal mol(–1) K(–1)) were estimated using B3LYP/6-31+G(d,p) computed frequencies and geometries. Rotational barriers were determined and hindered internal rotational contributions for S298°, and Cp(T) were calculated using the rigid rotor harmonic oscillator approximation, with direct integration over energy levels of the intramolecular rotation potential energy curve. Thermochemical properties for the fluorinated carbon groups C/C/F/H2, C/C2/F/H, C/C/F2/H, C/C2/F2, and C/C/F3 were derived from the above target fluorocarbons. Previously published enthalpies and groups for 1,2-difluoroethane, 1,1,2-trifluoroethane, 1,1,2,2-tetrafluoroethane, 1,1,1,2-tetrafluoroethane, 1,1,1,2,2-pentafluoroethane, 2-fluoro-2-methylpropane that were previously determined via work reaction schemes are revised using updated reference species values. Standard deviations are compared for the calculation methods.

  16. The Contribution of the Activation Entropy to the Gas-Phase Stability of Modified Nucleic Acid Duplexes

    Science.gov (United States)

    Hari, Yvonne; Dugovič, Branislav; Istrate, Alena; Fignolé, Annabel; Leumann, Christian J.; Schürch, Stefan

    2016-07-01

    Tricyclo-DNA (tcDNA) is a sugar-modified analogue of DNA currently tested for the treatment of Duchenne muscular dystrophy in an antisense approach. Tandem mass spectrometry plays a key role in modern medical diagnostics and has become a widespread technique for the structure elucidation and quantification of antisense oligonucleotides. Herein, mechanistic aspects of the fragmentation of tcDNA are discussed, which lay the basis for reliable sequencing and quantification of the antisense oligonucleotide. Excellent selectivity of tcDNA for complementary RNA is demonstrated in direct competition experiments. Moreover, the kinetic stability and fragmentation pattern of matched and mismatched tcDNA heteroduplexes were investigated and compared with non-modified DNA and RNA duplexes. Although the separation of the constituting strands is the entropy-favored fragmentation pathway of all nucleic acid duplexes, it was found to be only a minor pathway of tcDNA duplexes. The modified hybrid duplexes preferentially undergo neutral base loss and backbone cleavage. This difference is due to the low activation entropy for the strand dissociation of modified duplexes that arises from the conformational constraint of the tc-sugar-moiety. The low activation entropy results in a relatively high free activation enthalpy for the dissociation comparable to the free activation enthalpy of the alternative reaction pathway, the release of a nucleobase. The gas-phase behavior of tcDNA duplexes illustrates the impact of the activation entropy on the fragmentation kinetics and suggests that tandem mass spectrometric experiments are not suited to determine the relative stability of different types of nucleic acid duplexes.

  17. Connections between classical and parametric network entropies.

    Directory of Open Access Journals (Sweden)

    Matthias Dehmer

    Full Text Available This paper explores relationships between classical and parametric measures of graph (or network complexity. Classical measures are based on vertex decompositions induced by equivalence relations. Parametric measures, on the other hand, are constructed by using information functions to assign probabilities to the vertices. The inequalities established in this paper relating classical and parametric measures lay a foundation for systematic classification of entropy-based measures of graph complexity.

  18. Study of the enthalpy-entropy mechanism from water sorption of orange seeds (C. sinensis cv. Brazilian for the use of agro-industrial residues as a possible source of vegetable oil production

    Directory of Open Access Journals (Sweden)

    Daniele Penteado Rosa

    2013-02-01

    Full Text Available Orange seeds are a promising agroindustry-waste which can be implemented in the extraction and production of vegetable oil. The relationship between moisture content and water activity provides useful information for the processing and storage of this waste item. The aim of this study was to determine the mechanism of water sorption enthalpy-entropy of orange seeds (C. sinensis cv. Brazilians according to the moisture content. Therefore, desorption isotherms were determined at five different temperature (30, 40, 50, 60, and 70 ºC under a wide range of moisture content (0.005-0.057 kg kg-1 d.b. and water activity (0.02-0.756. Theoretical and empirical models were used for modeling the desorption isotherms. An analytical solution of the Clausius-Clapeyron equation was proposed to compute the isosteric heat of sorption, the differential entropy, and Gibbs free energy using the Oswin model when the effect of temperature on the hygroscopic equilibrium was considered.

  19. Engineering system dynamics a unified graph-centered approach

    CERN Document Server

    Brown, Forbes T

    2006-01-01

    For today's students, learning to model the dynamics of complex systems is increasingly important across nearly all engineering disciplines. First published in 2001, Forbes T. Brown's Engineering System Dynamics: A Unified Graph-Centered Approach introduced students to a unique and highly successful approach to modeling system dynamics using bond graphs. Updated with nearly one-third new material, this second edition expands this approach to an even broader range of topics. What's New in the Second Edition? In addition to new material, this edition was restructured to build students' competence in traditional linear mathematical methods before they have gone too far into the modeling that still plays a pivotal role. New topics include magnetic circuits and motors including simulation with magnetic hysteresis; extensive new material on the modeling, analysis, and simulation of distributed-parameter systems; kinetic energy in thermodynamic systems; and Lagrangian and Hamiltonian methods. MATLAB(R) figures promi...

  20. Entropy-Based Algorithm for Supply-Chain Complexity Assessment

    Directory of Open Access Journals (Sweden)

    Boris Kriheli

    2018-03-01

    Full Text Available This paper considers a graph model of hierarchical supply chains. The goal is to measure the complexity of links between different components of the chain, for instance, between the principal equipment manufacturer (a root node and its suppliers (preceding supply nodes. The information entropy is used to serve as a measure of knowledge about the complexity of shortages and pitfalls in relationship between the supply chain components under uncertainty. The concept of conditional (relative entropy is introduced which is a generalization of the conventional (non-relative entropy. An entropy-based algorithm providing efficient assessment of the supply chain complexity as a function of the SC size is developed.

  1. MetricForensics: A Multi-Level Approach for Mining Volatile Graphs

    Energy Technology Data Exchange (ETDEWEB)

    Henderson, Keith [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Eliassi-Rad, Tina [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Faloutsos, Christos [Carnegie Mellon Univ., Pittsburgh, PA (United States); Akoglu, Leman [Carnegie Mellon Univ., Pittsburgh, PA (United States); Li, Lei [Carnegie Mellon Univ., Pittsburgh, PA (United States); Maruhashi, Koji [Fujitsu Laboratories Ltd., Kanagawa (Japan); Prakash, B. Aditya [Carnegie Mellon Univ., Pittsburgh, PA (United States); Tong, H [Carnegie Mellon Univ., Pittsburgh, PA (United States)

    2010-02-08

    Advances in data collection and storage capacity have made it increasingly possible to collect highly volatile graph data for analysis. Existing graph analysis techniques are not appropriate for such data, especially in cases where streaming or near-real-time results are required. An example that has drawn significant research interest is the cyber-security domain, where internet communication traces are collected and real-time discovery of events, behaviors, patterns and anomalies is desired. We propose MetricForensics, a scalable framework for analysis of volatile graphs. MetricForensics combines a multi-level “drill down" approach, a collection of user-selected graph metrics and a collection of analysis techniques. At each successive level, more sophisticated metrics are computed and the graph is viewed at a finer temporal resolution. In this way, MetricForensics scales to highly volatile graphs by only allocating resources for computationally expensive analysis when an interesting event is discovered at a coarser resolution first. We test MetricForensics on three real-world graphs: an enterprise IP trace, a trace of legitimate and malicious network traffic from a research institution, and the MIT Reality Mining proximity sensor data. Our largest graph has »3M vertices and »32M edges, spanning 4:5 days. The results demonstrate the scalability and capability of MetricForensics in analyzing volatile graphs; and highlight four novel phenomena in such graphs: elbows, broken correlations, prolonged spikes, and strange stars.

  2. Enthalpy-entropy compensation based on isotherms of mango Compensação entalpia-entropia baseada nas isotermas de mango

    Directory of Open Access Journals (Sweden)

    Javier Telis-Romero

    2005-06-01

    Full Text Available Moisture equilibrium data of mango pulp were determined using the static gravimetric method. Adsorption and desorption isotherms were obtained in the range of 30-70 ºC, to water activities (a w from 0.02 to 0.97. The application of the GAB model to the experimental results, using direct nonlinear regression analysis, provided agreement between experimental and calculated values. The net isosteric heat of sorption was estimated from equilibrium sorption data, using the Clausius-Clapeyron equation. Isosteric heats of sorption were found to increase with increasing temperature and could be well adjusted by an exponential relationship. The enthalpy-entropy compensation theory was applied to sorption isotherms and plots of deltaH versus deltaS provided the isokinetic temperatures, indicating an enthalpy controlled sorption process.Dados de equilíbrio da umidade da polpa de manga foram determinados utilizando-se o método estático gravimétrico. As isotermas de adsorção e dessorção foram obtidas na faixa de 30-70 ºC e as atividades de água (a w de 0,02 a 0,97. A utilização do modelo de GAB nos resultados experimentais, através da análise de regressão não linear, proporcionou um bom ajuste entre os dados experimentais e os valores calculados. O calor isostérico de sorção foi estimado a partir dos dados de equilíbrio de sorção, utilizando-se a equação de Clausius-Clayperon. Notou-se que os calores isostéricos de sorção crescem com o aumento da temperatura e pode ser bem ajustado através de uma relação exponencial. A teoria da compensação entalpia-entropia foi aplicada às isotermas de sorção e gráficos deltaH versus deltaS forneceram as temperaturas isocinéticas, indicando um processo de sorção entalpicamente controlado.

  3. Small molecule hydration energy and entropy from 3D-RISM

    Science.gov (United States)

    Johnson, J.; Case, D. A.; Yamazaki, T.; Gusarov, S.; Kovalenko, A.; Luchko, T.

    2016-09-01

    Implicit solvent models offer an attractive way to estimate the effects of a solvent environment on the properties of small or large solutes without the complications of explicit simulations. One common test of accuracy is to compute the free energy of transfer from gas to liquid for a variety of small molecules, since many of these values have been measured. Studies of the temperature dependence of these values (i.e. solvation enthalpies and entropies) can provide additional insights into the performance of implicit solvent models. Here, we show how to compute temperature derivatives of hydration free energies for the 3D-RISM integral equation approach. We have computed hydration free energies of 1123 small drug-like molecules (both neutral and charged). Temperature derivatives were also used to calculate hydration energies and entropies of 74 of these molecules (both neutral and charged) for which experimental data is available. While direct results have rather poor agreement with experiment, we have found that several previously proposed linear hydration free energy correction schemes give good agreement with experiment. These corrections also provide good agreement for hydration energies and entropies though simple extensions are required in some cases.

  4. Small molecule hydration energy and entropy from 3D-RISM

    International Nuclear Information System (INIS)

    Johnson, J; Case, D A; Yamazaki, T; Gusarov, S; Kovalenko, A; Luchko, T

    2016-01-01

    Implicit solvent models offer an attractive way to estimate the effects of a solvent environment on the properties of small or large solutes without the complications of explicit simulations. One common test of accuracy is to compute the free energy of transfer from gas to liquid for a variety of small molecules, since many of these values have been measured. Studies of the temperature dependence of these values (i.e. solvation enthalpies and entropies) can provide additional insights into the performance of implicit solvent models. Here, we show how to compute temperature derivatives of hydration free energies for the 3D-RISM integral equation approach. We have computed hydration free energies of 1123 small drug-like molecules (both neutral and charged). Temperature derivatives were also used to calculate hydration energies and entropies of 74 of these molecules (both neutral and charged) for which experimental data is available. While direct results have rather poor agreement with experiment, we have found that several previously proposed linear hydration free energy correction schemes give good agreement with experiment. These corrections also provide good agreement for hydration energies and entropies though simple extensions are required in some cases. (paper)

  5. A Ranking Approach on Large-Scale Graph With Multidimensional Heterogeneous Information.

    Science.gov (United States)

    Wei, Wei; Gao, Bin; Liu, Tie-Yan; Wang, Taifeng; Li, Guohui; Li, Hang

    2016-04-01

    Graph-based ranking has been extensively studied and frequently applied in many applications, such as webpage ranking. It aims at mining potentially valuable information from the raw graph-structured data. Recently, with the proliferation of rich heterogeneous information (e.g., node/edge features and prior knowledge) available in many real-world graphs, how to effectively and efficiently leverage all information to improve the ranking performance becomes a new challenging problem. Previous methods only utilize part of such information and attempt to rank graph nodes according to link-based methods, of which the ranking performances are severely affected by several well-known issues, e.g., over-fitting or high computational complexity, especially when the scale of graph is very large. In this paper, we address the large-scale graph-based ranking problem and focus on how to effectively exploit rich heterogeneous information of the graph to improve the ranking performance. Specifically, we propose an innovative and effective semi-supervised PageRank (SSP) approach to parameterize the derived information within a unified semi-supervised learning framework (SSLF-GR), then simultaneously optimize the parameters and the ranking scores of graph nodes. Experiments on the real-world large-scale graphs demonstrate that our method significantly outperforms the algorithms that consider such graph information only partially.

  6. A Spacetime Foam Approach to the Schwarzschild-de Sitter Entropy

    Directory of Open Access Journals (Sweden)

    Remo Garattini

    2000-03-01

    Full Text Available The entropy for a black hole in a de Sitter space is approached within the framework of spacetime foam. A simple model made by N wormholes in a semiclassical approximation, is taken under examination to compute the entropy for such a case. An extension to the extreme case when the black hole and cosmological horizons are equal is discussed.

  7. Evaluation of enthalpy of interfacial reactions from temperature dependency of interfacial equilibrium

    International Nuclear Information System (INIS)

    Kallay, Nikola; Cop, Ana

    2005-01-01

    Temperature dependency of equilibrium at metal oxide-aqueous electrolyte solution interface was analyzed by numerical simulation. Derivations of inner surface potential with respect to temperature were performed at constant values of several different parameters. When surface charge density in inner plane was kept constant the reasonable results were obtained, i.e. the electrostatic contribution to enthalpy of protonation of amphotheric surface sites was found to be positive in the pH region below the point of zero potential and negative above this point. All other examined possibilities produced opposite results. Derivation of empirical interfacial equilibrium constant at constant surface potential indicated that electrostatic effect on protonation entropy is negligible and that electrostatic contributions to reaction Gibbs energy and enthalpy are equal and directly related to the surface potential in the inner plane

  8. Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique

    Energy Technology Data Exchange (ETDEWEB)

    Goldfarb, Jillian L., E-mail: JillianLGoldfarb@gmail.co [Division of Engineering, Brown University, Providence, RI 02912 (United States); Suuberg, Eric M., E-mail: Eric_Suuberg@brown.ed [Division of Engineering, Brown University, Providence, RI 02912 (United States)

    2010-06-15

    The vapor pressures of seven heteroatom-containing cyclic aromatic hydrocarbons, ranging in molecular weight from (168.19 to 208.21) g . mol{sup -1} were measured over the temperature range of (301 to 486) K using the isothermal Knudsen effusion technique. The compounds measured include: anthraquinone, 9-fluorenone, 9-fluorenone oxime, phenoxazine, phenoxathiin, and 9H-pyrido[3,4-b]indole. These solid-state sublimation measurements provided values that are compared to vapor pressures of parent aromatic compounds (anthracene and fluorene) and to others with substituent groups in order to examine the effects of alcohol, ketone, pyridine, and pyrrole functionality on this property. The enthalpies and entropies of sublimation for each compound were determined from the Clausius-Clapeyron equation. Though there is no consistent trend in terms of the effects of substitutions on changes in the enthalpy or entropy of sublimation, we note that the prevalence of enthalpic or entropic driving forces on vapor pressure depend on molecule-specific factors and not merely molecular weight of the substituents.

  9. An approach to multiscale modelling with graph grammars.

    Science.gov (United States)

    Ong, Yongzhi; Streit, Katarína; Henke, Michael; Kurth, Winfried

    2014-09-01

    Functional-structural plant models (FSPMs) simulate biological processes at different spatial scales. Methods exist for multiscale data representation and modification, but the advantages of using multiple scales in the dynamic aspects of FSPMs remain unclear. Results from multiscale models in various other areas of science that share fundamental modelling issues with FSPMs suggest that potential advantages do exist, and this study therefore aims to introduce an approach to multiscale modelling in FSPMs. A three-part graph data structure and grammar is revisited, and presented with a conceptual framework for multiscale modelling. The framework is used for identifying roles, categorizing and describing scale-to-scale interactions, thus allowing alternative approaches to model development as opposed to correlation-based modelling at a single scale. Reverse information flow (from macro- to micro-scale) is catered for in the framework. The methods are implemented within the programming language XL. Three example models are implemented using the proposed multiscale graph model and framework. The first illustrates the fundamental usage of the graph data structure and grammar, the second uses probabilistic modelling for organs at the fine scale in order to derive crown growth, and the third combines multiscale plant topology with ozone trends and metabolic network simulations in order to model juvenile beech stands under exposure to a toxic trace gas. The graph data structure supports data representation and grammar operations at multiple scales. The results demonstrate that multiscale modelling is a viable method in FSPM and an alternative to correlation-based modelling. Advantages and disadvantages of multiscale modelling are illustrated by comparisons with single-scale implementations, leading to motivations for further research in sensitivity analysis and run-time efficiency for these models.

  10. An entropy approach to size and variance heterogeneity

    NARCIS (Netherlands)

    Balasubramanyan, L.; Stefanou, S.E.; Stokes, J.R.

    2012-01-01

    In this paper, we investigate the effect of bank size differences on cost efficiency heterogeneity using a heteroskedastic stochastic frontier model. This model is implemented by using an information theoretic maximum entropy approach. We explicitly model both bank size and variance heterogeneity

  11. A Maximum Entropy Approach to Loss Distribution Analysis

    Directory of Open Access Journals (Sweden)

    Marco Bee

    2013-03-01

    Full Text Available In this paper we propose an approach to the estimation and simulation of loss distributions based on Maximum Entropy (ME, a non-parametric technique that maximizes the Shannon entropy of the data under moment constraints. Special cases of the ME density correspond to standard distributions; therefore, this methodology is very general as it nests most classical parametric approaches. Sampling the ME distribution is essential in many contexts, such as loss models constructed via compound distributions. Given the difficulties in carrying out exact simulation,we propose an innovative algorithm, obtained by means of an extension of Adaptive Importance Sampling (AIS, for the approximate simulation of the ME distribution. Several numerical experiments confirm that the AIS-based simulation technique works well, and an application to insurance data gives further insights in the usefulness of the method for modelling, estimating and simulating loss distributions.

  12. Determination of the free enthalpies of formation of borosilicate glasses; Determination des enthalpies libres de formation des verres borosilicates. Application a l'etude de l'alteration des verres de confinement de dechets radioactifs

    Energy Technology Data Exchange (ETDEWEB)

    Linard, Y

    2000-07-01

    This work contributes to the study of the thermochemical properties of nuclear waste glasses. Results are used to discuss mechanisms and parameters integrated in alteration models of conditioning materials. Glass is a disordered material defined thermodynamically as a non-equilibrium state. Taking into account one order parameter to characterise its configurational state, the metastable equilibrium for the glass was considered and the main thermochemical properties were determined. Calorimetric techniques were used to measure heat capacities and formation enthalpies of borosilicate glasses (from 3 to 8 constitutive oxides). Formation Entropies were measured too, using the entropy theory of relaxation processes proposed by Adam and Gibbs (1965). The configurational entropy contribution were determined from viscosity measurements. This set of data has allowed the calculation of Gibb's free energies of dissolution of glasses in pure water. By comparison with leaching experiments, it has been demonstrated that the decreasing of the dissolution rate at high reaction progress cannot be associated to the approach of an equilibrium between the sound glass and the aqueous solution. The composition changes of the reaction area at the glass surface need to be considered too. To achieve a complete description of the thermodynamic stability, the equilibrium between hydrated de-alkalinized glass and/or the gel layer with the aqueous solution should also be evaluated. (author)

  13. Entropy-enthalpy compensation may be a useful interpretation tool for complex systems like protein-DNA complexes: An appeal to experimentalists

    KAUST Repository

    Starikov, E. B.

    2012-01-01

    In various chemical systems, enthalpy-entropy compensation (EEC) is a well-known rule of behavior, although the physical roots of it are still not completely understood. It has been frequently questioned whether EEC is a truly physical phenomenon or a coincidence due to trivial mathematical connections between statistical-mechanical parameters-or even simpler: A phantom effect resulting from the misinterpretation of experimental data. Here, we review EEC from another standpoint using the notion of correlation, which is essential for the method of factor analysis but is not conventional in physics and chemistry. We conclude that the EEC may be rationalized in terms of hidden (not directly measurable with the help of the current experimental set-up) but physically real factors, implying a Carnot-cycle model in which a micro-phase transition (MPT) plays a crucial role. Examples of such MPTs underlying physically valid EEC should be typically cooperative processes in supramolecular aggregates, like changes of structured water at hydrophobic surfaces, conformational transitions upon ligand-biopolymer binding, and so on. The MPT notion could help rationalize the occurrence of EEC in connection with hydration and folding of proteins, enzymatic reactions, functioning of molecular motors, DNA de- and rehybridization, as well as similar phenomena. © 2012 American Institute of Physics.

  14. iBGP: A Bipartite Graph Propagation Approach for Mobile Advertising Fraud Detection

    Directory of Open Access Journals (Sweden)

    Jinlong Hu

    2017-01-01

    Full Text Available Online mobile advertising plays a vital financial role in supporting free mobile apps, but detecting malicious apps publishers who generate fraudulent actions on the advertisements hosted on their apps is difficult, since fraudulent traffic often mimics behaviors of legitimate users and evolves rapidly. In this paper, we propose a novel bipartite graph-based propagation approach, iBGP, for mobile apps advertising fraud detection in large advertising system. We exploit the characteristics of mobile advertising user’s behavior and identify two persistent patterns: power law distribution and pertinence and propose an automatic initial score learning algorithm to formulate both concepts to learn the initial scores of non-seed nodes. We propose a weighted graph propagation algorithm to propagate the scores of all nodes in the user-app bipartite graphs until convergence. To extend our approach for large-scale settings, we decompose the objective function of the initial score learning model into separate one-dimensional problems and parallelize the whole approach on an Apache Spark cluster. iBGP was applied on a large synthetic dataset and a large real-world mobile advertising dataset; experiment results demonstrate that iBGP significantly outperforms other popular graph-based propagation methods.

  15. Using graph approach for managing connectivity in integrative landscape modelling

    Science.gov (United States)

    Rabotin, Michael; Fabre, Jean-Christophe; Libres, Aline; Lagacherie, Philippe; Crevoisier, David; Moussa, Roger

    2013-04-01

    In cultivated landscapes, a lot of landscape elements such as field boundaries, ditches or banks strongly impact water flows, mass and energy fluxes. At the watershed scale, these impacts are strongly conditionned by the connectivity of these landscape elements. An accurate representation of these elements and of their complex spatial arrangements is therefore of great importance for modelling and predicting these impacts.We developped in the framework of the OpenFLUID platform (Software Environment for Modelling Fluxes in Landscapes) a digital landscape representation that takes into account the spatial variabilities and connectivities of diverse landscape elements through the application of the graph theory concepts. The proposed landscape representation consider spatial units connected together to represent the flux exchanges or any other information exchanges. Each spatial unit of the landscape is represented as a node of a graph and relations between units as graph connections. The connections are of two types - parent-child connection and up/downstream connection - which allows OpenFLUID to handle hierarchical graphs. Connections can also carry informations and graph evolution during simulation is possible (connections or elements modifications). This graph approach allows a better genericity on landscape representation, a management of complex connections and facilitate development of new landscape representation algorithms. Graph management is fully operational in OpenFLUID for developers or modelers ; and several graph tools are available such as graph traversal algorithms or graph displays. Graph representation can be managed i) manually by the user (for example in simple catchments) through XML-based files in easily editable and readable format or ii) by using methods of the OpenFLUID-landr library which is an OpenFLUID library relying on common open-source spatial libraries (ogr vector, geos topologic vector and gdal raster libraries). Open

  16. Standard molar enthalpy of formation of methoxyacetophenone isomers

    International Nuclear Information System (INIS)

    Amaral, Luísa M.P.F.; Morais, Victor M.F.; Ribeiro da Silva, Manuel A.V.

    2014-01-01

    Highlights: • Experimental and computational energetic study of methoxyacetophenone isomers. • Enthalpies of formation and phase transition determined by calorimetric techniques. • Quantum chemical calculations allowed estimation of enthalpies of formation. • Structure and energy correlations were established. - Abstract: Values of the standard (p o = 0.1 MPa) molar enthalpy of formation of 2′-, 3′- and 4′-methoxyacetophenones were derived from their standard molar energy of combustion, in oxygen, at T = 298.15 K, measured by static bomb combustion calorimetry. The Calvet high temperature vacuum sublimation technique was used to measure the enthalpies of sublimation/vaporization of the compounds studied. The standard molar enthalpies of formation of the three compounds, in the gaseous phase, at T = 298.15 K, have been derived from the corresponding standard molar enthalpies of formation in the condensed phase and the standard molar enthalpies for the phase transition. The results obtained are −(232.0 ± 2.5), −(237.7 ± 2.7) and −(241.1 ± 2.1) kJ · mol −1 for 2′-, 3′- and 4′-methoxyacetophenone, respectively. Standard molar enthalpies of formation were also estimated from different methodologies: the Cox scheme as well as two different computational approaches using density functional theory-based B3LYP and the multilevel G3 methodologies

  17. Glass forming ability: Miedema approach to (Zr, Ti, Hf)-(Cu, Ni) binary and ternary alloys

    Energy Technology Data Exchange (ETDEWEB)

    Basu, Joysurya [Department of Chemical, Materials and Biomolecular Engineering, 191 Auditorium Road, University of Connecticut, Storrs 06269, CT (United States)], E-mail: jbasu@engr.uconn.edu; Murty, B.S. [Department of Metallurgical and Materials Engineering, Indian Institute of Technology Madras, Chennai 600036 (India); Ranganathan, S. [Department of Materials Engineering, Indian Institute of Science, Bangalore 560012 (India)

    2008-10-06

    Miedema's approach has been useful in determining the glass forming composition range for a particular alloy system. The concept of mixing enthalpy and mismatch entropy can be used in order to quantify Inoue's criteria of bulk metallic glass formation. In the present study, glass forming composition range has been determined for different binary and ternary (Zr, Ti, Hf)-(Cu, Ni) alloys based on the mixing enthalpy and mismatch entropy calculations. Though copper and nickel appear next to each other in the periodic table, the glass forming ability of the copper and nickel bearing alloys is different. Thermodynamic analysis reveals that the glass forming behaviour of Zr and Hf is similar, whereas it is different from that of Ti. The smaller atomic size of Ti and the difference in the heat of mixing of Ti, Zr, Hf with Cu and Ni leads to the observed changes in the glass forming behaviour. Enthalpy contour plots can be used to distinguish the glass forming compositions on the basis of the increasing negative enthalpy of the composition. This method reveals the high glass forming ability of binary Zr-Cu, Hf-Cu, Hf-Ni systems over a narrow composition range.

  18. Estimating the melting point, entropy of fusion, and enthalpy of fusion of organic compounds via SPARC

    Science.gov (United States)

    The entropies of fusion, enthalies of fusion, and melting points of organic compounds can be estimated through three models developed using the SPARC (SPARC Performs Automated Reasoning in Chemistry) platform. The entropy of fusion is modeled through a combination of interaction ...

  19. An algebraic approach to graph codes

    DEFF Research Database (Denmark)

    Pinero, Fernando

    This thesis consists of six chapters. The first chapter, contains a short introduction to coding theory in which we explain the coding theory concepts we use. In the second chapter, we present the required theory for evaluation codes and also give an example of some fundamental codes in coding...... theory as evaluation codes. Chapter three consists of the introduction to graph based codes, such as Tanner codes and graph codes. In Chapter four, we compute the dimension of some graph based codes with a result combining graph based codes and subfield subcodes. Moreover, some codes in chapter four...

  20. Chemical equilibrium. [maximizing entropy of gas system to derive relations between thermodynamic variables

    Science.gov (United States)

    1976-01-01

    The entropy of a gas system with the number of particles subject to external control is maximized to derive relations between the thermodynamic variables that obtain at equilibrium. These relations are described in terms of the chemical potential, defined as equivalent partial derivatives of entropy, energy, enthalpy, free energy, or free enthalpy. At equilibrium, the change in total chemical potential must vanish. This fact is used to derive the equilibrium constants for chemical reactions in terms of the partition functions of the species involved in the reaction. Thus the equilibrium constants can be determined accurately, just as other thermodynamic properties, from a knowledge of the energy levels and degeneracies for the gas species involved. These equilibrium constants permit one to calculate the equilibrium concentrations or partial pressures of chemically reacting species that occur in gas mixtures at any given condition of pressure and temperature or volume and temperature.

  1. Direct measurements of the enthalpy of solution of solid solute in supercritical fluids: study on the CO2-naphthalene system.

    Science.gov (United States)

    Zhang, X; Han, B; Zhang, J; Li, H; He, J; Yan, H

    2001-10-01

    A setup for a calorimeter for simultaneously measuring the solubility and the solution enthalpy of solid solutes in supercritical fluids (SCFs) has been established. The enthalpy of solution of naphthalene in supercritical CO2 was measured at 308.15 K in the pressure range from 8.0-11.0 MPa. It was found that the enthalpy of solution (deltaH) was negative in the pressure range from 8.0 to 9.5 MPa, and the absolute value decreased with increasing pressure. In this pressure range, the dissolution of the solute was enthalpy driven. However, the deltaH became positive at pressures higher than 9.5 MPa, and the dissolution was entropy driven. Monte Carlo simulation was performed to analyze the local structural environment of the solvated naphthalene molecules in supercritical CO2 under the experimental conditions for the calorimetric measurements. By combining the enthalpy data and the simulation results, it can be deduced that the energy level of CO2 in the high compressible region is higher than that at higher pressures, which results in the large negative enthalpy of solution and the larger degree of solvent-solute clustering in the high compressible region.

  2. Graph sampling

    OpenAIRE

    Zhang, L.-C.; Patone, M.

    2017-01-01

    We synthesise the existing theory of graph sampling. We propose a formal definition of sampling in finite graphs, and provide a classification of potential graph parameters. We develop a general approach of Horvitz–Thompson estimation to T-stage snowball sampling, and present various reformulations of some common network sampling methods in the literature in terms of the outlined graph sampling theory.

  3. A New Thermodynamic Parameter to Predict Formation of Solid Solution or Intermetallic Phases in High Entropy Alloys (Postprint)

    Science.gov (United States)

    2015-11-02

    George , Relative effects of enthalpy and entropy on the phase stability of equiatomic high-entropy alloys, Acta Mater. 61 (2013) 2628e2638. [4] B... Cantor , I.T.H. Chang, P. Knight, A.J.B. Vincent, Microstructural development in equiatomic multicomponent alloys, Mater. Sci. Eng. A 375e377 (2004...an Al0.5CoCrCuFeNi high entropy alloy, In- termetallics 31 (2012) 165e172. [24] Z. Wu, H. Bei, F. Otto, G.M. Pharr, E.P. George , Recovery

  4. Neural networks for link prediction in realistic biomedical graphs: a multi-dimensional evaluation of graph embedding-based approaches.

    Science.gov (United States)

    Crichton, Gamal; Guo, Yufan; Pyysalo, Sampo; Korhonen, Anna

    2018-05-21

    Link prediction in biomedical graphs has several important applications including predicting Drug-Target Interactions (DTI), Protein-Protein Interaction (PPI) prediction and Literature-Based Discovery (LBD). It can be done using a classifier to output the probability of link formation between nodes. Recently several works have used neural networks to create node representations which allow rich inputs to neural classifiers. Preliminary works were done on this and report promising results. However they did not use realistic settings like time-slicing, evaluate performances with comprehensive metrics or explain when or why neural network methods outperform. We investigated how inputs from four node representation algorithms affect performance of a neural link predictor on random- and time-sliced biomedical graphs of real-world sizes (∼ 6 million edges) containing information relevant to DTI, PPI and LBD. We compared the performance of the neural link predictor to those of established baselines and report performance across five metrics. In random- and time-sliced experiments when the neural network methods were able to learn good node representations and there was a negligible amount of disconnected nodes, those approaches outperformed the baselines. In the smallest graph (∼ 15,000 edges) and in larger graphs with approximately 14% disconnected nodes, baselines such as Common Neighbours proved a justifiable choice for link prediction. At low recall levels (∼ 0.3) the approaches were mostly equal, but at higher recall levels across all nodes and average performance at individual nodes, neural network approaches were superior. Analysis showed that neural network methods performed well on links between nodes with no previous common neighbours; potentially the most interesting links. Additionally, while neural network methods benefit from large amounts of data, they require considerable amounts of computational resources to utilise them. Our results indicate

  5. Performance of children with developmental dyslexia on high and low topological entropy artificial grammar learning task.

    Science.gov (United States)

    Katan, Pesia; Kahta, Shani; Sasson, Ayelet; Schiff, Rachel

    2017-07-01

    Graph complexity as measured by topological entropy has been previously shown to affect performance on artificial grammar learning tasks among typically developing children. The aim of this study was to examine the effect of graph complexity on implicit sequential learning among children with developmental dyslexia. Our goal was to determine whether children's performance depends on the complexity level of the grammar system learned. We conducted two artificial grammar learning experiments that compared performance of children with developmental dyslexia with that of age- and reading level-matched controls. Experiment 1 was a high topological entropy artificial grammar learning task that aimed to establish implicit learning phenomena in children with developmental dyslexia using previously published experimental conditions. Experiment 2 is a lower topological entropy variant of that task. Results indicated that given a high topological entropy grammar system, children with developmental dyslexia who were similar to the reading age-matched control group had substantial difficulty in performing the task as compared to typically developing children, who exhibited intact implicit learning of the grammar. On the other hand, when tested on a lower topological entropy grammar system, all groups performed above chance level, indicating that children with developmental dyslexia were able to identify rules from a given grammar system. The results reinforced the significance of graph complexity when experimenting with artificial grammar learning tasks, particularly with dyslexic participants.

  6. A Note on Burg’s Modified Entropy in Statistical Mechanics

    Directory of Open Access Journals (Sweden)

    Amritansu Ray

    2016-02-01

    Full Text Available Burg’s entropy plays an important role in this age of information euphoria, particularly in understanding the emergent behavior of a complex system such as statistical mechanics. For discrete or continuous variable, maximization of Burg’s Entropy subject to its only natural and mean constraint always provide us a positive density function though the Entropy is always negative. On the other hand, Burg’s modified entropy is a better measure than the standard Burg’s entropy measure since this is always positive and there is no computational problem for small probabilistic values. Moreover, the maximum value of Burg’s modified entropy increases with the number of possible outcomes. In this paper, a premium has been put on the fact that if Burg’s modified entropy is used instead of conventional Burg’s entropy in a maximum entropy probability density (MEPD function, the result yields a better approximation of the probability distribution. An important lemma in basic algebra and a suitable example with tables and graphs in statistical mechanics have been given to illustrate the whole idea appropriately.

  7. Entropy Generation in a Rotating Couette Flow with Suction/Injection

    Directory of Open Access Journals (Sweden)

    S. Das

    2015-05-01

    Full Text Available The present paper is concerned with an analytical study of entropy generation in viscous incompressible Couette flow with suction/injection in a rotating frame of reference. One of the plate is held at rest and the other one moves with an uniform velocity.The flow induced by the moving plate. An exact solution of governing equations has been obtained in closed form. The entropy generation number and the Bejan number are also obtained. The influences of each of the governing parameters on velocity, temperature, entropy generation and Bejan number are discussed with the help of graphs.

  8. Feedback structure based entropy approach for multiple-model estimation

    Institute of Scientific and Technical Information of China (English)

    Shen-tu Han; Xue Anke; Guo Yunfei

    2013-01-01

    The variable-structure multiple-model (VSMM) approach, one of the multiple-model (MM) methods, is a popular and effective approach in handling problems with mode uncertainties. The model sequence set adaptation (MSA) is the key to design a better VSMM. However, MSA methods in the literature have big room to improve both theoretically and practically. To this end, we propose a feedback structure based entropy approach that could find the model sequence sets with the smallest size under certain conditions. The filtered data are fed back in real time and can be used by the minimum entropy (ME) based VSMM algorithms, i.e., MEVSMM. Firstly, the full Markov chains are used to achieve optimal solutions. Secondly, the myopic method together with particle filter (PF) and the challenge match algorithm are also used to achieve sub-optimal solutions, a trade-off between practicability and optimality. The numerical results show that the proposed algorithm provides not only refined model sets but also a good robustness margin and very high accuracy.

  9. Relationships between fusion, solution, vaporization and sublimation enthalpies of substituted phenols

    International Nuclear Information System (INIS)

    Yagofarov, Mikhail I.; Nagrimanov, Ruslan N.; Solomonov, Boris N.

    2017-01-01

    Highlights: • Method for determination of sublimation and vaporization enthalpies of phenols was developed. • Vaporization enthalpies of 28 phenols at 298 K were calculated. • Sublimation enthalpies of 26 phenols at 298 K were calculated using fusion enthalpies at melting temperatures. • Obtained values are in good agreement with the results of conventional methods. - Abstract: In this work a method for determination of sublimation and vaporization enthalpies of substituted phenols was developed. This method is a modification of solution calorimetry approach. Modification is based on the novel relations, which bind solution, vaporization and sublimation enthalpies at 298.15 K and fusion enthalpy at the melting temperature. According to novel relations the equations for calculating sublimation and vaporization enthalpies at 298.15 K were offered. Calculated values of sublimation and vaporization enthalpies of phenol derivatives containing alkyls, halogens, –OCH 3 , –NO 2 , –COCH 3 , –COOCH 3 groups, and dihydroxybenzenes were compared with literature data (298.15 K) obtained by conventional methods. In most of the cases divergence does not exceed 2–3%.

  10. An entropy-based analysis of lane changing behavior: An interactive approach.

    Science.gov (United States)

    Kosun, Caglar; Ozdemir, Serhan

    2017-05-19

    As a novelty, this article proposes the nonadditive entropy framework for the description of driver behaviors during lane changing. The authors also state that this entropy framework governs the lane changing behavior in traffic flow in accordance with the long-range vehicular interactions and traffic safety. The nonadditive entropy framework is the new generalized theory of thermostatistical mechanics. Vehicular interactions during lane changing are considered within this framework. The interactive approach for the lane changing behavior of the drivers is presented in the traffic flow scenarios presented in the article. According to the traffic flow scenarios, 4 categories of traffic flow and driver behaviors are obtained. Through the scenarios, comparative analyses of nonadditive and additive entropy domains are also provided. Two quadrants of the categories belong to the nonadditive entropy; the rest are involved in the additive entropy domain. Driving behaviors are extracted and the scenarios depict that nonadditivity matches safe driving well, whereas additivity corresponds to unsafe driving. Furthermore, the cooperative traffic system is considered in nonadditivity where the long-range interactions are present. However, the uncooperative traffic system falls into the additivity domain. The analyses also state that there would be possible traffic flow transitions among the quadrants. This article shows that lane changing behavior could be generalized as nonadditive, with additivity as a special case, based on the given traffic conditions. The nearest and close neighbor models are well within the conventional additive entropy framework. In this article, both the long-range vehicular interactions and safe driving behavior in traffic are handled in the nonadditive entropy domain. It is also inferred that the Tsallis entropy region would correspond to mandatory lane changing behavior, whereas additive and either the extensive or nonextensive entropy region would

  11. Artistic image analysis using graph-based learning approaches.

    Science.gov (United States)

    Carneiro, Gustavo

    2013-08-01

    We introduce a new methodology for the problem of artistic image analysis, which among other tasks, involves the automatic identification of visual classes present in an art work. In this paper, we advocate the idea that artistic image analysis must explore a graph that captures the network of artistic influences by computing the similarities in terms of appearance and manual annotation. One of the novelties of our methodology is the proposed formulation that is a principled way of combining these two similarities in a single graph. Using this graph, we show that an efficient random walk algorithm based on an inverted label propagation formulation produces more accurate annotation and retrieval results compared with the following baseline algorithms: bag of visual words, label propagation, matrix completion, and structural learning. We also show that the proposed approach leads to a more efficient inference and training procedures. This experiment is run on a database containing 988 artistic images (with 49 visual classification problems divided into a multiclass problem with 27 classes and 48 binary problems), where we show the inference and training running times, and quantitative comparisons with respect to several retrieval and annotation performance measures.

  12. DNA Duplex Length and Salt Concentration Dependence of Enthalpy−Entropy Compensation Parameters for DNA Melting

    KAUST Repository

    Starikov, E. B.; Nordén, Bengt

    2009-01-01

    of the DNA and their water-counterion surrounding. With this in mind, to reinterpret the most recent results of calorimetric experiments on DNA oligomers of such a kind, the recent enthalpy-entropy compensation theory has been used. It is demonstrated

  13. A Graph-Algorithmic Approach for the Study of Metastability in Markov Chains

    Science.gov (United States)

    Gan, Tingyue; Cameron, Maria

    2017-06-01

    Large continuous-time Markov chains with exponentially small transition rates arise in modeling complex systems in physics, chemistry, and biology. We propose a constructive graph-algorithmic approach to determine the sequence of critical timescales at which the qualitative behavior of a given Markov chain changes, and give an effective description of the dynamics on each of them. This approach is valid for both time-reversible and time-irreversible Markov processes, with or without symmetry. Central to this approach are two graph algorithms, Algorithm 1 and Algorithm 2, for obtaining the sequences of the critical timescales and the hierarchies of Typical Transition Graphs or T-graphs indicating the most likely transitions in the system without and with symmetry, respectively. The sequence of critical timescales includes the subsequence of the reciprocals of the real parts of eigenvalues. Under a certain assumption, we prove sharp asymptotic estimates for eigenvalues (including pre-factors) and show how one can extract them from the output of Algorithm 1. We discuss the relationship between Algorithms 1 and 2 and explain how one needs to interpret the output of Algorithm 1 if it is applied in the case with symmetry instead of Algorithm 2. Finally, we analyze an example motivated by R. D. Astumian's model of the dynamics of kinesin, a molecular motor, by means of Algorithm 2.

  14. Information Retrieval and Graph Analysis Approaches for Book Recommendation

    Directory of Open Access Journals (Sweden)

    Chahinez Benkoussas

    2015-01-01

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

  15. Information Retrieval and Graph Analysis Approaches for Book Recommendation.

    Science.gov (United States)

    Benkoussas, Chahinez; Bellot, Patrice

    2015-01-01

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

  16. Estimating absolute configurational entropies of macromolecules: the minimally coupled subspace approach.

    Directory of Open Access Journals (Sweden)

    Ulf Hensen

    Full Text Available We develop a general minimally coupled subspace approach (MCSA to compute absolute entropies of macromolecules, such as proteins, from computer generated canonical ensembles. Our approach overcomes limitations of current estimates such as the quasi-harmonic approximation which neglects non-linear and higher-order correlations as well as multi-minima characteristics of protein energy landscapes. Here, Full Correlation Analysis, adaptive kernel density estimation, and mutual information expansions are combined and high accuracy is demonstrated for a number of test systems ranging from alkanes to a 14 residue peptide. We further computed the configurational entropy for the full 67-residue cofactor of the TATA box binding protein illustrating that MCSA yields improved results also for large macromolecular systems.

  17. Diffusion Monte Carlo study on temporal evolution of entropy and free energy in nonequilibrium processes.

    Science.gov (United States)

    Tanaka, Shigenori

    2016-03-07

    A computational scheme to describe the temporal evolution of thermodynamic functions in stochastic nonequilibrium processes of isothermal classical systems is proposed on the basis of overdamped Langevin equation under given potential and temperature. In this scheme the associated Fokker-Planck-Smoluchowski equation for the probability density function is transformed into the imaginary-time Schrödinger equation with an effective Hamiltonian. The propagator for the time-dependent wave function is expressed in the framework of the path integral formalism, which can thus represent the dynamical behaviors of nonequilibrium molecular systems such as those conformational changes observed in protein folding and ligand docking. The present study then employs the diffusion Monte Carlo method to efficiently simulate the relaxation dynamics of wave function in terms of random walker distribution, which in the long-time limit reduces to the ground-state eigenfunction corresponding to the equilibrium Boltzmann distribution. Utilizing this classical-quantum correspondence, we can describe the relaxation processes of thermodynamic functions as an approach to the equilibrium state with the lowest free energy. Performing illustrative calculations for some prototypical model potentials, the temporal evolutions of enthalpy, entropy, and free energy of the classical systems are explicitly demonstrated. When the walkers initially start from a localized configuration in one- or two-dimensional harmonic or double well potential, the increase of entropy usually dominates the relaxation dynamics toward the equilibrium state. However, when they start from a broadened initial distribution or go into a steep valley of potential, the dynamics are driven by the decrease of enthalpy, thus causing the decrease of entropy associated with the spatial localization. In the cases of one- and two-dimensional asymmetric double well potentials with two minimal points and an energy barrier between them

  18. Proxy Graph: Visual Quality Metrics of Big Graph Sampling.

    Science.gov (United States)

    Nguyen, Quan Hoang; Hong, Seok-Hee; Eades, Peter; Meidiana, Amyra

    2017-06-01

    Data sampling has been extensively studied for large scale graph mining. Many analyses and tasks become more efficient when performed on graph samples of much smaller size. The use of proxy objects is common in software engineering for analysis and interaction with heavy objects or systems. In this paper, we coin the term 'proxy graph' and empirically investigate how well a proxy graph visualization can represent a big graph. Our investigation focuses on proxy graphs obtained by sampling; this is one of the most common proxy approaches. Despite the plethora of data sampling studies, this is the first evaluation of sampling in the context of graph visualization. For an objective evaluation, we propose a new family of quality metrics for visual quality of proxy graphs. Our experiments cover popular sampling techniques. Our experimental results lead to guidelines for using sampling-based proxy graphs in visualization.

  19. Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach.

    Science.gov (United States)

    Ramakrishnan, Raghunathan; Dral, Pavlo O; Rupp, Matthias; von Lilienfeld, O Anatole

    2015-05-12

    Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to computationally inexpensive approximate legacy quantum methods. After training, highly accurate predictions of enthalpies, free energies, entropies, and electron correlation energies are possible, for significantly larger molecular sets than used for training. For thermochemical properties of up to 16k isomers of C7H10O2 we present numerical evidence that chemical accuracy can be reached. We also predict electron correlation energy in post Hartree-Fock methods, at the computational cost of Hartree-Fock, and we establish a qualitative relationship between molecular entropy and electron correlation. The transferability of our approach is demonstrated, using semiempirical quantum chemistry and machine learning models trained on 1 and 10% of 134k organic molecules, to reproduce enthalpies of all remaining molecules at density functional theory level of accuracy.

  20. Dynamical maximum entropy approach to flocking.

    Science.gov (United States)

    Cavagna, Andrea; Giardina, Irene; Ginelli, Francesco; Mora, Thierry; Piovani, Duccio; Tavarone, Raffaele; Walczak, Aleksandra M

    2014-04-01

    We derive a new method to infer from data the out-of-equilibrium alignment dynamics of collectively moving animal groups, by considering the maximum entropy model distribution consistent with temporal and spatial correlations of flight direction. When bird neighborhoods evolve rapidly, this dynamical inference correctly learns the parameters of the model, while a static one relying only on the spatial correlations fails. When neighbors change slowly and the detailed balance is satisfied, we recover the static procedure. We demonstrate the validity of the method on simulated data. The approach is applicable to other systems of active matter.

  1. Membrane paradigm and entropy of black holes in the Euclidean action approach

    International Nuclear Information System (INIS)

    Lemos, Jose P. S.; Zaslavskii, Oleg B.

    2011-01-01

    The membrane paradigm approach to black holes fixes in the vicinity of the event horizon a fictitious surface, the stretched horizon, so that the spacetime outside remains unchanged and the spacetime inside is vacuum. Using this powerful method, several black hole properties have been found and settled, such as the horizon's viscosity, electrical conductivity, resistivity, as well as other properties. On the other hand, the Euclidean action approach to black hole spacetimes has been very fruitful in understanding black hole entropy. Combining both the Euclidean action and membrane paradigm approaches, a direct derivation of the black hole entropy is given. In the derivation, it is considered that the only fields present are the gravitational and matter fields, with no electric field.

  2. A two-phase copula entropy-based multiobjective optimization approach to hydrometeorological gauge network design

    Science.gov (United States)

    Xu, Pengcheng; Wang, Dong; Singh, Vijay P.; Wang, Yuankun; Wu, Jichun; Wang, Lachun; Zou, Xinqing; Chen, Yuanfang; Chen, Xi; Liu, Jiufu; Zou, Ying; He, Ruimin

    2017-12-01

    Hydrometeorological data are needed for obtaining point and areal mean, quantifying the spatial variability of hydrometeorological variables, and calibration and verification of hydrometeorological models. Hydrometeorological networks are utilized to collect such data. Since data collection is expensive, it is essential to design an optimal network based on the minimal number of hydrometeorological stations in order to reduce costs. This study proposes a two-phase copula entropy- based multiobjective optimization approach that includes: (1) copula entropy-based directional information transfer (CDIT) for clustering the potential hydrometeorological gauges into several groups, and (2) multiobjective method for selecting the optimal combination of gauges for regionalized groups. Although entropy theory has been employed for network design before, the joint histogram method used for mutual information estimation has several limitations. The copula entropy-based mutual information (MI) estimation method is shown to be more effective for quantifying the uncertainty of redundant information than the joint histogram (JH) method. The effectiveness of this approach is verified by applying to one type of hydrometeorological gauge network, with the use of three model evaluation measures, including Nash-Sutcliffe Coefficient (NSC), arithmetic mean of the negative copula entropy (MNCE), and MNCE/NSC. Results indicate that the two-phase copula entropy-based multiobjective technique is capable of evaluating the performance of regional hydrometeorological networks and can enable decision makers to develop strategies for water resources management.

  3. Entropy–enthalpy compensation as a fundamental concept and analysis tool for systematical experimental data

    KAUST Repository

    Starikov, E.B.; Nordé n, B.

    2012-01-01

    Enthalpy-entropy compensation (EEC) has a definite physical sense. Here, we review EEC from a new standpoint, using the notion of correlation. The latter has two basic meanings: (a) 'A' is correlated to 'B' means 'A' results from 'B' or vice versa; (b) this same means there is some real, but hidden 'C' in connection to both 'A' and 'B'). In accordance with the interpretation (b), we try rationalizing EEC in terms of hidden, but physically real factors. © 2012 Elsevier B.V. All rights reserved.

  4. Entropy–enthalpy compensation as a fundamental concept and analysis tool for systematical experimental data

    KAUST Repository

    Starikov, E.B.

    2012-06-01

    Enthalpy-entropy compensation (EEC) has a definite physical sense. Here, we review EEC from a new standpoint, using the notion of correlation. The latter has two basic meanings: (a) \\'A\\' is correlated to \\'B\\' means \\'A\\' results from \\'B\\' or vice versa; (b) this same means there is some real, but hidden \\'C\\' in connection to both \\'A\\' and \\'B\\'). In accordance with the interpretation (b), we try rationalizing EEC in terms of hidden, but physically real factors. © 2012 Elsevier B.V. All rights reserved.

  5. Performance of Children with Developmental Dyslexia on High and Low Topological Entropy Artificial Grammar Learning Task

    Science.gov (United States)

    Katan, Pesia; Kahta, Shani; Sasson, Ayelet; Schiff, Rachel

    2017-01-01

    Graph complexity as measured by topological entropy has been previously shown to affect performance on artificial grammar learning tasks among typically developing children. The aim of this study was to examine the effect of graph complexity on implicit sequential learning among children with developmental dyslexia. Our goal was to determine…

  6. Additive scheme for calculation of solvation enthalpies of heterocyclic aromatic compounds. Sublimation/vaporization enthalpy at 298.15 K

    International Nuclear Information System (INIS)

    Solomonov, Boris N.; Nagrimanov, Ruslan N.; Mukhametzyanov, Timur A.

    2016-01-01

    Highlights: • Additivity scheme for solvation enthalpies estimation of heteroaromatic compounds was proposed. • Method for determination of vaporization/sublimation enthalpies directly at 298.15 K was developed. • Solution enthalpies of 25 heteroaromatic compounds were measured. • Vaporization/sublimation enthalpies of 44 heteroaromatic compounds were determined. • Obtained values are in good agreement with the results of conventional methods. - Abstract: Hereby we propose a method for determination of vaporization and sublimation enthalpies of heterocyclic and carbonyl-containing aromatic compounds at 298.15 K. According to this method vaporization and sublimation enthalpies at 298.15 K are determined based on enthalpies of solvation and solution. Solvation enthalpies of heteroatomatic and carbonyl-containing compounds are calculated using an additive scheme from the solvation enthalpy of closest aromatic hydrocarbon and contributions related to the exchange of CH-groups of hydrocarbon with corresponding substituent atoms or groups. Measured solution enthalpies together with calculated solvation enthalpies allowed to calculate corresponding vaporization and sublimation enthalpies at 298.15 K for a large number of heterocyclic and carbonyl-containing compounds. We have also found that in a number of cases instead of solution enthalpy in benzene at 298.15 K fusion enthalpy at the melting temperature can be used. Comparison between literature data and calculated vaporization and sublimation enthalpies demonstrates satisfactory performance of the proposed method.

  7. Additive scheme for calculation of solvation enthalpies of heterocyclic aromatic compounds. Sublimation/vaporization enthalpy at 298.15 K

    Energy Technology Data Exchange (ETDEWEB)

    Solomonov, Boris N., E-mail: boris.solomonov@kpfu.ru; Nagrimanov, Ruslan N.; Mukhametzyanov, Timur A.

    2016-06-10

    Highlights: • Additivity scheme for solvation enthalpies estimation of heteroaromatic compounds was proposed. • Method for determination of vaporization/sublimation enthalpies directly at 298.15 K was developed. • Solution enthalpies of 25 heteroaromatic compounds were measured. • Vaporization/sublimation enthalpies of 44 heteroaromatic compounds were determined. • Obtained values are in good agreement with the results of conventional methods. - Abstract: Hereby we propose a method for determination of vaporization and sublimation enthalpies of heterocyclic and carbonyl-containing aromatic compounds at 298.15 K. According to this method vaporization and sublimation enthalpies at 298.15 K are determined based on enthalpies of solvation and solution. Solvation enthalpies of heteroatomatic and carbonyl-containing compounds are calculated using an additive scheme from the solvation enthalpy of closest aromatic hydrocarbon and contributions related to the exchange of CH-groups of hydrocarbon with corresponding substituent atoms or groups. Measured solution enthalpies together with calculated solvation enthalpies allowed to calculate corresponding vaporization and sublimation enthalpies at 298.15 K for a large number of heterocyclic and carbonyl-containing compounds. We have also found that in a number of cases instead of solution enthalpy in benzene at 298.15 K fusion enthalpy at the melting temperature can be used. Comparison between literature data and calculated vaporization and sublimation enthalpies demonstrates satisfactory performance of the proposed method.

  8. Alloying behavior of iron, gold and silver in AlCoCrCuNi-based equimolar high-entropy alloys

    International Nuclear Information System (INIS)

    Hsu, U.S.; Hung, U.D.; Yeh, J.W.; Chen, S.K.; Huang, Y.S.; Yang, C.C.

    2007-01-01

    High-entropy alloys are newly developed alloys that are composed, by definition, of at least five principal elements with concentrations in the range of 5-35 at.%. Therefore, the alloying behavior of any given principal element is significantly affected by all the other principal elements present. In order to elucidate this further, the influence of iron, silver and gold addition on the microstructure and hardness of AlCoCrCuNi-based equimolar alloys has been examined. The as-cast AlCoCrCuNi base alloy is found to have a dendritic structure, of which only solid solution FCC and BCC phases can be observed. The BCC dendrite has a chemical composition close to that of the nominal alloy, with a deficiency in copper however, which is found to segregate and form a FCC Cu-rich interdendrite. The microstructure of the iron containing alloys is similar to that of the base alloy. It is found that both of these aforementioned alloys have hardnesses of about 420 HV, which is equated to their similar microstructures. The as-cast ingot forms two layers of distinct composition with the addition of silver. These layers, which are gold and silver in color, are determined to have a hypoeutectic Ag-Cu composition and a multielement mixture of the other principal elements, respectively. This indicates the chemical incompatibility of silver with the other principal elements. The hardnesses of the gold (104 HV) and silver layers (451 HV) are the lowest and highest of the alloy systems studied. This is attributed to the hypoeutectic Ag-Cu composition of the former and the reduced copper content of the latter. Only multielement mixtures, i.e. without copper segregation, form in the gold containing alloy. Thus, it may be said that gold acts as a 'mixing agent' between copper and the other elements. Although several of the atom pairs in the gold containing alloy have positive enthalpies, thermodynamic considerations show that the high entropy contribution is sufficient to counterbalance

  9. Graph Theory and Ion and Molecular Aggregation in Aqueous Solutions

    Science.gov (United States)

    Choi, Jun-Ho; Lee, Hochan; Choi, Hyung Ran; Cho, Minhaeng

    2018-04-01

    In molecular and cellular biology, dissolved ions and molecules have decisive effects on chemical and biological reactions, conformational stabilities, and functions of small to large biomolecules. Despite major efforts, the current state of understanding of the effects of specific ions, osmolytes, and bioprotecting sugars on the structure and dynamics of water H-bonding networks and proteins is not yet satisfactory. Recently, to gain deeper insight into this subject, we studied various aggregation processes of ions and molecules in high-concentration salt, osmolyte, and sugar solutions with time-resolved vibrational spectroscopy and molecular dynamics simulation methods. It turns out that ions (or solute molecules) have a strong propensity to self-assemble into large and polydisperse aggregates that affect both local and long-range water H-bonding structures. In particular, we have shown that graph-theoretical approaches can be used to elucidate morphological characteristics of large aggregates in various aqueous salt, osmolyte, and sugar solutions. When ion and molecular aggregates in such aqueous solutions are treated as graphs, a variety of graph-theoretical properties, such as graph spectrum, degree distribution, clustering coefficient, minimum path length, and graph entropy, can be directly calculated by considering an ensemble of configurations taken from molecular dynamics trajectories. Here we show percolating behavior exhibited by ion and molecular aggregates upon increase in solute concentration in high solute concentrations and discuss compelling evidence of the isomorphic relation between percolation transitions of ion and molecular aggregates and water H-bonding networks. We anticipate that the combination of graph theory and molecular dynamics simulation methods will be of exceptional use in achieving a deeper understanding of the fundamental physical chemistry of dissolution and in describing the interplay between the self-aggregation of solute

  10. Graph Theory and Ion and Molecular Aggregation in Aqueous Solutions.

    Science.gov (United States)

    Choi, Jun-Ho; Lee, Hochan; Choi, Hyung Ran; Cho, Minhaeng

    2018-04-20

    In molecular and cellular biology, dissolved ions and molecules have decisive effects on chemical and biological reactions, conformational stabilities, and functions of small to large biomolecules. Despite major efforts, the current state of understanding of the effects of specific ions, osmolytes, and bioprotecting sugars on the structure and dynamics of water H-bonding networks and proteins is not yet satisfactory. Recently, to gain deeper insight into this subject, we studied various aggregation processes of ions and molecules in high-concentration salt, osmolyte, and sugar solutions with time-resolved vibrational spectroscopy and molecular dynamics simulation methods. It turns out that ions (or solute molecules) have a strong propensity to self-assemble into large and polydisperse aggregates that affect both local and long-range water H-bonding structures. In particular, we have shown that graph-theoretical approaches can be used to elucidate morphological characteristics of large aggregates in various aqueous salt, osmolyte, and sugar solutions. When ion and molecular aggregates in such aqueous solutions are treated as graphs, a variety of graph-theoretical properties, such as graph spectrum, degree distribution, clustering coefficient, minimum path length, and graph entropy, can be directly calculated by considering an ensemble of configurations taken from molecular dynamics trajectories. Here we show percolating behavior exhibited by ion and molecular aggregates upon increase in solute concentration in high solute concentrations and discuss compelling evidence of the isomorphic relation between percolation transitions of ion and molecular aggregates and water H-bonding networks. We anticipate that the combination of graph theory and molecular dynamics simulation methods will be of exceptional use in achieving a deeper understanding of the fundamental physical chemistry of dissolution and in describing the interplay between the self-aggregation of solute

  11. Random graph states, maximal flow and Fuss-Catalan distributions

    International Nuclear Information System (INIS)

    Collins, BenoIt; Nechita, Ion; Zyczkowski, Karol

    2010-01-01

    For any graph consisting of k vertices and m edges we construct an ensemble of random pure quantum states which describe a system composed of 2m subsystems. Each edge of the graph represents a bipartite, maximally entangled state. Each vertex represents a random unitary matrix generated according to the Haar measure, which describes the coupling between subsystems. Dividing all subsystems into two parts, one may study entanglement with respect to this partition. A general technique to derive an expression for the average entanglement entropy of random pure states associated with a given graph is presented. Our technique relies on Weingarten calculus and flow problems. We analyze the statistical properties of spectra of such random density matrices and show for which cases they are described by the free Poissonian (Marchenko-Pastur) distribution. We derive a discrete family of generalized, Fuss-Catalan distributions and explicitly construct graphs which lead to ensembles of random states characterized by these novel distributions of eigenvalues.

  12. Nonlinear radiative heat flux and heat source/sink on entropy generation minimization rate

    Science.gov (United States)

    Hayat, T.; Khan, M. Waleed Ahmed; Khan, M. Ijaz; Alsaedi, A.

    2018-06-01

    Entropy generation minimization in nonlinear radiative mixed convective flow towards a variable thicked surface is addressed. Entropy generation for momentum and temperature is carried out. The source for this flow analysis is stretching velocity of sheet. Transformations are used to reduce system of partial differential equations into ordinary ones. Total entropy generation rate is determined. Series solutions for the zeroth and mth order deformation systems are computed. Domain of convergence for obtained solutions is identified. Velocity, temperature and concentration fields are plotted and interpreted. Entropy equation is studied through nonlinear mixed convection and radiative heat flux. Velocity and temperature gradients are discussed through graphs. Meaningful results are concluded in the final remarks.

  13. New Insight into the Hydrogen Evolution Reaction under Buffered Near-Neutral pH Conditions: Enthalpy and Entropy of Activation

    KAUST Repository

    Shinagawa, Tatsuya

    2016-10-06

    Electrochemical conversion of thermodynamically stable chemicals of water and carbon dioxide is regarded as a core technology for achieving sustainability in our society. In both cases, the electrochemical hydrogen evolution reaction (HER) is a key reaction, particularly at near-neutral pH. This study addresses the kinetic aspects of the HER in buffered near-neutral pH conditions using a variety of electrode materials (W, Ni, Pt, Au, and Cu) over a wide temperature range (299–346 K). When the overall performance was summarized with respect to the binding energy of the reaction intermediate species, a classic volcano-shaped relationship was obtained. Interestingly, the temperature sensitivity analysis disclosed that smaller activation energies did not always lead to higher performance in 1.5 mol L–1 K-phosphate solution (pH 5.8). Detailed analysis of the temperature- and potential-dependent parameters revealed that smaller activation energies coincided with smaller values of the pre-exponential factor in the Arrhenius’ equation (associated with the entropy of activation). Due to the trade-off relationship of enthalpy–entropy compensation in the current system, the conventional approach of mixing elements of lower and higher binding energies to the intermediate species failed: even though Ni–Cu showed lower apparent activation energy, its activity toward the HER was between that of Ni and Cu due to the lowered entropy of activation. This study demonstrates the unrevealed fundamental aspects of the HER in buffered near-neutral condition, which contributes to the rational development of efficient energy and material conversion systems.

  14. Large entropy derived from low-frequency vibrations and its implications for hydrogen storage

    Science.gov (United States)

    Wang, Xiaoxia; Chen, Hongshan

    2018-02-01

    Adsorption and desorption are driven by the energy and entropy competition, but the entropy effect is often ignored in hydrogen storage and the optimal adsorption strength for the ambient storage is controversial in the literature. This letter investigated the adsorption states of the H2 molecule on M-B12C6N6 (M = Li, Na, Mg, Ca, and Sc) and analyzed the correlation among the zero point energy (ZPE), the entropy change, and the adsorption energy and their effects on the delivery capacities. The ZPE has large correction to the adsorption energy due to the light mass of hydrogen. The computations show that the potential energies along the spherical surface centered at the alkali metals are very flat and it leads to large entropy (˜70 J/mol.K) of the adsorbed H2 molecules. The entropy change can compensate the enthalpy change effectively, and the ambient storage can be realized with relatively weak adsorption of ΔH = -12 kJ/mol. The results are encouraging and instructive for the design of hydrogen storage materials.

  15. Enthalpy-Driven RNA Folding: Single-Molecule Thermodynamics of Tetraloop–Receptor Tertiary Interaction†

    Science.gov (United States)

    Fiore, Julie L.; Kraemer, Benedikt; Koberling, Felix; Edmann, Rainer; Nesbitt, David J.

    2010-01-01

    RNA folding thermodynamics are crucial for structure prediction, which requires characterization of both enthalpic and entropic contributions of tertiary motifs to conformational stability. We explore the temperature dependence of RNA folding due to the ubiquitous GAAA tetraloop–receptor docking interaction, exploiting immobilized and freely diffusing single-molecule fluorescence resonance energy transfer (smFRET) methods. The equilibrium constant for intramolecular docking is obtained as a function of temperature (T = 21–47 °C), from which a van’t Hoff analysis yields the enthalpy (ΔH°) and entropy (ΔS°) of docking. Tetraloop–receptor docking is significantly exothermic and entropically unfavorable in 1 mM MgCl2 and 100 mM NaCl, with excellent agreement between immobilized (ΔH° = −17.4 ± 1.6 kcal/mol, and ΔS° = −56.2 ± 5.4 cal mol−1 K−1) and freely diffusing (ΔH° = −17.2 ± 1.6 kcal/mol, and ΔS° = −55.9 ± 5.2 cal mol−1 K−1) species. Kinetic heterogeneity in the tetraloop–receptor construct is unaffected over the temperature range investigated, indicating a large energy barrier for interconversion between the actively docking and nondocking subpopulations. Formation of the tetraloop–receptor interaction can account for ~60% of the ΔH° and ΔS° of P4–P6 domain folding in the Tetrahymena ribozyme, suggesting that it may act as a thermodynamic clamp for the domain. Comparison of the isolated tetraloop–receptor and other tertiary folding thermodynamics supports a theme that enthalpy- versus entropy-driven folding is determined by the number of hydrogen bonding and base stacking interactions. PMID:19186984

  16. An Entropy-Based Adaptive Hybrid Particle Swarm Optimization for Disassembly Line Balancing Problems

    Directory of Open Access Journals (Sweden)

    Shanli Xiao

    2017-11-01

    Full Text Available In order to improve the product disassembly efficiency, the disassembly line balancing problem (DLBP is transformed into a problem of searching for the optimum path in the directed and weighted graph by constructing the disassembly hierarchy information graph (DHIG. Then, combining the characteristic of the disassembly sequence, an entropy-based adaptive hybrid particle swarm optimization algorithm (AHPSO is presented. In this algorithm, entropy is introduced to measure the changing tendency of population diversity, and the dimension learning, crossover and mutation operator are used to increase the probability of producing feasible disassembly solutions (FDS. Performance of the proposed methodology is tested on the primary problem instances available in the literature, and the results are compared with other evolutionary algorithms. The results show that the proposed algorithm is efficient to solve the complex DLBP.

  17. Design of Refractory High-Entropy Alloys

    Science.gov (United States)

    Gao, M. C.; Carney, C. S.; Doğan, Ö. N.; Jablonksi, P. D.; Hawk, J. A.; Alman, D. E.

    2015-11-01

    This report presents a design methodology for refractory high-entropy alloys with a body-centered cubic (bcc) structure using select empirical parameters (i.e., enthalpy of mixing, atomic size difference, Ω-parameter, and electronegativity difference) and CALPHAD approach. Sixteen alloys in equimolar compositions ranging from quinary to ennead systems were designed with experimental verification studies performed on two alloys using x-ray diffraction, energy-dispersive spectroscopy, and scanning electron microscopy. Two bcc phases were identified in the as-cast HfMoNbTaTiVZr, whereas multiple phases formed in the as-cast HfMoNbTaTiVWZr. Observed elemental segregation in the alloys qualitatively agrees with CALPHAD prediction. Comparisons of the thermodynamic mixing properties for liquid and bcc phases using the Miedema model and CALPHAD are presented. This study demonstrates that CALPHAD is more effective in predicting HEA formation than empirical parameters, and new single bcc HEAs are suggested: HfMoNbTiZr, HfMoTaTiZr, NbTaTiVZr, HfMoNbTaTiZr, HfMoTaTiVZr, and MoNbTaTiVZr.

  18. Similarity Measure of Graphs

    Directory of Open Access Journals (Sweden)

    Amine Labriji

    2017-07-01

    Full Text Available The topic of identifying the similarity of graphs was considered as highly recommended research field in the Web semantic, artificial intelligence, the shape recognition and information research. One of the fundamental problems of graph databases is finding similar graphs to a graph query. Existing approaches dealing with this problem are usually based on the nodes and arcs of the two graphs, regardless of parental semantic links. For instance, a common connection is not identified as being part of the similarity of two graphs in cases like two graphs without common concepts, the measure of similarity based on the union of two graphs, or the one based on the notion of maximum common sub-graph (SCM, or the distance of edition of graphs. This leads to an inadequate situation in the context of information research. To overcome this problem, we suggest a new measure of similarity between graphs, based on the similarity measure of Wu and Palmer. We have shown that this new measure satisfies the properties of a measure of similarities and we applied this new measure on examples. The results show that our measure provides a run time with a gain of time compared to existing approaches. In addition, we compared the relevance of the similarity values obtained, it appears that this new graphs measure is advantageous and  offers a contribution to solving the problem mentioned above.

  19. An Accessible Approach to Understanding Entropy and Change

    Science.gov (United States)

    Johnson, Philip

    2018-01-01

    This article challenges the notion that entropy is something to be avoided. A line of argument is presented that is accessible to those not having specialist knowledge and that offers a new perspective to those more familiar with the concept. It shows that temperature is better understood by addressing entropy. Entropy change diagrams are…

  20. Calculating the Prior Probability Distribution for a Causal Network Using Maximum Entropy: Alternative Approaches

    Directory of Open Access Journals (Sweden)

    Michael J. Markham

    2011-07-01

    Full Text Available Some problems occurring in Expert Systems can be resolved by employing a causal (Bayesian network and methodologies exist for this purpose. These require data in a specific form and make assumptions about the independence relationships involved. Methodologies using Maximum Entropy (ME are free from these conditions and have the potential to be used in a wider context including systems consisting of given sets of linear and independence constraints, subject to consistency and convergence. ME can also be used to validate results from the causal network methodologies. Three ME methods for determining the prior probability distribution of causal network systems are considered. The first method is Sequential Maximum Entropy in which the computation of a progression of local distributions leads to the over-all distribution. This is followed by development of the Method of Tribus. The development takes the form of an algorithm that includes the handling of explicit independence constraints. These fall into two groups those relating parents of vertices, and those deduced from triangulation of the remaining graph. The third method involves a variation in the part of that algorithm which handles independence constraints. Evidence is presented that this adaptation only requires the linear constraints and the parental independence constraints to emulate the second method in a substantial class of examples.

  1. Activity-Based Approach for Teaching Aqueous Solubility, Energy, and Entropy

    Science.gov (United States)

    Eisen, Laura; Marano, Nadia; Glazier, Samantha

    2014-01-01

    We describe an activity-based approach for teaching aqueous solubility to introductory chemistry students that provides a more balanced presentation of the roles of energy and entropy in dissolution than is found in most general chemistry textbooks. In the first few activities, students observe that polar substances dissolve in water, whereas…

  2. INTEGRATED APPROACH TO GENERATION OF PRECEDENCE RELATIONS AND PRECEDENCE GRAPHS FOR ASSEMBLY SEQUENCE PLANNING

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    An integrated approach to generation of precedence relations and precedence graphs for assembly sequence planning is presented, which contains more assembly flexibility. The approach involves two stages. Based on the assembly model, the components in the assembly can be divided into partially constrained components and completely constrained components in the first stage, and then geometric precedence relation for every component is generated automatically. According to the result of the first stage, the second stage determines and constructs all precedence graphs. The algorithms of these two stages proposed are verified by two assembly examples.

  3. Vertex maps on graphs -- Perron-Frobenius Theory

    OpenAIRE

    Bernhardt, Chris

    2015-01-01

    The goal of this paper is to describe the connections between Perron-Frobenius theory and vertex maps on graphs. In particular, it is shown how Perron-Frobenius theory gives results about the sets of integers that can arise as periods of periodic orbits, about the concepts of transitivity and topological mixing, and about horseshoes and topological entropy. This is a preprint. The final version will appear in the Journal of Difference Equations and Applications.

  4. Determination of vapor pressures, enthalpies of sublimation, and enthalpies of fusion of benzenetriols

    International Nuclear Information System (INIS)

    Verevkin, Sergey P.; Schick, Christoph

    2004-01-01

    Molar enthalpies of sublimation of 1,2,4-, 1,2,3-, and 1,3,5-tri-hydroxy-benzene, were obtained from the temperature dependence of the vapor pressure measured by the transpiration method. The molar enthalpies of fusion and molar heat capacities of these compounds were measured by DSC. The measured data sets of vaporization, sublimation and fusion enthalpies were checked for internal consistency. Strength of the inter- and intra-molecular hydrogen bonding in di- and tri-hydroxy-benzenes have been assessed

  5. PNNL: A Supervised Maximum Entropy Approach to Word Sense Disambiguation

    Energy Technology Data Exchange (ETDEWEB)

    Tratz, Stephen C.; Sanfilippo, Antonio P.; Gregory, Michelle L.; Chappell, Alan R.; Posse, Christian; Whitney, Paul D.

    2007-06-23

    In this paper, we described the PNNL Word Sense Disambiguation system as applied to the English All-Word task in Se-mEval 2007. We use a supervised learning approach, employing a large number of features and using Information Gain for dimension reduction. Our Maximum Entropy approach combined with a rich set of features produced results that are significantly better than baseline and are the highest F-score for the fined-grained English All-Words subtask.

  6. Graph Transforming Java Data

    NARCIS (Netherlands)

    de Mol, M.J.; Rensink, Arend; Hunt, James J.

    This paper introduces an approach for adding graph transformation-based functionality to existing JAVA programs. The approach relies on a set of annotations to identify the intended graph structure, as well as on user methods to manipulate that structure, within the user’s own JAVA class

  7. A new entropy based method for computing software structural complexity

    CERN Document Server

    Roca, J L

    2002-01-01

    In this paper a new methodology for the evaluation of software structural complexity is described. It is based on the entropy evaluation of the random uniform response function associated with the so called software characteristic function SCF. The behavior of the SCF with the different software structures and their relationship with the number of inherent errors is investigated. It is also investigated how the entropy concept can be used to evaluate the complexity of a software structure considering the SCF as a canonical representation of the graph associated with the control flow diagram. The functions, parameters and algorithms that allow to carry out this evaluation are also introduced. After this analytic phase follows the experimental phase, verifying the consistency of the proposed metric and their boundary conditions. The conclusion is that the degree of software structural complexity can be measured as the entropy of the random uniform response function of the SCF. That entropy is in direct relation...

  8. A Community-Aware Approach to Minimizing Dissemination in Graphs

    KAUST Repository

    Zhang, Chuxu

    2017-08-02

    Given a graph, can we minimize the spread of an entity (such as a meme or a virus) while maintaining the graph’s community structure (defined as groups of nodes with denser intra-connectivity than inter-connectivity)? At first glance, these two objectives seem at odds with each other. To minimize dissemination, nodes or links are often deleted to reduce the graph’s connectivity. These deletions can (and often do) destroy the graph’s community structure, which is an important construct in real-world settings (e.g., communities promote trust among their members). We utilize rewiring of links to achieve both objectives. Examples of rewiring in real life are prevalent, such as purchasing products from a new farm since the local farm has signs of mad cow disease; getting information from a new source after a disaster since your usual source is no longer available, etc. Our community-aware approach, called constrCRlink (short for Constraint Community Relink), preserves (on average) 98.6% of the efficacy of the best community-agnostic link-deletion approach (namely, NetMelt+), but changes the original community structure of the graph by only 4.5%. In contrast, NetMelt+ changes 13.6% of the original community structure.

  9. Graph approach to the gradient expansion of density functionals

    International Nuclear Information System (INIS)

    Kozlowski, P.M.; Nalewajski, R.F.

    1986-01-01

    A graph representation of terms in the gradient expansion of the kinetic energy density functional is presented. They briefly discuss the implications of the virial theorem for the graph structure and relations between possible graphs at a given order of expansion

  10. Information Retrieval and Graph Analysis Approaches for Book Recommendation

    OpenAIRE

    Chahinez Benkoussas; Patrice Bellot

    2015-01-01

    A combination of multiple information retrieval approaches is proposed for the purpose of book recommendation. In this paper, book recommendation is based on complex user's query. We used different theoretical retrieval models: probabilistic as InL2 (Divergence from Randomness model) and language model and tested their interpolated combination. Graph analysis algorithms such as PageRank have been successful in Web environments. We consider the application of this algorithm in a new retrieval ...

  11. Thermodynamic study of rhodamine 123-calf thymus DNA interaction: determination of calorimetric enthalpy by optical melting study.

    Science.gov (United States)

    Masum, Abdulla Al; Chakraborty, Maharudra; Pandya, Prateek; Halder, Umesh Chandra; Islam, Md Maidul; Mukhopadhyay, Subrata

    2014-11-20

    In this paper, the interaction of rhodamine123 (R123) with calf thymus DNA has been studied using molecular modeling and other biophysical methods like UV-vis spectroscopy, fluoremetry, optical melting, isothermal titration calorimetry, and circular dichroic studies. Results showed that the binding energy is about -6 to -8 kcal/mol, and the binding process is favored by both negative enthalpy change and positive entropy change. A new method to determine different thermodynamic properties like calorimetric enthalpy and heat capacity change has been introduced in this paper. The obtained data has been crossed-checked by other methods. After dissecting the free-energy contribution, it was observed that the binding was favored by both negative hydrophobic free energy and negative molecular free energy which compensated for the positive free energies due to the conformational change loss of rotational and transitional freedom of the DNA helix.

  12. Entropy of quasiblack holes

    International Nuclear Information System (INIS)

    Lemos, Jose P. S.; Zaslavskii, Oleg B.

    2010-01-01

    We trace the origin of the black hole entropy S, replacing a black hole by a quasiblack hole. Let the boundary of a static body approach its own gravitational radius, in such a way that a quasihorizon forms. We show that if the body is thermal with the temperature taking the Hawking value at the quasihorizon limit, it follows, in the nonextremal case, from the first law of thermodynamics that the entropy approaches the Bekenstein-Hawking value S=A/4. In this setup, the key role is played by the surface stresses on the quasihorizon and one finds that the entropy comes from the quasihorizon surface. Any distribution of matter inside the surface leads to the same universal value for the entropy in the quasihorizon limit. This can be of some help in the understanding of black hole entropy. Other similarities between black holes and quasiblack holes such as the mass formulas for both objects had been found previously. We also discuss the entropy for extremal quasiblack holes, a more subtle issue.

  13. Prediction of failure enthalpy and reliability of irradiated fuel rod under reactivity-initiated accidents by means of statistical approach

    International Nuclear Information System (INIS)

    Nam, Cheol; Choi, Byeong Kwon; Jeong, Yong Hwan; Jung, Youn Ho

    2001-01-01

    During the last decade, the failure behavior of high-burnup fuel rods under RIA has been an extensive concern since observations of fuel rod failures at low enthalpy. Of great importance is placed on failure prediction of fuel rod in the point of licensing criteria and safety in extending burnup achievement. To address the issue, a statistics-based methodology is introduced to predict failure probability of irradiated fuel rods. Based on RIA simulation results in literature, a failure enthalpy correlation for irradiated fuel rod is constructed as a function of oxide thickness, fuel burnup, and pulse width. From the failure enthalpy correlation, a single damage parameter, equivalent enthalpy, is defined to reflect the effects of the three primary factors as well as peak fuel enthalpy. Moreover, the failure distribution function with equivalent enthalpy is derived, applying a two-parameter Weibull statistical model. Using these equations, the sensitivity analysis is carried out to estimate the effects of burnup, corrosion, peak fuel enthalpy, pulse width and cladding materials used

  14. Entropy for Mechanically Vibrating Systems

    Science.gov (United States)

    Tufano, Dante

    The research contained within this thesis deals with the subject of entropy as defined for and applied to mechanically vibrating systems. This work begins with an overview of entropy as it is understood in the fields of classical thermodynamics, information theory, statistical mechanics, and statistical vibroacoustics. Khinchin's definition of entropy, which is the primary definition used for the work contained in this thesis, is introduced in the context of vibroacoustic systems. The main goal of this research is to to establish a mathematical framework for the application of Khinchin's entropy in the field of statistical vibroacoustics by examining the entropy context of mechanically vibrating systems. The introduction of this thesis provides an overview of statistical energy analysis (SEA), a modeling approach to vibroacoustics that motivates this work on entropy. The objective of this thesis is given, and followed by a discussion of the intellectual merit of this work as well as a literature review of relevant material. Following the introduction, an entropy analysis of systems of coupled oscillators is performed utilizing Khinchin's definition of entropy. This analysis develops upon the mathematical theory relating to mixing entropy, which is generated by the coupling of vibroacoustic systems. The mixing entropy is shown to provide insight into the qualitative behavior of such systems. Additionally, it is shown that the entropy inequality property of Khinchin's entropy can be reduced to an equality using the mixing entropy concept. This equality can be interpreted as a facet of the second law of thermodynamics for vibroacoustic systems. Following this analysis, an investigation of continuous systems is performed using Khinchin's entropy. It is shown that entropy analyses using Khinchin's entropy are valid for continuous systems that can be decomposed into a finite number of modes. The results are shown to be analogous to those obtained for simple oscillators

  15. A Multi-Level Middle-Out Cross-Zooming Approach for Large Graph Analytics

    Energy Technology Data Exchange (ETDEWEB)

    Wong, Pak C.; Mackey, Patrick S.; Cook, Kristin A.; Rohrer, Randall M.; Foote, Harlan P.; Whiting, Mark A.

    2009-10-11

    This paper presents a working graph analytics model that embraces the strengths of the traditional top-down and bottom-up approaches with a resilient crossover concept to exploit the vast middle-ground information overlooked by the two extreme analytical approaches. Our graph analytics model is developed in collaboration with researchers and users, who carefully studied the functional requirements that reflect the critical thinking and interaction pattern of a real-life intelligence analyst. To evaluate the model, we implement a system prototype, known as GreenHornet, which allows our analysts to test the theory in practice, identify the technological and usage-related gaps in the model, and then adapt the new technology in their work space. The paper describes the implementation of GreenHornet and compares its strengths and weaknesses against the other prevailing models and tools.

  16. Two dissimilar approaches to dynamical systems on hyper MV -algebras and their information entropy

    Science.gov (United States)

    Mehrpooya, Adel; Ebrahimi, Mohammad; Davvaz, Bijan

    2017-09-01

    Measuring the flow of information that is related to the evolution of a system which is modeled by applying a mathematical structure is of capital significance for science and usually for mathematics itself. Regarding this fact, a major issue in concern with hyperstructures is their dynamics and the complexity of the varied possible dynamics that exist over them. Notably, the dynamics and uncertainty of hyper MV -algebras which are hyperstructures and extensions of a central tool in infinite-valued Lukasiewicz propositional calculus that models many valued logics are of primary concern. Tackling this problem, in this paper we focus on the subject of dynamical systems on hyper MV -algebras and their entropy. In this respect, we adopt two varied approaches. One is the set-based approach in which hyper MV -algebra dynamical systems are developed by employing set functions and set partitions. By the other method that is based on points and point partitions, we establish the concept of hyper injective dynamical systems on hyper MV -algebras. Next, we study the notion of entropy for both kinds of systems. Furthermore, we consider essential ergodic characteristics of those systems and their entropy. In particular, we introduce the concept of isomorphic hyper injective and hyper MV -algebra dynamical systems, and we demonstrate that isomorphic systems have the same entropy. We present a couple of theorems in order to help calculate entropy. In particular, we prove a contemporary version of addition and Kolmogorov-Sinai Theorems. Furthermore, we provide a comparison between the indispensable properties of hyper injective and semi-independent dynamical systems. Specifically, we present and prove theorems that draw comparisons between the entropies of such systems. Lastly, we discuss some possible relationships between the theories of hyper MV -algebra and MV -algebra dynamical systems.

  17. Wavelet entropy and directed acyclic graph support vector machine for detection of patients with unilateral hearing loss in MRI scanning

    Directory of Open Access Journals (Sweden)

    Shuihua Wang

    2016-10-01

    Full Text Available (Aim Sensorineural hearing loss (SNHL is correlated to many neurodegenerative disease. Now more and more computer vision based methods are using to detect it in an automatic way. (Materials We have in total 49 subjects, scanned by 3.0T MRI (Siemens Medical Solutions, Erlangen, Germany. The subjects contain 14 patients with right-sided hearing loss (RHL, 15 patients with left-sided hearing loss (LHL, and 20 healthy controls (HC. (Method We treat this as a three-class classification problem: RHL, LHL, and HC. Wavelet entropy (WE was selected from the magnetic resonance images of each subjects, and then submitted to a directed acyclic graph support vector machine (DAG-SVM. (Results The 10 repetition results of 10-fold cross validation shows 3-level decomposition will yield an overall accuracy of 95.10% for this three-class classification problem, higher than feedforward neural network, decision tree, and naive Bayesian classifier. (Conclusions This computer-aided diagnosis system is promising. We hope this study can attract more computer vision method for detecting hearing loss.

  18. Bayesian Reliability Estimation for Deteriorating Systems with Limited Samples Using the Maximum Entropy Approach

    OpenAIRE

    Xiao, Ning-Cong; Li, Yan-Feng; Wang, Zhonglai; Peng, Weiwen; Huang, Hong-Zhong

    2013-01-01

    In this paper the combinations of maximum entropy method and Bayesian inference for reliability assessment of deteriorating system is proposed. Due to various uncertainties, less data and incomplete information, system parameters usually cannot be determined precisely. These uncertainty parameters can be modeled by fuzzy sets theory and the Bayesian inference which have been proved to be useful for deteriorating systems under small sample sizes. The maximum entropy approach can be used to cal...

  19. A Modal-Logic Based Graph Abstraction

    NARCIS (Netherlands)

    Bauer, J.; Boneva, I.B.; Kurban, M.E.; Rensink, Arend; Ehrig, H; Heckel, R.; Rozenberg, G.; Taentzer, G.

    2008-01-01

    Infinite or very large state spaces often prohibit the successful verification of graph transformation systems. Abstract graph transformation is an approach that tackles this problem by abstracting graphs to abstract graphs of bounded size and by lifting application of productions to abstract

  20. The enthalpy of sublimation of cubane

    International Nuclear Information System (INIS)

    Bashir-Hashemi, A.; Chickos, James S.; Hanshaw, William; Zhao Hui; Farivar, Behzad S.; Liebman, Joel F.

    2004-01-01

    The sublimation enthalpy of cubane, a key reference material for force field and quantum mechanical computations, was measured by combining the vaporization enthalpy at T = 298.15 K to the sum of the fusion enthalpy measured at T = 405 K and a solid-solid phase transition that occurs at T 394 K. The fusion and solid-solid phase transitions were measured previously. A sublimation enthalpy value of (55.2 ± 2.0) kJ mol -1 at T = 298.15 K was obtained. This value compares quite favorably the value obtained by comparing the sublimation enthalpy of similar substances as a function of their molar masses but is at odds with earlier measurements

  1. The enthalpy of sublimation of cubane

    Energy Technology Data Exchange (ETDEWEB)

    Bashir-Hashemi, A.; Chickos, James S.; Hanshaw, William; Zhao Hui; Farivar, Behzad S.; Liebman, Joel F

    2004-12-15

    The sublimation enthalpy of cubane, a key reference material for force field and quantum mechanical computations, was measured by combining the vaporization enthalpy at T = 298.15 K to the sum of the fusion enthalpy measured at T = 405 K and a solid-solid phase transition that occurs at T 394 K. The fusion and solid-solid phase transitions were measured previously. A sublimation enthalpy value of (55.2 {+-} 2.0) kJ mol{sup -1} at T = 298.15 K was obtained. This value compares quite favorably the value obtained by comparing the sublimation enthalpy of similar substances as a function of their molar masses but is at odds with earlier measurements.

  2. Validation of accuracy and stability of numerical simulation for 2-D heat transfer system by an entropy production approach

    Directory of Open Access Journals (Sweden)

    Brohi Ali Anwar

    2017-01-01

    Full Text Available The entropy production in 2-D heat transfer system has been analyzed systematically by using the finite volume method, to develop new criteria for the numerical simulation in case of multidimensional systems, with the aid of the CFD codes. The steady-state heat conduction problem has been investigated for entropy production, and the entropy production profile has been calculated based upon the current approach. From results for 2-D heat conduction, it can be found that the stability of entropy production profile exhibits a better agreement with the exact solution accordingly, and the current approach is effective for measuring the accuracy and stability of numerical simulations for heat transfer problems.

  3. Enthalpies of sublimation of fullerenes by thermogravimetry

    Energy Technology Data Exchange (ETDEWEB)

    Martínez-Herrera, Melchor; Campos, Myriam; Torres, Luis Alfonso; Rojas, Aarón, E-mail: arojas@cinvestav.mx

    2015-12-20

    Graphical abstract: - Highlights: • Enthalpies of sublimation of fullerenes were measured by thermogravimetry. • Results of enthalpies of sublimation are comparable with data reported in literature. • Not previously reported enthalpy of sublimation of C{sub 78} is supplied in this work. • Enthalpies of sublimation show a strong dependence with the number of carbon atoms in the cluster. • Enthalpies of sublimation are congruent with dispersion forces ruling cohesion of solid fullerene. - Abstract: The enthalpies of sublimation of fullerenes, as measured in the interval of 810–1170 K by thermogravimetry and applying the Langmuir equation, are reported. The detailed experimental procedure and its application to fullerenes C{sub 60}, C{sub 70}, C{sub 76}, C{sub 78} and C{sub 84} are supplied. The accuracy and uncertainty associated with the experimental results of the enthalpy of sublimation of these fullerenes show that the reliability of the measurements is comparable to that of other indirect high-temperature methods. The results also indicate that the enthalpy of sublimation increases proportionally to the number of carbon atoms in the cluster but there is also a strong correlation between the enthalpy of sublimation and the polarizability of each fullerene.

  4. ESIP's Earth Science Knowledge Graph (ESKG) Testbed Project: An Automatic Approach to Building Interdisciplinary Earth Science Knowledge Graphs to Improve Data Discovery

    Science.gov (United States)

    McGibbney, L. J.; Jiang, Y.; Burgess, A. B.

    2017-12-01

    Big Earth observation data have been produced, archived and made available online, but discovering the right data in a manner that precisely and efficiently satisfies user needs presents a significant challenge to the Earth Science (ES) community. An emerging trend in information retrieval community is to utilize knowledge graphs to assist users in quickly finding desired information from across knowledge sources. This is particularly prevalent within the fields of social media and complex multimodal information processing to name but a few, however building a domain-specific knowledge graph is labour-intensive and hard to keep up-to-date. In this work, we update our progress on the Earth Science Knowledge Graph (ESKG) project; an ESIP-funded testbed project which provides an automatic approach to building a dynamic knowledge graph for ES to improve interdisciplinary data discovery by leveraging implicit, latent existing knowledge present within across several U.S Federal Agencies e.g. NASA, NOAA and USGS. ESKG strengthens ties between observations and user communities by: 1) developing a knowledge graph derived from various sources e.g. Web pages, Web Services, etc. via natural language processing and knowledge extraction techniques; 2) allowing users to traverse, explore, query, reason and navigate ES data via knowledge graph interaction. ESKG has the potential to revolutionize the way in which ES communities interact with ES data in the open world through the entity, spatial and temporal linkages and characteristics that make it up. This project enables the advancement of ESIP collaboration areas including both Discovery and Semantic Technologies by putting graph information right at our fingertips in an interactive, modern manner and reducing the efforts to constructing ontology. To demonstrate the ESKG concept, we will demonstrate use of our framework across NASA JPL's PO.DAAC, NOAA's Earth Observation Requirements Evaluation System (EORES) and various USGS

  5. Visibility graph approach to exchange rate series

    Science.gov (United States)

    Yang, Yue; Wang, Jianbo; Yang, Huijie; Mang, Jingshi

    2009-10-01

    By means of a visibility graph, we investigate six important exchange rate series. It is found that the series convert into scale-free and hierarchically structured networks. The relationship between the scaling exponents of the degree distributions and the Hurst exponents obeys the analytical prediction for fractal Brownian motions. The visibility graph can be used to obtain reliable values of Hurst exponents of the series. The characteristics are explained by using the multifractal structures of the series. The exchange rate of EURO to Japanese Yen is widely used to evaluate risk and to estimate trends in speculative investments. Interestingly, the hierarchies of the visibility graphs for the exchange rate series of these two currencies are significantly weak compared with that of the other series.

  6. Uniform Single Valued Neutrosophic Graphs

    Directory of Open Access Journals (Sweden)

    S. Broumi

    2017-09-01

    Full Text Available In this paper, we propose a new concept named the uniform single valued neutrosophic graph. An illustrative example and some properties are examined. Next, we develop an algorithmic approach for computing the complement of the single valued neutrosophic graph. A numerical example is demonstrated for computing the complement of single valued neutrosophic graphs and uniform single valued neutrosophic graph.

  7. Understanding Chemical Equilibrium Using Entropy Analysis: The Relationship between [delta]S[subscript tot](sys[superscript o]) and the Equilibrium Constant

    Science.gov (United States)

    Bindel, Thomas H.

    2010-01-01

    Entropy analyses as a function of the extent of reaction are presented for a number of physicochemical processes, including vaporization of a liquid, dimerization of nitrogen dioxide, and the autoionization of water. Graphs of the total entropy change versus the extent of reaction give a visual representation of chemical equilibrium and the second…

  8. GoFFish: A Sub-Graph Centric Framework for Large-Scale Graph Analytics1

    Energy Technology Data Exchange (ETDEWEB)

    Simmhan, Yogesh; Kumbhare, Alok; Wickramaarachchi, Charith; Nagarkar, Soonil; Ravi, Santosh; Raghavendra, Cauligi; Prasanna, Viktor

    2014-08-25

    Large scale graph processing is a major research area for Big Data exploration. Vertex centric programming models like Pregel are gaining traction due to their simple abstraction that allows for scalable execution on distributed systems naturally. However, there are limitations to this approach which cause vertex centric algorithms to under-perform due to poor compute to communication overhead ratio and slow convergence of iterative superstep. In this paper we introduce GoFFish a scalable sub-graph centric framework co-designed with a distributed persistent graph storage for large scale graph analytics on commodity clusters. We introduce a sub-graph centric programming abstraction that combines the scalability of a vertex centric approach with the flexibility of shared memory sub-graph computation. We map Connected Components, SSSP and PageRank algorithms to this model to illustrate its flexibility. Further, we empirically analyze GoFFish using several real world graphs and demonstrate its significant performance improvement, orders of magnitude in some cases, compared to Apache Giraph, the leading open source vertex centric implementation. We map Connected Components, SSSP and PageRank algorithms to this model to illustrate its flexibility. Further, we empirically analyze GoFFish using several real world graphs and demonstrate its significant performance improvement, orders of magnitude in some cases, compared to Apache Giraph, the leading open source vertex centric implementation.

  9. Quantitative graph theory mathematical foundations and applications

    CERN Document Server

    Dehmer, Matthias

    2014-01-01

    The first book devoted exclusively to quantitative graph theory, Quantitative Graph Theory: Mathematical Foundations and Applications presents and demonstrates existing and novel methods for analyzing graphs quantitatively. Incorporating interdisciplinary knowledge from graph theory, information theory, measurement theory, and statistical techniques, this book covers a wide range of quantitative-graph theoretical concepts and methods, including those pertaining to real and random graphs such as:Comparative approaches (graph similarity or distance)Graph measures to characterize graphs quantitat

  10. Graphing trillions of triangles.

    Science.gov (United States)

    Burkhardt, Paul

    2017-07-01

    The increasing size of Big Data is often heralded but how data are transformed and represented is also profoundly important to knowledge discovery, and this is exemplified in Big Graph analytics. Much attention has been placed on the scale of the input graph but the product of a graph algorithm can be many times larger than the input. This is true for many graph problems, such as listing all triangles in a graph. Enabling scalable graph exploration for Big Graphs requires new approaches to algorithms, architectures, and visual analytics. A brief tutorial is given to aid the argument for thoughtful representation of data in the context of graph analysis. Then a new algebraic method to reduce the arithmetic operations in counting and listing triangles in graphs is introduced. Additionally, a scalable triangle listing algorithm in the MapReduce model will be presented followed by a description of the experiments with that algorithm that led to the current largest and fastest triangle listing benchmarks to date. Finally, a method for identifying triangles in new visual graph exploration technologies is proposed.

  11. On the Distribution of Random Geometric Graphs

    DEFF Research Database (Denmark)

    Badiu, Mihai Alin; Coon, Justin P.

    2018-01-01

    as a measure of the graph’s topological uncertainty (or information content). Moreover, the distribution is also relevant for determining average network performance or designing protocols. However, a major impediment in deducing the graph distribution is that it requires the joint probability distribution......Random geometric graphs (RGGs) are commonly used to model networked systems that depend on the underlying spatial embedding. We concern ourselves with the probability distribution of an RGG, which is crucial for studying its random topology, properties (e.g., connectedness), or Shannon entropy...... of the n(n − 1)/2 distances between n nodes randomly distributed in a bounded domain. As no such result exists in the literature, we make progress by obtaining the joint distribution of the distances between three nodes confined in a disk in R 2. This enables the calculation of the probability distribution...

  12. Graph Sampling for Covariance Estimation

    KAUST Repository

    Chepuri, Sundeep Prabhakar

    2017-04-25

    In this paper the focus is on subsampling as well as reconstructing the second-order statistics of signals residing on nodes of arbitrary undirected graphs. Second-order stationary graph signals may be obtained by graph filtering zero-mean white noise and they admit a well-defined power spectrum whose shape is determined by the frequency response of the graph filter. Estimating the graph power spectrum forms an important component of stationary graph signal processing and related inference tasks such as Wiener prediction or inpainting on graphs. The central result of this paper is that by sampling a significantly smaller subset of vertices and using simple least squares, we can reconstruct the second-order statistics of the graph signal from the subsampled observations, and more importantly, without any spectral priors. To this end, both a nonparametric approach as well as parametric approaches including moving average and autoregressive models for the graph power spectrum are considered. The results specialize for undirected circulant graphs in that the graph nodes leading to the best compression rates are given by the so-called minimal sparse rulers. A near-optimal greedy algorithm is developed to design the subsampling scheme for the non-parametric and the moving average models, whereas a particular subsampling scheme that allows linear estimation for the autoregressive model is proposed. Numerical experiments on synthetic as well as real datasets related to climatology and processing handwritten digits are provided to demonstrate the developed theory.

  13. Standard molar enthalpies of formation of 2-, 3- and 4-cyanobenzoic acids

    International Nuclear Information System (INIS)

    Ribeiro da Silva, Manuel A.V.; Amaral, Luisa M.P.F.; Boaventura, Cristina R.P.; Gomes, Jose R.B.

    2008-01-01

    The standard (p 0 = 0.1 MPa) molar enthalpies of formation of 2-, 3- and 4-cyanobenzoic acids were derived from their standard molar energies of combustion, in oxygen, at T = 298.15 K, measured by static bomb combustion calorimetry. The Calvet high temperature vacuum sublimation technique was used to measure the enthalpies of sublimation of 2- and 3-cyanobenzoic acids. The standard molar enthalpies of formation of the three compounds, in the gaseous phase, at T = 298.15 K, have been derived from the corresponding standard molar enthalpies of formation in the condensed phase and standard molar enthalpies for phase transition. The results obtained are -(150.7 ± 2.0) kJ . mol -1 , -(153.6 ± 1.7) kJ . mol -1 and -(157.1 ± 1.4) kJ . mol -1 for 2-cyano, 3-cyano and 4-cyanobenzoic acids, respectively. Standard molar enthalpies of formation were also estimated by employing two different methodologies: one based on the Cox scheme and the other one based on several different computational approaches. The calculated values show a good agreement with the experimental values obtained in this work

  14. Low-temperature heat capacities and standard molar enthalpy of formation of N-methylnorephedrine C211H17NO(s)

    Institute of Scientific and Technical Information of China (English)

    Di You-Ying; Wang Da-Qi; Shi Quan; Tan Zhi-Cheng

    2008-01-01

    This paper reports that low-temperature heat capacities of N-methylnorephedrine C11H17NO(s) have been mea- sured by a precision automated adiabatic calorimeter over the temperature range from T=78 K to T=400 K. A solid to liquid phase transition of the compound was found in the heat capacity curve in the temperature range of T=342- 364 K. The peak temperature, molar enthalpy and entropy of fusion of the substance were determined. The experimental values of the molar heat capacities in the temperature regions of T=78-342 K and T=364-400 K were fitted to two poly- nomial equations of heat capacities with the reduced temperatures by least squares method. The smoothed molar heat capacities and thermodynamic functions of N-methylnorephedrine C11H17NO(s) relative to the standard refer- ence temperature 298.15 K were calculated based on the fitted polynomials and tabulated with an interval of 5 K. The constant-volume energy of combustion of the compound at T=298.15 K was measured by means of an isoperibol preci- sion oxygen-bomb combustion calorimeter. The standard molar enthalpy of combustion of the sample was calculated. The standard molar enthalpy of formation of the compound was determined from the combustion enthalpy and other auxiliary thermodynamic data through a Hess thermochemical cycle.

  15. An integrated approach for solving a MCDM problem, Combination of Entropy Fuzzy and F-PROMETHEE techniques

    Directory of Open Access Journals (Sweden)

    Amin Shahmardan

    2013-09-01

    Full Text Available Purpose: The intention of this paper is the presentation of a new integrated approach for solving a multi attribute decision making problem by the use of Entropy Fuzzy and F- PROMETHEE (fuzzy preference ranking method for enrichment evaluation techniques. Design/methodology/approach: In these sorts of multi attribute decision making problem, a number of criteria and alternatives are put forward as input data. Ranking of these alternatives according to mentioned criteria is regarded as the outcome of solving these kinds of problems. Initially, weights of criteria are determined by implementation of Entropy Fuzzy method. According to determined weights, F-PROMETHEE method is exerted to rank these alternatives in terms of desirability of DM (decision maker. Findings: Being in an uncertain environment and vagueness of DM’s judgments, lead us to implement an algorithm which can deal with these constraints properly. This technique namely called Entropy Fuzzy as a weighting method and F-PROMETHEE is performed to fulfill this approach more precisely according to tangible and intangible aspects. The main finding of applied approach is the final ranking of alternatives helping DM to have a more reliable decision. Originality/Value: The main contribution of this approach is the giving real significance to DM’s attitudes about mentioned criteria in determined alternatives which is not elucidate in former approaches like Analytical Hierarchy Process (AHP. Furthermore, previous methods like Shanon Entropy do not pay attention sufficiently to satisfaction degree of each criterion in proposed alternatives, regarding to DM’s statements. Comprehensive explanations about these procedures have been made in miscellaneous sections of this article.

  16. A Parallel Approach for Frequent Subgraph Mining in a Single Large Graph Using Spark

    Directory of Open Access Journals (Sweden)

    Fengcai Qiao

    2018-02-01

    Full Text Available Frequent subgraph mining (FSM plays an important role in graph mining, attracting a great deal of attention in many areas, such as bioinformatics, web data mining and social networks. In this paper, we propose SSiGraM (Spark based Single Graph Mining, a Spark based parallel frequent subgraph mining algorithm in a single large graph. Aiming to approach the two computational challenges of FSM, we conduct the subgraph extension and support evaluation parallel across all the distributed cluster worker nodes. In addition, we also employ a heuristic search strategy and three novel optimizations: load balancing, pre-search pruning and top-down pruning in the support evaluation process, which significantly improve the performance. Extensive experiments with four different real-world datasets demonstrate that the proposed algorithm outperforms the existing GraMi (Graph Mining algorithm by an order of magnitude for all datasets and can work with a lower support threshold.

  17. Simplicial complexes of graphs

    CERN Document Server

    Jonsson, Jakob

    2008-01-01

    A graph complex is a finite family of graphs closed under deletion of edges. Graph complexes show up naturally in many different areas of mathematics, including commutative algebra, geometry, and knot theory. Identifying each graph with its edge set, one may view a graph complex as a simplicial complex and hence interpret it as a geometric object. This volume examines topological properties of graph complexes, focusing on homotopy type and homology. Many of the proofs are based on Robin Forman's discrete version of Morse theory. As a byproduct, this volume also provides a loosely defined toolbox for attacking problems in topological combinatorics via discrete Morse theory. In terms of simplicity and power, arguably the most efficient tool is Forman's divide and conquer approach via decision trees; it is successfully applied to a large number of graph and digraph complexes.

  18. Structure of metal β-diketonates and their enthalpies of vaporization

    International Nuclear Information System (INIS)

    Domrachev, G.A.; Sevast'yanov, V.G.; Zakharov, L.N.; Krasnodubskaya, S.V.; AN SSSR, Moscow. Inst. Obshchej i Neorganicheskoj Khimii)

    1987-01-01

    Using the method of additive schemes in combinaion with the structural estimation of the degree of screening of the central atom and other elements of β-diketonate molecule while analyzing the experimental enthalpies of vaporization, the contributions of separate fragments of complexes into the enthalpy of vaporization are found. It is shown that energies of intermolecular interaction in a condensed phase of monomeric metal β-diketonates with identical substituents do not depend on the central atom type. The enthalpies of dimer dissociation in a series of rare earth dipivaloylmethanates calculated. The proposed approach is advisable fo selecting forms of metal β-diketonates, the most suitable for the purposes of deep purificaion, which are characterized by maximum chemical and physico-chemical selectivity with respect to impurities, chemical inertness to equipment material, container, etc

  19. Excess Entropy Production in Quantum System: Quantum Master Equation Approach

    Science.gov (United States)

    Nakajima, Satoshi; Tokura, Yasuhiro

    2017-12-01

    For open systems described by the quantum master equation (QME), we investigate the excess entropy production under quasistatic operations between nonequilibrium steady states. The average entropy production is composed of the time integral of the instantaneous steady entropy production rate and the excess entropy production. We propose to define average entropy production rate using the average energy and particle currents, which are calculated by using the full counting statistics with QME. The excess entropy production is given by a line integral in the control parameter space and its integrand is called the Berry-Sinitsyn-Nemenman (BSN) vector. In the weakly nonequilibrium regime, we show that BSN vector is described by ln \\breve{ρ }_0 and ρ _0 where ρ _0 is the instantaneous steady state of the QME and \\breve{ρ }_0 is that of the QME which is given by reversing the sign of the Lamb shift term. If the system Hamiltonian is non-degenerate or the Lamb shift term is negligible, the excess entropy production approximately reduces to the difference between the von Neumann entropies of the system. Additionally, we point out that the expression of the entropy production obtained in the classical Markov jump process is different from our result and show that these are approximately equivalent only in the weakly nonequilibrium regime.

  20. Molecular simulation of excess isotherm and excess enthalpy change in gas-phase adsorption.

    Science.gov (United States)

    Do, D D; Do, H D; Nicholson, D

    2009-01-29

    We present a new approach to calculating excess isotherm and differential enthalpy of adsorption on surfaces or in confined spaces by the Monte Carlo molecular simulation method. The approach is very general and, most importantly, is unambiguous in its application to any configuration of solid structure (crystalline, graphite layer or disordered porous glass), to any type of fluid (simple or complex molecule), and to any operating conditions (subcritical or supercritical). The behavior of the adsorbed phase is studied using the partial molar energy of the simulation box. However, to characterize adsorption for comparison with experimental data, the isotherm is best described by the excess amount, and the enthalpy of adsorption is defined as the change in the total enthalpy of the simulation box with the change in the excess amount, keeping the total number (gas + adsorbed phases) constant. The excess quantities (capacity and energy) require a choice of a reference gaseous phase, which is defined as the adsorptive gas phase occupying the accessible volume and having a density equal to the bulk gas density. The accessible volume is defined as the mean volume space accessible to the center of mass of the adsorbate under consideration. With this choice, the excess isotherm passes through a maximum but always remains positive. This is in stark contrast to the literature where helium void volume is used (which is always greater than the accessible volume) and the resulting excess can be negative. Our definition of enthalpy change is equivalent to the difference between the partial molar enthalpy of the gas phase and the partial molar enthalpy of the adsorbed phase. There is no need to assume ideal gas or negligible molar volume of the adsorbed phase as is traditionally done in the literature. We illustrate this new approach with adsorption of argon, nitrogen, and carbon dioxide under subcritical and supercritical conditions.

  1. Weighted fractional permutation entropy and fractional sample entropy for nonlinear Potts financial dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Kaixuan, E-mail: kaixuanxubjtu@yeah.net; Wang, Jun

    2017-02-26

    In this paper, recently introduced permutation entropy and sample entropy are further developed to the fractional cases, weighted fractional permutation entropy (WFPE) and fractional sample entropy (FSE). The fractional order generalization of information entropy is utilized in the above two complexity approaches, to detect the statistical characteristics of fractional order information in complex systems. The effectiveness analysis of proposed methods on the synthetic data and the real-world data reveals that tuning the fractional order allows a high sensitivity and more accurate characterization to the signal evolution, which is useful in describing the dynamics of complex systems. Moreover, the numerical research on nonlinear complexity behaviors is compared between the returns series of Potts financial model and the actual stock markets. And the empirical results confirm the feasibility of the proposed model. - Highlights: • Two new entropy approaches for estimation of nonlinear complexity are proposed for the financial market. • Effectiveness analysis of proposed methods is presented and their respective features are studied. • Empirical research of proposed analysis on seven world financial market indices. • Numerical simulation of Potts financial dynamics is preformed for nonlinear complexity behaviors.

  2. Weighted fractional permutation entropy and fractional sample entropy for nonlinear Potts financial dynamics

    International Nuclear Information System (INIS)

    Xu, Kaixuan; Wang, Jun

    2017-01-01

    In this paper, recently introduced permutation entropy and sample entropy are further developed to the fractional cases, weighted fractional permutation entropy (WFPE) and fractional sample entropy (FSE). The fractional order generalization of information entropy is utilized in the above two complexity approaches, to detect the statistical characteristics of fractional order information in complex systems. The effectiveness analysis of proposed methods on the synthetic data and the real-world data reveals that tuning the fractional order allows a high sensitivity and more accurate characterization to the signal evolution, which is useful in describing the dynamics of complex systems. Moreover, the numerical research on nonlinear complexity behaviors is compared between the returns series of Potts financial model and the actual stock markets. And the empirical results confirm the feasibility of the proposed model. - Highlights: • Two new entropy approaches for estimation of nonlinear complexity are proposed for the financial market. • Effectiveness analysis of proposed methods is presented and their respective features are studied. • Empirical research of proposed analysis on seven world financial market indices. • Numerical simulation of Potts financial dynamics is preformed for nonlinear complexity behaviors.

  3. A Novel Entropy-Based Centrality Approach for Identifying Vital Nodes in Weighted Networks

    Directory of Open Access Journals (Sweden)

    Tong Qiao

    2018-04-01

    Full Text Available Measuring centrality has recently attracted increasing attention, with algorithms ranging from those that simply calculate the number of immediate neighbors and the shortest paths to those that are complicated iterative refinement processes and objective dynamical approaches. Indeed, vital nodes identification allows us to understand the roles that different nodes play in the structure of a network. However, quantifying centrality in complex networks with various topological structures is not an easy task. In this paper, we introduce a novel definition of entropy-based centrality, which can be applicable to weighted directed networks. By design, the total power of a node is divided into two parts, including its local power and its indirect power. The local power can be obtained by integrating the structural entropy, which reveals the communication activity and popularity of each node, and the interaction frequency entropy, which indicates its accessibility. In addition, the process of influence propagation can be captured by the two-hop subnetworks, resulting in the indirect power. In order to evaluate the performance of the entropy-based centrality, we use four weighted real-world networks with various instance sizes, degree distributions, and densities. Correspondingly, these networks are adolescent health, Bible, United States (US airports, and Hep-th, respectively. Extensive analytical results demonstrate that the entropy-based centrality outperforms degree centrality, betweenness centrality, closeness centrality, and the Eigenvector centrality.

  4. Maximum Entropy in Drug Discovery

    Directory of Open Access Journals (Sweden)

    Chih-Yuan Tseng

    2014-07-01

    Full Text Available Drug discovery applies multidisciplinary approaches either experimentally, computationally or both ways to identify lead compounds to treat various diseases. While conventional approaches have yielded many US Food and Drug Administration (FDA-approved drugs, researchers continue investigating and designing better approaches to increase the success rate in the discovery process. In this article, we provide an overview of the current strategies and point out where and how the method of maximum entropy has been introduced in this area. The maximum entropy principle has its root in thermodynamics, yet since Jaynes’ pioneering work in the 1950s, the maximum entropy principle has not only been used as a physics law, but also as a reasoning tool that allows us to process information in hand with the least bias. Its applicability in various disciplines has been abundantly demonstrated. We give several examples of applications of maximum entropy in different stages of drug discovery. Finally, we discuss a promising new direction in drug discovery that is likely to hinge on the ways of utilizing maximum entropy.

  5. Energy and enthalpy distribution functions for a few physical systems.

    Science.gov (United States)

    Wu, K L; Wei, J H; Lai, S K; Okabe, Y

    2007-08-02

    The present work is devoted to extracting the energy or enthalpy distribution function of a physical system from the moments of the distribution using the maximum entropy method. This distribution theory has the salient traits that it utilizes only the experimental thermodynamic data. The calculated distribution functions provide invaluable insight into the state or phase behavior of the physical systems under study. As concrete evidence, we demonstrate the elegance of the distribution theory by studying first a test case of a two-dimensional six-state Potts model for which simulation results are available for comparison, then the biphasic behavior of the binary alloy Na-K whose excess heat capacity, experimentally observed to fall in a narrow temperature range, has yet to be clarified theoretically, and finally, the thermally induced state behavior of a collection of 16 proteins.

  6. A stochastic-deterministic approach for evaluation of uncertainty in the predicted maximum fuel bundle enthalpy in a CANDU postulated LBLOCA event

    Energy Technology Data Exchange (ETDEWEB)

    Serghiuta, D.; Tholammakkil, J.; Shen, W., E-mail: Dumitru.Serghiuta@cnsc-ccsn.gc.ca [Canadian Nuclear Safety Commission, Ottawa, Ontario (Canada)

    2014-07-01

    A stochastic-deterministic approach based on representation of uncertainties by subjective probabilities is proposed for evaluation of bounding values of functional failure probability and assessment of probabilistic safety margins. The approach is designed for screening and limited independent review verification. Its application is illustrated for a postulated generic CANDU LBLOCA and evaluation of the possibility distribution function of maximum bundle enthalpy considering the reactor physics part of LBLOCA power pulse simulation only. The computer codes HELIOS and NESTLE-CANDU were used in a stochastic procedure driven by the computer code DAKOTA to simulate the LBLOCA power pulse using combinations of core neutronic characteristics randomly generated from postulated subjective probability distributions with deterministic constraints and fixed transient bundle-wise thermal hydraulic conditions. With this information, a bounding estimate of functional failure probability using the limit for the maximum fuel bundle enthalpy can be derived for use in evaluation of core damage frequency. (author)

  7. State space model extraction of thermohydraulic systems – Part I: A linear graph approach

    International Nuclear Information System (INIS)

    Uren, K.R.; Schoor, G. van

    2013-01-01

    Thermohydraulic simulation codes are increasingly making use of graphical design interfaces. The user can quickly and easily design a thermohydraulic system by placing symbols on the screen resembling system components. These components can then be connected to form a system representation. Such system models may then be used to obtain detailed simulations of the physical system. Usually this kind of simulation models are too complex and not ideal for control system design. Therefore, a need exists for automated techniques to extract lumped parameter models useful for control system design. The goal of this first paper, in a two part series, is to propose a method that utilises a graphical representation of a thermohydraulic system, and a lumped parameter modelling approach, to extract state space models. In this methodology each physical domain of the thermohydraulic system is represented by a linear graph. These linear graphs capture the interaction between all components within and across energy domains – hydraulic, thermal and mechanical. These linear graphs are analysed using a graph-theoretic approach to derive reduced order state space models. These models capture the dominant dynamics of the thermohydraulic system and are ideal for control system design purposes. The proposed state space model extraction method is demonstrated by considering a U-tube system. A non-linear state space model is extracted representing both the hydraulic and thermal domain dynamics of the system. The simulated state space model is compared with a Flownex ® model of the U-tube. Flownex ® is a validated systems thermal-fluid simulation software package. - Highlights: • A state space model extraction methodology based on graph-theoretic concepts. • An energy-based approach to consider multi-domain systems in a common framework. • Allow extraction of transparent (white-box) state space models automatically. • Reduced order models containing only independent state

  8. A graph-based approach to detect spatiotemporal dynamics in satellite image time series

    Science.gov (United States)

    Guttler, Fabio; Ienco, Dino; Nin, Jordi; Teisseire, Maguelonne; Poncelet, Pascal

    2017-08-01

    Enhancing the frequency of satellite acquisitions represents a key issue for Earth Observation community nowadays. Repeated observations are crucial for monitoring purposes, particularly when intra-annual process should be taken into account. Time series of images constitute a valuable source of information in these cases. The goal of this paper is to propose a new methodological framework to automatically detect and extract spatiotemporal information from satellite image time series (SITS). Existing methods dealing with such kind of data are usually classification-oriented and cannot provide information about evolutions and temporal behaviors. In this paper we propose a graph-based strategy that combines object-based image analysis (OBIA) with data mining techniques. Image objects computed at each individual timestamp are connected across the time series and generates a set of evolution graphs. Each evolution graph is associated to a particular area within the study site and stores information about its temporal evolution. Such information can be deeply explored at the evolution graph scale or used to compare the graphs and supply a general picture at the study site scale. We validated our framework on two study sites located in the South of France and involving different types of natural, semi-natural and agricultural areas. The results obtained from a Landsat SITS support the quality of the methodological approach and illustrate how the framework can be employed to extract and characterize spatiotemporal dynamics.

  9. Key Concept Identification: A Comprehensive Analysis of Frequency and Topical Graph-Based Approaches

    Directory of Open Access Journals (Sweden)

    Muhammad Aman

    2018-05-01

    Full Text Available Automatic key concept extraction from text is the main challenging task in information extraction, information retrieval and digital libraries, ontology learning, and text analysis. The statistical frequency and topical graph-based ranking are the two kinds of potentially powerful and leading unsupervised approaches in this area, devised to address the problem. To utilize the potential of these approaches and improve key concept identification, a comprehensive performance analysis of these approaches on datasets from different domains is needed. The objective of the study presented in this paper is to perform a comprehensive empirical analysis of selected frequency and topical graph-based algorithms for key concept extraction on three different datasets, to identify the major sources of error in these approaches. For experimental analysis, we have selected TF-IDF, KP-Miner and TopicRank. Three major sources of error, i.e., frequency errors, syntactical errors and semantical errors, and the factors that contribute to these errors are identified. Analysis of the results reveals that performance of the selected approaches is significantly degraded by these errors. These findings can help us develop an intelligent solution for key concept extraction in the future.

  10. Enthalpy recovery in glassy materials: Heterogeneous versus homogenous models

    Science.gov (United States)

    Mazinani, Shobeir K. S.; Richert, Ranko

    2012-05-01

    Models of enthalpy relaxations of glasses are the basis for understanding physical aging, scanning calorimetry, and other phenomena that involve non-equilibrium and non-linear dynamics. We compare models in terms of the nature of the relaxation dynamics, heterogeneous versus homogeneous, with focus on the Kovacs-Aklonis-Hutchinson-Ramos (KAHR) and the Tool-Narayanaswamy-Moynihan (TNM) approaches. Of particular interest is identifying the situations for which experimental data are capable of discriminating the heterogeneous from the homogeneous scenario. The ad hoc assumption of a single fictive temperature, Tf, is common to many models, including KAHR and TNM. It is shown that only for such single-Tf models, enthalpy relaxation of a glass is a two-point correlation function in reduced time, implying that experimental results are not decisive regarding the underlying nature of the dynamics of enthalpy relaxation. We also find that the restriction of the common TNM model to a Kohlrausch-Williams-Watts type relaxation pattern limits the applicability of this approach, as the particular choice regarding the distribution of relaxation times is a more critical factor compared with isothermal relaxation experiments. As a result, significant improvements in fitting calorimetry data can be achieved with subtle adjustments in the underlying relaxation time distribution.

  11. Entanglement in coined quantum walks on regular graphs

    International Nuclear Information System (INIS)

    Carneiro, Ivens; Loo, Meng; Xu, Xibai; Girerd, Mathieu; Kendon, Viv; Knight, Peter L

    2005-01-01

    Quantum walks, both discrete (coined) and continuous time, form the basis of several recent quantum algorithms. Here we use numerical simulations to study the properties of discrete, coined quantum walks. We investigate the variation in the entanglement between the coin and the position of the particle by calculating the entropy of the reduced density matrix of the coin. We consider both dynamical evolution and asymptotic limits for coins of dimensions from two to eight on regular graphs. For low coin dimensions, quantum walks which spread faster (as measured by the mean square deviation of their distribution from uniform) also exhibit faster convergence towards the asymptotic value of the entanglement between the coin and particle's position. For high-dimensional coins, the DFT coin operator is more efficient at spreading than the Grover coin. We study the entanglement of the coin on regular finite graphs such as cycles, and also show that on complete bipartite graphs, a quantum walk with a Grover coin is always periodic with period four. We generalize the 'glued trees' graph used by Childs et al (2003 Proc. STOC, pp 59-68) to higher branching rate (fan out) and verify that the scaling with branching rate and with tree depth is polynomial

  12. Entropy Based Test Point Evaluation and Selection Method for Analog Circuit Fault Diagnosis

    Directory of Open Access Journals (Sweden)

    Yuan Gao

    2014-01-01

    Full Text Available By simplifying tolerance problem and treating faulty voltages on different test points as independent variables, integer-coded table technique is proposed to simplify the test point selection process. Usually, simplifying tolerance problem may induce a wrong solution while the independence assumption will result in over conservative result. To address these problems, the tolerance problem is thoroughly considered in this paper, and dependency relationship between different test points is considered at the same time. A heuristic graph search method is proposed to facilitate the test point selection process. First, the information theoretic concept of entropy is used to evaluate the optimality of test point. The entropy is calculated by using the ambiguous sets and faulty voltage distribution, determined by component tolerance. Second, the selected optimal test point is used to expand current graph node by using dependence relationship between the test point and graph node. Simulated results indicate that the proposed method more accurately finds the optimal set of test points than other methods; therefore, it is a good solution to minimize the size of the test point set. To simplify and clarify the proposed method, only catastrophic and some specific parametric faults are discussed in this paper.

  13. Entropy landscape and non-Gibbs solutions in constraint satisfaction problems

    International Nuclear Information System (INIS)

    Dall'Asta, L.; Ramezanpour, A.; Zecchina, R.

    2008-05-01

    We study the entropy landscape of solutions for the bicoloring problem in random graphs, a representative difficult constraint satisfaction problem. Our goal is to classify which type of clusters of solutions are addressed by different algorithms. In the first part of the study we use the cavity method to obtain the number of clusters with a given internal entropy and determine the phase diagram of the problem, e.g. dynamical, rigidity and SAT-UNSAT transitions. In the second part of the paper we analyze different algorithms and locate their behavior in the entropy landscape of the problem. For instance we show that a smoothed version of a decimation strategy based on Belief Propagation is able to find solutions belonging to sub-dominant clusters even beyond the so called rigidity transition where the thermodynamically relevant clusters become frozen. These non-equilibrium solutions belong to the most probable unfrozen clusters. (author)

  14. Bayesian Reliability Estimation for Deteriorating Systems with Limited Samples Using the Maximum Entropy Approach

    Directory of Open Access Journals (Sweden)

    Ning-Cong Xiao

    2013-12-01

    Full Text Available In this paper the combinations of maximum entropy method and Bayesian inference for reliability assessment of deteriorating system is proposed. Due to various uncertainties, less data and incomplete information, system parameters usually cannot be determined precisely. These uncertainty parameters can be modeled by fuzzy sets theory and the Bayesian inference which have been proved to be useful for deteriorating systems under small sample sizes. The maximum entropy approach can be used to calculate the maximum entropy density function of uncertainty parameters more accurately for it does not need any additional information and assumptions. Finally, two optimization models are presented which can be used to determine the lower and upper bounds of systems probability of failure under vague environment conditions. Two numerical examples are investigated to demonstrate the proposed method.

  15. BootGraph: probabilistic fiber tractography using bootstrap algorithms and graph theory.

    Science.gov (United States)

    Vorburger, Robert S; Reischauer, Carolin; Boesiger, Peter

    2013-02-01

    Bootstrap methods have recently been introduced to diffusion-weighted magnetic resonance imaging to estimate the measurement uncertainty of ensuing diffusion parameters directly from the acquired data without the necessity to assume a noise model. These methods have been previously combined with deterministic streamline tractography algorithms to allow for the assessment of connection probabilities in the human brain. Thereby, the local noise induced disturbance in the diffusion data is accumulated additively due to the incremental progression of streamline tractography algorithms. Graph based approaches have been proposed to overcome this drawback of streamline techniques. For this reason, the bootstrap method is in the present work incorporated into a graph setup to derive a new probabilistic fiber tractography method, called BootGraph. The acquired data set is thereby converted into a weighted, undirected graph by defining a vertex in each voxel and edges between adjacent vertices. By means of the cone of uncertainty, which is derived using the wild bootstrap, a weight is thereafter assigned to each edge. Two path finding algorithms are subsequently applied to derive connection probabilities. While the first algorithm is based on the shortest path approach, the second algorithm takes all existing paths between two vertices into consideration. Tracking results are compared to an established algorithm based on the bootstrap method in combination with streamline fiber tractography and to another graph based algorithm. The BootGraph shows a very good performance in crossing situations with respect to false negatives and permits incorporating additional constraints, such as a curvature threshold. By inheriting the advantages of the bootstrap method and graph theory, the BootGraph method provides a computationally efficient and flexible probabilistic tractography setup to compute connection probability maps and virtual fiber pathways without the drawbacks of

  16. Multiscale Analysis of Time Irreversibility Based on Phase-Space Reconstruction and Horizontal Visibility Graph Approach

    Science.gov (United States)

    Zhang, Yongping; Shang, Pengjian; Xiong, Hui; Xia, Jianan

    Time irreversibility is an important property of nonequilibrium dynamic systems. A visibility graph approach was recently proposed, and this approach is generally effective to measure time irreversibility of time series. However, its result may be unreliable when dealing with high-dimensional systems. In this work, we consider the joint concept of time irreversibility and adopt the phase-space reconstruction technique to improve this visibility graph approach. Compared with the previous approach, the improved approach gives a more accurate estimate for the irreversibility of time series, and is more effective to distinguish irreversible and reversible stochastic processes. We also use this approach to extract the multiscale irreversibility to account for the multiple inherent dynamics of time series. Finally, we apply the approach to detect the multiscale irreversibility of financial time series, and succeed to distinguish the time of financial crisis and the plateau. In addition, Asian stock indexes away from other indexes are clearly visible in higher time scales. Simulations and real data support the effectiveness of the improved approach when detecting time irreversibility.

  17. Unified approach to the entropy of an extremal rotating BTZ black hole: Thin shells and horizon limits

    Science.gov (United States)

    Lemos, José P. S.; Minamitsuji, Masato; Zaslavskii, Oleg B.

    2017-10-01

    Using a thin shell, the first law of thermodynamics, and a unified approach, we study the thermodymanics and find the entropy of a (2 +1 )-dimensional extremal rotating Bañados-Teitelbom-Zanelli (BTZ) black hole. The shell in (2 +1 ) dimensions, i.e., a ring, is taken to be circularly symmetric and rotating, with the inner region being a ground state of the anti-de Sitter spacetime and the outer region being the rotating BTZ spacetime. The extremal BTZ rotating black hole can be obtained in three different ways depending on the way the shell approaches its own gravitational or horizon radius. These ways are explicitly worked out. The resulting three cases give that the BTZ black hole entropy is either the Bekenstein-Hawking entropy, S =A/+ 4 G , or an arbitrary function of A+, S =S (A+) , where A+=2 π r+ is the area, i.e., the perimeter, of the event horizon in (2 +1 ) dimensions. We speculate that the entropy of an extremal black hole should obey 0 ≤S (A+)≤A/+ 4 G . We also show that the contributions from the various thermodynamic quantities, namely, the mass, the circular velocity, and the temperature, for the entropy in all three cases are distinct. This study complements the previous studies in thin shell thermodynamics and entropy for BTZ black holes. It also corroborates the results found for a (3 +1 )-dimensional extremal electrically charged Reissner-Nordström black hole.

  18. Surface single-molecule dynamics controlled by entropy at low temperatures

    Science.gov (United States)

    Gehrig, J. C.; Penedo, M.; Parschau, M.; Schwenk, J.; Marioni, M. A.; Hudson, E. W.; Hug, H. J.

    2017-02-01

    Configuration transitions of individual molecules and atoms on surfaces are traditionally described using an Arrhenius equation with energy barrier and pre-exponential factor (attempt rate) parameters. Characteristic parameters can vary even for identical systems, and pre-exponential factors sometimes differ by orders of magnitude. Using low-temperature scanning tunnelling microscopy (STM) to measure an individual dibutyl sulfide molecule on Au(111), we show that the differences arise when the relative position of tip apex and molecule changes by a fraction of the molecule size. Altering the tip position on that scale modifies the transition's barrier and attempt rate in a highly correlated fashion, which results in a single-molecular enthalpy-entropy compensation. Conversely, appropriately positioning the STM tip allows selecting the operating point on the compensation line and modifying the transition rates. The results highlight the need to consider entropy in transition rates of single molecules, even at low temperatures.

  19. Generating Realistic Labelled, Weighted Random Graphs

    Directory of Open Access Journals (Sweden)

    Michael Charles Davis

    2015-12-01

    Full Text Available Generative algorithms for random graphs have yielded insights into the structure and evolution of real-world networks. Most networks exhibit a well-known set of properties, such as heavy-tailed degree distributions, clustering and community formation. Usually, random graph models consider only structural information, but many real-world networks also have labelled vertices and weighted edges. In this paper, we present a generative model for random graphs with discrete vertex labels and numeric edge weights. The weights are represented as a set of Beta Mixture Models (BMMs with an arbitrary number of mixtures, which are learned from real-world networks. We propose a Bayesian Variational Inference (VI approach, which yields an accurate estimation while keeping computation times tractable. We compare our approach to state-of-the-art random labelled graph generators and an earlier approach based on Gaussian Mixture Models (GMMs. Our results allow us to draw conclusions about the contribution of vertex labels and edge weights to graph structure.

  20. Mining chemical reactions using neighborhood behavior and condensed graphs of reactions approaches.

    Science.gov (United States)

    de Luca, Aurélie; Horvath, Dragos; Marcou, Gilles; Solov'ev, Vitaly; Varnek, Alexandre

    2012-09-24

    This work addresses the problem of similarity search and classification of chemical reactions using Neighborhood Behavior (NB) and Condensed Graphs of Reaction (CGR) approaches. The CGR formalism represents chemical reactions as a classical molecular graph with dynamic bonds, enabling descriptor calculations on this graph. Different types of the ISIDA fragment descriptors generated for CGRs in combination with two metrics--Tanimoto and Euclidean--were considered as chemical spaces, to serve for reaction dissimilarity scoring. The NB method has been used to select an optimal combination of descriptors which distinguish different types of chemical reactions in a database containing 8544 reactions of 9 classes. Relevance of NB analysis has been validated in generic (multiclass) similarity search and in clustering with Self-Organizing Maps (SOM). NB-compliant sets of descriptors were shown to display enhanced mapping propensities, allowing the construction of better Self-Organizing Maps and similarity searches (NB and classical similarity search criteria--AUC ROC--correlate at a level of 0.7). The analysis of the SOM clusters proved chemically meaningful CGR substructures representing specific reaction signatures.

  1. Experimental redetermination of the gas-phase enthalpy of formation of ethyl 2-thiophenecarboxylate

    International Nuclear Information System (INIS)

    Santos, Ana Filipa L.O.M.; Ribeiro da Silva, Manuel A.V.

    2013-01-01

    The condensed phase standard (p° = 0.1 MPa) molar enthalpy of formation of ethyl-2-thiophenecarboxylate was derived from the remeasured standard molar energy of combustion, in oxygen, at T = 298.15 K, by rotating bomb combustion calorimetry and the standard molar enthalpy of vaporization, at T = 298.15 K, remeasured by Calvet microcalorimetry. Combining these two values, the following enthalpy of formation in the gas phase, at T = 298.15 K, was then derived for ethyl-2-thiophenecarboxylate: −(277.7 ± 2.9) kJ · mol −1 . The calculated gas-phase enthalpy of formation of the title compound, through the G3(MP2)//B3LYP approach was found to be 278.9 kJ · mol −1 , in excellent agreement with the experimental measured value

  2. Information Entropy Production of Maximum Entropy Markov Chains from Spike Trains

    Science.gov (United States)

    Cofré, Rodrigo; Maldonado, Cesar

    2018-01-01

    We consider the maximum entropy Markov chain inference approach to characterize the collective statistics of neuronal spike trains, focusing on the statistical properties of the inferred model. We review large deviations techniques useful in this context to describe properties of accuracy and convergence in terms of sampling size. We use these results to study the statistical fluctuation of correlations, distinguishability and irreversibility of maximum entropy Markov chains. We illustrate these applications using simple examples where the large deviation rate function is explicitly obtained for maximum entropy models of relevance in this field.

  3. A Note of Caution on Maximizing Entropy

    Directory of Open Access Journals (Sweden)

    Richard E. Neapolitan

    2014-07-01

    Full Text Available The Principle of Maximum Entropy is often used to update probabilities due to evidence instead of performing Bayesian updating using Bayes’ Theorem, and its use often has efficacious results. However, in some circumstances the results seem unacceptable and unintuitive. This paper discusses some of these cases, and discusses how to identify some of the situations in which this principle should not be used. The paper starts by reviewing three approaches to probability, namely the classical approach, the limiting frequency approach, and the Bayesian approach. It then introduces maximum entropy and shows its relationship to the three approaches. Next, through examples, it shows that maximizing entropy sometimes can stand in direct opposition to Bayesian updating based on reasonable prior beliefs. The paper concludes that if we take the Bayesian approach that probability is about reasonable belief based on all available information, then we can resolve the conflict between the maximum entropy approach and the Bayesian approach that is demonstrated in the examples.

  4. Anomalous enthalpy relaxation in vitreous silica

    DEFF Research Database (Denmark)

    Yue, Yuanzheng

    2015-01-01

    scans. It is known that the liquid fragility (i.e., the speed of the viscous slow-down of a supercooled liquid at its Tg during cooling) has impact on enthalpy relaxation in glass. Here, we find that vitreous silica (as a strong system) exhibits striking anomalies in both glass transition and enthalpy...... relaxation compared to fragile oxide systems. The anomalous enthalpy relaxation of vitreous silica is discovered by performing the hyperquenching-annealing-calorimetry experiments. We argue that the strong systems like vitreous silica and vitreous Germania relax in a structurally cooperative manner, whereas...... the fragile ones do in a structurally independent fashion. We discuss the origin of the anomalous enthalpy relaxation in the HQ vitreous silica....

  5. Enthalpy-based equation of state for highly porous materials employing modified soft sphere fluid model

    Science.gov (United States)

    Nayak, Bishnupriya; Menon, S. V. G.

    2018-01-01

    Enthalpy-based equation of state based on a modified soft sphere model for the fluid phase, which includes vaporization and ionization effects, is formulated for highly porous materials. Earlier developments and applications of enthalpy-based approach had not accounted for the fact that shocked states of materials with high porosity (e.g., porosity more than two for Cu) are in the expanded fluid region. We supplement the well known soft sphere model with a generalized Lennard-Jones formula for the zero temperature isotherm, with parameters determined from cohesive energy, specific volume and bulk modulus of the solid at normal condition. Specific heats at constant pressure, ionic and electronic enthalpy parameters and thermal excitation effects are calculated using the modified approach and used in the enthalpy-based equation of state. We also incorporate energy loss from the shock due to expansion of shocked material in calculating porous Hugoniot. Results obtained for Cu, even up to initial porosities ten, show good agreement with experimental data.

  6. An unprecedented multi attribute decision making using graph theory matrix approach

    Directory of Open Access Journals (Sweden)

    N.K. Geetha

    2018-02-01

    Full Text Available A frame work for investigating the best combination of functioning parameters on a variable compression ratio diesel engine is proposed in the present study using a multi attribute optimization methodology, Graph Theory Matrix Approach. The functioning parameters, attributes, sub attributes and functioning variables of sub attributes are chosen based on expert’s opinion and literature review. The directed graphs are developed for attributes and sub attributes. The ‘Parameter Index’ was calculated for all trials to choose the best trial. The experimental results are verified with the theoretical data. Functioning parameters with combination of compression ratio of 17, fuel injection pressure of 20 N/mm2 and fuel injection pressure of 21°bTDC was found to be best. The proposed method allows the decision maker to systematically and logically find the best combination of functioning parameters.

  7. Fundamentals of algebraic graph transformation

    CERN Document Server

    Ehrig, Hartmut; Prange, Ulrike; Taentzer, Gabriele

    2006-01-01

    Graphs are widely used to represent structural information in the form of objects and connections between them. Graph transformation is the rule-based manipulation of graphs, an increasingly important concept in computer science and related fields. This is the first textbook treatment of the algebraic approach to graph transformation, based on algebraic structures and category theory. Part I is an introduction to the classical case of graph and typed graph transformation. In Part II basic and advanced results are first shown for an abstract form of replacement systems, so-called adhesive high-level replacement systems based on category theory, and are then instantiated to several forms of graph and Petri net transformation systems. Part III develops typed attributed graph transformation, a technique of key relevance in the modeling of visual languages and in model transformation. Part IV contains a practical case study on model transformation and a presentation of the AGG (attributed graph grammar) tool envir...

  8. The maximum entropy production and maximum Shannon information entropy in enzyme kinetics

    Science.gov (United States)

    Dobovišek, Andrej; Markovič, Rene; Brumen, Milan; Fajmut, Aleš

    2018-04-01

    We demonstrate that the maximum entropy production principle (MEPP) serves as a physical selection principle for the description of the most probable non-equilibrium steady states in simple enzymatic reactions. A theoretical approach is developed, which enables maximization of the density of entropy production with respect to the enzyme rate constants for the enzyme reaction in a steady state. Mass and Gibbs free energy conservations are considered as optimization constraints. In such a way computed optimal enzyme rate constants in a steady state yield also the most uniform probability distribution of the enzyme states. This accounts for the maximal Shannon information entropy. By means of the stability analysis it is also demonstrated that maximal density of entropy production in that enzyme reaction requires flexible enzyme structure, which enables rapid transitions between different enzyme states. These results are supported by an example, in which density of entropy production and Shannon information entropy are numerically maximized for the enzyme Glucose Isomerase.

  9. Graph-theoretic approach to quantum correlations.

    Science.gov (United States)

    Cabello, Adán; Severini, Simone; Winter, Andreas

    2014-01-31

    Correlations in Bell and noncontextuality inequalities can be expressed as a positive linear combination of probabilities of events. Exclusive events can be represented as adjacent vertices of a graph, so correlations can be associated to a subgraph. We show that the maximum value of the correlations for classical, quantum, and more general theories is the independence number, the Lovász number, and the fractional packing number of this subgraph, respectively. We also show that, for any graph, there is always a correlation experiment such that the set of quantum probabilities is exactly the Grötschel-Lovász-Schrijver theta body. This identifies these combinatorial notions as fundamental physical objects and provides a method for singling out experiments with quantum correlations on demand.

  10. Gradient Dynamics and Entropy Production Maximization

    Science.gov (United States)

    Janečka, Adam; Pavelka, Michal

    2018-01-01

    We compare two methods for modeling dissipative processes, namely gradient dynamics and entropy production maximization. Both methods require similar physical inputs-how energy (or entropy) is stored and how it is dissipated. Gradient dynamics describes irreversible evolution by means of dissipation potential and entropy, it automatically satisfies Onsager reciprocal relations as well as their nonlinear generalization (Maxwell-Onsager relations), and it has statistical interpretation. Entropy production maximization is based on knowledge of free energy (or another thermodynamic potential) and entropy production. It also leads to the linear Onsager reciprocal relations and it has proven successful in thermodynamics of complex materials. Both methods are thermodynamically sound as they ensure approach to equilibrium, and we compare them and discuss their advantages and shortcomings. In particular, conditions under which the two approaches coincide and are capable of providing the same constitutive relations are identified. Besides, a commonly used but not often mentioned step in the entropy production maximization is pinpointed and the condition of incompressibility is incorporated into gradient dynamics.

  11. Chemical Graph Transformation with Stereo-Information

    DEFF Research Database (Denmark)

    Andersen, Jakob Lykke; Flamm, Christoph; Merkle, Daniel

    2017-01-01

    Double Pushout graph transformation naturally facilitates the modelling of chemical reactions: labelled undirected graphs model molecules and direct derivations model chemical reactions. However, the most straightforward modelling approach ignores the relative placement of atoms and their neighbo......Double Pushout graph transformation naturally facilitates the modelling of chemical reactions: labelled undirected graphs model molecules and direct derivations model chemical reactions. However, the most straightforward modelling approach ignores the relative placement of atoms...... and their neighbours in space. Stereoisomers of chemical compounds thus cannot be distinguished, even though their chemical activity may differ substantially. In this contribution we propose an extended chemical graph transformation system with attributes that encode information about local geometry. The modelling...... of graph transformation, but we here propose a framework that also allows for partially specified stereoinformation. While there are several stereochemical configurations to be considered, we focus here on the tetrahedral molecular shape, and suggest general principles for how to treat all other chemically...

  12. The enthalpies of formation of two dibenzocyclooctadienones

    Energy Technology Data Exchange (ETDEWEB)

    Perisanu, St.; Contineanu, Iulia; Banciu, M.D.; Liebman, Joel F.; Farivar, Behzad S.; Mullan, Melissa A.; Chickos, James S.; Rath, Nigam; Hillesheim, Dorothea M

    2003-04-17

    The standard molar enthalpies of formation ({delta}{sub f}H{sub m}{sup 0}(s)/kJ mol{sup -1}) for 2,3:6,7-dibenzocycloocta-2,6-dien-1-one and 2,3:7,8-dibenzocycloocta-2,7-dien-1-one [6H-11,12-dihydro-dibenzo[a,e]cycloocten-5-one (ketone 1) and 10H-11,12-dihydrodibenzo[a,d]-cycloocten-5-one (ketone 2), respectively] were derived from enthalpies of combustion, measured by means of a microbomb calorimeter. The fusion and vaporization enthalpies of these compounds were obtained from DSC and correlation gas chromatography measurements. The standard molar enthalpies of formation in the gas phase were calculated by combining the condensed phase standard molar enthalpies of formation with the fusion and vaporization enthalpies adjusted to 298.15 K. Values for {delta}{sub f}H{sub m}{sup 0}(g) of (-39.9{+-}5.5) and (-14.8{+-}5.3) kJ mol{sup -1} were obtained for 2,3:6,7-dibenzocycloocta-2,6-dien-1-one and 2,3:7,8-dibenzocycloocta-2,7-dien-1-one, respectively. Quantum chemical calculations are reported for the compounds investigated experimentally and an additional four isomers. Isomerization enthalpies are derived from computed energies. The enthalpies of formation are also calculated by group additivity, compared with the experimental values and then correlated with the structure of the molecules investigated. The X-ray analysis of ketone 1 is also reported.

  13. The enthalpies of formation of two dibenzocyclooctadienones

    International Nuclear Information System (INIS)

    Perisanu, St.; Contineanu, Iulia; Banciu, M.D.; Liebman, Joel F.; Farivar, Behzad S.; Mullan, Melissa A.; Chickos, James S.; Rath, Nigam; Hillesheim, Dorothea M.

    2003-01-01

    The standard molar enthalpies of formation (Δ f H m 0 (s)/kJ mol -1 ) for 2,3:6,7-dibenzocycloocta-2,6-dien-1-one and 2,3:7,8-dibenzocycloocta-2,7-dien-1-one [6H-11,12-dihydro-dibenzo[a,e]cycloocten-5-one (ketone 1) and 10H-11,12-dihydrodibenzo[a,d]-cycloocten-5-one (ketone 2), respectively] were derived from enthalpies of combustion, measured by means of a microbomb calorimeter. The fusion and vaporization enthalpies of these compounds were obtained from DSC and correlation gas chromatography measurements. The standard molar enthalpies of formation in the gas phase were calculated by combining the condensed phase standard molar enthalpies of formation with the fusion and vaporization enthalpies adjusted to 298.15 K. Values for Δ f H m 0 (g) of (-39.9±5.5) and (-14.8±5.3) kJ mol -1 were obtained for 2,3:6,7-dibenzocycloocta-2,6-dien-1-one and 2,3:7,8-dibenzocycloocta-2,7-dien-1-one, respectively. Quantum chemical calculations are reported for the compounds investigated experimentally and an additional four isomers. Isomerization enthalpies are derived from computed energies. The enthalpies of formation are also calculated by group additivity, compared with the experimental values and then correlated with the structure of the molecules investigated. The X-ray analysis of ketone 1 is also reported

  14. Multipodal Structure and Phase Transitions in Large Constrained Graphs

    Science.gov (United States)

    Kenyon, Richard; Radin, Charles; Ren, Kui; Sadun, Lorenzo

    2017-07-01

    We study the asymptotics of large, simple, labeled graphs constrained by the densities of two subgraphs. It was recently conjectured that for all feasible values of the densities most such graphs have a simple structure. Here we prove this in the special case where the densities are those of edges and of k-star subgraphs, k≥2 fixed. We prove that under such constraints graphs are "multipodal": asymptotically in the number of vertices there is a partition of the vertices into M < ∞ subsets V_1, V_2, \\ldots , V_M, and a set of well-defined probabilities g_{ij} of an edge between any v_i \\in V_i and v_j \\in V_j. For 2≤ k≤ 30 we determine the phase space: the combinations of edge and k-star densities achievable asymptotically. For these models there are special points on the boundary of the phase space with nonunique asymptotic (graphon) structure; for the 2-star model we prove that the nonuniqueness extends to entropy maximizers in the interior of the phase space.

  15. Quantum topological entropy: First steps of a 'pedestrian' approach

    International Nuclear Information System (INIS)

    Hudetz, T.

    1991-01-01

    We introduce a notion of topological entropy for automorphisms of arbitrary (noncommutative, but unital) nuclear C * -algebras A, generalizing the 'classical' topological entropy for a homeomorphism T: X → X of an arbitrary (possibly connected) compact Hausdorff space X, where the generalization is of course understood in the sense that the latter topological dynamical system (with Z-action) is equivalently viewed as the C * -dynamical system given by the T-induced automorphism of the Abelian C * -algebra A = C(X) of (complex-valued) continuous functions on X. As a simple but basic example, we calculate our quantum topological entropy for shift automorphisms on AF algebras A associated with topological Markov chains (i.e. 'quantum topological' Markov chains); and also a real physical interpretation of our simple 'quantum probabilistic' entropy functionals is discussed (already in the introduction, anticipating the later definitions and results). (author)

  16. Low-temperature heat capacity and standard molar enthalpy of formation of 9-fluorenemethanol (C14H12O)

    International Nuclear Information System (INIS)

    Di, You-Ying; Tan, Zhi-Cheng.; Sun, Xiao-Hong; Wang, Mei-Han; Xu, Fen; Liu, Yuan-Fa; Sun, Li-Xian; Zhang, Hong-Tao

    2004-01-01

    Low-temperature heat capacities of the 9-fluorenemethanol (C 14 H 12 O) have been precisely measured with a small sample automatic adiabatic calorimeter over the temperature range between T=78 K and T=390 K. The solid-liquid phase transition of the compound has been observed to be T fus =(376.567±0.012) K from the heat-capacity measurements. The molar enthalpy and entropy of the melting of the substance were determined to be Δ fus H m =(26.273±0.013) kJ · mol -1 and Δ fus S m =(69.770±0.035) J · K -1 · mol -1 . The experimental values of molar heat capacities in solid and liquid regions have been fitted to two polynomial equations by the least squares method. The constant-volume energy and standard molar enthalpy of combustion of the compound have been determined, Δ c U(C 14 H 12 O, s)=-(7125.56 ± 4.62) kJ · mol -1 and Δ c H m compfn (C 14 H 12 O, s)=-(7131.76 ± 4.62) kJ · mol -1 , by means of a homemade precision oxygen-bomb combustion calorimeter at T=(298.15±0.001) K. The standard molar enthalpy of formation of the compound has been derived, Δ f H m compfn (C 14 H 12 O,s)=-(92.36 ± 0.97) kJ · mol -1 , from the standard molar enthalpy of combustion of the compound in combination with other auxiliary thermodynamic quantities through a Hess thermochemical cycle

  17. Thermostatistical aspects of generalized entropies

    International Nuclear Information System (INIS)

    Fa, K.S.; Lenzi, E.K.

    2004-01-01

    We investigate the properties concerning a class of generalized entropies given by S q,r =k{1-[Σ i p i q ] r }/[r(q-1)] which include Tsallis' entropy (r=1), the usual Boltzmann-Gibbs entropy (q=1), Renyi's entropy (r=0) and normalized Tsallis' entropy (r=-1). In order to obtain the generalized thermodynamic relations we use the laws of thermodynamics and considering the hypothesis that the joint probability of two independent systems is given by p ij A c upB =p i A p j B . We show that the transmutation which occurs from Tsallis' entropy to Renyi's entropy also occur with S q,r . In this scenario, we also analyze the generalized variance, covariance and correlation coefficient of a non-interacting system by using extended optimal Lagrange multiplier approach. We show that the correlation coefficient tends to zero in the thermodynamic limit. However, Renyi's entropy related to this non-interacting system presents a certain degree of non-extensivity

  18. A Graph-Based Approach for 3D Building Model Reconstruction from Airborne LiDAR Point Clouds

    Directory of Open Access Journals (Sweden)

    Bin Wu

    2017-01-01

    Full Text Available 3D building model reconstruction is of great importance for environmental and urban applications. Airborne light detection and ranging (LiDAR is a very useful data source for acquiring detailed geometric and topological information of building objects. In this study, we employed a graph-based method based on hierarchical structure analysis of building contours derived from LiDAR data to reconstruct urban building models. The proposed approach first uses a graph theory-based localized contour tree method to represent the topological structure of buildings, then separates the buildings into different parts by analyzing their topological relationships, and finally reconstructs the building model by integrating all the individual models established through the bipartite graph matching process. Our approach provides a more complete topological and geometrical description of building contours than existing approaches. We evaluated the proposed method by applying it to the Lujiazui region in Shanghai, China, a complex and large urban scene with various types of buildings. The results revealed that complex buildings could be reconstructed successfully with a mean modeling error of 0.32 m. Our proposed method offers a promising solution for 3D building model reconstruction from airborne LiDAR point clouds.

  19. High Dimensional Spectral Graph Theory and Non-backtracking Random Walks on Graphs

    Science.gov (United States)

    Kempton, Mark

    This thesis has two primary areas of focus. First we study connection graphs, which are weighted graphs in which each edge is associated with a d-dimensional rotation matrix for some fixed dimension d, in addition to a scalar weight. Second, we study non-backtracking random walks on graphs, which are random walks with the additional constraint that they cannot return to the immediately previous state at any given step. Our work in connection graphs is centered on the notion of consistency, that is, the product of rotations moving from one vertex to another is independent of the path taken, and a generalization called epsilon-consistency. We present higher dimensional versions of the combinatorial Laplacian matrix and normalized Laplacian matrix from spectral graph theory, and give results characterizing the consistency of a connection graph in terms of the spectra of these matrices. We generalize several tools from classical spectral graph theory, such as PageRank and effective resistance, to apply to connection graphs. We use these tools to give algorithms for sparsification, clustering, and noise reduction on connection graphs. In non-backtracking random walks, we address the question raised by Alon et. al. concerning how the mixing rate of a non-backtracking random walk to its stationary distribution compares to the mixing rate for an ordinary random walk. Alon et. al. address this question for regular graphs. We take a different approach, and use a generalization of Ihara's Theorem to give a new proof of Alon's result for regular graphs, and to extend the result to biregular graphs. Finally, we give a non-backtracking version of Polya's Random Walk Theorem for 2-dimensional grids.

  20. Entropy and transverse section reconstruction

    International Nuclear Information System (INIS)

    Gullberg, G.T.

    1976-01-01

    A new approach to the reconstruction of a transverse section using projection data from multiple views incorporates the concept of maximum entropy. The principle of maximizing information entropy embodies the assurance of minimizing bias or prejudice in the reconstruction. Using maximum entropy is a necessary condition for the reconstructed image. This entropy criterion is most appropriate for 3-D reconstruction of objects from projections where the system is underdetermined or the data are limited statistically. This is the case in nuclear medicine time limitations in patient studies do not yield sufficient projections

  1. Editorial: Entropy in Landscape Ecology

    Directory of Open Access Journals (Sweden)

    Samuel A. Cushman

    2018-04-01

    Full Text Available Entropy and the second law of thermodynamics are the central organizing principles of nature, but the ideas and implications of the second law are poorly developed in landscape ecology. The purpose of this Special Issue “Entropy in Landscape Ecology” in Entropy is to bring together current research on applications of thermodynamics in landscape ecology, to consolidate current knowledge and identify key areas for future research. The special issue contains six articles, which cover a broad range of topics including relationships between entropy and evolution, connections between fractal geometry and entropy, new approaches to calculate configurational entropy of landscapes, example analyses of computing entropy of landscapes, and using entropy in the context of optimal landscape planning. Collectively these papers provide a broad range of contributions to the nascent field of ecological thermodynamics. Formalizing the connections between entropy and ecology are in a very early stage, and that this special issue contains papers that address several centrally important ideas, and provides seminal work that will be a foundation for the future development of ecological and evolutionary thermodynamics.

  2. Quick Mining of Isomorphic Exact Large Patterns from Large Graphs

    KAUST Repository

    Almasri, Islam

    2014-12-01

    The applications of the sub graph isomorphism search are growing with the growing number of areas that model their systems using graphs or networks. Specifically, many biological systems, such as protein interaction networks, molecular structures and protein contact maps, are modeled as graphs. The sub graph isomorphism search is concerned with finding all sub graphs that are isomorphic to a relevant query graph, the existence of such sub graphs can reflect on the characteristics of the modeled system. The most computationally expensive step in the search for isomorphic sub graphs is the backtracking algorithm that traverses the nodes of the target graph. In this paper, we propose a pruning approach that is inspired by the minimum remaining value heuristic that achieves greater scalability over large query and target graphs. Our testing on various biological networks shows that performance enhancement of our approach over existing state-of-the-art approaches varies between 6x and 53x. © 2014 IEEE.

  3. Quick Mining of Isomorphic Exact Large Patterns from Large Graphs

    KAUST Repository

    Almasri, Islam; Gao, Xin; Fedoroff, Nina V.

    2014-01-01

    The applications of the sub graph isomorphism search are growing with the growing number of areas that model their systems using graphs or networks. Specifically, many biological systems, such as protein interaction networks, molecular structures and protein contact maps, are modeled as graphs. The sub graph isomorphism search is concerned with finding all sub graphs that are isomorphic to a relevant query graph, the existence of such sub graphs can reflect on the characteristics of the modeled system. The most computationally expensive step in the search for isomorphic sub graphs is the backtracking algorithm that traverses the nodes of the target graph. In this paper, we propose a pruning approach that is inspired by the minimum remaining value heuristic that achieves greater scalability over large query and target graphs. Our testing on various biological networks shows that performance enhancement of our approach over existing state-of-the-art approaches varies between 6x and 53x. © 2014 IEEE.

  4. Entropy-based implied volatility and its information content

    NARCIS (Netherlands)

    X. Xiao (Xiao); C. Zhou (Chen)

    2016-01-01

    markdownabstractThis paper investigates the maximum entropy approach on estimating implied volatility. The entropy approach also allows to measure option implied skewness and kurtosis nonparametrically, and to construct confidence intervals. Simulations show that the en- tropy approach outperforms

  5. Entropy production in a cell and reversal of entropy flow as an anticancer therapy

    Institute of Scientific and Technical Information of China (English)

    Liao-fu LUO

    2009-01-01

    The entropy production rate of cancer cells is always higher than healthy cells in the case where no external field is applied. Different entropy production between two kinds of cells determines the direction of entropy flow among cells. The entropy flow is the carrier of information flow. The entropy flow from cancerous cells to healthy cells takes along the harmful information of cancerous cells, propagating its toxic action to healthy tissues. We demonstrate that a low-frequency and low- intensity electromagnetic field or ultrasound irradiation may increase the entropy production rate of a cell in normal tissue than that in cancer and consequently re- verse the direction of entropy current between two kinds of cells. The modification of the PH value of cells may also cause the reversal of the direction of entropy flow between healthy and cancerous cells. Therefore, the bio- logical tissue under the irradiation of an electromagnetic field or ultrasound or under the appropriate change of cell acidity can avoid the propagation of harmful infor- marion from cancer cells. We suggest that this entropy mechanism possibly provides a basis for a novel approach to anticancer therapy.

  6. Practical graph mining with R

    CERN Document Server

    Hendrix, William; Jenkins, John; Padmanabhan, Kanchana; Chakraborty, Arpan

    2014-01-01

    Practical Graph Mining with R presents a "do-it-yourself" approach to extracting interesting patterns from graph data. It covers many basic and advanced techniques for the identification of anomalous or frequently recurring patterns in a graph, the discovery of groups or clusters of nodes that share common patterns of attributes and relationships, the extraction of patterns that distinguish one category of graphs from another, and the use of those patterns to predict the category of new graphs. Hands-On Application of Graph Data Mining Each chapter in the book focuses on a graph mining task, such as link analysis, cluster analysis, and classification. Through applications using real data sets, the book demonstrates how computational techniques can help solve real-world problems. The applications covered include network intrusion detection, tumor cell diagnostics, face recognition, predictive toxicology, mining metabolic and protein-protein interaction networks, and community detection in social networks. De...

  7. Thermodynamic properties of binary mixtures of tetrahydropyran with pyridine and isomeric picolines: Excess molar volumes, excess molar enthalpies and excess isentropic compressibilities

    International Nuclear Information System (INIS)

    Saini, Neeti; Jangra, Sunil K.; Yadav, J.S.; Sharma, Dimple; Sharma, V.K.

    2011-01-01

    Research highlights: → Densities, ρ and speeds of sound, u of tetrahydropyran (i) + pyridine or α-, β- or γ-picoline (j) binary mixtures at 298.15, 303.15 and 308.15 K and excess molar enthalpies, H E of the same set of mixtures at 308.15 K have been measured as a function of composition. → The observed densities and speeds of sound values have been employed to determine excess molar volumes, V E and excess isentropic compressibilities, κ S E . → Topology of the constituents of mixtures has been utilized (Graph theory) successfully to predict V E , H E and κ S E data of the investigated mixtures. → Thermodynamic data of the various mixtures have also been analyzed in terms of Prigogine-Flory-Patterson (PFP) theory. - Abstract: Densities, ρ and speeds of sound, u of tetrahydropyran (i) + pyridine or α-, β- or γ- picoline (j) binary mixtures at 298.15, 303.15 and 308.15 K and excess molar enthalpies, H E of the same set of mixtures at 308.15 K have been measured as a function of composition using an anton Parr vibrating-tube digital density and sound analyzer (model DSA 5000) and 2-drop micro-calorimeter, respectively. The resulting density and speed of sound data of the investigated mixtures have been utilized to predict excess molar volumes, V E and excess isentropic compressibilities, κ S E . The observed data have been analyzed in terms of (i) Graph theory; (ii) Prigogine-Flory-Patterson theory. It has been observed that V E , H E and κ S E data predicted by Graph theory compare well with their experimental values.

  8. CoFea: A Novel Approach to Spam Review Identification Based on Entropy and Co-Training

    Directory of Open Access Journals (Sweden)

    Wen Zhang

    2016-11-01

    Full Text Available With the rapid development of electronic commerce, spam reviews are rapidly growing on the Internet to manipulate online customers’ opinions on goods being sold. This paper proposes a novel approach, called CoFea (Co-training by Features, to identify spam reviews, based on entropy and the co-training algorithm. After sorting all lexical terms of reviews by entropy, we produce two views on the reviews by dividing the lexical terms into two subsets. One subset contains odd-numbered terms and the other contains even-numbered terms. Using SVM (support vector machine as the base classifier, we further propose two strategies, CoFea-T and CoFea-S, embedded with the CoFea approach. The CoFea-T strategy uses all terms in the subsets for spam review identification by SVM. The CoFea-S strategy uses a predefined number of terms with small entropy for spam review identification by SVM. The experiment results show that the CoFea-T strategy produces better accuracy than the CoFea-S strategy, while the CoFea-S strategy saves more computing time than the CoFea-T strategy with acceptable accuracy in spam review identification.

  9. Determining X-chains in graph states

    International Nuclear Information System (INIS)

    Wu, Jun-Yi; Kampermann, Hermann; Bruß, Dagmar

    2016-01-01

    The representation of graph states in the X-basis as well as the calculation of graph state overlaps can efficiently be performed by using the concept of X-chains (Wu et al 2015 Phys. Rev. A 92 012322). We present a necessary and sufficient criterion for X-chains and show that they can efficiently be determined by the Bareiss algorithm. An analytical approach for searching X-chain groups of a graph state is proposed. Furthermore we generalize the concept of X-chains to so-called Euler chains, whose induced subgraphs are Eulerian. This approach helps to determine if a given vertex set is an X-chain and we show how Euler chains can be used in the construction of multipartite Bell inequalities for graph states. (paper)

  10. Row—column visibility graph approach to two-dimensional landscapes

    International Nuclear Information System (INIS)

    Xiao Qin; Pan Xue; Li Xin-Li; Stephen Mutua; Yang Hui-Jie; Jiang Yan; Wang Jian-Yong; Zhang Qing-Jun

    2014-01-01

    A new concept, called the row—column visibility graph, is proposed to map two-dimensional landscapes to complex networks. A cluster coverage is introduced to describe the extensive property of node clusters on a Euclidean lattice. Graphs mapped from fractals generated with the probability redistribution model behave scale-free. They have pattern-induced hierarchical organizations and comparatively much more extensive structures. The scale-free exponent has a negative correlation with the Hurst exponent, however, there is no deterministic relation between them. Graphs for fractals generated with the midpoint displacement model are exponential networks. When the Hurst exponent is large enough (e.g., H > 0.5), the degree distribution decays much more slowly, the average coverage becomes significant large, and the initially hierarchical structure at H < 0.5 is destroyed completely. Hence, the row—column visibility graph can be used to detect the pattern-related new characteristics of two-dimensional landscapes. (interdisciplinary physics and related areas of science and technology)

  11. Tailored graph ensembles as proxies or null models for real networks I: tools for quantifying structure

    International Nuclear Information System (INIS)

    Annibale, A; Coolen, A C C; Fernandes, L P; Fraternali, F; Kleinjung, J

    2009-01-01

    We study the tailoring of structured random graph ensembles to real networks, with the objective of generating precise and practical mathematical tools for quantifying and comparing network topologies macroscopically, beyond the level of degree statistics. Our family of ensembles can produce graphs with any prescribed degree distribution and any degree-degree correlation function; its control parameters can be calculated fully analytically, and as a result we can calculate (asymptotically) formulae for entropies and complexities and for information-theoretic distances between networks, expressed directly and explicitly in terms of their measured degree distribution and degree correlations.

  12. Study of a class of photovoltaic systems using a bond graph approach. Modeling, analysis and control; Etude d'une classe de systemes photovoltaiques par une approche bond graph. Modelisation, analyse et commande

    Energy Technology Data Exchange (ETDEWEB)

    Andoulsi, R.

    2001-12-01

    We present in this thesis a study of a class of photovoltaic system by a bond graph approach. This study concerns the modelling, the analysis and the control of some configurations including PV generator, DC/DC converters and DC motor-pumps. The modelling of the different elements of a photovoltaic system is an indispensable stage that must precede all application of sizing, identification or simulation. However, theses PV systems are of hybrid type and their modelling is complex. It is why we use a unified modelling approach based on the bond graph technique. This methodology is completely systematic and has a sufficient flexibility for allowing the introduction of different components in the system. In the first chapter, we recall the principle of functioning of a photovoltaic generator and we treat mainly the MPPT (Maximum Power Point Tracking) working. In the second chapter, we elaborate bond graph models of various photovoltaic system configurations. For the PV source, we elaborate, in a first stage, a complete model taking into account the various physical phenomena influencing the quality of the PV source. In a second stage, we deduce a reduced bond graph model more easy to use for analysis and control purposes. For the DC/DC converters, we recall the bond graph modelling of switching elements and the average bond graph of the DC/DC converters developed in the literature. Thus, we deduce the bond graphs models of the various DC/DC converters to be used. The third chapter presents a dynamic study of some configurations stability in linear procedure. In the fourth chapter, we study the feasibility of non linear controllers by input/output linearization for some configurations of PV systems. In this study, we use the concept of inverse bond graph to determine, by a bond graph approach, the expression of the control input and the nature of the stability of the internal dynamics (dynamics of zeros). The fifth chapter is dedicated for the presentation of some

  13. SpatEntropy: Spatial Entropy Measures in R

    OpenAIRE

    Altieri, Linda; Cocchi, Daniela; Roli, Giulia

    2018-01-01

    This article illustrates how to measure the heterogeneity of spatial data presenting a finite number of categories via computation of spatial entropy. The R package SpatEntropy contains functions for the computation of entropy and spatial entropy measures. The extension to spatial entropy measures is a unique feature of SpatEntropy. In addition to the traditional version of Shannon's entropy, the package includes Batty's spatial entropy, O'Neill's entropy, Li and Reynolds' contagion index, Ka...

  14. Enthalpies of a binary alloy during solidification

    Science.gov (United States)

    Poirier, D. R.; Nandapurkar, P.

    1988-01-01

    The purpose of the paper is to present a method of calculating the enthalpy of a dendritic alloy during solidification. The enthalpies of the dendritic solid and interdendritic liquid of alloys of the Pb-Sn system are evaluated, but the method could be applied to other binaries, as well. The enthalpies are consistent with a recent evaluation of the thermodynamics of Pb-Sn alloys and with the redistribution of solute in the same during dendritic solidification. Because of the heat of mixing in Pb-Sn alloys, the interdendritic liquid of hypoeutectic alloys (Pb-rich) of less than 50 wt pct Sn has enthalpies that increase as temperature decreases during solidification.

  15. Graph Transformation for Consolidation of Creativity Sessions Results

    DEFF Research Database (Denmark)

    Dolog, Peter

    2010-01-01

    Graph transformation approach for consolidation of creativity sessions results is part of the FP7 EU/IST project idSpace: Tooling of and training for collaborative, distributed product innovation. The goal of graph transformation approach is to provide a tool for merging results of various sessions...... (such as brainstorming sessions), which are represented as graphs, when the session participants- are physically distributed....

  16. Entropy: From Thermodynamics to Hydrology

    Directory of Open Access Journals (Sweden)

    Demetris Koutsoyiannis

    2014-02-01

    Full Text Available Some known results from statistical thermophysics as well as from hydrology are revisited from a different perspective trying: (a to unify the notion of entropy in thermodynamic and statistical/stochastic approaches of complex hydrological systems and (b to show the power of entropy and the principle of maximum entropy in inference, both deductive and inductive. The capability for deductive reasoning is illustrated by deriving the law of phase change transition of water (Clausius-Clapeyron from scratch by maximizing entropy in a formal probabilistic frame. However, such deductive reasoning cannot work in more complex hydrological systems with diverse elements, yet the entropy maximization framework can help in inductive inference, necessarily based on data. Several examples of this type are provided in an attempt to link statistical thermophysics with hydrology with a unifying view of entropy.

  17. Interaction graphs

    DEFF Research Database (Denmark)

    Seiller, Thomas

    2016-01-01

    Interaction graphs were introduced as a general, uniform, construction of dynamic models of linear logic, encompassing all Geometry of Interaction (GoI) constructions introduced so far. This series of work was inspired from Girard's hyperfinite GoI, and develops a quantitative approach that should...... be understood as a dynamic version of weighted relational models. Until now, the interaction graphs framework has been shown to deal with exponentials for the constrained system ELL (Elementary Linear Logic) while keeping its quantitative aspect. Adapting older constructions by Girard, one can clearly define...... "full" exponentials, but at the cost of these quantitative features. We show here that allowing interpretations of proofs to use continuous (yet finite in a measure-theoretic sense) sets of states, as opposed to earlier Interaction Graphs constructions were these sets of states were discrete (and finite...

  18. The Dynameomics Entropy Dictionary: A Large-Scale Assessment of Conformational Entropy across Protein Fold Space.

    Science.gov (United States)

    Towse, Clare-Louise; Akke, Mikael; Daggett, Valerie

    2017-04-27

    Molecular dynamics (MD) simulations contain considerable information with regard to the motions and fluctuations of a protein, the magnitude of which can be used to estimate conformational entropy. Here we survey conformational entropy across protein fold space using the Dynameomics database, which represents the largest existing data set of protein MD simulations for representatives of essentially all known protein folds. We provide an overview of MD-derived entropies accounting for all possible degrees of dihedral freedom on an unprecedented scale. Although different side chains might be expected to impose varying restrictions on the conformational space that the backbone can sample, we found that the backbone entropy and side chain size are not strictly coupled. An outcome of these analyses is the Dynameomics Entropy Dictionary, the contents of which have been compared with entropies derived by other theoretical approaches and experiment. As might be expected, the conformational entropies scale linearly with the number of residues, demonstrating that conformational entropy is an extensive property of proteins. The calculated conformational entropies of folding agree well with previous estimates. Detailed analysis of specific cases identifies deviations in conformational entropy from the average values that highlight how conformational entropy varies with sequence, secondary structure, and tertiary fold. Notably, α-helices have lower entropy on average than do β-sheets, and both are lower than coil regions.

  19. Optical generation of matter qubit graph states

    International Nuclear Information System (INIS)

    Benjamin, S C; Eisert, J; Stace, T M

    2005-01-01

    We present a scheme for rapidly entangling matter qubits in order to create graph states for one-way quantum computing. The qubits can be simple three-level systems in separate cavities. Coupling involves only local fields and a static (unswitched) linear optics network. Fusion of graph-state sections occurs with, in principle, zero probability of damaging the nascent graph state. We avoid the finite thresholds of other schemes by operating on two entangled pairs, so that each generates exactly one photon. We do not require the relatively slow single qubit local flips to be applied during the growth phase: growth of the graph state can then become a purely optical process. The scheme naturally generates graph states with vertices of high degree and so is easily able to construct minimal graph states, with consequent resource savings. The most efficient approach will be to create new graph-state edges even as qubits elsewhere are measured, in a 'just in time' approach. An error analysis indicates that the scheme is relatively robust against imperfections in the apparatus

  20. Adjoint entropy vs topological entropy

    OpenAIRE

    Giordano Bruno, Anna

    2012-01-01

    Recently the adjoint algebraic entropy of endomorphisms of abelian groups was introduced and studied. We generalize the notion of adjoint entropy to continuous endomorphisms of topological abelian groups. Indeed, the adjoint algebraic entropy is defined using the family of all finite-index subgroups, while we take only the subfamily of all open finite-index subgroups to define the topological adjoint entropy. This allows us to compare the (topological) adjoint entropy with the known topologic...

  1. Entropy based classifier for cross-domain opinion mining

    Directory of Open Access Journals (Sweden)

    Jyoti S. Deshmukh

    2018-01-01

    Full Text Available In recent years, the growth of social network has increased the interest of people in analyzing reviews and opinions for products before they buy them. Consequently, this has given rise to the domain adaptation as a prominent area of research in sentiment analysis. A classifier trained from one domain often gives poor results on data from another domain. Expression of sentiment is different in every domain. The labeling cost of each domain separately is very high as well as time consuming. Therefore, this study has proposed an approach that extracts and classifies opinion words from one domain called source domain and predicts opinion words of another domain called target domain using a semi-supervised approach, which combines modified maximum entropy and bipartite graph clustering. A comparison of opinion classification on reviews on four different product domains is presented. The results demonstrate that the proposed method performs relatively well in comparison to the other methods. Comparison of SentiWordNet of domain-specific and domain-independent words reveals that on an average 72.6% and 88.4% words, respectively, are correctly classified.

  2. Software for Graph Analysis and Visualization

    Directory of Open Access Journals (Sweden)

    M. I. Kolomeychenko

    2014-01-01

    Full Text Available This paper describes the software for graph storage, analysis and visualization. The article presents a comparative analysis of existing software for analysis and visualization of graphs, describes the overall architecture of application and basic principles of construction and operation of the main modules. Furthermore, a description of the developed graph storage oriented to storage and processing of large-scale graphs is presented. The developed algorithm for finding communities and implemented algorithms of autolayouts of graphs are the main functionality of the product. The main advantage of the developed software is high speed processing of large size networks (up to millions of nodes and links. Moreover, the proposed graph storage architecture is unique and has no analogues. The developed approaches and algorithms are optimized for operating with big graphs and have high productivity.

  3. Time Dependence of Entropy Flux and Entropy Production of a Dissipative Dynamical System Driven by Non-Gaussian Noise

    International Nuclear Information System (INIS)

    Guo Yongfeng; Xu Wei; Li Dongxi; Xie Wenxian

    2008-01-01

    A stochastic dissipative dynamical system driven by non-Gaussian noise is investigated. A general approximate Fokker-Planck equation of the system is derived through a path-integral approach. Based on the definition of Shannon's information entropy, the exact time dependence of entropy flux and entropy production of the system is calculated both in the absence and in the presence of non-equilibrium constraint. The present calculation can be used to interpret the interplay of the dissipative constant and non-Gaussian noise on the entropy flux and entropy production

  4. High enthalpy gas dynamics

    CERN Document Server

    Rathakrishnan, Ethirajan

    2014-01-01

    This is an introductory level textbook which explains the elements of high temperature and high-speed gas dynamics. written in a clear and easy to follow style, the author covers all the latest developments in the field including basic thermodynamic principles, compressible flow regimes and waves propagation in one volume covers theoretical modeling of High Enthalpy Flows, with particular focus on problems in internal and external gas-dynamic flows, of interest in the fields of rockets propulsion and hypersonic aerodynamics High enthalpy gas dynamics is a compulsory course for aerospace engine

  5. Upper entropy axioms and lower entropy axioms

    International Nuclear Information System (INIS)

    Guo, Jin-Li; Suo, Qi

    2015-01-01

    The paper suggests the concepts of an upper entropy and a lower entropy. We propose a new axiomatic definition, namely, upper entropy axioms, inspired by axioms of metric spaces, and also formulate lower entropy axioms. We also develop weak upper entropy axioms and weak lower entropy axioms. Their conditions are weaker than those of Shannon–Khinchin axioms and Tsallis axioms, while these conditions are stronger than those of the axiomatics based on the first three Shannon–Khinchin axioms. The subadditivity and strong subadditivity of entropy are obtained in the new axiomatics. Tsallis statistics is a special case of satisfying our axioms. Moreover, different forms of information measures, such as Shannon entropy, Daroczy entropy, Tsallis entropy and other entropies, can be unified under the same axiomatics

  6. Probabilistic Graph Layout for Uncertain Network Visualization.

    Science.gov (United States)

    Schulz, Christoph; Nocaj, Arlind; Goertler, Jochen; Deussen, Oliver; Brandes, Ulrik; Weiskopf, Daniel

    2017-01-01

    We present a novel uncertain network visualization technique based on node-link diagrams. Nodes expand spatially in our probabilistic graph layout, depending on the underlying probability distributions of edges. The visualization is created by computing a two-dimensional graph embedding that combines samples from the probabilistic graph. A Monte Carlo process is used to decompose a probabilistic graph into its possible instances and to continue with our graph layout technique. Splatting and edge bundling are used to visualize point clouds and network topology. The results provide insights into probability distributions for the entire network-not only for individual nodes and edges. We validate our approach using three data sets that represent a wide range of network types: synthetic data, protein-protein interactions from the STRING database, and travel times extracted from Google Maps. Our approach reveals general limitations of the force-directed layout and allows the user to recognize that some nodes of the graph are at a specific position just by chance.

  7. Joint Graph Layouts for Visualizing Collections of Segmented Meshes

    KAUST Repository

    Ren, Jing

    2017-09-12

    We present a novel and efficient approach for computing joint graph layouts and then use it to visualize collections of segmented meshes. Our joint graph layout algorithm takes as input the adjacency matrices for a set of graphs along with partial, possibly soft, correspondences between nodes of different graphs. We then use a two stage procedure, where in the first step, we extend spectral graph drawing to include a consistency term so that a collection of graphs can be handled jointly. Our second step extends metric multi-dimensional scaling with stress majorization to the joint layout setting, while using the output of the spectral approach as initialization. Further, we discuss a user interface for exploring a collection of graphs. Finally, we show multiple example visualizations of graphs stemming from collections of segmented meshes and we present qualitative and quantitative comparisons with previous work.

  8. Joint Graph Layouts for Visualizing Collections of Segmented Meshes

    KAUST Repository

    Ren, Jing; Schneider, Jens; Ovsjanikov, Maks; Wonka, Peter

    2017-01-01

    We present a novel and efficient approach for computing joint graph layouts and then use it to visualize collections of segmented meshes. Our joint graph layout algorithm takes as input the adjacency matrices for a set of graphs along with partial, possibly soft, correspondences between nodes of different graphs. We then use a two stage procedure, where in the first step, we extend spectral graph drawing to include a consistency term so that a collection of graphs can be handled jointly. Our second step extends metric multi-dimensional scaling with stress majorization to the joint layout setting, while using the output of the spectral approach as initialization. Further, we discuss a user interface for exploring a collection of graphs. Finally, we show multiple example visualizations of graphs stemming from collections of segmented meshes and we present qualitative and quantitative comparisons with previous work.

  9. Renyi entropy and conformal defects

    Energy Technology Data Exchange (ETDEWEB)

    Bianchi, Lorenzo [Humboldt-Univ. Berlin (Germany). Inst. fuer Physik; Hamburg Univ. (Germany). II. Inst. fuer Theoretische Physik; Meineri, Marco [Scuola Normale Superiore, Pisa (Italy); Perimeter Institute for Theoretical Physics, Waterloo, ON (Canada); Istituto Nazionale di Fisica Nucleare, Pisa (Italy); Myers, Robert C. [Perimeter Institute for Theoretical Physics, Waterloo, ON (Canada); Smolkin, Michael [California Univ., Berkely, CA (United States). Center for Theoretical Physics and Department of Physics

    2016-04-18

    We propose a field theoretic framework for calculating the dependence of Renyi entropies on the shape of the entangling surface in a conformal field theory. Our approach rests on regarding the corresponding twist operator as a conformal defect and in particular, we define the displacement operator which implements small local deformations of the entangling surface. We identify a simple constraint between the coefficient defining the two-point function of the displacement operator and the conformal weight of the twist operator, which consolidates a number of distinct conjectures on the shape dependence of the Renyi entropy. As an example, using this approach, we examine a conjecture regarding the universal coefficient associated with a conical singularity in the entangling surface for CFTs in any number of spacetime dimensions. We also provide a general formula for the second order variation of the Renyi entropy arising from small deformations of a spherical entangling surface, extending Mezei's results for the entanglement entropy.

  10. Renyi entropy and conformal defects

    International Nuclear Information System (INIS)

    Bianchi, Lorenzo; Myers, Robert C.; Smolkin, Michael

    2016-01-01

    We propose a field theoretic framework for calculating the dependence of Renyi entropies on the shape of the entangling surface in a conformal field theory. Our approach rests on regarding the corresponding twist operator as a conformal defect and in particular, we define the displacement operator which implements small local deformations of the entangling surface. We identify a simple constraint between the coefficient defining the two-point function of the displacement operator and the conformal weight of the twist operator, which consolidates a number of distinct conjectures on the shape dependence of the Renyi entropy. As an example, using this approach, we examine a conjecture regarding the universal coefficient associated with a conical singularity in the entangling surface for CFTs in any number of spacetime dimensions. We also provide a general formula for the second order variation of the Renyi entropy arising from small deformations of a spherical entangling surface, extending Mezei's results for the entanglement entropy.

  11. A New Graph Drawing Scheme for Social Network

    Directory of Open Access Journals (Sweden)

    Eric Ke Wang

    2014-01-01

    visualization is employed to extract the potential information from the large scale of social network data and present the information briefly as visualized graphs. In the process of information visualization, graph drawing is a crucial part. In this paper, we study the graph layout algorithms and propose a new graph drawing scheme combining multilevel and single-level drawing approaches, including the graph division method based on communities and refining approach based on partitioning strategy. Besides, we compare the effectiveness of our scheme and FM3 in experiments. The experiment results show that our scheme can achieve a clearer diagram and effectively extract the community structure of the social network to be applied to drawing schemes.

  12. Using graph theory for automated electric circuit solving

    International Nuclear Information System (INIS)

    Toscano, L; Stella, S; Milotti, E

    2015-01-01

    Graph theory plays many important roles in modern physics and in many different contexts, spanning diverse topics such as the description of scale-free networks and the structure of the universe as a complex directed graph in causal set theory. Graph theory is also ideally suited to describe many concepts in computer science. Therefore it is increasingly important for physics students to master the basic concepts of graph theory. Here we describe a student project where we develop a computational approach to electric circuit solving which is based on graph theoretic concepts. This highly multidisciplinary approach combines abstract mathematics, linear algebra, the physics of circuits, and computer programming to reach the ambitious goal of implementing automated circuit solving. (paper)

  13. Nonsymmetric entropy and maximum nonsymmetric entropy principle

    International Nuclear Information System (INIS)

    Liu Chengshi

    2009-01-01

    Under the frame of a statistical model, the concept of nonsymmetric entropy which generalizes the concepts of Boltzmann's entropy and Shannon's entropy, is defined. Maximum nonsymmetric entropy principle is proved. Some important distribution laws such as power law, can be derived from this principle naturally. Especially, nonsymmetric entropy is more convenient than other entropy such as Tsallis's entropy in deriving power laws.

  14. High-energy components of 'designer gasoline and designer diesel fuel' I. Heat capacities, enthalpy increments, vapor pressures, critical properties, and derived thermodynamic functions for bicyclopentyl between the T=(10 and 600) K

    International Nuclear Information System (INIS)

    Chirico, R.D.; Steele, W.V.

    2004-01-01

    Measurements leading to the calculation of the standard thermodynamic properties for gaseous bicyclopentyl (Chemicals Abstracts registry number [1636-39-1]) are reported. Experimental methods include adiabatic heat-capacity calorimetry, comparative ebulliometry, and differential-scanning calorimetry (d.s.c.). The critical temperature was determined by d.s.c. and the critical pressure and critical density were estimated. Standard molar entropies, standard molar enthalpies, and standard molar Gibbs free energies of formation are reported at selected temperatures between T=(298.15 and 600) K. Formation properties were calculated with a literature value for the enthalpy of combustion in the liquid phase. All results are compared with available literature values

  15. Enthalpy of mixing of liquid Co–Sn alloys

    International Nuclear Information System (INIS)

    Yakymovych, A.; Fürtauer, S.; Elmahfoudi, A.; Ipser, H.; Flandorfer, H.

    2014-01-01

    Highlights: • The enthalpies of mixing of liquid Co–Sn alloys between T = (673 and 1773) K. • The temperature dependence of the enthalpies of mixing was described. • Full report of measured values including polynomial coefficients. - Abstract: A literature overview of enthalpy of mixing data for liquid Co–Sn alloys shows large scattering but no clear temperature dependence. Therefore drop calorimetry was performed in the Co–Sn system at twelve different temperatures in 100 K steps in the temperature range (673 to 1773) K. The integral enthalpy of mixing was determined starting from 1173 K and fitted to a standard Redlich–Kister polynomial. In addition, the limiting partial molar enthalpy of Co in Sn was investigated by small additions of Co to liquid Sn at temperatures (673 to 1773) K. The integral and partial molar enthalpies of the Co–Sn system generally show an exothermic mixing behavior. Significant temperature dependence was detected for the enthalpies of mixing. The minimum integral enthalpy values vary with rising temperature from approx. −7820 J/mol at T = 1173 K to −1350 J/mol at T = 1773 K; the position of the minimum is between (59 and 61) at.% Co. The results are discussed and compared with literature data available for this system. X-ray studies and scanning electron microscopy of selected alloys obtained from the calorimetric measurements were carried out in order to check the completeness of the solution process

  16. Biological Networks Entropies: Examples in Neural Memory Networks, Genetic Regulation Networks and Social Epidemic Networks

    Directory of Open Access Journals (Sweden)

    Jacques Demongeot

    2018-01-01

    Full Text Available Networks used in biological applications at different scales (molecule, cell and population are of different types: neuronal, genetic, and social, but they share the same dynamical concepts, in their continuous differential versions (e.g., non-linear Wilson-Cowan system as well as in their discrete Boolean versions (e.g., non-linear Hopfield system; in both cases, the notion of interaction graph G(J associated to its Jacobian matrix J, and also the concepts of frustrated nodes, positive or negative circuits of G(J, kinetic energy, entropy, attractors, structural stability, etc., are relevant and useful for studying the dynamics and the robustness of these systems. We will give some general results available for both continuous and discrete biological networks, and then study some specific applications of three new notions of entropy: (i attractor entropy, (ii isochronal entropy and (iii entropy centrality; in three domains: a neural network involved in the memory evocation, a genetic network responsible of the iron control and a social network accounting for the obesity spread in high school environment.

  17. Incremental View Maintenance for Deductive Graph Databases Using Generalized Discrimination Networks

    Directory of Open Access Journals (Sweden)

    Thomas Beyhl

    2016-12-01

    Full Text Available Nowadays, graph databases are employed when relationships between entities are in the scope of database queries to avoid performance-critical join operations of relational databases. Graph queries are used to query and modify graphs stored in graph databases. Graph queries employ graph pattern matching that is NP-complete for subgraph isomorphism. Graph database views can be employed that keep ready answers in terms of precalculated graph pattern matches for often stated and complex graph queries to increase query performance. However, such graph database views must be kept consistent with the graphs stored in the graph database. In this paper, we describe how to use incremental graph pattern matching as technique for maintaining graph database views. We present an incremental maintenance algorithm for graph database views, which works for imperatively and declaratively specified graph queries. The evaluation shows that our maintenance algorithm scales when the number of nodes and edges stored in the graph database increases. Furthermore, our evaluation shows that our approach can outperform existing approaches for the incremental maintenance of graph query results.

  18. Design of Light-Weight High-Entropy Alloys

    Directory of Open Access Journals (Sweden)

    Rui Feng

    2016-09-01

    Full Text Available High-entropy alloys (HEAs are a new class of solid-solution alloys that have attracted worldwide attention for their outstanding properties. Owing to the demand from transportation and defense industries, light-weight HEAs have also garnered widespread interest from scientists for use as potential structural materials. Great efforts have been made to study the phase-formation rules of HEAs to accelerate and refine the discovery process. In this paper, many proposed solid-solution phase-formation rules are assessed, based on a series of known and newly-designed light-weight HEAs. The results indicate that these empirical rules work for most compositions but also fail for several alloys. Light-weight HEAs often involve the additions of Al and/or Ti in great amounts, resulting in large negative enthalpies for forming solid-solution phases and/or intermetallic compounds. Accordingly, these empirical rules need to be modified with the new experimental data. In contrast, CALPHAD (acronym of the calculation of phase diagrams method is demonstrated to be an effective approach to predict the phase formation in HEAs as a function of composition and temperature. Future perspectives on the design of light-weight HEAs are discussed in light of CALPHAD modeling and physical metallurgy principles.

  19. Scintigraphic acquisition entropy (2). A new approach in the quality control of the scintillation camera performances

    International Nuclear Information System (INIS)

    Elloumi, I.; Bouhdima, M.S.

    2002-01-01

    A new approach in the survey of the performances of gamma camera based on the entropy associated to the scintigraphic acquisition is presented. We take into account the sensitivity, the variation of the collimator response in function of the depth, the uncertainty on the number of counts, the multiplex effect and the spatial uncertainty. This entropy function is expressed in function of all the acquisition parameters: intrinsic crystal resolution, collimator characteristics, emitter object parameters and the source activity. The application of this method to the study of the influence of the collimation shows that the entropy associated to a collimator permits a best appreciation of the quality of the acquisition and therefore a better analysis of collimator performances. Likewise, the evolution of the entropy associated to the acquisition of a uniform source image is in agreement with the variation of the quality of image histogram. One shows, thus, that nor the spatial resolution, nor the sensitivity and nor the signal to noise ratio are able detect a variation of the image quality, when analysed one by one. (author)

  20. Formation enthalpy of alkali-borosilicate glass

    International Nuclear Information System (INIS)

    Borisova, N.V.; Ushakov, V.M.

    1991-01-01

    Temperature dependence of formation enthalpy of glass of the composition 0.0438Na 2 O-0.0385K 2 O-0.3394B 2 O 3 -0.5783SiO 2 was determined using the method of high-temperature colorimetry-dissolution, mixing and differential scanning calorimetry. The glass considered has liquation nature-two-vitrification ranges at 713 K and 817 K are detected. The brightening point is 922 K. The calculation of formation enthalpy using the method of partial heat capacities is made in the temperature range of 973-1473 K. Formation enthalpy does not depend on temperature in the temperature range of 298-1273 K

  1. Physical entropy, information entropy and their evolution equations

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Inspired by the evolution equation of nonequilibrium statistical physics entropy and the concise statistical formula of the entropy production rate, we develop a theory of the dynamic information entropy and build a nonlinear evolution equation of the information entropy density changing in time and state variable space. Its mathematical form and physical meaning are similar to the evolution equation of the physical entropy: The time rate of change of information entropy density originates together from drift, diffusion and production. The concise statistical formula of information entropy production rate is similar to that of physical entropy also. Furthermore, we study the similarity and difference between physical entropy and information entropy and the possible unification of the two statistical entropies, and discuss the relationship among the principle of entropy increase, the principle of equilibrium maximum entropy and the principle of maximum information entropy as well as the connection between them and the entropy evolution equation.

  2. Thermochemistry of methoxythiophenes: Measurement of their enthalpies of vaporization and estimation of their enthalpies of formation in the condensed phase

    International Nuclear Information System (INIS)

    Temprado, Manuel; Notario, Rafael; Roux, María Victoria; Verevkin, Sergey P.

    2014-01-01

    Highlights: • The enthalpies of vaporization of 2- and 3-methoxythiophenes have been measured by the transpiration method. • We have estimated the enthalpies of formation of methoxythiophenes in liquid phase. • The optimized geometries of methoxythiophenes have been tabulated and compared with the experimental crystal structures. - Abstract: Enthalpies of vaporization of 2- and 3-methoxythiophenes (48.32 ± 0.30 and 48.54 ± 0.22 kJ · mol −1 , respectively) have been measured by the transpiration method using nitrogen as the carrying and protecting stream. Combustion experiments leading to enthalpies of formation in the liquid phase, Δ f H 0 m (l), for both isomers failed due to rapid darkening of freshly distilled samples even under a protecting atmosphere. However, combination of experimental vaporization enthalpies with values of the gaseous enthalpies of formation, Δ f H 0 m (g), obtained by quantum-chemical calculations from our previous work Notario et al. (2012) [24] permits establishing estimated Δ f H 0 m (l) values of −(68.3 ± 4.2) and −(80.1 ± 4.2) kJ · mol −1 , for 2- and 3-methoxythiophene, respectively

  3. Explaining the entropy concept and entropy components

    Directory of Open Access Journals (Sweden)

    Marko Popovic

    2018-04-01

    Full Text Available Total entropy of a thermodynamic system consists of two components: thermal entropy due to energy, and residual entropy due to molecular orientation. In this article, a three-step method for explaining entropy is suggested. Step one is to use a classical method to introduce thermal entropy STM as a function of temperature T and heat capacity at constant pressure Cp: STM = ∫(Cp/T dT. Thermal entropy is the entropy due to uncertainty in motion of molecules and vanishes at absolute zero (zero-point energy state. It is also the measure of useless thermal energy that cannot be converted into useful work. The next step is to introduce residual entropy S0 as a function of the number of molecules N and the number of distinct orientations available to them in a crystal m: S0 = N kB ln m, where kB is the Boltzmann constant. Residual entropy quantifies the uncertainty in molecular orientation. Residual entropy, unlike thermal entropy, is independent of temperature and remains present at absolute zero. The third step is to show that thermal entropy and residual entropy add up to the total entropy of a thermodynamic system S: S = S0 + STM. This method of explanation should result in a better comprehension of residual entropy and thermal entropy, as well as of their similarities and differences. The new method was tested in teaching at Faculty of Chemistry University of Belgrade, Serbia. The results of the test show that the new method has a potential to improve the quality of teaching.

  4. Calculating the enthalpy of vaporization for ionic liquid clusters.

    Science.gov (United States)

    Kelkar, Manish S; Maginn, Edward J

    2007-08-16

    Classical atomistic simulations are used to compute the enthalpy of vaporization of a series of ionic liquids composed of 1-alkyl-3-methylimidazolium cations paired with the bis(trifluoromethylsulfonyl)imide anion. The calculations show that the enthalpy of vaporization is lowest for neutral ion pairs. The enthalpy of vaporization increases by about 40 kJ/mol with the addition of each ion pair to the vaporizing cluster. Non-neutral clusters have much higher vaporization enthalpies than their neutral counterparts and thus are not expected to make up a significant fraction of volatile species. The enthalpy of vaporization increases slightly as the cation alkyl chain length increases and as temperature decreases. The calculated vaporization enthalpies are consistent with two sets of recent experimental measurements as well as with previous atomistic simulations.

  5. Option price calibration from Renyi entropy

    International Nuclear Information System (INIS)

    Brody, Dorje C.; Buckley, Ian R.C.; Constantinou, Irene C.

    2007-01-01

    The calibration of the risk-neutral density function for the future asset price, based on the maximisation of the entropy measure of Renyi, is proposed. Whilst the conventional approach based on the use of logarithmic entropy measure fails to produce the observed power-law distribution when calibrated against option prices, the approach outlined here is shown to produce the desired form of the distribution. Procedures for the maximisation of the Renyi entropy under constraints are outlined in detail, and a number of interesting properties of the resulting power-law distributions are also derived. The result is applied to efficiently evaluate prices of path-independent derivatives

  6. A DFT study on the enthalpies of thermite reactions and enthalpies of formation of metal composite oxide

    Science.gov (United States)

    Zhang, Yu-ying; Wang, Meng-jie; Chang, Chun-ran; Xu, Kang-zhen; Ma, Hai-xia; Zhao, Feng-qi

    2018-05-01

    The standard thermite reaction enthalpies (ΔrHmθ) for seven metal oxides were theoretically analyzed using density functional theory (DFT) under five different functional levels, and the results were compared with experimental values. Through the comparison of the linear fitting constants, mean error and root mean square error, the Perdew-Wang functional within the framework of local density approximation (LDA-PWC) and Perdew-Burke-Ernzerhof exchange-correlation functional within the framework of generalized gradient approximation (GGA-PBE) were selected to further calculate the thermite reaction enthalpies for metal composite oxides (MCOs). According to the Kirchhoff formula, the standard molar reaction enthalpies for these MCOs were obtained and their standard molar enthalpies of formation (ΔfHmθ) were finally calculated. The results indicated that GGA-PBE is the most suitable one out of the total five methods to calculate these oxides. Tungstate crystals present the maximum deviation of the enthalpies of thermite reactions for MCOs and these of their physical metal oxide mixtures, but ferrite crystals are the minimum. The correlation coefficients are all above 0.95, meaning linear fitting results are very precise. And the molar enthalpies of formation for NiMoO4, CuMoO4, PbZrO3 (Pm/3m), PbZrO3 (PBA2), PbZrO3 (PBam), MgZrO3, CdZrO3, MnZrO3, CuWO4 and Fe2WO6 were first obtained as -1078.75, -1058.45, -1343.87, -1266.54, -1342.29, -1333.03, -1210.43, -1388.05, -1131.07 and - 1860.11 kJ·mol-1, respectively.

  7. On Thermodynamic Interpretation of Transfer Entropy

    Directory of Open Access Journals (Sweden)

    Don C. Price

    2013-02-01

    Full Text Available We propose a thermodynamic interpretation of transfer entropy near equilibrium, using a specialised Boltzmann’s principle. The approach relates conditional probabilities to the probabilities of the corresponding state transitions. This in turn characterises transfer entropy as a difference of two entropy rates: the rate for a resultant transition and another rate for a possibly irreversible transition within the system affected by an additional source. We then show that this difference, the local transfer entropy, is proportional to the external entropy production, possibly due to irreversibility. Near equilibrium, transfer entropy is also interpreted as the difference in equilibrium stabilities with respect to two scenarios: a default case and the case with an additional source. Finally, we demonstrated that such a thermodynamic treatment is not applicable to information flow, a measure of causal effect.

  8. Enthalpies of Formation of Hydrazine and Its Derivatives.

    Science.gov (United States)

    Dorofeeva, Olga V; Ryzhova, Oxana N; Suchkova, Taisiya A

    2017-07-20

    Enthalpies of formation, Δ f H 298 ° , in both the gas and condensed phase, and enthalpies of sublimation or vaporization have been estimated for hydrazine, NH 2 NH 2 , and its 36 various derivatives using quantum chemical calculations. The composite G4 method has been used along with isodesmic reaction schemes to derive a set of self-consistent high-accuracy gas-phase enthalpies of formation. To estimate the enthalpies of sublimation and vaporization with reasonable accuracy (5-20 kJ/mol), the method of molecular electrostatic potential (MEP) has been used. The value of Δ f H 298 ° (NH 2 NH 2 ,g) = 97.0 ± 3.0 kJ/mol was determined from 75 isogyric reactions involving about 50 reference species; for most of these species, the accurate Δ f H 298 ° (g) values are available in Active Thermochemical Tables (ATcT). The calculated value is in excellent agreement with the reported results of the most accurate models based on coupled cluster theory (97.3 kJ/mol, the average of six calculations). Thus, the difference between the values predicted by high-level theoretical calculations and the experimental value of Δ f H 298 ° (NH 2 NH 2 ,g) = 95.55 ± 0.19 kJ/mol recommended in the ATcT and other comprehensive reference sources is sufficiently large and requires further investigation. Different hydrazine derivatives have been also considered in this work. For some of them, both the enthalpy of formation in the condensed phase and the enthalpy of sublimation or vaporization are available; for other compounds, experimental data for only one of these properties exist. Evidence of accuracy of experimental data for the first group of compounds was provided by the agreement with theoretical Δ f H 298 ° (g) value. The unknown property for the second group of compounds was predicted using the MEP model. This paper presents a systematic comparison of experimentally determined enthalpies of formation and enthalpies of sublimation or vaporization with the results of

  9. RNA graph partitioning for the discovery of RNA modularity: a novel application of graph partition algorithm to biology.

    Directory of Open Access Journals (Sweden)

    Namhee Kim

    Full Text Available Graph representations have been widely used to analyze and design various economic, social, military, political, and biological networks. In systems biology, networks of cells and organs are useful for understanding disease and medical treatments and, in structural biology, structures of molecules can be described, including RNA structures. In our RNA-As-Graphs (RAG framework, we represent RNA structures as tree graphs by translating unpaired regions into vertices and helices into edges. Here we explore the modularity of RNA structures by applying graph partitioning known in graph theory to divide an RNA graph into subgraphs. To our knowledge, this is the first application of graph partitioning to biology, and the results suggest a systematic approach for modular design in general. The graph partitioning algorithms utilize mathematical properties of the Laplacian eigenvector (µ2 corresponding to the second eigenvalues (λ2 associated with the topology matrix defining the graph: λ2 describes the overall topology, and the sum of µ2's components is zero. The three types of algorithms, termed median, sign, and gap cuts, divide a graph by determining nodes of cut by median, zero, and largest gap of µ2's components, respectively. We apply these algorithms to 45 graphs corresponding to all solved RNA structures up through 11 vertices (∼ 220 nucleotides. While we observe that the median cut divides a graph into two similar-sized subgraphs, the sign and gap cuts partition a graph into two topologically-distinct subgraphs. We find that the gap cut produces the best biologically-relevant partitioning for RNA because it divides RNAs at less stable connections while maintaining junctions intact. The iterative gap cuts suggest basic modules and assembly protocols to design large RNA structures. Our graph substructuring thus suggests a systematic approach to explore the modularity of biological networks. In our applications to RNA structures, subgraphs

  10. Compressibility and rarefaction effects on entropy and entropy generation in micro/nano Couette flow using DSMC

    International Nuclear Information System (INIS)

    Ejtehadi, Omid; Esfahani, Javad Abolfazli; Roohi, Ehsan

    2012-01-01

    In the present work, compressible flow of argon gas in the famous problem of Couette flow in micro/nano-scale is considered and numerically analyzed using the direct simulation Monte Carlo (DSMC) method. The effects of compressibility and rarefaction on entropy and entropy generation in terms of viscous dissipation and thermal diffusion are studied in a wide range of Mach and Knudsen numbers and the observed physics are discussed. In this regard, we computed entropy by using its kinetic theory formulation in a microscopic way while the entropy generation distribution is achieved by applying a semi-microscopic approach and thoroughly free from equilibrium assumptions. The results of our simulations demonstrated that the entropy profiles are in accordance with the temperature profiles. It is also illustrated that the increase of Mach number will result in non-uniform entropy profiles with increase in the vicinity of the central regions of the channel. Moreover, generation of entropy in all regions of the domain stages clear growth. By contrast, increasing the Knudsen number has inverse effects such as: uniform entropy profiles and a falling off in entropy generation amount throughout the channel.

  11. Expert and Novice Approaches to Using Graphs: Evidence from Eye-Track Experiments

    Science.gov (United States)

    Wirth, K. R.; Lindgren, J. M.

    2015-12-01

    Professionals and students in geology use an array of graphs to study the earth, but relatively little detail is known about how users interact with these graphs. Comprehension of graphical information in the earth sciences is further complicated by the common use of non-traditional formats (e.g., inverted axes, logarithmic scales, normalized plots, ternary diagrams). Many educators consider graph-reading skills an important outcome of general education science curricula, so it is critical that we understand both the development of graph-reading skills and the instructional practices that are most efficacious. Eye-tracking instruments provide quantitative information about eye movements and offer important insights into the development of expertise in graph use. We measured the graph reading skills and eye movements of novices (students with a variety of majors and educational attainment) and experts (faculty and staff from a variety of disciplines) while observing traditional and non-traditional graph formats. Individuals in the expert group consistently demonstrated significantly greater accuracy in responding to questions (e.g., retrieval, interpretation, prediction) about graphs. Among novices, only the number of college math and science courses correlated with response accuracy. Interestingly, novices and experts exhibited similar eye-tracks when they first encountered a new graph; they typically scanned through the title, x and y-axes, and data regions in the first 5-15 seconds. However, experts are readily distinguished from novices by a greater number of eye movements (20-35%) between the data and other graph elements (e.g., title, x-axis, y-axis) both during and after the initial orientation phase. We attribute the greater eye movements between the different graph elements an outcome of the generally better-developed self-regulation skills (goal-setting, monitoring, self-evaluation) that likely characterize individuals in our expert group.

  12. Proposal for determining changes in entropy of semi ideal gas using mean values of temperature functions

    Directory of Open Access Journals (Sweden)

    Pejović Branko B.

    2014-01-01

    Full Text Available In a semi-ideal gas, entropy changes cannot be determined through the medium specific heat capacity in a manner as determined by the change of internal energy and enthalpy, i.e. the amount of heat exchanged. Taking this into account, the authors conducted two models through which it is possible to determine the change in the specific entropy of a semi-ideal gas for arbitrary temperature interval using the spread sheet method, using the mean values of the appropriate functions. The idea is to replace integration, which occurs here in evitably, with mean values of the previous functions. The models are derived based on the functional dependence of the actual specific heat capacity on the temperature. The theorem used is that of the mean value of a function as well as the mathematical properties of the definite integral. The mean value of a fractional function is determined via its integrand while the logarithmic functions were performed by applying a suitable transformation of the differential calculus. The relations derived relation, using the computer program, have enabled the design of appropriate thermodynamic tables through which it is possible to determine the change in entropy of arbitrary state changes in an efficient and rational manner, without the use of calculus or finished forms. In this way, the change in the entropy of a semi-ideal gas is determined for an arbitrary temperature interval using the method which is analogous to that applied in determining the change of internal energy and enthalpy or the amount of heat exchanged, which was the goal of the work. Verification of the proposed method for both the above functions was performed for a a few characteristic semi-ideal gases where change c(T is significant, for the three adopted temperature intervals, for the characteristic change of state. This was compared to the results of the classical integral and the proposed method through the prepared tables. In certain or special cases

  13. Entropy, neutro-entropy and anti-entropy for neutrosophic information

    OpenAIRE

    Vasile Patrascu

    2017-01-01

    This article shows a deca-valued representation of neutrosophic information in which are defined the following features: truth, falsity, weak truth, weak falsity, ignorance, contradiction, saturation, neutrality, ambiguity and hesitation. Using these features, there are constructed computing formulas for entropy, neutro-entropy and anti-entropy.

  14. An original approach to the mathematical concept of graph from braid crafts

    Directory of Open Access Journals (Sweden)

    Albanese Veronica

    2016-01-01

    Full Text Available In previous researches we found that a community of Argentinean artisans models its own practices of braiding using graphs. Inspired by these findings, we designed an educational activity to introduce the concept of graphs. The study of graphs helps students to develop combinatorial and systematic thinking as well as skills to model reality and abstract and generalize patterns from particular situations. The tasks proposed aim to construct the concept of graphs, then identify characteristics that allow some graphs to be models of braids and finally use them to invent more graphs for new braids. The activity performed in a secondary school teachers’ educational course, had quite satisfactory results due to the number of braids invented and the small amount of mistakes made by the participants.

  15. Increased signaling entropy in cancer requires the scale-free property of protein interaction networks

    Science.gov (United States)

    Teschendorff, Andrew E.; Banerji, Christopher R. S.; Severini, Simone; Kuehn, Reimer; Sollich, Peter

    2015-01-01

    One of the key characteristics of cancer cells is an increased phenotypic plasticity, driven by underlying genetic and epigenetic perturbations. However, at a systems-level it is unclear how these perturbations give rise to the observed increased plasticity. Elucidating such systems-level principles is key for an improved understanding of cancer. Recently, it has been shown that signaling entropy, an overall measure of signaling pathway promiscuity, and computable from integrating a sample's gene expression profile with a protein interaction network, correlates with phenotypic plasticity and is increased in cancer compared to normal tissue. Here we develop a computational framework for studying the effects of network perturbations on signaling entropy. We demonstrate that the increased signaling entropy of cancer is driven by two factors: (i) the scale-free (or near scale-free) topology of the interaction network, and (ii) a subtle positive correlation between differential gene expression and node connectivity. Indeed, we show that if protein interaction networks were random graphs, described by Poisson degree distributions, that cancer would generally not exhibit an increased signaling entropy. In summary, this work exposes a deep connection between cancer, signaling entropy and interaction network topology. PMID:25919796

  16. Numerical study of entropy generation and melting heat transfer on MHD generalised non-Newtonian fluid (GNF): Application to optimal energy

    Science.gov (United States)

    Iqbal, Z.; Mehmood, Zaffar; Ahmad, Bilal

    2018-05-01

    This paper concerns an application to optimal energy by incorporating thermal equilibrium on MHD-generalised non-Newtonian fluid model with melting heat effect. Highly nonlinear system of partial differential equations is simplified to a nonlinear system using boundary layer approach and similarity transformations. Numerical solutions of velocity and temperature profile are obtained by using shooting method. The contribution of entropy generation is appraised on thermal and fluid velocities. Physical features of relevant parameters have been discussed by plotting graphs and tables. Some noteworthy findings are: Prandtl number, power law index and Weissenberg number contribute in lowering mass boundary layer thickness and entropy effect and enlarging thermal boundary layer thickness. However, an increasing mass boundary layer effect is only due to melting heat parameter. Moreover, thermal boundary layers have same trend for all parameters, i.e., temperature enhances with increase in values of significant parameters. Similarly, Hartman and Weissenberg numbers enhance Bejan number.

  17. Bond graph modeling of centrifugal compression systems

    OpenAIRE

    Uddin, Nur; Gravdahl, Jan Tommy

    2015-01-01

    A novel approach to model unsteady fluid dynamics in a compressor network by using a bond graph is presented. The model is intended in particular for compressor control system development. First, we develop a bond graph model of a single compression system. Bond graph modeling offers a different perspective to previous work by modeling the compression system based on energy flow instead of fluid dynamics. Analyzing the bond graph model explains the energy flow during compressor surge. Two pri...

  18. Towards Scalable Graph Computation on Mobile Devices.

    Science.gov (United States)

    Chen, Yiqi; Lin, Zhiyuan; Pienta, Robert; Kahng, Minsuk; Chau, Duen Horng

    2014-10-01

    Mobile devices have become increasingly central to our everyday activities, due to their portability, multi-touch capabilities, and ever-improving computational power. Such attractive features have spurred research interest in leveraging mobile devices for computation. We explore a novel approach that aims to use a single mobile device to perform scalable graph computation on large graphs that do not fit in the device's limited main memory, opening up the possibility of performing on-device analysis of large datasets, without relying on the cloud. Based on the familiar memory mapping capability provided by today's mobile operating systems, our approach to scale up computation is powerful and intentionally kept simple to maximize its applicability across the iOS and Android platforms. Our experiments demonstrate that an iPad mini can perform fast computation on large real graphs with as many as 272 million edges (Google+ social graph), at a speed that is only a few times slower than a 13″ Macbook Pro. Through creating a real world iOS app with this technique, we demonstrate the strong potential application for scalable graph computation on a single mobile device using our approach.

  19. Towards Scalable Graph Computation on Mobile Devices

    Science.gov (United States)

    Chen, Yiqi; Lin, Zhiyuan; Pienta, Robert; Kahng, Minsuk; Chau, Duen Horng

    2015-01-01

    Mobile devices have become increasingly central to our everyday activities, due to their portability, multi-touch capabilities, and ever-improving computational power. Such attractive features have spurred research interest in leveraging mobile devices for computation. We explore a novel approach that aims to use a single mobile device to perform scalable graph computation on large graphs that do not fit in the device's limited main memory, opening up the possibility of performing on-device analysis of large datasets, without relying on the cloud. Based on the familiar memory mapping capability provided by today's mobile operating systems, our approach to scale up computation is powerful and intentionally kept simple to maximize its applicability across the iOS and Android platforms. Our experiments demonstrate that an iPad mini can perform fast computation on large real graphs with as many as 272 million edges (Google+ social graph), at a speed that is only a few times slower than a 13″ Macbook Pro. Through creating a real world iOS app with this technique, we demonstrate the strong potential application for scalable graph computation on a single mobile device using our approach. PMID:25859564

  20. A hierarchical approach to reducing communication in parallel graph algorithms

    KAUST Repository

    Harshvardhan,; Amato, Nancy M.; Rauchwerger, Lawrence

    2015-01-01

    . This is exacerbated in scale-free networks, such as social and web graphs, which contain hub vertices that have large degrees and therefore send a large number of messages over the network. Furthermore, many graph algorithms and computations send the same data to each

  1. A Novel MADM Approach Based on Fuzzy Cross Entropy with Interval-Valued Intuitionistic Fuzzy Sets

    Directory of Open Access Journals (Sweden)

    Xin Tong

    2015-01-01

    Full Text Available The paper presents a novel multiple attribute decision-making (MADM approach for the problem with completely unknown attribute weights in the framework of interval-valued intuitionistic fuzzy sets (IVIFS. First, the fuzzy cross entropy and discrimination degree of IVIFS are defied. Subsequently, based on the discrimination degree of IVIFS, a nonlinear programming model to minimize the total deviation of discrimination degrees between alternatives and the positive ideal solution PIS as well as the negative ideal solution (NIS is constructed to obtain the attribute weights and, then, the weighted discrimination degree. Finally, all the alternatives are ranked according to the relative closeness coefficients using the extended TOPSIS method, and the most desirable alternative is chosen. The proposed approach extends the research method of MADM based on the IVIF cross entropy. Finally, we illustrate the feasibility and validity of the proposed method by two examples.

  2. Сlassification of methods of production of computer forensic by usage approach of graph theory

    OpenAIRE

    Anna Ravilyevna Smolina; Alexander Alexandrovich Shelupanov

    2016-01-01

    Сlassification of methods of production of computer forensic by usage approach of graph theory is proposed. If use this classification, it is possible to accelerate and simplify the search of methods of production of computer forensic and this process to automatize.

  3. Entropy Learning in Neural Network

    Directory of Open Access Journals (Sweden)

    Geok See Ng

    2017-12-01

    Full Text Available In this paper, entropy term is used in the learning phase of a neural network.  As learning progresses, more hidden nodes get into saturation.  The early creation of such hidden nodes may impair generalisation.  Hence entropy approach is proposed to dampen the early creation of such nodes.  The entropy learning also helps to increase the importance of relevant nodes while dampening the less important nodes.  At the end of learning, the less important nodes can then be eliminated to reduce the memory requirements of the neural network.

  4. A Bond Graph Approach for the Modeling and Simulation of a Buck Converter

    Directory of Open Access Journals (Sweden)

    Rached Zrafi

    2018-01-01

    Full Text Available This paper deals with the modeling of bond graph buck converter systems. The bond graph formalism, which represents a heterogeneous formalism for physical modeling, is used to design a sub-model of a power MOSFET and PiN diode switchers. These bond graph models are based on the device’s electrical elements. The application of these models to a bond graph buck converter permit us to obtain an invariant causal structure when the switch devices change state. This paper shows the usefulness of the bond graph device’s modeling to simulate an implicit bond graph buck converter.

  5. Experimental measurement of enthalpy increments of Th0.25Ce0.75O2

    International Nuclear Information System (INIS)

    Babu, R.; Balakrishnan, S.; Ananthasivan, K.; Nagarajan, K.

    2013-01-01

    Thorium has been suggested as an alternative fertile material for a nuclear fuel cycle, and an inert matrix for burning plutonium and for waste disposal. The third stage of India's nuclear power programme envisages utilization of thorium and plutonium as a fuel in Advanced Heavy Water Reactor (AHWR) and Accelerator Driven Sub-critical Systems (ADSS). Solid solutions of ThO 2 -PuO 2 are of importance because of coexistence of Th with Pu during the breeding cycle. CeO 2 is used as a PuO 2 analog due to similar ionic radii of cations and similar physico-chemical properties of the oxides. ThO 2 forms a homogeneous solid solution with the cubic fluorite structure when doped with Ce in the entire compositional range. In the development of mixed oxide nuclear fuels, knowledge of thermodynamic properties of thorium oxide and its mixtures has become extremely importance for understanding the fuel behavior during irradiation and for predicting the performance of the fuel under accidental conditions. Thermodynamic functions such as the enthalpy increment and heat capacity of the theria-ceria solid solution have not been measured experimentally. Hence, the enthalpy increments of thoria-ceria solid solutions, Th 0.25 Ce 0.75 O 2 by inverse drop calorimetry in the temperature range 523-1723 K have been measured. The measured enthalpy increments were fitted in to polynomial functions by using the least squares method and the other thermodynamic functions such as heat capacity, entropy and Gibbs energy functions were computed in the temperature range 298-1800 K. The reported thermodynamic functions for Th 0.25 Ce 0.75 O 2 forms the first experimental data and the heat capacity of (Th,Ce)O 2 solid solutions was shown to obey the Neumann-Kopp's rule. (author)

  6. Linear game non-contextuality and Bell inequalities—a graph-theoretic approach

    International Nuclear Information System (INIS)

    Rosicka, M; Ramanathan, R; Gnaciński, P; Horodecki, M; Horodecki, K; Horodecki, P; Severini, S

    2016-01-01

    We study the classical and quantum values of a class of one- and two-party unique games, that generalizes the well-known XOR games to the case of non-binary outcomes. In the bipartite case the generalized XOR (XOR-d) games we study are a subclass of the well-known linear games. We introduce a ‘constraint graph’ associated to such a game, with the constraints defining the game represented by an edge-coloring of the graph. We use the graph-theoretic characterization to relate the task of finding equivalent games to the notion of signed graphs and switching equivalence from graph theory. We relate the problem of computing the classical value of single-party anti-correlation XOR games to finding the edge bipartization number of a graph, which is known to be MaxSNP hard, and connect the computation of the classical value of XOR-d games to the identification of specific cycles in the graph. We construct an orthogonality graph of the game from the constraint graph and study its Lovász theta number as a general upper bound on the quantum value even in the case of single-party contextual XOR-d games. XOR-d games possess appealing properties for use in device-independent applications such as randomness of the local correlated outcomes in the optimal quantum strategy. We study the possibility of obtaining quantum algebraic violation of these games, and show that no finite XOR-d game possesses the property of pseudo-telepathy leaving the frequently used chained Bell inequalities as the natural candidates for such applications. We also show this lack of pseudo-telepathy for multi-party XOR-type inequalities involving two-body correlation functions. (paper)

  7. Linear game non-contextuality and Bell inequalities—a graph-theoretic approach

    Science.gov (United States)

    Rosicka, M.; Ramanathan, R.; Gnaciński, P.; Horodecki, K.; Horodecki, M.; Horodecki, P.; Severini, S.

    2016-04-01

    We study the classical and quantum values of a class of one- and two-party unique games, that generalizes the well-known XOR games to the case of non-binary outcomes. In the bipartite case the generalized XOR (XOR-d) games we study are a subclass of the well-known linear games. We introduce a ‘constraint graph’ associated to such a game, with the constraints defining the game represented by an edge-coloring of the graph. We use the graph-theoretic characterization to relate the task of finding equivalent games to the notion of signed graphs and switching equivalence from graph theory. We relate the problem of computing the classical value of single-party anti-correlation XOR games to finding the edge bipartization number of a graph, which is known to be MaxSNP hard, and connect the computation of the classical value of XOR-d games to the identification of specific cycles in the graph. We construct an orthogonality graph of the game from the constraint graph and study its Lovász theta number as a general upper bound on the quantum value even in the case of single-party contextual XOR-d games. XOR-d games possess appealing properties for use in device-independent applications such as randomness of the local correlated outcomes in the optimal quantum strategy. We study the possibility of obtaining quantum algebraic violation of these games, and show that no finite XOR-d game possesses the property of pseudo-telepathy leaving the frequently used chained Bell inequalities as the natural candidates for such applications. We also show this lack of pseudo-telepathy for multi-party XOR-type inequalities involving two-body correlation functions.

  8. Towards a probabilistic definition of entropy: An investigation of the effects of a new curriculum on students' understanding of thermodynamics

    Science.gov (United States)

    Colon-Garcia, Evy B.

    Thermodynamics is a vital tool in understanding why reactions happen; nevertheless, it is often considered a difficult topic. Prior studies have shown that students struggle with fundamental thermodynamic concepts such as entropy, enthalpy and Gibbs energy even in upper level physical chemistry courses. Thermodynamics, as a general chemistry topic, can be more math-intensive than other topics such as bonding or intermolecular forces. As a result, it is possible for students to get lost in the algorithms and overlook the important underlying theoretical concepts. Students' difficulties in understanding thermodynamics may be contributing to their inability to explain phenomena such as phase changes and manipulations of equilibrium systems. Current chemistry curricula split the thermodynamic chapters over a span of two semesters as well as splitting it over different units. This division fails to make explicit the connection between Enthalpy, Entropy and Gibbs Energy and how they affect how and why every reaction or process happens. The reason for this division of topics is not based on any educational research rather than opinions as to what will not overwhelm the students. Additionally, students who take only one semester of General Chemistry will leave without being instructed in what is considered to be one of the most fundamental concepts in Chemistry, Thermodynamics. Chemistry, Life, the Universe and Everything (CLUE) is a general chemistry course developed with the explicit goal of addressing the major obstacles that inhibit students from acquiring an appreciation and mastery of the chemical principles upon which other sciences depend. Using a control and treatment group, the effectiveness of this new curriculum was evaluated for two main aspects: 1. What is students' understanding of entropy?, 2. Can an alternative instructional approach to teaching Thermodynamics (Chemistry, Life, the Universe and Everything - CLUE) improve students' understanding of Entropy

  9. A Qualitative Approach to Sketch the Graph of a Function.

    Science.gov (United States)

    Alson, Pedro

    1992-01-01

    Presents a qualitative and global method of graphing functions that involves transformations of the graph of a known function in the cartesian coordinate system referred to as graphic operators. Explains how the method has been taught to students and some comments about the results obtained. (MDH)

  10. iBGP: A Bipartite Graph Propagation Approach for Mobile Advertising Fraud Detection

    OpenAIRE

    Hu, Jinlong; Liang, Junjie; Dong, Shoubin

    2017-01-01

    Online mobile advertising plays a vital financial role in supporting free mobile apps, but detecting malicious apps publishers who generate fraudulent actions on the advertisements hosted on their apps is difficult, since fraudulent traffic often mimics behaviors of legitimate users and evolves rapidly. In this paper, we propose a novel bipartite graph-based propagation approach, iBGP, for mobile apps advertising fraud detection in large advertising system. We exploit the characteristics of m...

  11. Entanglement entropy in top-down models

    Energy Technology Data Exchange (ETDEWEB)

    Jones, Peter A.R.; Taylor, Marika [Mathematical Sciences and STAG Research Centre, University of Southampton,Highfield, Southampton, SO17 1BJ (United Kingdom)

    2016-08-26

    We explore holographic entanglement entropy in ten-dimensional supergravity solutions. It has been proposed that entanglement entropy can be computed in such top-down models using minimal surfaces which asymptotically wrap the compact part of the geometry. We show explicitly in a wide range of examples that the holographic entanglement entropy thus computed agrees with the entanglement entropy computed using the Ryu-Takayanagi formula from the lower-dimensional Einstein metric obtained from reduction over the compact space. Our examples include not only consistent truncations but also cases in which no consistent truncation exists and Kaluza-Klein holography is used to identify the lower-dimensional Einstein metric. We then give a general proof, based on the Lewkowycz-Maldacena approach, of the top-down entanglement entropy formula.

  12. Entanglement entropy in top-down models

    International Nuclear Information System (INIS)

    Jones, Peter A.R.; Taylor, Marika

    2016-01-01

    We explore holographic entanglement entropy in ten-dimensional supergravity solutions. It has been proposed that entanglement entropy can be computed in such top-down models using minimal surfaces which asymptotically wrap the compact part of the geometry. We show explicitly in a wide range of examples that the holographic entanglement entropy thus computed agrees with the entanglement entropy computed using the Ryu-Takayanagi formula from the lower-dimensional Einstein metric obtained from reduction over the compact space. Our examples include not only consistent truncations but also cases in which no consistent truncation exists and Kaluza-Klein holography is used to identify the lower-dimensional Einstein metric. We then give a general proof, based on the Lewkowycz-Maldacena approach, of the top-down entanglement entropy formula.

  13. Multiscale weighted colored graphs for protein flexibility and rigidity analysis

    Science.gov (United States)

    Bramer, David; Wei, Guo-Wei

    2018-02-01

    Protein structural fluctuation, measured by Debye-Waller factors or B-factors, is known to correlate to protein flexibility and function. A variety of methods has been developed for protein Debye-Waller factor prediction and related applications to domain separation, docking pose ranking, entropy calculation, hinge detection, stability analysis, etc. Nevertheless, none of the current methodologies are able to deliver an accuracy of 0.7 in terms of the Pearson correlation coefficients averaged over a large set of proteins. In this work, we introduce a paradigm-shifting geometric graph model, multiscale weighted colored graph (MWCG), to provide a new generation of computational algorithms to significantly change the current status of protein structural fluctuation analysis. Our MWCG model divides a protein graph into multiple subgraphs based on interaction types between graph nodes and represents the protein rigidity by generalized centralities of subgraphs. MWCGs not only predict the B-factors of protein residues but also accurately analyze the flexibility of all atoms in a protein. The MWCG model is validated over a number of protein test sets and compared with many standard methods. An extensive numerical study indicates that the proposed MWCG offers an accuracy of over 0.8 and thus provides perhaps the first reliable method for estimating protein flexibility and B-factors. It also simultaneously predicts all-atom flexibility in a molecule.

  14. Entropy Budget for Hawking Evaporation

    Directory of Open Access Journals (Sweden)

    Ana Alonso-Serrano

    2017-07-01

    Full Text Available Blackbody radiation, emitted from a furnace and described by a Planck spectrum, contains (on average an entropy of 3 . 9 ± 2 . 5 bits per photon. Since normal physical burning is a unitary process, this amount of entropy is compensated by the same amount of “hidden information” in correlations between the photons. The importance of this result lies in the posterior extension of this argument to the Hawking radiation from black holes, demonstrating that the assumption of unitarity leads to a perfectly reasonable entropy/information budget for the evaporation process. In order to carry out this calculation, we adopt a variant of the “average subsystem” approach, but consider a tripartite pure system that includes the influence of the rest of the universe, and which allows “young” black holes to still have a non-zero entropy; which we identify with the standard Bekenstein entropy.

  15. Experimental evaluation of enthalpy efficiency and gas-phase contaminant transfer in an enthalpy recovery unit with polymer membrane foils

    DEFF Research Database (Denmark)

    Nie, Jinzhe; Yang, Jianrong; Fang, Lei

    2015-01-01

    Experimental studies were conducted in a laboratory setting to investigate the enthalpy efficiency and gas-phase contaminant transfer in a polymer membrane enthalpy recovery unit. One commercially available polymer membrane enthalpy recovery unit was used as a reference unit. Simulated indoor air...... and outdoor air by twin chambers was connected to the unit. Three chemical gases were dosed to the indoor exhaust air to mimic indoor air contaminants. Based on the measurements of temperature, humidity ratio, and contaminant concentrations of the indoor exhaust air and outdoor air supply upstream...

  16. Сlassification of methods of production of computer forensic by usage approach of graph theory

    Directory of Open Access Journals (Sweden)

    Anna Ravilyevna Smolina

    2016-06-01

    Full Text Available Сlassification of methods of production of computer forensic by usage approach of graph theory is proposed. If use this classification, it is possible to accelerate and simplify the search of methods of production of computer forensic and this process to automatize.

  17. Maximum Kolmogorov-Sinai Entropy Versus Minimum Mixing Time in Markov Chains

    Science.gov (United States)

    Mihelich, M.; Dubrulle, B.; Paillard, D.; Kral, Q.; Faranda, D.

    2018-01-01

    We establish a link between the maximization of Kolmogorov Sinai entropy (KSE) and the minimization of the mixing time for general Markov chains. Since the maximisation of KSE is analytical and easier to compute in general than mixing time, this link provides a new faster method to approximate the minimum mixing time dynamics. It could be interesting in computer sciences and statistical physics, for computations that use random walks on graphs that can be represented as Markov chains.

  18. Rényi entropy and conformal defects

    International Nuclear Information System (INIS)

    Bianchi, Lorenzo; Meineri, Marco; Myers, Robert C.; Smolkin, Michael

    2016-01-01

    We propose a field theoretic framework for calculating the dependence of Rényi entropies on the shape of the entangling surface in a conformal field theory. Our approach rests on regarding the corresponding twist operator as a conformal defect and in particular, we define the displacement operator which implements small local deformations of the entangling surface. We identify a simple constraint between the coefficient defining the two-point function of the displacement operator and the conformal weight of the twist operator, which consolidates a number of distinct conjectures on the shape dependence of the Rényi entropy. As an example, using this approach, we examine a conjecture regarding the universal coefficient associated with a conical singularity in the entangling surface for CFTs in any number of spacetime dimensions. We also provide a general formula for the second order variation of the Rényi entropy arising from small deformations of a spherical entangling surface, extending Mezei’s results for the entanglement entropy.

  19. Rényi entropy and conformal defects

    Energy Technology Data Exchange (ETDEWEB)

    Bianchi, Lorenzo [Institut für Physik, Humboldt-Universität zu Berlin,Zum Großen Windkanal 6, 12489 Berlin (Germany); II. Institut für Theoretische Physik, Universität Hamburg,Luruper Chaussee 149, 22761 Hamburg (Germany); Meineri, Marco [Scuola Normale Superiore and Istituto Nazionale di Fisica Nucleare - Sezione di Pisa,Piazza dei Cavalieri 7, I-56126 Pisa (Italy); Perimeter Institute for Theoretical Physics,31 Caroline Street North, Waterloo, ON N2L 2Y5 (Canada); Myers, Robert C. [Perimeter Institute for Theoretical Physics,31 Caroline Street North, Waterloo, ON N2L 2Y5 (Canada); Smolkin, Michael [Center for Theoretical Physics, Department of Physics, University of California,Berkeley, CA 94720 (United States)

    2016-07-14

    We propose a field theoretic framework for calculating the dependence of Rényi entropies on the shape of the entangling surface in a conformal field theory. Our approach rests on regarding the corresponding twist operator as a conformal defect and in particular, we define the displacement operator which implements small local deformations of the entangling surface. We identify a simple constraint between the coefficient defining the two-point function of the displacement operator and the conformal weight of the twist operator, which consolidates a number of distinct conjectures on the shape dependence of the Rényi entropy. As an example, using this approach, we examine a conjecture regarding the universal coefficient associated with a conical singularity in the entangling surface for CFTs in any number of spacetime dimensions. We also provide a general formula for the second order variation of the Rényi entropy arising from small deformations of a spherical entangling surface, extending Mezei’s results for the entanglement entropy.

  20. Standard molar enthalpies of formation of monochloroacetophenone isomers

    International Nuclear Information System (INIS)

    Ribeiro da Silva, Manuel A.V.; Amaral, Luisa M.P.F.

    2010-01-01

    The standard (p 0 =0.1MPa) molar enthalpies of formation of the liquids 2'-, 3'-, and 4'-chloroacetophenones were derived from the standard molar energies of combustion, in oxygen, to yield CO 2 (g) and HCl . 600H 2 O(l), at T = 298.15 K, measured by rotating-bomb combustion calorimetry. The Calvet microcalorimetry was used to measure the enthalpies of vaporization of the three compounds. These two thermodynamic parameters yielded the standard molar enthalpies of formation of the chloroacetophenone isomers, in the gaseous phase, at T = 298.15 K. (table) An empirical scheme, developed by Cox, was used to estimate the gas-phase enthalpies of formation and the obtained values were compared with the experimental ones.

  1. Shannon versus Kullback-Leibler entropies in nonequilibrium random motion

    International Nuclear Information System (INIS)

    Garbaczewski, Piotr

    2005-01-01

    We analyze dynamical properties of the Shannon information entropy of a continuous probability distribution, which is driven by a standard diffusion process. This entropy choice is confronted with another option, employing the conditional Kullback-Leibler entropy. Both entropies discriminate among various probability distributions, either statically or in the time domain. An asymptotic approach towards equilibrium is typically monotonic in terms of the Kullback entropy. The Shannon entropy time rate needs not to be positive and is a sensitive indicator of the power transfer processes (removal/supply) due to an active environment. In the case of Smoluchowski diffusions, the Kullback entropy time rate coincides with the Shannon entropy 'production' rate

  2. The many faces of graph dynamics

    Science.gov (United States)

    Pignolet, Yvonne Anne; Roy, Matthieu; Schmid, Stefan; Tredan, Gilles

    2017-06-01

    The topological structure of complex networks has fascinated researchers for several decades, resulting in the discovery of many universal properties and reoccurring characteristics of different kinds of networks. However, much less is known today about the network dynamics: indeed, complex networks in reality are not static, but rather dynamically evolve over time. Our paper is motivated by the empirical observation that network evolution patterns seem far from random, but exhibit structure. Moreover, the specific patterns appear to depend on the network type, contradicting the existence of a ‘one fits it all’ model. However, we still lack observables to quantify these intuitions, as well as metrics to compare graph evolutions. Such observables and metrics are needed for extrapolating or predicting evolutions, as well as for interpolating graph evolutions. To explore the many faces of graph dynamics and to quantify temporal changes, this paper suggests to build upon the concept of centrality, a measure of node importance in a network. In particular, we introduce the notion of centrality distance, a natural similarity measure for two graphs which depends on a given centrality, characterizing the graph type. Intuitively, centrality distances reflect the extent to which (non-anonymous) node roles are different or, in case of dynamic graphs, have changed over time, between two graphs. We evaluate the centrality distance approach for five evolutionary models and seven real-world social and physical networks. Our results empirically show the usefulness of centrality distances for characterizing graph dynamics compared to a null-model of random evolution, and highlight the differences between the considered scenarios. Interestingly, our approach allows us to compare the dynamics of very different networks, in terms of scale and evolution speed.

  3. Enthalpy generation from mixing in hohlraum-driven targets

    Science.gov (United States)

    Amendt, Peter; Milovich, Jose

    2016-10-01

    The increase in enthalpy from the physical mixing of two initially separated materials is analytically estimated and applied to ICF implosions and gas-filled hohlraums. Pressure and temperature gradients across a classical interface are shown to be the origin of enthalpy generation from mixing. The amount of enthalpy generation is estimated to be on the order of 100 Joules for a 10 micron-scale annular mixing layer between the solid deuterium-tritium fuel and the undoped high-density carbon ablator of a NIF-scale implosion. A potential resonance is found between the mixing layer thickness and gravitational (Cs2/ g) and temperature-gradient scale lengths, leading to elevated enthalpy generation. These results suggest that if mixing occurs in current capsule designs for the National Ignition Facility, the ignition margin may be appreciably eroded by the associated enthalpy of mixing. The degree of enthalpy generation from mixing of high- Z hohlraum wall material and low- Z gas fills is estimated to be on the order of 100 kJ or more for recent NIF-scale hohlraum experiments, which is consistent with the inferred missing energy based on observed delays in capsule implosion times. Work performed under the auspices of Lawrence Livermore National Security, LLC (LLNS) under Contract No. DE-AC52-07NA27344.

  4. A new entropy based method for computing software structural complexity

    International Nuclear Information System (INIS)

    Roca, Jose L.

    2002-01-01

    In this paper a new methodology for the evaluation of software structural complexity is described. It is based on the entropy evaluation of the random uniform response function associated with the so called software characteristic function SCF. The behavior of the SCF with the different software structures and their relationship with the number of inherent errors is investigated. It is also investigated how the entropy concept can be used to evaluate the complexity of a software structure considering the SCF as a canonical representation of the graph associated with the control flow diagram. The functions, parameters and algorithms that allow to carry out this evaluation are also introduced. After this analytic phase follows the experimental phase, verifying the consistency of the proposed metric and their boundary conditions. The conclusion is that the degree of software structural complexity can be measured as the entropy of the random uniform response function of the SCF. That entropy is in direct relationship with the number of inherent software errors and it implies a basic hazard failure rate for it, so that a minimum structure assures a certain stability and maturity of the program. This metric can be used, either to evaluate the product or the process of software development, as development tool or for monitoring the stability and the quality of the final product. (author)

  5. Holistic Entropy Reduction for Collaborative Filtering

    Directory of Open Access Journals (Sweden)

    Szwabe Andrzej

    2014-07-01

    Full Text Available We propose a collaborative filtering (CF method that uses behavioral data provided as propositions having the RDF-compliant form of (user X, likes, item Y triples. The method involves the application of a novel self-configuration technique for the generation of vector-space representations optimized from the information-theoretic perspective. The method, referred to as Holistic Probabilistic Modus Ponendo Ponens (HPMPP, enables reasoning about the likelihood of unknown facts. The proposed vector-space graph representation model is based on the probabilistic apparatus of quantum Information Retrieval and on the compatibility of all operators representing subjects, predicates, objects and facts. The dual graph-vector representation of the available propositional data enables the entropy-reducing transformation and supports the compositionality of mutually compatible representations. As shown in the experiments presented in the paper, the compositionality of the vector-space representations allows an HPMPP-based recommendation system to identify which of the unknown facts having the triple form (user X, likes, item Y are the most likely to be true in a way that is both effective and, in contrast to methods proposed so far, fully automatic.

  6. Multithreaded Asynchronous Graph Traversal for In-Memory and Semi-External Memory

    KAUST Repository

    Pearce, Roger

    2010-11-01

    Processing large graphs is becoming increasingly important for many domains such as social networks, bioinformatics, etc. Unfortunately, many algorithms and implementations do not scale with increasing graph sizes. As a result, researchers have attempted to meet the growing data demands using parallel and external memory techniques. We present a novel asynchronous approach to compute Breadth-First-Search (BFS), Single-Source-Shortest-Paths, and Connected Components for large graphs in shared memory. Our highly parallel asynchronous approach hides data latency due to both poor locality and delays in the underlying graph data storage. We present an experimental study applying our technique to both In-Memory and Semi-External Memory graphs utilizing multi-core processors and solid-state memory devices. Our experiments using synthetic and real-world datasets show that our asynchronous approach is able to overcome data latencies and provide significant speedup over alternative approaches. For example, on billion vertex graphs our asynchronous BFS scales up to 14x on 16-cores. © 2010 IEEE.

  7. Attack Graph Construction for Security Events Analysis

    Directory of Open Access Journals (Sweden)

    Andrey Alexeevich Chechulin

    2014-09-01

    Full Text Available The paper is devoted to investigation of the attack graphs construction and analysis task for a network security evaluation and real-time security event processing. Main object of this research is the attack modeling process. The paper contains the description of attack graphs building, modifying and analysis technique as well as overview of implemented prototype for network security analysis based on attack graph approach.

  8. Enthalpies of vaporization of organometallic compounds

    International Nuclear Information System (INIS)

    Kuznetsov, N.T.; Sevast'yanov, V.G.; Mitin, V.A.; Krasnodubskaya, S.V.; Zakharov, L.N.; Domrachev, G.A.; AN SSSR, Gor'kij. Inst. Khimii)

    1987-01-01

    A possibility to use the method of additive schemes for the calculation of vaporizaton enthalpies of uranium organometallic compounds is discussed while comparing the values obtained using the method with experimental data. The possibility of apriori evaluation of evaporation enthalpy values of different uranium compounds using the method of additive schemes and structural characteristics of molecules, such as the sum of ligand solid angles, is shown

  9. An approach for brain-controlled prostheses based on Scene Graph Steady-State Visual Evoked Potentials.

    Science.gov (United States)

    Li, Rui; Zhang, Xiaodong; Li, Hanzhe; Zhang, Liming; Lu, Zhufeng; Chen, Jiangcheng

    2018-08-01

    Brain control technology can restore communication between the brain and a prosthesis, and choosing a Brain-Computer Interface (BCI) paradigm to evoke electroencephalogram (EEG) signals is an essential step for developing this technology. In this paper, the Scene Graph paradigm used for controlling prostheses was proposed; this paradigm is based on Steady-State Visual Evoked Potentials (SSVEPs) regarding the Scene Graph of a subject's intention. A mathematic model was built to predict SSVEPs evoked by the proposed paradigm and a sinusoidal stimulation method was used to present the Scene Graph stimulus to elicit SSVEPs from subjects. Then, a 2-degree of freedom (2-DOF) brain-controlled prosthesis system was constructed to validate the performance of the Scene Graph-SSVEP (SG-SSVEP)-based BCI. The classification of SG-SSVEPs was detected via the Canonical Correlation Analysis (CCA) approach. To assess the efficiency of proposed BCI system, the performances of traditional SSVEP-BCI system were compared. Experimental results from six subjects suggested that the proposed system effectively enhanced the SSVEP responses, decreased the degradation of SSVEP strength and reduced the visual fatigue in comparison with the traditional SSVEP-BCI system. The average signal to noise ratio (SNR) of SG-SSVEP was 6.31 ± 2.64 dB, versus 3.38 ± 0.78 dB of traditional-SSVEP. In addition, the proposed system achieved good performances in prosthesis control. The average accuracy was 94.58% ± 7.05%, and the corresponding high information transfer rate (IRT) was 19.55 ± 3.07 bit/min. The experimental results revealed that the SG-SSVEP based BCI system achieves the good performance and improved the stability relative to the conventional approach. Copyright © 2018 Elsevier B.V. All rights reserved.

  10. Study on the enthalpy of solution and enthalpy of dilution for the ionic liquid [C3mim][Val] (1-propyl-3-methylimidazolium valine)

    International Nuclear Information System (INIS)

    Guan Wei; Li Long; Ma Xiaoxue; Tong Jing; Fang Dawei; Yang Jiazhen

    2012-01-01

    Graphical abstract: The thermodynamic cycle for estimation of the hydration enthalpy of ionic liquid [C 3 mim][Val]. Highlights: ► A new amino acid ionic liquid [C 3 mim][Val] was prepared. ► The molar enthalpies of solution of the ionic liquid. ► The hydration enthalpy of the cation [C 3 mim] + was estimated. ► The molar enthalpies of dilution, of aqueous [C 3 mim][Val] were measured. - Abstract: A new amino acid ionic liquid (AAIL) [C 3 mim][Val] (1-propyl-3-methylimidazolium valine) was prepared by the neutralization method. Using the solution-reaction isoperibol calorimeter, molar solution enthalpies of the ionic liquid [C 3 mim][Val] with known amounts of water and with different concentrations in molality were measured at T = 298.15 K. In terms of standard addition method (SAM) and Archer’s method, the standard molar enthalpy of solution for [C 3 mim][Val] without water, Δ s H m ∘ = (−55.7 ± 0.4) kJ · mol −1 , was obtained. The hydration enthalpy of the cation [C 3 mim] + , ΔH + ([C 3 mim] + ) = −226 kJ · mol −1 , was estimated in terms of Glasser’s theory. Using the RD496-III heat conduction microcalorimeter, the molar enthalpies of dilution, Δ D H m (m i → m f ), of aqueous [C 3 mim][Val] with various values of molality were measured. The values of Δ D H m (m i → m f ) were fitted to Pitzer’s ion-interaction model and the values of apparent relative molar enthalpy, φ L, calculated using Pitzer’s ion-interaction model.

  11. Dry sliding wear behavior of laser clad TiVCrAlSi high entropy alloy coatings on Ti–6Al–4V substrate

    International Nuclear Information System (INIS)

    Huang, Can; Zhang, Yongzhong; Vilar, Rui; Shen, Jianyun

    2012-01-01

    Highlights: ► TiVCrAlSi high entropy alloy coatings were obtained on Ti–6Al–4V by laser cladding. ► (Ti,V) 5 Si 3 forms because the formation is accompanied of large variation on enthalpy. ► Wear resistance of Ti–6Al–4V is improved by laser cladding with TiVCrAlSi. ► The wear mechanism is investigated. -- Abstract: Approximately equimolar ratio TiVCrAlSi high entropy alloy coatings has been deposited by laser cladding on Ti–6Al–4V alloy. The analysis of the microstructure by scanning electron microscopy (SEM) shows that the coating is metallurgically bonded to the substrate. X-ray diffraction (XRD) and energy dispersive spectrometer (EDS) analyses show that TiVCrAlSi coating is composed of precipitates of (Ti,V) 5 Si 3 dispersed in a body-centered cubic (BCC) matrix. Intermetallic compound (Ti,V) 5 Si 3 forms because the formation is accompanied by larger variation on enthalpy, which may offset the entropy term. The dry sliding wear tests show that the wear resistance of Ti–6Al–4V is improved by laser cladding with TiVCrAlSi. The enhancement of the wear resistance is explained by the presence of the hard silicide phase dispersed in a relatively ductile BCC matrix, which allows sliding wear to occur in the mild oxidative regime for a wide range of testing conditions.

  12. Conformational Entropy as Collective Variable for Proteins.

    Science.gov (United States)

    Palazzesi, Ferruccio; Valsson, Omar; Parrinello, Michele

    2017-10-05

    Many enhanced sampling methods rely on the identification of appropriate collective variables. For proteins, even small ones, finding appropriate descriptors has proven challenging. Here we suggest that the NMR S 2 order parameter can be used to this effect. We trace the validity of this statement to the suggested relation between S 2 and conformational entropy. Using the S 2 order parameter and a surrogate for the protein enthalpy in conjunction with metadynamics or variationally enhanced sampling, we are able to reversibly fold and unfold a small protein and draw its free energy at a fraction of the time that is needed in unbiased simulations. We also use S 2 in combination with the free energy flooding method to compute the unfolding rate of this peptide. We repeat this calculation at different temperatures to obtain the unfolding activation energy.

  13. Modeling flow and transport in fracture networks using graphs

    Science.gov (United States)

    Karra, S.; O'Malley, D.; Hyman, J. D.; Viswanathan, H. S.; Srinivasan, G.

    2018-03-01

    Fractures form the main pathways for flow in the subsurface within low-permeability rock. For this reason, accurately predicting flow and transport in fractured systems is vital for improving the performance of subsurface applications. Fracture sizes in these systems can range from millimeters to kilometers. Although modeling flow and transport using the discrete fracture network (DFN) approach is known to be more accurate due to incorporation of the detailed fracture network structure over continuum-based methods, capturing the flow and transport in such a wide range of scales is still computationally intractable. Furthermore, if one has to quantify uncertainty, hundreds of realizations of these DFN models have to be run. To reduce the computational burden, we solve flow and transport on a graph representation of a DFN. We study the accuracy of the graph approach by comparing breakthrough times and tracer particle statistical data between the graph-based and the high-fidelity DFN approaches, for fracture networks with varying number of fractures and degree of heterogeneity. Due to our recent developments in capabilities to perform DFN high-fidelity simulations on fracture networks with large number of fractures, we are in a unique position to perform such a comparison. We show that the graph approach shows a consistent bias with up to an order of magnitude slower breakthrough when compared to the DFN approach. We show that this is due to graph algorithm's underprediction of the pressure gradients across intersections on a given fracture, leading to slower tracer particle speeds between intersections and longer travel times. We present a bias correction methodology to the graph algorithm that reduces the discrepancy between the DFN and graph predictions. We show that with this bias correction, the graph algorithm predictions significantly improve and the results are very accurate. The good accuracy and the low computational cost, with O (104) times lower times than

  14. Entropy in molecular recognition by proteins.

    Science.gov (United States)

    Caro, José A; Harpole, Kyle W; Kasinath, Vignesh; Lim, Jackwee; Granja, Jeffrey; Valentine, Kathleen G; Sharp, Kim A; Wand, A Joshua

    2017-06-20

    Molecular recognition by proteins is fundamental to molecular biology. Dissection of the thermodynamic energy terms governing protein-ligand interactions has proven difficult, with determination of entropic contributions being particularly elusive. NMR relaxation measurements have suggested that changes in protein conformational entropy can be quantitatively obtained through a dynamical proxy, but the generality of this relationship has not been shown. Twenty-eight protein-ligand complexes are used to show a quantitative relationship between measures of fast side-chain motion and the underlying conformational entropy. We find that the contribution of conformational entropy can range from favorable to unfavorable, which demonstrates the potential of this thermodynamic variable to modulate protein-ligand interactions. For about one-quarter of these complexes, the absence of conformational entropy would render the resulting affinity biologically meaningless. The dynamical proxy for conformational entropy or "entropy meter" also allows for refinement of the contributions of solvent entropy and the loss in rotational-translational entropy accompanying formation of high-affinity complexes. Furthermore, structure-based application of the approach can also provide insight into long-lived specific water-protein interactions that escape the generic treatments of solvent entropy based simply on changes in accessible surface area. These results provide a comprehensive and unified view of the general role of entropy in high-affinity molecular recognition by proteins.

  15. Standard molar enthalpies of formation of monochloroacetophenone isomers

    Energy Technology Data Exchange (ETDEWEB)

    Ribeiro da Silva, Manuel A.V., E-mail: risilva@fc.up.p [Centro de Investigacao em Quimica, Department of Chemistry and Biochemistry, Faculty of Science, University of Porto, Rua do Campo Alegre, 687, P-4169-007 Porto (Portugal); Amaral, Luisa M.P.F. [Centro de Investigacao em Quimica, Department of Chemistry and Biochemistry, Faculty of Science, University of Porto, Rua do Campo Alegre, 687, P-4169-007 Porto (Portugal)

    2010-12-15

    The standard (p{sup 0}=0.1MPa) molar enthalpies of formation of the liquids 2'-, 3'-, and 4'-chloroacetophenones were derived from the standard molar energies of combustion, in oxygen, to yield CO{sub 2}(g) and HCl . 600H{sub 2}O(l), at T = 298.15 K, measured by rotating-bomb combustion calorimetry. The Calvet microcalorimetry was used to measure the enthalpies of vaporization of the three compounds. These two thermodynamic parameters yielded the standard molar enthalpies of formation of the chloroacetophenone isomers, in the gaseous phase, at T = 298.15 K. (table) An empirical scheme, developed by Cox, was used to estimate the gas-phase enthalpies of formation and the obtained values were compared with the experimental ones.

  16. Efficient nonparametric and asymptotic Bayesian model selection methods for attributed graph clustering

    KAUST Repository

    Xu, Zhiqiang

    2017-02-16

    Attributed graph clustering, also known as community detection on attributed graphs, attracts much interests recently due to the ubiquity of attributed graphs in real life. Many existing algorithms have been proposed for this problem, which are either distance based or model based. However, model selection in attributed graph clustering has not been well addressed, that is, most existing algorithms assume the cluster number to be known a priori. In this paper, we propose two efficient approaches for attributed graph clustering with automatic model selection. The first approach is a popular Bayesian nonparametric method, while the second approach is an asymptotic method based on a recently proposed model selection criterion, factorized information criterion. Experimental results on both synthetic and real datasets demonstrate that our approaches for attributed graph clustering with automatic model selection significantly outperform the state-of-the-art algorithm.

  17. Efficient nonparametric and asymptotic Bayesian model selection methods for attributed graph clustering

    KAUST Repository

    Xu, Zhiqiang; Cheng, James; Xiao, Xiaokui; Fujimaki, Ryohei; Muraoka, Yusuke

    2017-01-01

    Attributed graph clustering, also known as community detection on attributed graphs, attracts much interests recently due to the ubiquity of attributed graphs in real life. Many existing algorithms have been proposed for this problem, which are either distance based or model based. However, model selection in attributed graph clustering has not been well addressed, that is, most existing algorithms assume the cluster number to be known a priori. In this paper, we propose two efficient approaches for attributed graph clustering with automatic model selection. The first approach is a popular Bayesian nonparametric method, while the second approach is an asymptotic method based on a recently proposed model selection criterion, factorized information criterion. Experimental results on both synthetic and real datasets demonstrate that our approaches for attributed graph clustering with automatic model selection significantly outperform the state-of-the-art algorithm.

  18. The cavity approach to parallel dynamics of Ising spins on a graph

    International Nuclear Information System (INIS)

    Neri, I; Bollé, D

    2009-01-01

    We use the cavity method to study the parallel dynamics of disordered Ising models on a graph. In particular, we derive a set of recursive equations in single-site probabilities of paths propagating along the edges of the graph. These equations are analogous to the cavity equations for equilibrium models and are exact on a tree. On graphs with exclusively directed edges we find an exact expression for the stationary distribution. We present the phase diagrams for an Ising model on an asymmetric Bethe lattice and for a neural network with Hebbian interactions on an asymmetric scale-free graph. For graphs with a nonzero fraction of symmetric edges the equations can be solved for a finite number of time steps. Theoretical predictions are confirmed by simulations. Using a heuristic method the cavity equations are extended to a set of equations that determine the marginals of the stationary distribution of Ising models on graphs with a nonzero fraction of symmetric edges. The results from this method are discussed and compared with simulations

  19. Prediction of the vapor pressure and vaporization enthalpy of 1-n-alkyl-3-methylimidazolium-bis-(trifluoromethanesulfonyl) amide ionic liquids.

    Science.gov (United States)

    Diedenhofen, Michael; Klamt, Andreas; Marsh, Kenneth; Schäfer, Ansgar

    2007-09-07

    The vapor pressures and vaporization enthalpies of a series of 1-n-alkyl-3-methylimidazolium-bis-(trifluoromethanesulfonyl) amide ionic liquids have been predicted with two different approaches using the COSMO-RS method and quantum chemical gas phase calculations. While the calculated enthalpies are in good agreement with the experimental data, COSMO-RS seems to underestimate the vapor pressures by roughly 0.5-4 log units dependent on the IL and approach used.

  20. PRIVATE GRAPHS – ACCESS RIGHTS ON GRAPHS FOR SEAMLESS NAVIGATION

    Directory of Open Access Journals (Sweden)

    W. Dorner

    2016-06-01

    Full Text Available After the success of GNSS (Global Navigational Satellite Systems and navigation services for public streets, indoor seems to be the next big development in navigational services, relying on RTLS – Real Time Locating Services (e.g. WIFI and allowing seamless navigation. In contrast to navigation and routing services on public streets, seamless navigation will cause an additional challenge: how to make routing data accessible to defined users or restrict access rights for defined areas or only to parts of the graph to a defined user group? The paper will present case studies and data from literature, where seamless and especially indoor navigation solutions are presented (hospitals, industrial complexes, building sites, but the problem of restricted access rights was only touched from a real world, but not a technical perspective. The analysis of case studies will show, that the objective of navigation and the different target groups for navigation solutions will demand well defined access rights and require solutions, how to make only parts of a graph to a user or application available to solve a navigational task. The paper will therefore introduce the concept of private graphs, which is defined as a graph for navigational purposes covering the street, road or floor network of an area behind a public street and suggest different approaches how to make graph data for navigational purposes available considering access rights and data protection, privacy and security issues as well.

  1. Prediction of Protein Configurational Entropy (Popcoen).

    Science.gov (United States)

    Goethe, Martin; Gleixner, Jan; Fita, Ignacio; Rubi, J Miguel

    2018-03-13

    A knowledge-based method for configurational entropy prediction of proteins is presented; this methodology is extremely fast, compared to previous approaches, because it does not involve any type of configurational sampling. Instead, the configurational entropy of a query fold is estimated by evaluating an artificial neural network, which was trained on molecular-dynamics simulations of ∼1000 proteins. The predicted entropy can be incorporated into a large class of protein software based on cost-function minimization/evaluation, in which configurational entropy is currently neglected for performance reasons. Software of this type is used for all major protein tasks such as structure predictions, proteins design, NMR and X-ray refinement, docking, and mutation effect predictions. Integrating the predicted entropy can yield a significant accuracy increase as we show exemplarily for native-state identification with the prominent protein software FoldX. The method has been termed Popcoen for Prediction of Protein Configurational Entropy. An implementation is freely available at http://fmc.ub.edu/popcoen/ .

  2. Distributed Cooperative Optimal Control for Multiagent Systems on Directed Graphs: An Inverse Optimal Approach.

    Science.gov (United States)

    Zhang, Huaguang; Feng, Tao; Yang, Guang-Hong; Liang, Hongjing

    2015-07-01

    In this paper, the inverse optimal approach is employed to design distributed consensus protocols that guarantee consensus and global optimality with respect to some quadratic performance indexes for identical linear systems on a directed graph. The inverse optimal theory is developed by introducing the notion of partial stability. As a result, the necessary and sufficient conditions for inverse optimality are proposed. By means of the developed inverse optimal theory, the necessary and sufficient conditions are established for globally optimal cooperative control problems on directed graphs. Basic optimal cooperative design procedures are given based on asymptotic properties of the resulting optimal distributed consensus protocols, and the multiagent systems can reach desired consensus performance (convergence rate and damping rate) asymptotically. Finally, two examples are given to illustrate the effectiveness of the proposed methods.

  3. Thermodynamic studies of different black holes with modifications of entropy

    Science.gov (United States)

    Haldar, Amritendu; Biswas, Ritabrata

    2018-02-01

    In recent years, the thermodynamic properties of black holes are topics of interests. We investigate the thermodynamic properties like surface gravity and Hawking temperature on event horizon of regular black holes viz. Hayward Class and asymptotically AdS (Anti-de Sitter) black holes. We also analyze the thermodynamic volume and naive geometric volume of asymptotically AdS black holes and show that the entropy of these black holes is simply the ratio of the naive geometric volume to thermodynamic volume. We plot the different graphs and interpret them physically. We derive the `cosmic-Censorship-Inequality' for both type of black holes. Moreover, we calculate the thermal heat capacity of aforesaid black holes and study their stabilities in different regimes. Finally, we compute the logarithmic correction to the entropy for both the black holes considering the quantum fluctuations around the thermal equilibrium and study the corresponding thermodynamics.

  4. Graph Theory Approach for Studying Food Webs

    Science.gov (United States)

    Longjas, A.; Tejedor, A.; Foufoula-Georgiou, E.

    2017-12-01

    Food webs are complex networks of feeding interactions among species in ecological communities. Metrics describing food web structure have been proposed to compare and classify food webs ranging from food chain length, connectance, degree distribution, centrality measures, to the presence of motifs (distinct compartments), among others. However, formal methodologies for studying both food web topology and the dynamic processes operating on them are still lacking. Here, we utilize a quantitative framework using graph theory within which a food web is represented by a directed graph, i.e., a collection of vertices (species or trophic species defined as sets of species sharing the same predators and prey) and directed edges (predation links). This framework allows us to identify apex (environmental "source" node) to outlet (top predators) subnetworks and compute the steady-state flux (e.g., carbon, nutrients, energy etc.) in the food web. We use this framework to (1) construct vulnerability maps that quantify the relative change of flux delivery to the top predators in response to perturbations in prey species (2) identify keystone species, whose loss would precipitate further species extinction, and (3) introduce a suite of graph-theoretic metrics to quantify the topologic (imposed by food web connectivity) and dynamic (dictated by the flux partitioning and distribution) components of a food web's complexity. By projecting food webs into a 2D Topodynamic Complexity Space whose coordinates are given by Number of alternative paths (topologic) and Leakage Index (dynamic), we show that this space provides a basis for food web comparison and provide physical insights into their dynamic behavior.

  5. Exploring the effects of climatic variables on monthly precipitation variation using a continuous wavelet-based multiscale entropy approach.

    Science.gov (United States)

    Roushangar, Kiyoumars; Alizadeh, Farhad; Adamowski, Jan

    2018-08-01

    Understanding precipitation on a regional basis is an important component of water resources planning and management. The present study outlines a methodology based on continuous wavelet transform (CWT) and multiscale entropy (CWME), combined with self-organizing map (SOM) and k-means clustering techniques, to measure and analyze the complexity of precipitation. Historical monthly precipitation data from 1960 to 2010 at 31 rain gauges across Iran were preprocessed by CWT. The multi-resolution CWT approach segregated the major features of the original precipitation series by unfolding the structure of the time series which was often ambiguous. The entropy concept was then applied to components obtained from CWT to measure dispersion, uncertainty, disorder, and diversification of subcomponents. Based on different validity indices, k-means clustering captured homogenous areas more accurately, and additional analysis was performed based on the outcome of this approach. The 31 rain gauges in this study were clustered into 6 groups, each one having a unique CWME pattern across different time scales. The results of clustering showed that hydrologic similarity (multiscale variation of precipitation) was not based on geographic contiguity. According to the pattern of entropy across the scales, each cluster was assigned an entropy signature that provided an estimation of the entropy pattern of precipitation data in each cluster. Based on the pattern of mean CWME for each cluster, a characteristic signature was assigned, which provided an estimation of the CWME of a cluster across scales of 1-2, 3-8, and 9-13 months relative to other stations. The validity of the homogeneous clusters demonstrated the usefulness of the proposed approach to regionalize precipitation. Further analysis based on wavelet coherence (WTC) was performed by selecting central rain gauges in each cluster and analyzing against temperature, wind, Multivariate ENSO index (MEI), and East Atlantic (EA) and

  6. Graph theory and its applications

    CERN Document Server

    Gross, Jonathan L

    2006-01-01

    Gross and Yellen take a comprehensive approach to graph theory that integrates careful exposition of classical developments with emerging methods, models, and practical needs. Their unparalleled treatment provides a text ideal for a two-semester course and a variety of one-semester classes, from an introductory one-semester course to courses slanted toward classical graph theory, operations research, data structures and algorithms, or algebra and topology.

  7. A graph rewriting programming language for graph drawing

    OpenAIRE

    Rodgers, Peter

    1998-01-01

    This paper describes Grrr, a prototype visual graph drawing tool. Previously there were no visual languages for programming graph drawing algorithms despite the inherently visual nature of the process. The languages which gave a diagrammatic view of graphs were not computationally complete and so could not be used to implement complex graph drawing algorithms. Hence current graph drawing tools are all text based. Recent developments in graph rewriting systems have produced computationally com...

  8. Entropy Generation in a Chemical Reaction

    Science.gov (United States)

    Miranda, E. N.

    2010-01-01

    Entropy generation in a chemical reaction is analysed without using the general formalism of non-equilibrium thermodynamics at a level adequate for advanced undergraduates. In a first approach to the problem, the phenomenological kinetic equation of an elementary first-order reaction is used to show that entropy production is always positive. A…

  9. A first course in graph theory

    CERN Document Server

    Chartrand, Gary

    2012-01-01

    This comprehensive text offers undergraduates a remarkably student-friendly introduction to graph theory. Written by two of the field's most prominent experts, it takes an engaging approach that emphasizes graph theory's history. Unique examples and lucid proofs provide a sound yet accessible treatment that stimulates interest in an evolving subject and its many applications.Optional sections designated as ""excursion"" and ""exploration"" present interesting sidelights of graph theory and touch upon topics that allow students the opportunity to experiment and use their imaginations. Three app

  10. Enthalpy of formation of anisole: implications for the controversy on the O-H bond dissociation enthalpy in phenol.

    Science.gov (United States)

    Simões, Ricardo G; Agapito, Filipe; Diogo, Hermínio P; da Piedade, Manuel E Minas

    2014-11-20

    Significant discrepancies in the literature data for the enthalpy of formation of gaseous anisole, ΔfHmo(PhOCH3, g), have fueled an ongoing controversy regarding the most reliable enthalpy of formation of the phenoxy radical and of the gas phase O-H bond dissociation enthalpy, DHo(PhO-H), in phenol. In the present work ΔfHmo(PhOCH3, g) was reassessed using a combination of calorimetric determinations and high-level (W2-F12) ab initio calculations. Static-bomb combustion calorimetry led to the standard molar enthalpy of formation of liquid anisole at 298.15 K, ΔfHmo(PhOCH3, l) = −(117.1 ± 1.4) kJ·mol(-1). The corresponding enthalpy of vaporization was obtained as, ΔvapHmo(PhOCH3) = 46.41 ± 0.26 kJ·mol(-1), by Calvet-drop microcalorimetry. These results give ΔfHmo(PhOCH3, g) = −(70.7 ± 1.4) kJ·mol(-1), in excellent agreement with ΔfHmo(PhOCH3, g) = −(70.8 ± 3.2) kJ·mol(-1), obtained from the W2-F12 calculations. The ΔfHmo(PhOCH3, g) here recommended leads to ΔfHmo(PhO•, g) = 55.5 ± 2.4 kJ·mol(-)1 and DH°(PhO-H) = 368.1 ± 2.6 kJ·mol(-1).

  11. On characterizing terrain visibility graphs

    Directory of Open Access Journals (Sweden)

    William Evans

    2015-06-01

    Full Text Available A terrain is an $x$-monotone polygonal line in the $xy$-plane. Two vertices of a terrain are mutually visible if and only if there is no terrain vertex on or above the open line segment connecting them. A graph whose vertices represent terrain vertices and whose edges represent mutually visible pairs of terrain vertices is called a terrain visibility graph. We would like to find properties that are both necessary and sufficient for a graph to be a terrain visibility graph; that is, we would like to characterize terrain visibility graphs.Abello et al. [Discrete and Computational Geometry, 14(3:331--358, 1995] showed that all terrain visibility graphs are “persistent”. They showed that the visibility information of a terrain point set implies some ordering requirements on the slopes of the lines connecting pairs of points in any realization, and as a step towards showing sufficiency, they proved that for any persistent graph $M$ there is a total order on the slopes of the (pseudo lines in a generalized configuration of points whose visibility graph is $M$.We give a much simpler proof of this result by establishing an orientation to every triple of vertices, reflecting some slope ordering requirements that are consistent with $M$ being the visibility graph, and prove that these requirements form a partial order. We give a faster algorithm to construct a total order on the slopes. Our approach attempts to clarify the implications of the graph theoretic properties on the ordering of the slopes, and may be interpreted as defining properties on an underlying oriented matroid that we show is a restricted type of $3$-signotope.

  12. Thermoeconomic diagnosis and entropy generation paradox

    DEFF Research Database (Denmark)

    Sigthorsson, Oskar; Ommen, Torben Schmidt; Elmegaard, Brian

    2017-01-01

    In the entropy generation paradox, the entropy generation number, as a function of heat exchanger effectiveness, counter-intuitively approaches zero in two limits symmetrically from a single maximum. In thermoeconomic diagnosis, namely in the characteristic curve method, the exergy destruction...... to the entropy generation paradox, as a decreased heat exchanger effectiveness (as in the case of an operation anomaly in the component) can counter-intuitively result in decreased exergy destruction rate of the component. Therefore, along with an improper selection of independent variables, the heat exchanger...... increases in case of an operation anomaly in a component. The normalised exergy destruction rate as the dependent variable therefore resolves the relation of the characteristic curve method with the entropy generation paradox....

  13. The thermochemistry of 2,4-pentanedione revisited: observance of a nonzero enthalpy of mixing between tautomers and its effects on enthalpies of formation.

    Science.gov (United States)

    Temprado, Manuel; Roux, Maria Victoria; Umnahanant, Patamaporn; Zhao, Hui; Chickos, James S

    2005-06-30

    The enthalpies of formation of pure liquid and gas-phase (Z)-4-hydroxy-3-penten-2-one and 2,4-pentanedione are examined in the light of some more recent NMR studies on the enthalpy differences between gas-phase enthalpies of the two tautomers. Correlation gas chromatography experiments are used to evaluate the vaporization enthalpies of the pure tautomers. Values of (51.2 +/- 2.2) and (50.8 +/- 0.6) kJ.mol(-1) are measured for pure 2,4-pentanedione and (Z)-4-hydroxy-3-penten-2-one, respectively. The value of (50.8 +/- 0.6) kJ.mol(-1) can be contrasted to a value of (43.2 +/- 0.2) kJ.mol(-1) calculated for pure (Z)-4-hydroxy-3-penten-2-one when the vaporization enthalpy is measured in a mixture of tautomers. The difference is attributed to an endothermic enthalpy of mixing that destabilizes the mixture relative to the pure components. Calculation of new enthalpies of formation for (Z)-4-hydroxy-3-penten-2-one and 2,4-pentanedione in both the gas, Delta(f)H degrees (m)(g) = (-378.2 +/- 1.2) and (-358.9 +/- 2.5) kJ.mol(-1), respectively, and liquid phases, Delta(f)H degrees (m)(l) = (-429.0 +/- 1.0) and (-410.1 +/- 1.2) kJ.mol(-1), respectively, results in enthalpy differences between the two tautomers both in the liquid and gas phases that are identical within experimental error, and in excellent agreement with recent gas-phase NMR studies.

  14. Fractional graph theory a rational approach to the theory of graphs

    CERN Document Server

    Scheinerman, Edward R

    2013-01-01

    A unified treatment of the most important results in the study of fractional graph concepts, this volume explores the various ways in which integer-valued concepts can be modified to derive nonintegral values. It begins with the general fractional theory of hypergraphs and presents in-depth coverage of fundamental and advanced topics. Subjects include fractional matching, fractional coloring, fractional edge coloring, fractional arboricity via matroid methods, and fractional isomorphism. The final chapter examines additional topics such as fractional domination, fractional intersection numbers

  15. Analysis of the Usage of Magnetic Force-directed Approach and Visual Techniques for Interactive Context-based Drawing of Multi-attributed Graphs

    Directory of Open Access Journals (Sweden)

    Zabiniako Vitaly

    2014-12-01

    Full Text Available In this article, the authors perform an analysis in order to assess adaptation of magnetic force-directed algorithms for context-based information extraction from multi-attributed graphs during visualization sessions. Theoretic standings behind magnetic force-directed approach are stated together with review on how particular features of respective algorithms in combination with appropriate visual techniques are especially suitable for improved processing and presenting of knowledge that is captured in form of graphs. The complexity of retrieving multi-attributed information within the proposed approach is handled with dedicated tools, such as selective attraction of nodes to MFE (Magnetic Force Emitter based on search criteria, localization of POI (Point of Interest regions, graph node anchoring, etc. Implicit compatibility of aforementioned tools with interactive nature of data exploration is distinguished. Description of case study, based on bibliometric network analysis is given, which is followed by the review of existing related works in this field. Conclusions are made and further studies in the field of visualization of multi-attributed graphs are defined.

  16. Diffusive and quantum effects of water properties in different states of matter

    International Nuclear Information System (INIS)

    Yeh, Kuan-Yu; Huang, Shao-Nung; Chen, Li-Jen; Lin, Shiang-Tai

    2014-01-01

    The enthalpy, entropy, and free energy of water are important physical quantities for understanding many interesting phenomena in biological systems. However, conventional approaches require different treatments to incorporate quantum and diffusive effects of water in different states of matter. In this work, we demonstrate the use of the two-phase thermodynamic (2PT) model as a unified approach to obtain the properties of water over the whole phase region of water from short (∼20 ps) classical molecular dynamics trajectories. The 2PT model provides an effective way to separate the diffusive modes (gas-like component) from the harmonic vibrational modes (solid-like component) in the vibrational density of states (DoS). Therefore, both diffusive and quantum effect can be properly accounted for water by applying suitable statistical mechanical weighting functions to the DoS components. We applied the 2PT model to systematically examine the enthalpy, entropy, and their temperature dependence of five commonly used rigid water models. The 2PT results are found to be consistent with those obtained from more sophisticated calculations. While the thermodynamic properties determined from different water models are largely similar, the phase boundary determined from the equality of free energy is very sensitive to the small inaccuracy in the values of enthalpy and absolute entropy. The enthalpy, entropy, and diffusivity of water are strongly interrelated, which challenge further improvement of rigid water model via parameter fitting. Our results show that the 2PT is an efficient method for studying the properties of water under various chemical and biological environments

  17. Skin-friction measurements in high-enthalpy hypersonic boundary layers

    Science.gov (United States)

    Goyne, C. P.; Stalker, R. J.; Paull, A.

    2003-06-01

    Skin-friction measurements are reported for high-enthalpy and high-Mach-number laminar, transitional and turbulent boundary layers. The measurements were performed in a free-piston shock tunnel with air-flow Mach number, stagnation enthalpy and Reynolds numbers in the ranges of 4.4 6.7, 3 13 MJ kg(-1) and 0.16× 10(6) 21× 10(6) , respectively. Wall temperatures were near 300 K and this resulted in ratios of wall enthalpy to flow-stagnation enthalpy in the range of 0.1 0.02. The experiments were performed using rectangular ducts. The measurements were accomplished using a new skin-friction gauge that was developed for impulse facility testing. The gauge was an acceleration compensated piezoelectric transducer and had a lowest natural frequency near 40 kHz. Turbulent skin-friction levels were measured to within a typical uncertainty of ± 7%. The systematic uncertainty in measured skin-friction coefficient was high for the tested laminar conditions; however, to within experimental uncertainty, the skin-friction and heat-transfer measurements were in agreement with the laminar theory of van Driest (1952). For predicting turbulent skin-friction coefficient, it was established that, for the range of Mach numbers and Reynolds numbers of the experiments, with cold walls and boundary layers approaching the turbulent equilibrium state, the Spalding & Chi (1964) method was the most suitable of the theories tested. It was also established that if the heat transfer rate to the wall is to be predicted, then the Spalding & Chi (1964) method should be used in conjunction with a Reynolds analogy factor near unity. If more accurate results are required, then an experimentally observed relationship between the Reynolds analogy factor and the skin-friction coefficient may be applied.

  18. Quantum information processing with graph states

    International Nuclear Information System (INIS)

    Schlingemann, Dirk-Michael

    2005-04-01

    Graph states are multiparticle states which are associated with graphs. Each vertex of the graph corresponds to a single system or particle. The links describe quantum correlations (entanglement) between pairs of connected particles. Graph states were initiated independently by two research groups: On the one hand, graph states were introduced by Briegel and Raussendorf as a resource for a new model of one-way quantum computing, where algorithms are implemented by a sequence of measurements at single particles. On the other hand, graph states were developed by the author of this thesis and ReinhardWerner in Braunschweig, as a tool to build quantum error correcting codes, called graph codes. The connection between the two approaches was fully realized in close cooperation of both research groups. This habilitation thesis provides a survey of the theory of graph codes, focussing mainly, but not exclusively on the author's own research work. We present the theoretical and mathematical background for the analysis of graph codes. The concept of one-way quantum computing for general graph states is discussed. We explicitly show how to realize the encoding and decoding device of a graph code on a one-way quantum computer. This kind of implementation is to be seen as a mathematical description of a quantum memory device. In addition to that, we investigate interaction processes, which enable the creation of graph states on very large systems. Particular graph states can be created, for instance, by an Ising type interaction between next neighbor particles which sits at the points of an infinitely extended cubic lattice. Based on the theory of quantum cellular automata, we give a constructive characterization of general interactions which create a translationally invariant graph state. (orig.)

  19. Left-right entanglement entropy of Dp-branes

    Energy Technology Data Exchange (ETDEWEB)

    Zayas, Leopoldo A. Pando [The Abdus Salam International Centre for Theoretical Physics,Strada Costiera 11, 34014 Trieste (Italy); Michigan Center for Theoretical Physics, Randall Laboratory of Physics,The University of Michigan,450 Church Street, Ann Arbor, MI 48109-1120 (United States); Quiroz, Norma [Departamento de Ciencias Exactas, Tecnología y Metodología,Centro Universitario del Sur, Universidad de Guadalajara,Enrique Arreola Silva 883, C.P. 49000, Cd. Guzmán, Jalisco (Mexico)

    2016-11-04

    We compute the left-right entanglement entropy for Dp-branes in string theory. We employ the CFT approach to string theory Dp-branes, in particular, its presentation as coherent states of the closed string sector. The entanglement entropy is computed as the von Neumann entropy for a density matrix resulting from integration over the left-moving degrees of freedom. We discuss various crucial ambiguities related to sums over spin structures and argue that different choices capture different physics; however, we advance a themodynamic argument that seems to favor a particular choice of replica. We also consider Dp branes on compact dimensions and verify that the effects of T-duality act covariantly on the Dp brane entanglement entropy. We find that generically the left-right entanglement entropy provides a suitable generalization of boundary entropy and of the D-brane tension.

  20. graphkernels: R and Python packages for graph comparison.

    Science.gov (United States)

    Sugiyama, Mahito; Ghisu, M Elisabetta; Llinares-López, Felipe; Borgwardt, Karsten

    2018-02-01

    Measuring the similarity of graphs is a fundamental step in the analysis of graph-structured data, which is omnipresent in computational biology. Graph kernels have been proposed as a powerful and efficient approach to this problem of graph comparison. Here we provide graphkernels, the first R and Python graph kernel libraries including baseline kernels such as label histogram based kernels, classic graph kernels such as random walk based kernels, and the state-of-the-art Weisfeiler-Lehman graph kernel. The core of all graph kernels is implemented in C ++ for efficiency. Using the kernel matrices computed by the package, we can easily perform tasks such as classification, regression and clustering on graph-structured samples. The R and Python packages including source code are available at https://CRAN.R-project.org/package=graphkernels and https://pypi.python.org/pypi/graphkernels. mahito@nii.ac.jp or elisabetta.ghisu@bsse.ethz.ch. Supplementary data are available online at Bioinformatics. © The Author(s) 2017. Published by Oxford University Press.

  1. Isothermogravimetric determination of the enthalpies of vaporization of 1-alkyl-3-methylimidazolium ionic liquids.

    Science.gov (United States)

    Luo, Huimin; Baker, Gary A; Dai, Sheng

    2008-08-21

    Vaporization enthalpies for two series of ionic liquids (ILs) composed of 1- n-alkyl-3-methylimidazolium cations, [Imm1+] (m=2, 3, 4, 6, 8, or 10), paired with either the bis(trifluoromethanesulfonyl)amide, [Tf2N-], or the bis(perfluoroethylsulfonyl)amide anion, [beti-], were determined using a simple, convenient, and highly reproducible thermogravimetric approach, and from these values, Hildebrand solubility parameters were estimated. Our results reveal two interesting and unanticipated outcomes: (i) methylation at the C2 position of [Imm1+] affords a significantly higher vaporization enthalpy; (ii) in all cases, the [beti-] anion served to lower the enthalpy of vaporization relative to [Tf2N-]. The widespread availability of the apparatus required for these measurements coupled with the ease of automation suggests the broad potential of this methodology for determining this critical parameter in a multitude of ILs.

  2. Volatility behavior of visibility graph EMD financial time series from Ising interacting system

    Science.gov (United States)

    Zhang, Bo; Wang, Jun; Fang, Wen

    2015-08-01

    A financial market dynamics model is developed and investigated by stochastic Ising system, where the Ising model is the most popular ferromagnetic model in statistical physics systems. Applying two graph based analysis and multiscale entropy method, we investigate and compare the statistical volatility behavior of return time series and the corresponding IMF series derived from the empirical mode decomposition (EMD) method. And the real stock market indices are considered to be comparatively studied with the simulation data of the proposed model. Further, we find that the degree distribution of visibility graph for the simulation series has the power law tails, and the assortative network exhibits the mixing pattern property. All these features are in agreement with the real market data, the research confirms that the financial model established by the Ising system is reasonable.

  3. Enthalpy of sublimation as measured using a silicon oscillator

    Science.gov (United States)

    Shakeel, Hamza; Pomeroy, J. M.

    In this study, we report the enthalpy of sublimation of common gases (nitrogen, oxygen, argon, carbon dioxide, neon, krypton, xenon, and water vapor) using a large area silicon oscillator with a sub-ng (~0.027 ng/cm2) mass sensitivity. The double paddle oscillator design enables high frequency stability (17 ppb) at cryogenic temperatures and provides a consistent technique for enthalpy measurements. The enthalpies of sublimation are derived from the rate of mass loss during programmed thermal desorption and are detected as a change in the resonance frequency of the self-tracking oscillator. These measured enthalpy values show excellent agreement with the accepted literature values.

  4. The Epstein-Glaser approach to perturbative quantum field theory: graphs and Hopf algebras

    International Nuclear Information System (INIS)

    Lange, Alexander

    2005-01-01

    The paper aims at investigating perturbative quantum field theory in the approach of Epstein and Glaser (EG) and, in particular, its formulation in the language of graphs and Hopf algebras (HAs). Various HAs are encountered, each one associated with a special combination of physical concepts such as normalization, localization, pseudounitarity, causal regularization, and renormalization. The algebraic structures, representing the perturbative expansion of the S-matrix, are imposed on operator-valued distributions equipped with appropriate graph indices. Translation invariance ensures the algebras to be analytically well defined and graded total symmetry allows to formulate bialgebras. The algebraic results are given embedded in the corresponding physical framework, covering the two EG versions by Fredenhagen and Scharf that differ with respect to the concrete recursive implementation of causality. Besides, the ultraviolet divergences occurring in Feynman's representation are mathematically reasoned. As a final result, the change of the renormalization scheme in the context of EG is modeled via a HA and interpreted as the EG analog of Kreimer's HA

  5. Entropy-limited hydrodynamics: a novel approach to relativistic hydrodynamics

    Science.gov (United States)

    Guercilena, Federico; Radice, David; Rezzolla, Luciano

    2017-07-01

    We present entropy-limited hydrodynamics (ELH): a new approach for the computation of numerical fluxes arising in the discretization of hyperbolic equations in conservation form. ELH is based on the hybridisation of an unfiltered high-order scheme with the first-order Lax-Friedrichs method. The activation of the low-order part of the scheme is driven by a measure of the locally generated entropy inspired by the artificial-viscosity method proposed by Guermond et al. (J. Comput. Phys. 230(11):4248-4267, 2011, doi: 10.1016/j.jcp.2010.11.043). Here, we present ELH in the context of high-order finite-differencing methods and of the equations of general-relativistic hydrodynamics. We study the performance of ELH in a series of classical astrophysical tests in general relativity involving isolated, rotating and nonrotating neutron stars, and including a case of gravitational collapse to black hole. We present a detailed comparison of ELH with the fifth-order monotonicity preserving method MP5 (Suresh and Huynh in J. Comput. Phys. 136(1):83-99, 1997, doi: 10.1006/jcph.1997.5745), one of the most common high-order schemes currently employed in numerical-relativity simulations. We find that ELH achieves comparable and, in many of the cases studied here, better accuracy than more traditional methods at a fraction of the computational cost (up to {˜}50% speedup). Given its accuracy and its simplicity of implementation, ELH is a promising framework for the development of new special- and general-relativistic hydrodynamics codes well adapted for massively parallel supercomputers.

  6. Determination of standard molar enthalpies of formation of SrMoO4 micro/nano structures

    International Nuclear Information System (INIS)

    Guo, Yunxiao; Fan, Gaochao; Huang, Zaiyin; Sun, Jilong; Wang, Lude; Wang, Tenghui; Chen, Jie

    2012-01-01

    Graphical abstract: Schematic illustration of thermochemical cycle between the nano and bulk reaction systems. Highlights: ► A thermochemical cycle was designed. ► Relationship of standard molar enthalpies of formation between micro/nano and bulk SrMoO 4 was gained. ► Microcalorimetry was used as a supplementary technology. ► Standard molar enthalpies of formation of the synthesized micro/nano SrMoO 4 were obtained. ► This novel approach can be used to other micro/nano materials. - Abstract: SrMoO 4 micro/nano structures were prepared by a simple reverse microemulsion method and were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM) and scanning electron microscope (SEM). In order to associate standard molar enthalpies of formation of nano SrMoO 4 with bulk SrMoO 4 , the relationship of them was obtained through designing a thermochemical cycle according to thermodynamic potential function method. Combined with microcalorimetry, the standard molar enthalpies of formation of the synthesized micro/nano SrMoO 4 at 298.15 K were gained in this paper. And the variation of standard molar enthalpies of formation of micro/nano SrMoO 4 with different morphologies and sizes was discussed.

  7. The Smallest Valid Extension-Based Efficient, Rare Graph Pattern Mining, Considering Length-Decreasing Support Constraints and Symmetry Characteristics of Graphs

    Directory of Open Access Journals (Sweden)

    Unil Yun

    2016-05-01

    Full Text Available Frequent graph mining has been proposed to find interesting patterns (i.e., frequent sub-graphs from databases composed of graph transaction data, which can effectively express complex and large data in the real world. In addition, various applications for graph mining have been suggested. Traditional graph pattern mining methods use a single minimum support threshold factor in order to check whether or not mined patterns are interesting. However, it is not a sufficient factor that can consider valuable characteristics of graphs such as graph sizes and features of graph elements. That is, previous methods cannot consider such important characteristics in their mining operations since they only use a fixed minimum support threshold in the mining process. For this reason, in this paper, we propose a novel graph mining algorithm that can consider various multiple, minimum support constraints according to the types of graph elements and changeable minimum support conditions, depending on lengths of graph patterns. In addition, the proposed algorithm performs in mining operations more efficiently because it can minimize duplicated operations and computational overheads by considering symmetry features of graphs. Experimental results provided in this paper demonstrate that the proposed algorithm outperforms previous mining approaches in terms of pattern generation, runtime and memory usage.

  8. Vapor pressures and enthalpies of vaporization of azides

    International Nuclear Information System (INIS)

    Verevkin, Sergey P.; Emel'yanenko, Vladimir N.; Algarra, Manuel; Manuel Lopez-Romero, J.; Aguiar, Fabio; Enrique Rodriguez-Borges, J.; Esteves da Silva, Joaquim C.G.

    2011-01-01

    Highlights: → We prepared and measured vapor pressures and vaporization enthalpies of 7 azides. → We examined consistency of new and available in the literature data. → Data for geminal azides and azido-alkanes selected for thermochemical calculations. - Abstract: Vapor pressures of some azides have been determined by the transpiration method. The molar enthalpies of vaporization Δ l g H m of these compounds were derived from the temperature dependencies of vapor pressures. The measured data sets were successfully checked for internal consistency by comparison with vaporization enthalpies of similarly structured compounds.

  9. Graph Aggregation

    NARCIS (Netherlands)

    Endriss, U.; Grandi, U.

    Graph aggregation is the process of computing a single output graph that constitutes a good compromise between several input graphs, each provided by a different source. One needs to perform graph aggregation in a wide variety of situations, e.g., when applying a voting rule (graphs as preference

  10. Standard partial molar heat capacities and enthalpies of formation of aqueous aluminate under hydrothermal conditions from integral heat of solution measurements

    International Nuclear Information System (INIS)

    Coulier, Yohann; Tremaine, Peter R.

    2014-01-01

    Highlights: • Heats of solution of NaAlO 2 (s) were measured at five temperatures up to 250 °C. • Standard molar enthalpies of solution were determined from the measured heats of solution. • Standard molar enthalpies of solution were correlated with the density model. • The density model allows us to determine the standard molar heat capacities of reaction. - Abstract: Heats of solution of sodium aluminum oxide, NaAlO 2 (s), were measured in aqueous sodium hydroxide solutions using a Tian–Calvet heat-flow calorimeter (Setaram, Model C80) with high pressure “batch cells” made of hastelloy C-276, at five temperatures from (373.15 to 523.15) K, steam saturation pressure, and concentrations from (0.02 to 0.09) mol · kg −1 . Standard molar enthalpies of solution, Δ soln H ∘ , and relative standard molar enthalpies, [H ∘ (T) − H ∘ (298.15 K)], of NaAl(OH) 4 (aq) were determined from the measured heats of solution. The results were fitted with the “density” model. The temperature dependence of Δ soln H ∘ from the model yielded the standard molar heat capacities of reaction, Δ soln C p ∘ , from which standard partial molar heat capacities for aqueous aluminate, C p ∘ [A1(OH) 4 − ,aq], were calculated. Standard partial molar enthalpies of formation, Δ f H ∘ , and entropies, S ∘ , of A1(OH) 4 − (aq) were also determined. The values for C p ∘ [A1(OH) 4 − ,aq] agree with literature data determined up to T = 413 K from enthalpy of solution and heat capacity measurements to within the combined experimental uncertainties. They are consistent with differential heat capacity measurements up to T = 573 K from Schrödle et al. (2010) [29] using the same calorimeter, but this method has the advantage that measurements could be made at much lower concentrations in the presence of an excess concentration of ligand. To our knowledge, these are the first standard partial molar heat capacities measured under hydrothermal conditions by the

  11. Scalable force directed graph layout algorithms using fast multipole methods

    KAUST Repository

    Yunis, Enas Abdulrahman; Yokota, Rio; Ahmadia, Aron

    2012-01-01

    We present an extension to ExaFMM, a Fast Multipole Method library, as a generalized approach for fast and scalable execution of the Force-Directed Graph Layout algorithm. The Force-Directed Graph Layout algorithm is a physics-based approach

  12. Thermodynamic approach of the poly-azine - f element ions interaction in aqueous conditions

    International Nuclear Information System (INIS)

    Miguirditchian, M.; Guillaumont, D.; Moisy, P.; Guillaneux, D.; Madic, C.

    2004-01-01

    2-Amino-4,6-di-(pyridine-2-yl)-1,3,5-triazine (Adptz) was considered as a model compound for selective aromatic nitrogen extractants (poly-azines) of minor actinides. Thermodynamic data ( ΔG 0 , ΔH 0 , ΔS 0 ) were systematically acquired for the complexation of lanthanide(III) ions as well as yttrium(III) and americium(III) in hydro-alcoholic medium. Two complementary experimental approaches were followed. Stability constants for the formation of the 1:1 complexes were evaluated from UV-visible spectrophotometry titration experiments, whereas enthalpies and entropies of reaction were obtained consistently from either temperature dependence experiments or micro-calorimetry. The interaction of Adptz with lanthanide(III) and yttrium(III) ions was found to be essentially ionic and dependent upon the hydration and size of the ion. As for americium(III) ion, stability constant and enthalpy of complexation was significantly larger. This was attributed to a partial electronic transfer from the ligand to empty orbitals of the cation. DFT calculations support this interpretation. (authors)

  13. Entropy Coherent and Entropy Convex Measures of Risk

    NARCIS (Netherlands)

    Laeven, R.J.A.; Stadje, M.A.

    2011-01-01

    We introduce two subclasses of convex measures of risk, referred to as entropy coherent and entropy convex measures of risk. We prove that convex, entropy convex and entropy coherent measures of risk emerge as certainty equivalents under variational, homothetic and multiple priors preferences,

  14. A Variational Level Set Approach Based on Local Entropy for Image Segmentation and Bias Field Correction.

    Science.gov (United States)

    Tang, Jian; Jiang, Xiaoliang

    2017-01-01

    Image segmentation has always been a considerable challenge in image analysis and understanding due to the intensity inhomogeneity, which is also commonly known as bias field. In this paper, we present a novel region-based approach based on local entropy for segmenting images and estimating the bias field simultaneously. Firstly, a local Gaussian distribution fitting (LGDF) energy function is defined as a weighted energy integral, where the weight is local entropy derived from a grey level distribution of local image. The means of this objective function have a multiplicative factor that estimates the bias field in the transformed domain. Then, the bias field prior is fully used. Therefore, our model can estimate the bias field more accurately. Finally, minimization of this energy function with a level set regularization term, image segmentation, and bias field estimation can be achieved. Experiments on images of various modalities demonstrated the superior performance of the proposed method when compared with other state-of-the-art approaches.

  15. Entropy of network ensembles

    Science.gov (United States)

    Bianconi, Ginestra

    2009-03-01

    In this paper we generalize the concept of random networks to describe network ensembles with nontrivial features by a statistical mechanics approach. This framework is able to describe undirected and directed network ensembles as well as weighted network ensembles. These networks might have nontrivial community structure or, in the case of networks embedded in a given space, they might have a link probability with a nontrivial dependence on the distance between the nodes. These ensembles are characterized by their entropy, which evaluates the cardinality of networks in the ensemble. In particular, in this paper we define and evaluate the structural entropy, i.e., the entropy of the ensembles of undirected uncorrelated simple networks with given degree sequence. We stress the apparent paradox that scale-free degree distributions are characterized by having small structural entropy while they are so widely encountered in natural, social, and technological complex systems. We propose a solution to the paradox by proving that scale-free degree distributions are the most likely degree distribution with the corresponding value of the structural entropy. Finally, the general framework we present in this paper is able to describe microcanonical ensembles of networks as well as canonical or hidden-variable network ensembles with significant implications for the formulation of network-constructing algorithms.

  16. Improved Conflict Detection for Graph Transformation with Attributes

    Directory of Open Access Journals (Sweden)

    Géza Kulcsár

    2015-04-01

    Full Text Available In graph transformation, a conflict describes a situation where two alternative transformations cannot be arbitrarily serialized. When enriching graphs with attributes, existing conflict detection techniques typically report a conflict whenever at least one of two transformations manipulates a shared attribute. In this paper, we propose an improved, less conservative condition for static conflict detection of graph transformation with attributes by explicitly taking the semantics of the attribute operations into account. The proposed technique is based on symbolic graphs, which extend the traditional notion of graphs by logic formulas used for attribute handling. The approach is proven complete, i.e., any potential conflict is guaranteed to be detected.

  17. The Calculation of Standard Enthalpies of Formation of Alkanes: Illustrating Molecular Mechanics and Spreadsheet Programs

    Science.gov (United States)

    Hawk, Eric Leigh

    1999-02-01

    How group increment methods may be used to predict standard enthalpies of formation of alkanes is outlined as an undergraduate computational chemistry experiment. The experiment requires input and output data sets. Although users may create their own data sets, both sets are provided. The input data set contains experimentally determined gas-phase standard enthalpies of formation and calculated steric energies for 10 alkanes. The steric energy for an alkane is calculated via a Molecular Mechanics approach employing Allinger's MM3 force field. Linear regression analysis on data contained in the input data set generates the coefficients that are used with the output data set to calculate standard enthalpies of formation for 15 alkanes. The average absolute error for the calculated standard enthalpies of formation is 1.22 kcal/mol. The experiment is highly suited to those interested in incorporating more computational chemistry in their curricula. In this regard, it is ideally suited for a physical chemistry laboratory, but it may be used in an organic chemistry course as well.

  18. Enthalpy/entropy contributions to conformational KIEs: theoretical predictions and comparison with experiment.

    Science.gov (United States)

    Fong, Aaron; Meyer, Matthew P; O'Leary, Daniel J

    2013-02-18

    Previous theoretical studies of Mislow's doubly-bridged biphenyl ketone 1 and dihydrodimethylphenanthrene 2 have determined significant entropic contributions to their normal (1) and inverse (2) conformational kinetic isotope effects (CKIEs). To broaden our investigation, we have used density functional methods to characterize the potential energy surfaces and vibrational frequencies for ground and transition structures of additional systems with measured CKIEs, including [2.2]-metaparacyclophane-d (3), 1,1'-binaphthyl (4), 2,2'-dibromo-[1,1'-biphenyl]-4,4'-dicarboxylic acid (5), and the 2-(N,N,N-trimethyl)-2'-(N,N-dimethyl)-diaminobiphenyl cation (6). We have also computed CKIEs in a number of systems whose experimental CKIEs are unknown. These include analogs of 1 in which the C=O groups have been replaced with CH₂ (7), O (8), and S (9) atoms and ring-expanded variants of 2 containing CH₂ (10), O (11), S (12), or C=O (13) groups. Vibrational entropy contributes to the CKIEs in all of these systems with the exception of cyclophane 3, whose isotope effect is predicted to be purely enthalpic in origin and whose Bigeleisen-Mayer ZPE term is equivalent to DDH‡. There is variable correspondence between these terms in the other molecules studied, thus identifying additional examples of systems in which the Bigeleisen-Mayer formalism does not correlate with DH/DS dissections.

  19. Enthalpy/Entropy Contributions to Conformational KIEs: Theoretical Predictions and Comparison with Experiment

    Directory of Open Access Journals (Sweden)

    Aaron Fong

    2013-02-01

    Full Text Available Previous theoretical studies of Mislow’s doubly-bridged biphenyl ketone 1 and dihydrodimethylphenanthrene 2 have determined significant entropic contributions to their normal (1 and inverse (2 conformational kinetic isotope effects (CKIEs. To broaden our investigation, we have used density functional methods to characterize the potential energy surfaces and vibrational frequencies for ground and transition structures of additional systems with measured CKIEs, including [2.2]-metaparacyclophane-d (3, 1,1'-binaphthyl (4, 2,2'-dibromo-[1,1'-biphenyl]-4,4'-dicarboxylic acid (5, and the 2-(N,N,N-trimethyl-2'-(N,N-dimethyl-diaminobiphenyl cation (6. We have also computed CKIEs in a number of systems whose experimental CKIEs are unknown. These include analogs of 1 in which the C=O groups have been replaced with CH2 (7, O (8, and S (9 atoms and ring-expanded variants of 2 containing CH2 (10, O (11, S (12, or C=O (13 groups. Vibrational entropy contributes to the CKIEs in all of these systems with the exception of cyclophane 3, whose isotope effect is predicted to be purely enthalpic in origin and whose Bigeleisen-Mayer ZPE term is equivalent to ΔΔ H‡. There is variable correspondence between these terms in the other molecules studied, thus identifying additional examples of systems in which the Bigeleisen-Mayer formalism does not correlate with ΔH/ΔS dissections.

  20. Entropy coherent and entropy convex measures of risk

    NARCIS (Netherlands)

    Laeven, Roger; Stadje, M.A.

    2010-01-01

    We introduce entropy coherent and entropy convex measures of risk and prove a collection of axiomatic characterization and duality results. We show in particular that entropy coherent and entropy convex measures of risk emerge as negative certainty equivalents in (the regular and a generalized

  1. On a conjecture concerning helly circle graphs

    Directory of Open Access Journals (Sweden)

    Durán Guillermo

    2003-01-01

    Full Text Available We say that G is an e-circle graph if there is a bijection between its vertices and straight lines on the cartesian plane such that two vertices are adjacent in G if and only if the corresponding lines intersect inside the circle of radius one. This definition suggests a method for deciding whether a given graph G is an e-circle graph, by constructing a convenient system S of equations and inequations which represents the structure of G, in such a way that G is an e-circle graph if and only if S has a solution. In fact, e-circle graphs are exactly the circle graphs (intersection graphs of chords in a circle, and thus this method provides an analytic way for recognizing circle graphs. A graph G is a Helly circle graph if G is a circle graph and there exists a model of G by chords such that every three pairwise intersecting chords intersect at the same point. A conjecture by Durán (2000 states that G is a Helly circle graph if and only if G is a circle graph and contains no induced diamonds (a diamond is a graph formed by four vertices and five edges. Many unsuccessful efforts - mainly based on combinatorial and geometrical approaches - have been done in order to validate this conjecture. In this work, we utilize the ideas behind the definition of e-circle graphs and restate this conjecture in terms of an equivalence between two systems of equations and inequations, providing a new, analytic tool to deal with it.

  2. A study of brain networks associated with swallowing using graph-theoretical approaches.

    Directory of Open Access Journals (Sweden)

    Bo Luan

    Full Text Available Functional connectivity between brain regions during swallowing tasks is still not well understood. Understanding these complex interactions is of great interest from both a scientific and a clinical perspective. In this study, functional magnetic resonance imaging (fMRI was utilized to study brain functional networks during voluntary saliva swallowing in twenty-two adult healthy subjects (all females, [Formula: see text] years of age. To construct these functional connections, we computed mean partial correlation matrices over ninety brain regions for each participant. Two regions were determined to be functionally connected if their correlation was above a certain threshold. These correlation matrices were then analyzed using graph-theoretical approaches. In particular, we considered several network measures for the whole brain and for swallowing-related brain regions. The results have shown that significant pairwise functional connections were, mostly, either local and intra-hemispheric or symmetrically inter-hemispheric. Furthermore, we showed that all human brain functional network, although varying in some degree, had typical small-world properties as compared to regular networks and random networks. These properties allow information transfer within the network at a relatively high efficiency. Swallowing-related brain regions also had higher values for some of the network measures in comparison to when these measures were calculated for the whole brain. The current results warrant further investigation of graph-theoretical approaches as a potential tool for understanding the neural basis of dysphagia.

  3. A cluster expansion approach to exponential random graph models

    International Nuclear Information System (INIS)

    Yin, Mei

    2012-01-01

    The exponential family of random graphs are among the most widely studied network models. We show that any exponential random graph model may alternatively be viewed as a lattice gas model with a finite Banach space norm. The system may then be treated using cluster expansion methods from statistical mechanics. In particular, we derive a convergent power series expansion for the limiting free energy in the case of small parameters. Since the free energy is the generating function for the expectations of other random variables, this characterizes the structure and behavior of the limiting network in this parameter region

  4. Generating random networks and graphs

    CERN Document Server

    Coolen, Ton; Roberts, Ekaterina

    2017-01-01

    This book supports researchers who need to generate random networks, or who are interested in the theoretical study of random graphs. The coverage includes exponential random graphs (where the targeted probability of each network appearing in the ensemble is specified), growth algorithms (i.e. preferential attachment and the stub-joining configuration model), special constructions (e.g. geometric graphs and Watts Strogatz models) and graphs on structured spaces (e.g. multiplex networks). The presentation aims to be a complete starting point, including details of both theory and implementation, as well as discussions of the main strengths and weaknesses of each approach. It includes extensive references for readers wishing to go further. The material is carefully structured to be accessible to researchers from all disciplines while also containing rigorous mathematical analysis (largely based on the techniques of statistical mechanics) to support those wishing to further develop or implement the theory of rand...

  5. A Selectivity based approach to Continuous Pattern Detection in Streaming Graphs

    Energy Technology Data Exchange (ETDEWEB)

    Choudhury, Sutanay; Holder, Larry; Chin, George; Agarwal, Khushbu; Feo, John T.

    2015-05-27

    Cyber security is one of the most significant technical challenges in current times. Detecting adversarial activities, prevention of theft of intellectual properties and customer data is a high priority for corporations and government agencies around the world. Cyber defenders need to analyze massive-scale, high-resolution network flows to identify, categorize, and mitigate attacks involving networks spanning institutional and national boundaries. Many of the cyber attacks can be described as subgraph patterns, with prominent examples being insider infiltrations (path queries), denial of service (parallel paths) and malicious spreads (tree queries). This motivates us to explore subgraph matching on streaming graphs in a continuous setting. The novelty of our work lies in using the subgraph distributional statistics collected from the streaming graph to determine the query processing strategy. We introduce a ``Lazy Search" algorithm where the search strategy is decided on a vertex-to-vertex basis depending on the likelihood of a match in the vertex neighborhood. We also propose a metric named ``Relative Selectivity" that is used to select between different query processing strategies. Our experiments performed on real online news, network traffic stream and a synthetic social network benchmark demonstrate 10-100x speedups over non-incremental, selectivity agnostic approaches.

  6. Maximum entropy approach to statistical inference for an ocean acoustic waveguide.

    Science.gov (United States)

    Knobles, D P; Sagers, J D; Koch, R A

    2012-02-01

    A conditional probability distribution suitable for estimating the statistical properties of ocean seabed parameter values inferred from acoustic measurements is derived from a maximum entropy principle. The specification of the expectation value for an error function constrains the maximization of an entropy functional. This constraint determines the sensitivity factor (β) to the error function of the resulting probability distribution, which is a canonical form that provides a conservative estimate of the uncertainty of the parameter values. From the conditional distribution, marginal distributions for individual parameters can be determined from integration over the other parameters. The approach is an alternative to obtaining the posterior probability distribution without an intermediary determination of the likelihood function followed by an application of Bayes' rule. In this paper the expectation value that specifies the constraint is determined from the values of the error function for the model solutions obtained from a sparse number of data samples. The method is applied to ocean acoustic measurements taken on the New Jersey continental shelf. The marginal probability distribution for the values of the sound speed ratio at the surface of the seabed and the source levels of a towed source are examined for different geoacoustic model representations. © 2012 Acoustical Society of America

  7. Maximum Entropy Fundamentals

    Directory of Open Access Journals (Sweden)

    F. Topsøe

    2001-09-01

    Full Text Available Abstract: In its modern formulation, the Maximum Entropy Principle was promoted by E.T. Jaynes, starting in the mid-fifties. The principle dictates that one should look for a distribution, consistent with available information, which maximizes the entropy. However, this principle focuses only on distributions and it appears advantageous to bring information theoretical thinking more prominently into play by also focusing on the "observer" and on coding. This view was brought forward by the second named author in the late seventies and is the view we will follow-up on here. It leads to the consideration of a certain game, the Code Length Game and, via standard game theoretical thinking, to a principle of Game Theoretical Equilibrium. This principle is more basic than the Maximum Entropy Principle in the sense that the search for one type of optimal strategies in the Code Length Game translates directly into the search for distributions with maximum entropy. In the present paper we offer a self-contained and comprehensive treatment of fundamentals of both principles mentioned, based on a study of the Code Length Game. Though new concepts and results are presented, the reading should be instructional and accessible to a rather wide audience, at least if certain mathematical details are left aside at a rst reading. The most frequently studied instance of entropy maximization pertains to the Mean Energy Model which involves a moment constraint related to a given function, here taken to represent "energy". This type of application is very well known from the literature with hundreds of applications pertaining to several different elds and will also here serve as important illustration of the theory. But our approach reaches further, especially regarding the study of continuity properties of the entropy function, and this leads to new results which allow a discussion of models with so-called entropy loss. These results have tempted us to speculate over

  8. Entropy Minimization Design Approach of Supersonic Internal Passages

    Directory of Open Access Journals (Sweden)

    Jorge Sousa

    2015-08-01

    Full Text Available Fluid machinery operating in the supersonic regime unveil avenues towards more compact technology. However, internal supersonic flows are associated with high aerodynamic and thermal penalties, which usually prevent their practical implementation. Indeed, both shock losses and the limited operational range represent particular challenges to aerodynamic designers that should be taken into account at the initial phase of the design process. This paper presents a design methodology for supersonic passages based on direct evaluations of the velocity field using the method of characteristics and computation of entropy generation across shock waves. This meshless function evaluation tool is then coupled to an optimization scheme, based on evolutionary algorithms that minimize the entropy generation across the supersonic passage. Finally, we assessed the results with 3D Reynolds Averaged Navier Stokes calculations.

  9. Enthalpies of formation of selected Co{sub 2}YZ Heusler compounds

    Energy Technology Data Exchange (ETDEWEB)

    Yin, Ming, E-mail: myin1@hawk.iit.edu; Chen, Song; Nash, Philip

    2013-11-15

    Highlights: •Enthalpies of formation of selected Co{sub 2}YZ were measured by drop calorimeters. •Enthalpy decreases as the Z element approaches the top right corner of the periodic table. •For the Y element, enthalpy increases on increasing the number of d electrons. •Result of L2{sub 1} structured compounds agrees with first principles data. •Lattice parameters and related phase relationships were consistent with literature data. -- Abstract: Standard enthalpies of formation at 298 K of selected ternary Co{sub 2}-based Heusler compounds Co{sub 2}YZ (Y = Fe, Hf, Mn, Ti, V, Zr; Z = Al, Ga, In, Si, Ge, Sn) were measured by high temperature direct synthesis calorimetry. The measured enthalpies of formation (in kJ/mole of atoms) of the L2{sub 1} compounds are: Co{sub 2}FeGa (−25.8 ± 2.6); Co{sub 2}FeSi (−38.4 ± 2.2); Co{sub 2}FeGe (−11.6 ± 2.1); Co{sub 2}MnGa (−30.1 ± 2.3); Co{sub 2}MnSi (−42.4 ± 1.2); Co{sub 2}MnGe (−31.6 ± 3.0); Co{sub 2}MnSn (−15.6 ± 2.8); Co{sub 2}TiAl (−55.0 ± 3.7); Co{sub 2}TiGa (−54.2 ± 2.6); Co{sub 2}TiSi (−61.4 ± 1.7); Co{sub 2}TiGe (−59.3 ± 3.8); Co{sub 2}TiSn (−38.4 ± 2.0); Co{sub 2}VGa (−28.4 ± 1.1) and for the B2 compounds: Co{sub 2}FeAl (−22.5 ± 2.5), Co{sub 2}MnAl (−27.6 ± 2.7). Values are compared with those from first principles calculation when available and the extended semi-empirical model of Miedema. Trends in enthalpy of formation with element atomic number are discussed. Lattice parameters of the compounds with L2{sub 1} structure are determined by X-ray diffraction analysis.

  10. Entropy coherent and entropy convex measures of risk

    NARCIS (Netherlands)

    Laeven, R.J.A.; Stadje, M.

    2013-01-01

    We introduce two subclasses of convex measures of risk, referred to as entropy coherent and entropy convex measures of risk. Entropy coherent and entropy convex measures of risk are special cases of φ-coherent and φ-convex measures of risk. Contrary to the classical use of coherent and convex

  11. Enabling Graph Appliance for Genome Assembly

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Rina [ORNL; Graves, Jeffrey A [ORNL; Lee, Sangkeun (Matt) [ORNL; Sukumar, Sreenivas R [ORNL; Shankar, Mallikarjun [ORNL

    2015-01-01

    In recent years, there has been a huge growth in the amount of genomic data available as reads generated from various genome sequencers. The number of reads generated can be huge, ranging from hundreds to billions of nucleotide, each varying in size. Assembling such large amounts of data is one of the challenging computational problems for both biomedical and data scientists. Most of the genome assemblers developed have used de Bruijn graph techniques. A de Bruijn graph represents a collection of read sequences by billions of vertices and edges, which require large amounts of memory and computational power to store and process. This is the major drawback to de Bruijn graph assembly. Massively parallel, multi-threaded, shared memory systems can be leveraged to overcome some of these issues. The objective of our research is to investigate the feasibility and scalability issues of de Bruijn graph assembly on Cray s Urika-GD system; Urika-GD is a high performance graph appliance with a large shared memory and massively multithreaded custom processor designed for executing SPARQL queries over large-scale RDF data sets. However, to the best of our knowledge, there is no research on representing a de Bruijn graph as an RDF graph or finding Eulerian paths in RDF graphs using SPARQL for potential genome discovery. In this paper, we address the issues involved in representing a de Bruin graphs as RDF graphs and propose an iterative querying approach for finding Eulerian paths in large RDF graphs. We evaluate the performance of our implementation on real world ebola genome datasets and illustrate how genome assembly can be accomplished with Urika-GD using iterative SPARQL queries.

  12. Entanglement entropy and duality

    Energy Technology Data Exchange (ETDEWEB)

    Radičević, Ðorđe [Stanford Institute for Theoretical Physics and Department of Physics, Stanford University, Stanford, CA 94305-4060 (United States)

    2016-11-22

    Using the algebraic approach to entanglement entropy, we study several dual pairs of lattice theories and show how the entropy is completely preserved across each duality. Our main result is that a maximal algebra of observables in a region typically dualizes to a non-maximal algebra in a dual region. In particular, we show how the usual notion of tracing out external degrees of freedom dualizes to a tracing out coupled to an additional summation over superselection sectors. We briefly comment on possible extensions of our results to more intricate dualities, including holographic ones.

  13. Enthalpy of solution of rubidium nitrate in water

    International Nuclear Information System (INIS)

    Weintraub, R.; Apelblat, A.; Tamir, A.

    1984-01-01

    Molar enthalpies of solution of RbNO 3 in water at 298.15 K were measured in an LKB calorimeter. The molar enthalpies of solution extrapolated to infinite solution are: (36788 +- 30)J. mol -1 (Alfa) and (36539 +- 52)J.mol -1 (Aldrich). (author)

  14. Incremental Frequent Subgraph Mining on Large Evolving Graphs

    KAUST Repository

    Abdelhamid, Ehab

    2017-08-22

    Frequent subgraph mining is a core graph operation used in many domains, such as graph data management and knowledge exploration, bioinformatics and security. Most existing techniques target static graphs. However, modern applications, such as social networks, utilize large evolving graphs. Mining these graphs using existing techniques is infeasible, due to the high computational cost. In this paper, we propose IncGM+, a fast incremental approach for continuous frequent subgraph mining problem on a single large evolving graph. We adapt the notion of “fringe” to the graph context, that is the set of subgraphs on the border between frequent and infrequent subgraphs. IncGM+ maintains fringe subgraphs and exploits them to prune the search space. To boost the efficiency, we propose an efficient index structure to maintain selected embeddings with minimal memory overhead. These embeddings are utilized to avoid redundant expensive subgraph isomorphism operations. Moreover, the proposed system supports batch updates. Using large real-world graphs, we experimentally verify that IncGM+ outperforms existing methods by up to three orders of magnitude, scales to much larger graphs and consumes less memory.

  15. Incremental Frequent Subgraph Mining on Large Evolving Graphs

    KAUST Repository

    Abdelhamid, Ehab; Canim, Mustafa; Sadoghi, Mohammad; Bhatta, Bishwaranjan; Chang, Yuan-Chi; Kalnis, Panos

    2017-01-01

    , such as social networks, utilize large evolving graphs. Mining these graphs using existing techniques is infeasible, due to the high computational cost. In this paper, we propose IncGM+, a fast incremental approach for continuous frequent subgraph mining problem

  16. Vapor pressure and enthalpy of vaporization of linear aliphatic alkanediamines

    International Nuclear Information System (INIS)

    Pozdeev, Vasiliy A.; Verevkin, Sergey P.

    2011-01-01

    Highlights: → We measured vapor pressure of diamines H 2 N-(CH 2 ) n -NH 2 with n = 3 to 12. → Vaporization enthalpies at 298 K were derived. → We examined consistency of new and available in the literature data. → Enthalpies of vaporization show linear dependence on numbers n. → Enthalpies of vaporization correlate linearly with Kovat's indices. - Abstract: Vapor pressures and the molar enthalpies of vaporization of the linear aliphatic alkanediamines H 2 N-(CH 2 ) n -NH 2 with n = (3 to 12) have been determined using the transpiration method. A linear correlation of enthalpies of vaporization (at T = 298.15 K) of the alkanediamines with the number n and with the Kovat's indices has been found, proving the internal consistency of the measured data.

  17. Predicting conversion from MCI to AD using resting-state fMRI, graph theoretical approach and SVM.

    Science.gov (United States)

    Hojjati, Seyed Hani; Ebrahimzadeh, Ata; Khazaee, Ali; Babajani-Feremi, Abbas

    2017-04-15

    We investigated identifying patients with mild cognitive impairment (MCI) who progress to Alzheimer's disease (AD), MCI converter (MCI-C), from those with MCI who do not progress to AD, MCI non-converter (MCI-NC), based on resting-state fMRI (rs-fMRI). Graph theory and machine learning approach were utilized to predict progress of patients with MCI to AD using rs-fMRI. Eighteen MCI converts (average age 73.6 years; 11 male) and 62 age-matched MCI non-converters (average age 73.0 years, 28 male) were included in this study. We trained and tested a support vector machine (SVM) to classify MCI-C from MCI-NC using features constructed based on the local and global graph measures. A novel feature selection algorithm was developed and utilized to select an optimal subset of features. Using subset of optimal features in SVM, we classified MCI-C from MCI-NC with an accuracy, sensitivity, specificity, and the area under the receiver operating characteristic (ROC) curve of 91.4%, 83.24%, 90.1%, and 0.95, respectively. Furthermore, results of our statistical analyses were used to identify the affected brain regions in AD. To the best of our knowledge, this is the first study that combines the graph measures (constructed based on rs-fMRI) with machine learning approach and accurately classify MCI-C from MCI-NC. Results of this study demonstrate potential of the proposed approach for early AD diagnosis and demonstrate capability of rs-fMRI to predict conversion from MCI to AD by identifying affected brain regions underlying this conversion. Copyright © 2017 Elsevier B.V. All rights reserved.

  18. A Graph Cut Approach to Artery/Vein Classification in Ultra-Widefield Scanning Laser Ophthalmoscopy.

    Science.gov (United States)

    Pellegrini, Enrico; Robertson, Gavin; MacGillivray, Tom; van Hemert, Jano; Houston, Graeme; Trucco, Emanuele

    2018-02-01

    The classification of blood vessels into arterioles and venules is a fundamental step in the automatic investigation of retinal biomarkers for systemic diseases. In this paper, we present a novel technique for vessel classification on ultra-wide-field-of-view images of the retinal fundus acquired with a scanning laser ophthalmoscope. To the best of our knowledge, this is the first time that a fully automated artery/vein classification technique for this type of retinal imaging with no manual intervention has been presented. The proposed method exploits hand-crafted features based on local vessel intensity and vascular morphology to formulate a graph representation from which a globally optimal separation between the arterial and venular networks is computed by graph cut approach. The technique was tested on three different data sets (one publicly available and two local) and achieved an average classification accuracy of 0.883 in the largest data set.

  19. [Enthalpy stabilization of chicken egg lysozyme in aqueous dimethylsulfoxide solutions].

    Science.gov (United States)

    Kovrigin, E L; Kirkitadze, M D; Potekhin, S A

    1996-01-01

    Scanning microcalorimetry data have been used to plot the dependences of the denaturation enthalpy of hen egg lysozyme on dimethylsulfoxide concentration at fixed temperatures. It has been shown that at dimethylsulfoxide concentrations below 40% (v/v) the enthalpy does not depend on pH of the medium. An increase of dimethylsulfoxide concentrations in this range leads to a linear growth of enthalpy. The rate of enthalpy growth decreases with the temperature increase. The denaturation enthalpy begins to considerably depend on pH at dimethylsulfoxide concentrations more than 40%. Spectroscopy data indicate that conformational changes occur in the protein in this range of concentrations already at room temperature, whereas according to scanning microcalorimetry, they take place at much higher temperatures. This difference is probably due to a decrease of the real temperature of protein melting below room temperature and a very inhibited character of the denaturational transition. This results in a decrease of calorimetric enthalpy at acidic pH owing to incomplete protein renaturation upon calorimeter cooling to the starting point.

  20. Experimental formation enthalpies for intermetallic phases and other inorganic compounds

    Science.gov (United States)

    Kim, George; Meschel, S. V.; Nash, Philip; Chen, Wei

    2017-01-01

    The standard enthalpy of formation of a compound is the energy associated with the reaction to form the compound from its component elements. The standard enthalpy of formation is a fundamental thermodynamic property that determines its phase stability, which can be coupled with other thermodynamic data to calculate phase diagrams. Calorimetry provides the only direct method by which the standard enthalpy of formation is experimentally measured. However, the measurement is often a time and energy intensive process. We present a dataset of enthalpies of formation measured by high-temperature calorimetry. The phases measured in this dataset include intermetallic compounds with transition metal and rare-earth elements, metal borides, metal carbides, and metallic silicides. These measurements were collected from over 50 years of calorimetric experiments. The dataset contains 1,276 entries on experimental enthalpy of formation values and structural information. Most of the entries are for binary compounds but ternary and quaternary compounds are being added as they become available. The dataset also contains predictions of enthalpy of formation from first-principles calculations for comparison. PMID:29064466

  1. Facing the challenge of predicting the standard formation enthalpies of n-butyl-phosphate species with ab initio methods

    Science.gov (United States)

    Saab, Mohamad; Réal, Florent; Šulka, Martin; Cantrel, Laurent; Virot, François; Vallet, Valérie

    2017-06-01

    Tributyl-phosphate (TBP), a ligand used in the PUREX liquid-liquid separation process of spent nuclear fuel, can form an explosive mixture in contact with nitric acid that might lead to a violent explosive thermal runaway. In the context of safety of a nuclear reprocessing plant facility, it is crucial to predict the stability of TBP at elevated temperatures. So far, only the enthalpies of formation of TBP are available in the literature with rather large uncertainties, while those of its degradation products, di-(HDBP) and mono-(H2MBP), are unknown. In this goal, we have used state-of-the art quantum chemical methods to compute the formation enthalpies and entropies of TBP and its degradation products di-(HDBP) and mono-(H2MBP) in gas and liquid phases. Comparisons of levels of quantum chemical theory revealed that there are significant effects of correlation on their electronic structures, pushing for the need of not only high level of electronic correlation treatment, namely, local coupled cluster with single and double excitation operators and perturbative treatment of triple excitations, but also extrapolations to the complete basis to produce reliable and accurate thermodynamics data. Solvation enthalpies were computed with the conductor-like screening model for real solvents [COSMO-RS], for which we observe errors not exceeding 22 kJ mol-1. We thus propose with final uncertainty of about 20 kJ mol-1 standard enthalpies of formation of TBP, HDBP, and H2MBP which amounts to -1281.7 ± 24.4, -1229.4 ± 19.6, and -1176.7 ± 14.8 kJ mol-1, respectively, in the gas phase. In the liquid phase, the predicted values are -1367.3 ± 24.4, -1348.7 ± 19.6, and -1323.8± 14.8 kJ mol-1, to which we may add about -22 kJ mol-1 error from the COSMO-RS solvent model. From these data, the complete hydrolysis of TBP is predicted as an exothermic phenomena but showing a slightly endergonic process.

  2. Complexity Quantification for Overhead Transmission Line Emergency Repair Scheme via a Graph Entropy Method Improved with Petri Net and AHP Weighting Method

    Directory of Open Access Journals (Sweden)

    Jing Zhou

    2014-01-01

    Full Text Available According to the characteristics of emergency repair in overhead transmission line accidents, a complexity quantification method for emergency repair scheme is proposed based on the entropy method in software engineering, which is improved by using group AHP (analytical hierarchical process method and Petri net. Firstly, information structure chart model and process control flowchart model could be built by Petri net. Then impact factors on complexity of emergency repair scheme could be quantified into corresponding entropy values, respectively. Finally, by using group AHP method, weight coefficient of each entropy value would be given before calculating the overall entropy value for the whole emergency repair scheme. By comparing group AHP weighting method with average weighting method, experiment results for the former showed a stronger correlation between quantified entropy values of complexity and the actual consumed time in repair, which indicates that this new method is more valid.

  3. A graph signal filtering-based approach for detection of different edge types on airborne lidar data

    Science.gov (United States)

    Bayram, Eda; Vural, Elif; Alatan, Aydin

    2017-10-01

    Airborne Laser Scanning is a well-known remote sensing technology, which provides a dense and highly accurate, yet unorganized point cloud of earth surface. During the last decade, extracting information from the data generated by airborne LiDAR systems has been addressed by many studies in geo-spatial analysis and urban monitoring applications. However, the processing of LiDAR point clouds is challenging due to their irregular structure and 3D geometry. In this study, we propose a novel framework for the detection of the boundaries of an object or scene captured by LiDAR. Our approach is motivated by edge detection techniques in vision research and it is established on graph signal filtering which is an exciting and promising field of signal processing for irregular data types. Due to the convenient applicability of graph signal processing tools on unstructured point clouds, we achieve the detection of the edge points directly on 3D data by using a graph representation that is constructed exclusively to answer the requirements of the application. Moreover, considering the elevation data as the (graph) signal, we leverage aerial characteristic of the airborne LiDAR data. The proposed method can be employed both for discovering the jump edges on a segmentation problem and for exploring the crease edges on a LiDAR object on a reconstruction/modeling problem, by only adjusting the filter characteristics.

  4. Towards operational interpretations of generalized entropies

    Science.gov (United States)

    Topsøe, Flemming

    2010-12-01

    The driving force behind our study has been to overcome the difficulties you encounter when you try to extend the clear and convincing operational interpretations of classical Boltzmann-Gibbs-Shannon entropy to other notions, especially to generalized entropies as proposed by Tsallis. Our approach is philosophical, based on speculations regarding the interplay between truth, belief and knowledge. The main result demonstrates that, accepting philosophically motivated assumptions, the only possible measures of entropy are those suggested by Tsallis - which, as we know, include classical entropy. This result constitutes, so it seems, a more transparent interpretation of entropy than previously available. However, further research to clarify the assumptions is still needed. Our study points to the thesis that one should never consider the notion of entropy in isolation - in order to enable a rich and technically smooth study, further concepts, such as divergence, score functions and descriptors or controls should be included in the discussion. This will clarify the distinction between Nature and Observer and facilitate a game theoretical discussion. The usefulness of this distinction and the subsequent exploitation of game theoretical results - such as those connected with the notion of Nash equilibrium - is demonstrated by a discussion of the Maximum Entropy Principle.

  5. Towards operational interpretations of generalized entropies

    International Nuclear Information System (INIS)

    Topsoee, Flemming

    2010-01-01

    The driving force behind our study has been to overcome the difficulties you encounter when you try to extend the clear and convincing operational interpretations of classical Boltzmann-Gibbs-Shannon entropy to other notions, especially to generalized entropies as proposed by Tsallis. Our approach is philosophical, based on speculations regarding the interplay between truth, belief and knowledge. The main result demonstrates that, accepting philosophically motivated assumptions, the only possible measures of entropy are those suggested by Tsallis - which, as we know, include classical entropy. This result constitutes, so it seems, a more transparent interpretation of entropy than previously available. However, further research to clarify the assumptions is still needed. Our study points to the thesis that one should never consider the notion of entropy in isolation - in order to enable a rich and technically smooth study, further concepts, such as divergence, score functions and descriptors or controls should be included in the discussion. This will clarify the distinction between Nature and Observer and facilitate a game theoretical discussion. The usefulness of this distinction and the subsequent exploitation of game theoretical results - such as those connected with the notion of Nash equilibrium - is demonstrated by a discussion of the Maximum Entropy Principle.

  6. Accounting for apparent deviations between calorimetric and van't Hoff enthalpies.

    Science.gov (United States)

    Kantonen, Samuel A; Henriksen, Niel M; Gilson, Michael K

    2018-03-01

    In theory, binding enthalpies directly obtained from calorimetry (such as ITC) and the temperature dependence of the binding free energy (van't Hoff method) should agree. However, previous studies have often found them to be discrepant. Experimental binding enthalpies (both calorimetric and van't Hoff) are obtained for two host-guest pairs using ITC, and the discrepancy between the two enthalpies is examined. Modeling of artificial ITC data is also used to examine how different sources of error propagate to both types of binding enthalpies. For the host-guest pairs examined here, good agreement, to within about 0.4kcal/mol, is obtained between the two enthalpies. Additionally, using artificial data, we find that different sources of error propagate to either enthalpy uniquely, with concentration error and heat error propagating primarily to calorimetric and van't Hoff enthalpies, respectively. With modern calorimeters, good agreement between van't Hoff and calorimetric enthalpies should be achievable, barring issues due to non-ideality or unanticipated measurement pathologies. Indeed, disagreement between the two can serve as a flag for error-prone datasets. A review of the underlying theory supports the expectation that these two quantities should be in agreement. We address and arguably resolve long-standing questions regarding the relationship between calorimetric and van't Hoff enthalpies. In addition, we show that comparison of these two quantities can be used as an internal consistency check of a calorimetry study. Copyright © 2017 Elsevier B.V. All rights reserved.

  7. Logarithmic black hole entropy corrections and holographic Renyi entropy

    Energy Technology Data Exchange (ETDEWEB)

    Mahapatra, Subhash [The Institute of Mathematical Sciences, Chennai (India); KU Leuven - KULAK, Department of Physics, Kortrijk (Belgium)

    2018-01-15

    The entanglement and Renyi entropies for spherical entangling surfaces in CFTs with gravity duals can be explicitly calculated by mapping these entropies first to the thermal entropy on hyperbolic space and then, using the AdS/CFT correspondence, to the Wald entropy of topological black holes. Here we extend this idea by taking into account corrections to the Wald entropy. Using the method based on horizon symmetries and the asymptotic Cardy formula, we calculate corrections to the Wald entropy and find that these corrections are proportional to the logarithm of the area of the horizon. With the corrected expression for the entropy of the black hole, we then find corrections to the Renyi entropies. We calculate these corrections for both Einstein and Gauss-Bonnet gravity duals. Corrections with logarithmic dependence on the area of the entangling surface naturally occur at the order G{sub D}{sup 0}. The entropic c-function and the inequalities of the Renyi entropy are also satisfied even with the correction terms. (orig.)

  8. Logarithmic black hole entropy corrections and holographic Renyi entropy

    International Nuclear Information System (INIS)

    Mahapatra, Subhash

    2018-01-01

    The entanglement and Renyi entropies for spherical entangling surfaces in CFTs with gravity duals can be explicitly calculated by mapping these entropies first to the thermal entropy on hyperbolic space and then, using the AdS/CFT correspondence, to the Wald entropy of topological black holes. Here we extend this idea by taking into account corrections to the Wald entropy. Using the method based on horizon symmetries and the asymptotic Cardy formula, we calculate corrections to the Wald entropy and find that these corrections are proportional to the logarithm of the area of the horizon. With the corrected expression for the entropy of the black hole, we then find corrections to the Renyi entropies. We calculate these corrections for both Einstein and Gauss-Bonnet gravity duals. Corrections with logarithmic dependence on the area of the entangling surface naturally occur at the order G D 0 . The entropic c-function and the inequalities of the Renyi entropy are also satisfied even with the correction terms. (orig.)

  9. Visibility graphs for fMRI data: Multiplex temporal graphs and their modulations across resting-state networks

    Directory of Open Access Journals (Sweden)

    Speranza Sannino

    2017-10-01

    Full Text Available Visibility algorithms are a family of methods that map time series into graphs, such that the tools of graph theory and network science can be used for the characterization of time series. This approach has proved a convenient tool, and visibility graphs have found applications across several disciplines. Recently, an approach has been proposed to extend this framework to multivariate time series, allowing a novel way to describe collective dynamics. Here we test their application to fMRI time series, following two main motivations, namely that (a this approach allows vs to simultaneously capture and process relevant aspects of both local and global dynamics in an easy and intuitive way, and (b this provides a suggestive bridge between time series and network theory that nicely fits the consolidating field of network neuroscience. Our application to a large open dataset reveals differences in the similarities of temporal networks (and thus in correlated dynamics across resting-state networks, and gives indications that some differences in brain activity connected to psychiatric disorders could be picked up by this approach. Here we present the first application of multivariate visibility graphs to fMRI data. Visibility graphs are a way to represent a time series as a temporal network, evidencing specific aspects of its dynamics, such as extreme events. Multivariate time series, as those encountered in neuroscience, and in fMRI in particular, can be seen as a multiplex network, in which each layer represents a time series (a region of interest in the brain in our case. Here we report the method, we describe some relevant aspects of its application to BOLD time series, and we discuss the analogies and differences with existing methods. Finally, we present an application to a high-quality, publicly available dataset, containing healthy subjects and psychotic patients, and we discuss our findings. All the code to reproduce the analyses and the

  10. Thermo-chemistry of nuclear waste glasses: a new approach

    International Nuclear Information System (INIS)

    Linard, Y.; Neuville, D.R.; Richet, P.

    1997-01-01

    Understanding of the stability and weathering of glasses used for storing fission products is hampered by a general lack of basic thermochemical information. Models have been setup to predict Gibbs free energies of dissolution of glasses, but ascertaining their accuracy is made difficult by the very lack of reliable experimental data with which model results should be compared. As enthalpies of formation can in principle be determined from usual solution calorimetry experiments, the lack of Gibbs-free energy data for glasses mainly stems from the fact that, as disordered substances, glasses do not obey the third principle and have indeed large configurational entropies. These entropies can be determined from thermochemical measurements only when there exist a congruently melting crystalline compound with the same composition. Using available data, we have calculated the Gibbs-free energies of formation of a series of silicate glasses for which such a calorimetric determination is possible. With these results, we assess the predictions of Paul's model (1977) for calculating Gibbs-free energies of dissolution. As the complex compositions of the borosilicate glasses used for nuclear waste storage prevent determining configurational entropies by calorimetric methods, we point out how these can be determined instead from viscosity measurements. We finally discuss the implications of this approach for modeling of water-glass interactions. (authors)

  11. Maximum Entropy Approach in Dynamic Contrast-Enhanced Magnetic Resonance Imaging.

    Science.gov (United States)

    Farsani, Zahra Amini; Schmid, Volker J

    2017-01-01

    In the estimation of physiological kinetic parameters from Dynamic Contrast-Enhanced Magnetic Resonance Imaging (DCE-MRI) data, the determination of the arterial input function (AIF) plays a key role. This paper proposes a Bayesian method to estimate the physiological parameters of DCE-MRI along with the AIF in situations, where no measurement of the AIF is available. In the proposed algorithm, the maximum entropy method (MEM) is combined with the maximum a posterior approach (MAP). To this end, MEM is used to specify a prior probability distribution of the unknown AIF. The ability of this method to estimate the AIF is validated using the Kullback-Leibler divergence. Subsequently, the kinetic parameters can be estimated with MAP. The proposed algorithm is evaluated with a data set from a breast cancer MRI study. The application shows that the AIF can reliably be determined from the DCE-MRI data using MEM. Kinetic parameters can be estimated subsequently. The maximum entropy method is a powerful tool to reconstructing images from many types of data. This method is useful for generating the probability distribution based on given information. The proposed method gives an alternative way to assess the input function from the existing data. The proposed method allows a good fit of the data and therefore a better estimation of the kinetic parameters. In the end, this allows for a more reliable use of DCE-MRI. Schattauer GmbH.

  12. Additivity of the entropies of black holes and matter

    International Nuclear Information System (INIS)

    Martinez, E.A.; York, J.W. Jr.

    1989-01-01

    The principal object of this work is to address two related questions about thermodynamic equilibrium between black holes and matter: is there gravitational entropy other than that for black holes? In particular, is there gravitational entropy associated with matter in addition to its usual thermodynamic entropy? The authors treat here the case when the black hole and matter are minimally coupled and in equilibrium; nonequilibrium creation of entropy will not be considered and if black holes and matter are in thermal equilibrium, in what sense are their entropies additive? In order to answer these questions, the authors present a model in which a black hole is surrounded by a thin shell of matter and construct the thermodynamics of the system based on the current approach to black hole thermodynamics. The authors review the essential aspects of this approach and then apply it to the present example. Finally, some further thermodynamical properties of the system are presented

  13. Standard enthalpies of formation of uranium compounds

    International Nuclear Information System (INIS)

    Cordfunke, E.H.P.; Ouweltjes, W.

    1977-01-01

    Enthalpies of solution of β-UO 2 SO 4 and α-UO 2 SeO 4 in H 2 SO 4 (aq) and of UO 2 SeO 3 in H 2 SO 4 (aq) + Ce(SO 4 ) 2 have been measured calorimetrically. Together with measurements of the enthalpy of solution of γ-UO 3 in these solvents, the standard enthalpies of formation of anhydrous β-UO 2 SO 4 , α-UO 2 SeO 4 , and UO 2 SeO 3 have been derived. The results obtained are: ΔHsub(f) 0 (s, 298.15 K)/ kcalsub(th) mol -1 : β-UO 2 SO 4 , -(440.9 +- 0.2); α-UO 2 SeO 4 , -(367.9 +- 0.8); UO 2 SeO 3 , -(363.8 +- 0.2). (author)

  14. Automatic maximum entropy spectral reconstruction in NMR

    International Nuclear Information System (INIS)

    Mobli, Mehdi; Maciejewski, Mark W.; Gryk, Michael R.; Hoch, Jeffrey C.

    2007-01-01

    Developments in superconducting magnets, cryogenic probes, isotope labeling strategies, and sophisticated pulse sequences together have enabled the application, in principle, of high-resolution NMR spectroscopy to biomolecular systems approaching 1 megadalton. In practice, however, conventional approaches to NMR that utilize the fast Fourier transform, which require data collected at uniform time intervals, result in prohibitively lengthy data collection times in order to achieve the full resolution afforded by high field magnets. A variety of approaches that involve nonuniform sampling have been proposed, each utilizing a non-Fourier method of spectrum analysis. A very general non-Fourier method that is capable of utilizing data collected using any of the proposed nonuniform sampling strategies is maximum entropy reconstruction. A limiting factor in the adoption of maximum entropy reconstruction in NMR has been the need to specify non-intuitive parameters. Here we describe a fully automated system for maximum entropy reconstruction that requires no user-specified parameters. A web-accessible script generator provides the user interface to the system

  15. Time-dependent entropy evolution in microscopic and macroscopic electromagnetic relaxation

    International Nuclear Information System (INIS)

    Baker-Jarvis, James

    2005-01-01

    This paper is a study of entropy and its evolution in the time and frequency domains upon application of electromagnetic fields to materials. An understanding of entropy and its evolution in electromagnetic interactions bridges the boundaries between electromagnetism and thermodynamics. The approach used here is a Liouville-based statistical-mechanical theory. I show that the microscopic entropy is reversible and the macroscopic entropy satisfies an H theorem. The spectral entropy development can be very useful for studying the frequency response of materials. Using a projection-operator based nonequilibrium entropy, different equations are derived for the entropy and entropy production and are applied to the polarization, magnetization, and macroscopic fields. I begin by proving an exact H theorem for the entropy, progress to application of time-dependent entropy in electromagnetics, and then apply the theory to relevant applications in electromagnetics. The paper concludes with a discussion of the relationship of the frequency-domain form of the entropy to the permittivity, permeability, and impedance

  16. Chromatic graph theory

    CERN Document Server

    Chartrand, Gary; Rosen, Kenneth H

    2008-01-01

    Beginning with the origin of the four color problem in 1852, the field of graph colorings has developed into one of the most popular areas of graph theory. Introducing graph theory with a coloring theme, Chromatic Graph Theory explores connections between major topics in graph theory and graph colorings as well as emerging topics. This self-contained book first presents various fundamentals of graph theory that lie outside of graph colorings, including basic terminology and results, trees and connectivity, Eulerian and Hamiltonian graphs, matchings and factorizations, and graph embeddings. The remainder of the text deals exclusively with graph colorings. It covers vertex colorings and bounds for the chromatic number, vertex colorings of graphs embedded on surfaces, and a variety of restricted vertex colorings. The authors also describe edge colorings, monochromatic and rainbow edge colorings, complete vertex colorings, several distinguishing vertex and edge colorings, and many distance-related vertex coloring...

  17. Moisture sorption isotherms and thermodynamic properties of bovine leather

    Science.gov (United States)

    Fakhfakh, Rihab; Mihoubi, Daoued; Kechaou, Nabil

    2018-04-01

    This study was aimed at the determination of bovine leather moisture sorption characteristics using a static gravimetric method at 30, 40, 50, 60 and 70 °C. The curves exhibit type II behaviour according to the BET classification. The sorption isotherms fitting by seven equations shows that GAB model is able to reproduce the equilibrium moisture content evolution with water activity for moisture range varying from 0.02 to 0.83 kg/kg d.b (0.9898 thermodynamic properties such as isosteric heat of sorption, sorption entropy, spreading pressure, net integral enthalpy and entropy. Net isosteric heat of sorption and differential entropy were evaluated through direct use of moisture isotherms by applying the Clausius-Clapeyron equation and used to investigate the enthalpy-entropy compensation theory. Both sorption enthalpy and entropy for desorption increase to a maximum with increasing moisture content, and then decrease sharply with rising moisture content. Adsorption enthalpy decreases with increasing moisture content. Whereas, adsorption entropy increases smoothly with increasing moisture content to a maximum of 6.29 J/K.mol. Spreading pressure increases with rising water activity. The net integral enthalpy seemed to decrease and then increase to become asymptotic. The net integral entropy decreased with moisture content increase.

  18. A student's guide to entropy

    CERN Document Server

    Lemons, Don S

    2013-01-01

    Striving to explore the subject in as simple a manner as possible, this book helps readers understand the elusive concept of entropy. Innovative aspects of the book include the construction of statistical entropy, the derivation of the entropy of classical systems from purely classical assumptions, and a statistical thermodynamics approach to the ideal Fermi and ideal Bose gases. Derivations are worked through step-by-step and important applications are highlighted in over 20 worked examples. Nearly 50 end-of-chapter exercises test readers' understanding. The book also features a glossary giving definitions for all essential terms, a time line showing important developments, and list of books for further study. It is an ideal supplement to undergraduate courses in physics, engineering, chemistry and mathematics.

  19. Investigating ultra high-enthalpy geothermal systems: a collaborative initiative to promote scientific opportunities

    Science.gov (United States)

    Elders, W. A.; Nielson, D.; Schiffman, P.; Schriener, A., Jr.

    2014-12-01

    Scientists, engineers, and policy makers gathered at a workshop in the San Bernardino Mountains of southern California in October 2013 to discuss the science and technology involved in developing high-enthalpy geothermal fields. A typical high-enthalpy geothermal well between 2000 and 3000 m deep produces a mixture of hot water and steam at 200-300 °C that can be used to generate about 5-10 MWe of electric power. The theme of the workshop was to explore the feasibility and economic potential of increasing the power output of geothermal wells by an order of magnitude by drilling deeper to reach much higher pressures and temperatures. Development of higher enthalpy geothermal systems for power production has obvious advantages; specifically higher temperatures yield higher power outputs per well so that fewer wells are needed, leading to smaller environmental footprints for a given size of power plant. Plans for resource assessment and drilling in such higher enthalpy areas are already underway in Iceland, New Zealand, and Japan. There is considerable potential for similar developments in other countries that already have a large production of electricity from geothermal steam, such as Mexico, the Philippines, Indonesia, Italy, and the USA. However drilling deeper involves technical and economic challenges. One approach to mitigating the cost issue is to form a consortium of industry, government and academia to share the costs and broaden the scope of investigation. An excellent example of such collaboration is the Iceland Deep Drilling Project (IDDP), which is investigating the economic feasibility of producing electricity from supercritical geothermal reservoirs, and this approach could serve as model for future developments elsewhere. A planning committee was formed to explore creating a similar initiative in the USA.

  20. A Cross-Layer Approach for Maximizing Visual Entropy Using Closed-Loop Downlink MIMO

    Directory of Open Access Journals (Sweden)

    Hyungkeuk Lee

    2008-07-01

    Full Text Available We propose an adaptive video transmission scheme to achieve unequal error protection in a closed loop multiple input multiple output (MIMO system for wavelet-based video coding. In this scheme, visual entropy is employed as a video quality metric in agreement with the human visual system (HVS, and the associated visual weight is used to obtain a set of optimal powers in the MIMO system for maximizing the visual quality of the reconstructed video. For ease of cross-layer optimization, the video sequence is divided into several streams, and the visual importance of each stream is quantified using the visual weight. Moreover, an adaptive load balance control, named equal termination scheduling (ETS, is proposed to improve the throughput of visually important data with higher priority. An optimal solution for power allocation is derived as a closed form using a Lagrangian relaxation method. In the simulation results, a highly improved visual quality is demonstrated in the reconstructed video via the cross-layer approach by means of visual entropy.

  1. A Practical Approach to Constructing a Knowledge Graph for Cybersecurity

    Directory of Open Access Journals (Sweden)

    Yan Jia

    2018-02-01

    Full Text Available Cyberattack forms are complex and varied, and the detection and prediction of dynamic types of attack are always challenging tasks. Research on knowledge graphs is becoming increasingly mature in many fields. At present, it is very significant that certain scholars have combined the concept of the knowledge graph with cybersecurity in order to construct a cybersecurity knowledge base. This paper presents a cybersecurity knowledge base and deduction rules based on a quintuple model. Using machine learning, we extract entities and build ontology to obtain a cybersecurity knowledge base. New rules are then deduced by calculating formulas and using the path-ranking algorithm. The Stanford named entity recognizer (NER is also used to train an extractor to extract useful information. Experimental results show that the Stanford NER provides many features and the useGazettes parameter may be used to train a recognizer in the cybersecurity domain in preparation for future work. Keywords: Cybersecurity, Knowledge graph, Knowledge deduction

  2. System dynamics and control with bond graph modeling

    CERN Document Server

    Kypuros, Javier

    2013-01-01

    Part I Dynamic System ModelingIntroduction to System DynamicsIntroductionSystem Decomposition and Model ComplexityMathematical Modeling of Dynamic SystemsAnalysis and Design of Dynamic SystemsControl of Dynamic SystemsDiagrams of Dynamic SystemsA Graph-Centered Approach to ModelingSummaryPracticeExercisesBasic Bond Graph ElementsIntroductionPower and Energy VariablesBasic 1-Port ElementsBasic 2-Ports ElementsJunction ElementsSimple Bond Graph ExamplesSummaryPracticeExercisesBond Graph Synthesis and Equation DerivationIntroductionGeneral GuidelinesMechanical TranslationMechanical RotationElectrical CircuitsHydraulic CircuitsMixed SystemsState Equation DerivationState-Space RepresentationsAlgebraic Loops and Derivative CausalitySummaryPracticeExercisesImpedance Bond GraphsIntroductionLaplace Transform of the State-Space EquationBasic 1-Port ImpedancesImpedance Bond Graph SynthesisJunctions, Transformers, and GyratorsEffort and Flow DividersSign ChangesTransfer Function DerivationAlternative Derivation of Transf...

  3. GRAMI: Frequent subgraph and pattern mining in a single large graph

    KAUST Repository

    Elseidy, M.

    2014-01-01

    Mining frequent subgraphs is an important operation on graphs; it is defined as finding all subgraphs that appear frequently in a database according to a given frequency threshold. Most existing work assumes a database of many small graphs, but modern applications, such as social networks, citation graphs, or proteinprotein interactions in bioinformatics, are modeled as a single large graph. In this paper we present GRAMI, a novel framework for frequent subgraph mining in a single large graph. GRAMI undertakes a novel approach that only finds the minimal set of instances to satisfy the frequency threshold and avoids the costly enumeration of all instances required by previous approaches. We accompany our approach with a heuristic and optimizations that significantly improve performance. Additionally, we present an extension of GRAMI that mines frequent patterns. Compared to subgraphs, patterns offer a more powerful version of matching that captures transitive interactions between graph nodes (like friend of a friend) which are very common in modern applications. Finally, we present CGRAMI, a version supporting structural and semantic constraints, and AGRAMI, an approximate version producing results with no false positives. Our experiments on real data demonstrate that our framework is up to 2 orders of magnitude faster and discovers more interesting patterns than existing approaches. 2014 VLDB Endowment.

  4. Excess molar enthalpies for binary mixtures of different amines with water

    International Nuclear Information System (INIS)

    Zhang, Ruilei; Chen, Jian; Mi, Jianguo

    2015-01-01

    Highlights: • Isothermal excess molar enthalpies for binary mixtures of different amines with water. • The Redlich–Kister equation and the NRTL model was used to fit the experimental data. • The excess molar enthalpies were discussed with different structures of amines. - Abstract: The isothermal excess molar enthalpies for binary mixtures of different amines with water were measured with a C-80 Setaram calorimeter. The experimental results indicate that the excess molar enthalpy is related to the molecular structure. The experimental excess molar enthalpies were satisfactorily fitted with the Redlich–Kister equation. They were also used to test the suitability of the NRTL model, and the deviations are a little larger than the R–K equation

  5. ENTROPY FUNCTIONAL FOR CONTINUOUS SYSTEMS OF FINITE ENTROPY

    Institute of Scientific and Technical Information of China (English)

    M. Rahimi A. Riazi

    2012-01-01

    In this article,we introduce the concept of entropy functional for continuous systems on compact metric spaces,and prove some of its properties.We also extract the Kolmogorov entropy from the entropy functional.

  6. Hyperbolicity in median graphs

    Indian Academy of Sciences (India)

    mic problems in hyperbolic spaces and hyperbolic graphs have been .... that in general the main obstacle is that we do not know the location of ...... [25] Jonckheere E and Lohsoonthorn P, A hyperbolic geometry approach to multipath routing,.

  7. Entropy of the Mixture of Sources and Entropy Dimension

    OpenAIRE

    Smieja, Marek; Tabor, Jacek

    2011-01-01

    We investigate the problem of the entropy of the mixture of sources. There is given an estimation of the entropy and entropy dimension of convex combination of measures. The proof is based on our alternative definition of the entropy based on measures instead of partitions.

  8. The Partial Mapping of the Web Graph

    Directory of Open Access Journals (Sweden)

    Kristina Machova

    2009-06-01

    Full Text Available The paper presents an approach to partial mapping of a web sub-graph. This sub-graph contains the nearest surroundings of an actual web page. Our work deals with acquiring relevant Hyperlinks of a base web site, generation of adjacency matrix, the nearest distance matrix and matrix of converted distances of Hyperlinks, detection of compactness of web representation, and visualization of its graphical representation. The paper introduces an LWP algorithm – a technique for Hyperlink filtration.  This work attempts to help users with the orientation within the web graph.

  9. Effect of the initial stage of annealing on modeling of enthalpy relaxation in a hyperquenched glass

    DEFF Research Database (Denmark)

    Zhang, Yanfei; Guo, Xiaoju; Yue, Yuanzheng

    2013-01-01

    One of the major challenges in glass relaxation study is to establish a universal model describing the enthalpy relaxation in both the hyperquenched glass (HQG) (i.e., far from equilibrium) and the partially annealed hyperquenched glass(AHQG). In particular, the detailed features of the enthalpy ...... proposed composite relaxation function [L. Hornboell, et al., Chem. Phys. Lett. 1-3 (2010) 37] is a reasonable approach for describing those features. In addition, our modeling results imply that the structural heterogeneity plays a crucial role in relaxation of HQG....

  10. Special Issue on Entropy-Based Applied Cryptography and Enhanced Security for Ubiquitous Computing

    Directory of Open Access Journals (Sweden)

    James (Jong Hyuk Park

    2016-09-01

    Full Text Available Entropy is a basic and important concept in information theory. It is also often used as a measure of the unpredictability of a cryptographic key in cryptography research areas. Ubiquitous computing (Ubi-comp has emerged rapidly as an exciting new paradigm. In this special issue, we mainly selected and discussed papers related with ore theories based on the graph theory to solve computational problems on cryptography and security, practical technologies; applications and services for Ubi-comp including secure encryption techniques, identity and authentication; credential cloning attacks and countermeasures; switching generator with resistance against the algebraic and side channel attacks; entropy-based network anomaly detection; applied cryptography using chaos function, information hiding and watermark, secret sharing, message authentication, detection and modeling of cyber attacks with Petri Nets, and quantum flows for secret key distribution, etc.

  11. An internet graph model based on trade-off optimization

    Science.gov (United States)

    Alvarez-Hamelin, J. I.; Schabanel, N.

    2004-03-01

    This paper presents a new model for the Internet graph (AS graph) based on the concept of heuristic trade-off optimization, introduced by Fabrikant, Koutsoupias and Papadimitriou in[CITE] to grow a random tree with a heavily tailed degree distribution. We propose here a generalization of this approach to generate a general graph, as a candidate for modeling the Internet. We present the results of our simulations and an analysis of the standard parameters measured in our model, compared with measurements from the physical Internet graph.

  12. Entropy generation minimization: A practical approach for performance evaluation of temperature cascaded co-generation plants

    KAUST Repository

    Myat, Aung; Thu, Kyaw; Kim, Youngdeuk; Saha, Bidyut Baran; Ng, K. C.

    2012-01-01

    We present a practical tool that employs entropy generation minimization (EGM) approach for an in-depth performance evaluation of a co-generation plant with a temperature-cascaded concept. Co-generation plant produces useful effect production sequentially, i.e., (i) electricity from the micro-turbines, (ii) low pressure steam at 250 °C or about 8-10 bars, (iii) cooling capacity of 4 refrigeration tones (Rtons) and (iv) dehumidification of outdoor air for air conditioned space. The main objective is to configure the most efficient configuration of producing power and heat. We employed entropy generation minimization (EGM) which reflects to minimize the dissipative losses and maximize the cycle efficiency of the individual thermally activated systems. The minimization of dissipative losses or EGM is performed in two steps namely, (i) adjusting heat source temperatures for the heat-fired cycles and (ii) the use of Genetic Algorithm (GA), to seek out the sensitivity of heat transfer areas, flow rates of working fluids, inlet temperatures of heat sources and coolant, etc., over the anticipated range of operation to achieve maximum efficiency. With EGM equipped with GA, we verified that the local minimization of entropy generation individually at each of the heat-activated processes would lead to the maximum efficiency of the system. © 2012.

  13. Entropy generation minimization: A practical approach for performance evaluation of temperature cascaded co-generation plants

    KAUST Repository

    Myat, Aung

    2012-10-01

    We present a practical tool that employs entropy generation minimization (EGM) approach for an in-depth performance evaluation of a co-generation plant with a temperature-cascaded concept. Co-generation plant produces useful effect production sequentially, i.e., (i) electricity from the micro-turbines, (ii) low pressure steam at 250 °C or about 8-10 bars, (iii) cooling capacity of 4 refrigeration tones (Rtons) and (iv) dehumidification of outdoor air for air conditioned space. The main objective is to configure the most efficient configuration of producing power and heat. We employed entropy generation minimization (EGM) which reflects to minimize the dissipative losses and maximize the cycle efficiency of the individual thermally activated systems. The minimization of dissipative losses or EGM is performed in two steps namely, (i) adjusting heat source temperatures for the heat-fired cycles and (ii) the use of Genetic Algorithm (GA), to seek out the sensitivity of heat transfer areas, flow rates of working fluids, inlet temperatures of heat sources and coolant, etc., over the anticipated range of operation to achieve maximum efficiency. With EGM equipped with GA, we verified that the local minimization of entropy generation individually at each of the heat-activated processes would lead to the maximum efficiency of the system. © 2012.

  14. Dynamic Cross-Entropy.

    Science.gov (United States)

    Aur, Dorian; Vila-Rodriguez, Fidel

    2017-01-01

    Complexity measures for time series have been used in many applications to quantify the regularity of one dimensional time series, however many dynamical systems are spatially distributed multidimensional systems. We introduced Dynamic Cross-Entropy (DCE) a novel multidimensional complexity measure that quantifies the degree of regularity of EEG signals in selected frequency bands. Time series generated by discrete logistic equations with varying control parameter r are used to test DCE measures. Sliding window DCE analyses are able to reveal specific period doubling bifurcations that lead to chaos. A similar behavior can be observed in seizures triggered by electroconvulsive therapy (ECT). Sample entropy data show the level of signal complexity in different phases of the ictal ECT. The transition to irregular activity is preceded by the occurrence of cyclic regular behavior. A significant increase of DCE values in successive order from high frequencies in gamma to low frequencies in delta band reveals several phase transitions into less ordered states, possible chaos in the human brain. To our knowledge there are no reliable techniques able to reveal the transition to chaos in case of multidimensional times series. In addition, DCE based on sample entropy appears to be robust to EEG artifacts compared to DCE based on Shannon entropy. The applied technique may offer new approaches to better understand nonlinear brain activity. Copyright © 2016 Elsevier B.V. All rights reserved.

  15. Immersion enthalpies of activated carbon cloths as physical chemistry characterization parameter

    International Nuclear Information System (INIS)

    Rodriguez, Giovanny; Giraldo, Liliana; Moreno Juan Carlos

    2009-01-01

    The immersion enthalpies of five activated carbon cloths in carbon, CCl 4 , H 2 O and NaOH and HCl 0.1 M solutions are determined. The surface area values of the cloths are between 243 and 848 m 2 g-1 and exhibit a linear relationship with the immersion enthalpies in CCl 4 . The immersion enthalpies of carbon cloths are between 5.49 and 42.3 Jg-1 for CCl 4 and 3.83 and 7.54 Jg-1 for H 2 O. The immersion enthalpies in the solutions are related to the contents of acidic and basic groups and find that in the first case to increase the immersion enthalpy in NaOH increases the total acidity. Hydrophobic factor is calculated from the immersion enthalpies in CCl 4 and H 2 O, that indicate the interaction with polar and a polar compounds, and also relates to pHPZC each sample.

  16. Hypoglycemia-Related Electroencephalogram Changes Assessed by Multiscale Entropy

    DEFF Research Database (Denmark)

    Fabris, C.; Sparacino, G.; Sejling, A. S.

    2014-01-01

    derivation in the two glycemic intervals was assessed using the multiscale entropy (MSE) approach, obtaining measures of sample entropy (SampEn) at various temporal scales. The comparison of how signal irregularity measured by SampEn varies as the temporal scale increases in the two glycemic states provides...

  17. Thermodynamics of the Sorption of Benzimidazoles on Octadecyl Silica Gel from Water-Methanol Eluents

    Science.gov (United States)

    Shafigulin, R. V.; Bulanova, A. V.

    2018-02-01

    The standard enthalpy and entropy component of transferring benzimidazoles from water-methanol solutions to surfaces of octadecyl silica gel are determined using reversed-phase high-performance liquid chromatography (RP HPLC). The dependences between the enthalpy and polarizability of the molecules of the studied benzimidazoles, the enthalpy and the entropy factor are studied, and the influence of the quantitative composition of the water-methanol solution on the enthalpy are studied.

  18. ENTHALPY EU PROJECT: ENABLING THE DRYING PROCESS TO SAVE ENERGY AND WATER, REALISING PROCESS EFFICIENCY IN THE DAIRY CHAIN

    OpenAIRE

    Berta ALVAREZ PENEDO; Sandra FORSTNER; Alexandru RUSU

    2016-01-01

    The EU funded ENTHALPY project aims to significantly reduce the consumption of water and energy in milk powder production to increase efficiency in the dairy production chain. Using a systematic approach, ENTHALPY project focusses on innovations within the post-harvest chain representing the highest energy and water consumption such as RF heating, solar thermal energy, mono-disperse atomising, dryer modelling, inline monitoring, enzymatic cleaning and membrane technology,

  19. The determination of the enthalpy of formation and the enthalpy increment of Cd0.5 Te0.5 by Calvet calorimetry

    International Nuclear Information System (INIS)

    Agarwal, R.; Venugopal, V.; Sood, D.D.

    1993-01-01

    In the present study the enthalpy of formation of Cd 0.5 Te 0.5 compound at 785 K were determined from the two elements by direct reaction calorimetry using two different types of set-ups. The enthalpy increment values were measured by drop technique in Calvet calorimetry. (author). 3 refs., 4 tabs

  20. Sample Entropy-Based Approach to Evaluate the Stability of Double-Wire Pulsed MIG Welding

    Directory of Open Access Journals (Sweden)

    Ping Yao

    2014-01-01

    Full Text Available According to the sample entropy, this paper deals with a quantitative method to evaluate the current stability in double-wire pulsed MIG welding. Firstly, the sample entropy of current signals with different stability but the same parameters is calculated. The results show that the more stable the current, the smaller the value and the standard deviation of sample entropy. Secondly, four parameters, which are pulse width, peak current, base current, and frequency, are selected for four-level three-factor orthogonal experiment. The calculation and analysis of desired signals indicate that sample entropy values are affected by welding current parameters. Then, a quantitative method based on sample entropy is proposed. The experiment results show that the method can preferably quantify the welding current stability.

  1. Entropy Measurement for Biometric Verification Systems.

    Science.gov (United States)

    Lim, Meng-Hui; Yuen, Pong C

    2016-05-01

    Biometric verification systems are designed to accept multiple similar biometric measurements per user due to inherent intrauser variations in the biometric data. This is important to preserve reasonable acceptance rate of genuine queries and the overall feasibility of the recognition system. However, such acceptance of multiple similar measurements decreases the imposter's difficulty of obtaining a system-acceptable measurement, thus resulting in a degraded security level. This deteriorated security needs to be measurable to provide truthful security assurance to the users. Entropy is a standard measure of security. However, the entropy formula is applicable only when there is a single acceptable possibility. In this paper, we develop an entropy-measuring model for biometric systems that accepts multiple similar measurements per user. Based on the idea of guessing entropy, the proposed model quantifies biometric system security in terms of adversarial guessing effort for two practical attacks. Excellent agreement between analytic and experimental simulation-based measurement results on a synthetic and a benchmark face dataset justify the correctness of our model and thus the feasibility of the proposed entropy-measuring approach.

  2. Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds. Sublimation, Vaporization and Fusion Enthalpies From 1880 to 2015. Part 1. C1 - C10

    Science.gov (United States)

    Acree, William; Chickos, James S.

    2016-09-01

    A compendium of phase change enthalpies published in 2010 is updated to include the period 1880-2015. Phase change enthalpies including fusion, vaporization, and sublimation enthalpies are included for organic, organometallic, and a few inorganic compounds. Part 1 of this compendium includes organic compounds from C1 to C10. Part 2 of this compendium, to be published separately, will include organic and organometallic compounds from C11 to C192. Sufficient data are presently available to permit thermodynamic cycles to be constructed as an independent means of evaluating the reliability of the data. Temperature adjustments of phase change enthalpies from the temperature of measurement to the standard reference temperature, T = 298.15 K, and a protocol for doing so are briefly discussed.

  3. Integer Flows and Circuit Covers of Graphs and Signed Graphs

    Science.gov (United States)

    Cheng, Jian

    The work in Chapter 2 is motivated by Tutte and Jaeger's pioneering work on converting modulo flows into integer-valued flows for ordinary graphs. For a signed graphs (G, sigma), we first prove that for each k ∈ {2, 3}, if (G, sigma) is (k - 1)-edge-connected and contains an even number of negative edges when k = 2, then every modulo k-flow of (G, sigma) can be converted into an integer-valued ( k + 1)-ow with a larger or the same support. We also prove that if (G, sigma) is odd-(2p+1)-edge-connected, then (G, sigma) admits a modulo circular (2 + 1/ p)-flows if and only if it admits an integer-valued circular (2 + 1/p)-flows, which improves all previous result by Xu and Zhang (DM2005), Schubert and Steffen (EJC2015), and Zhu (JCTB2015). Shortest circuit cover conjecture is one of the major open problems in graph theory. It states that every bridgeless graph G contains a set of circuits F such that each edge is contained in at least one member of F and the length of F is at most 7/5∥E(G)∥. This concept was recently generalized to signed graphs by Macajova et al. (JGT2015). In Chapter 3, we improve their upper bound from 11∥E( G)∥ to 14/3 ∥E(G)∥, and if G is 2-edgeconnected and has even negativeness, then it can be further reduced to 11/3 ∥E(G)∥. Tutte's 3-flow conjecture has been studied by many graph theorists in the last several decades. As a new approach to this conjecture, DeVos and Thomassen considered the vectors as ow values and found that there is a close relation between vector S1-flows and integer 3-NZFs. Motivated by their observation, in Chapter 4, we prove that if a graph G admits a vector S1-flow with rank at most two, then G admits an integer 3-NZF. The concept of even factors is highly related to the famous Four Color Theorem. We conclude this dissertation in Chapter 5 with an improvement of a recent result by Chen and Fan (JCTB2016) on the upperbound of even factors. We show that if a graph G contains an even factor, then it

  4. Entanglement entropy and differential entropy for massive flavors

    International Nuclear Information System (INIS)

    Jones, Peter A.R.; Taylor, Marika

    2015-01-01

    In this paper we compute the holographic entanglement entropy for massive flavors in the D3-D7 system, for arbitrary mass and various entangling region geometries. We show that the universal terms in the entanglement entropy exactly match those computed in the dual theory using conformal perturbation theory. We derive holographically the universal terms in the entanglement entropy for a CFT perturbed by a relevant operator, up to second order in the coupling; our results are valid for any entangling region geometry. We present a new method for computing the entanglement entropy of any top-down brane probe system using Kaluza-Klein holography and illustrate our results with massive flavors at finite density. Finally we discuss the differential entropy for brane probe systems, emphasising that the differential entropy captures only the effective lower-dimensional Einstein metric rather than the ten-dimensional geometry.

  5. Inquiries into the Nature of Free Energy and Entropy in Respect to Biochemical Thermodynamics

    Directory of Open Access Journals (Sweden)

    Clinton D. Stoner

    2000-08-01

    Full Text Available Free energy and entropy are examined in detail from the standpoint of classical thermodynamics. The approach is logically based on the fact that thermodynamic work is mediated by thermal energy through the tendency for nonthermal energy to convert spontaneously into thermal energy and for thermal energy to distribute spontaneously and uniformly within the accessible space. The fact that free energy is a Second-Law, expendable energy that makes it possible for thermodynamic work to be done at finite rates is emphasized. Entropy, as originally defined, is pointed out to be the capacity factor for thermal energy that is hidden with respect to temperature; it serves to evaluate the practical quality of thermal energy and to account for changes in the amounts of latent thermal energies in systems maintained at constant temperature. With entropy thus operationally defined, it is possible to see that TDS° of the Gibbs standard free energy relation DG°= DH°-TDS° serves to account for differences or changes in nonthermal energies that do not contribute to DG° and that, since DH° serves to account for differences or changes in total energy, complete enthalpy-entropy (DH° - TDS° compensation must invariably occur in isothermal processes for which TDS° is finite. A major objective was to clarify the means by which free energy is transferred and conserved in sequences of biological reactions coupled by freely diffusible intermediates. In achieving this objective it was found necessary to distinguish between a 'characteristic free energy' possessed by all First-Law energies in amounts equivalent to the amounts of the energies themselves and a 'free energy of concentration' that is intrinsically mechanical and relatively elusive in that it can appear to be free of First-Law energy. The findings in this regard serve to clarify the fact that the transfer of chemical potential energy from one

  6. Investigating the Configurations in Cross-Shareholding: A Joint Copula-Entropy Approach

    Directory of Open Access Journals (Sweden)

    Roy Cerqueti

    2018-02-01

    Full Text Available The complex nature of the interlacement of economic actors is quite evident at the level of the Stock market, where any company may actually interact with the other companies buying and selling their shares. In this respect, the companies populating a Stock market, along with their connections, can be effectively modeled through a directed network, where the nodes represent the companies, and the links indicate the ownership. This paper deals with this theme and discusses the concentration of a market. A cross-shareholding matrix is considered, along with two key factors: the node out-degree distribution which represents the diversification of investments in terms of the number of involved companies, and the node in-degree distribution which reports the integration of a company due to the sales of its own shares to other companies. While diversification is widely explored in the literature, integration is most present in literature on contagions. This paper captures such quantities of interest in the two frameworks and studies the stochastic dependence of diversification and integration through a copula approach. We adopt entropies as measures for assessing the concentration in the market. The main question is to assess the dependence structure leading to a better description of the data or to market polarization (minimal entropy or market fairness (maximal entropy. In so doing, we derive information on the way in which the in- and out-degrees should be connected in order to shape the market. The question is of interest to regulators bodies, as witnessed by specific alert threshold published on the US mergers guidelines for limiting the possibility of acquisitions and the prevalence of a single company on the market. Indeed, all countries and the EU have also rules or guidelines in order to limit concentrations, in a country or across borders, respectively. The calibration of copulas and model parameters on the basis of real data serves as an

  7. Product shipping information using graceful labeling on undirected tree graph approach

    Science.gov (United States)

    Kuan, Yoong Kooi; Ghani, Ahmad Termimi Ab

    2017-08-01

    Product shipping information is the related information of an ordered product that ready to be shipped to the foreign customer's company, where the information represents as an irrefutable proof in black and white to the local manufacturer by E-mails. This messy and unordered list of information is stored in E-mail folders by the people incharge, which do not function in collating the information properly. So, in this paper, an algorithm is proposed on how to rearrange the messy information from the sequence of a path graph structure into a concise version of a caterpillar graph with achieving the concept of graceful labeling. The final graceful caterpillar graph consists of the full listed information together with the numbering, which able to assist people get the information fleetly for shipping arrangement procedure.

  8. Unification of field theory and maximum entropy methods for learning probability densities

    Science.gov (United States)

    Kinney, Justin B.

    2015-09-01

    The need to estimate smooth probability distributions (a.k.a. probability densities) from finite sampled data is ubiquitous in science. Many approaches to this problem have been described, but none is yet regarded as providing a definitive solution. Maximum entropy estimation and Bayesian field theory are two such approaches. Both have origins in statistical physics, but the relationship between them has remained unclear. Here I unify these two methods by showing that every maximum entropy density estimate can be recovered in the infinite smoothness limit of an appropriate Bayesian field theory. I also show that Bayesian field theory estimation can be performed without imposing any boundary conditions on candidate densities, and that the infinite smoothness limit of these theories recovers the most common types of maximum entropy estimates. Bayesian field theory thus provides a natural test of the maximum entropy null hypothesis and, furthermore, returns an alternative (lower entropy) density estimate when the maximum entropy hypothesis is falsified. The computations necessary for this approach can be performed rapidly for one-dimensional data, and software for doing this is provided.

  9. Unification of field theory and maximum entropy methods for learning probability densities.

    Science.gov (United States)

    Kinney, Justin B

    2015-09-01

    The need to estimate smooth probability distributions (a.k.a. probability densities) from finite sampled data is ubiquitous in science. Many approaches to this problem have been described, but none is yet regarded as providing a definitive solution. Maximum entropy estimation and Bayesian field theory are two such approaches. Both have origins in statistical physics, but the relationship between them has remained unclear. Here I unify these two methods by showing that every maximum entropy density estimate can be recovered in the infinite smoothness limit of an appropriate Bayesian field theory. I also show that Bayesian field theory estimation can be performed without imposing any boundary conditions on candidate densities, and that the infinite smoothness limit of these theories recovers the most common types of maximum entropy estimates. Bayesian field theory thus provides a natural test of the maximum entropy null hypothesis and, furthermore, returns an alternative (lower entropy) density estimate when the maximum entropy hypothesis is falsified. The computations necessary for this approach can be performed rapidly for one-dimensional data, and software for doing this is provided.

  10. Scalable force directed graph layout algorithms using fast multipole methods

    KAUST Repository

    Yunis, Enas Abdulrahman

    2012-06-01

    We present an extension to ExaFMM, a Fast Multipole Method library, as a generalized approach for fast and scalable execution of the Force-Directed Graph Layout algorithm. The Force-Directed Graph Layout algorithm is a physics-based approach to graph layout that treats the vertices V as repelling charged particles with the edges E connecting them acting as springs. Traditionally, the amount of work required in applying the Force-Directed Graph Layout algorithm is O(|V|2 + |E|) using direct calculations and O(|V| log |V| + |E|) using truncation, filtering, and/or multi-level techniques. Correct application of the Fast Multipole Method allows us to maintain a lower complexity of O(|V| + |E|) while regaining most of the precision lost in other techniques. Solving layout problems for truly large graphs with millions of vertices still requires a scalable algorithm and implementation. We have been able to leverage the scalability and architectural adaptability of the ExaFMM library to create a Force-Directed Graph Layout implementation that runs efficiently on distributed multicore and multi-GPU architectures. © 2012 IEEE.

  11. Graphing and Percentage Applications Using the Personal Computer.

    Science.gov (United States)

    Innes, Jay

    1985-01-01

    The paper describes how "IBM Graphing Assistant" and "Apple Softgraph" can foster a multifaceted approach to application of mathematical concepts and how a survey can be undertaken using the computer as word processor, data bank, and source of visual displays. Mathematical skills reinforced include estimating, rounding, graphing, and solving…

  12. Using heteroclinic orbits to quantify topological entropy in fluid flows

    International Nuclear Information System (INIS)

    Sattari, Sulimon; Chen, Qianting; Mitchell, Kevin A.

    2016-01-01

    Topological approaches to mixing are important tools to understand chaotic fluid flows, ranging from oceanic transport to the design of micro-mixers. Typically, topological entropy, the exponential growth rate of material lines, is used to quantify topological mixing. Computing topological entropy from the direct stretching rate is computationally expensive and sheds little light on the source of the mixing. Earlier approaches emphasized that topological entropy could be viewed as generated by the braiding of virtual, or “ghost,” rods stirring the fluid in a periodic manner. Here, we demonstrate that topological entropy can also be viewed as generated by the braiding of ghost rods following heteroclinic orbits instead. We use the machinery of homotopic lobe dynamics, which extracts symbolic dynamics from finite-length pieces of stable and unstable manifolds attached to fixed points of the fluid flow. As an example, we focus on the topological entropy of a bounded, chaotic, two-dimensional, double-vortex cavity flow. Over a certain parameter range, the topological entropy is primarily due to the braiding of a period-three orbit. However, this orbit does not explain the topological entropy for parameter values where it does not exist, nor does it explain the excess of topological entropy for the entire range of its existence. We show that braiding by heteroclinic orbits provides an accurate computation of topological entropy when the period-three orbit does not exist, and that it provides an explanation for some of the excess topological entropy when the period-three orbit does exist. Furthermore, the computation of symbolic dynamics using heteroclinic orbits has been automated and can be used to compute topological entropy for a general 2D fluid flow.

  13. Bubble Entropy: An Entropy Almost Free of Parameters.

    Science.gov (United States)

    Manis, George; Aktaruzzaman, Md; Sassi, Roberto

    2017-11-01

    Objective : A critical point in any definition of entropy is the selection of the parameters employed to obtain an estimate in practice. We propose a new definition of entropy aiming to reduce the significance of this selection. Methods: We call the new definition Bubble Entropy . Bubble Entropy is based on permutation entropy, where the vectors in the embedding space are ranked. We use the bubble sort algorithm for the ordering procedure and count instead the number of swaps performed for each vector. Doing so, we create a more coarse-grained distribution and then compute the entropy of this distribution. Results: Experimental results with both real and synthetic HRV signals showed that bubble entropy presents remarkable stability and exhibits increased descriptive and discriminating power compared to all other definitions, including the most popular ones. Conclusion: The definition proposed is almost free of parameters. The most common ones are the scale factor r and the embedding dimension m . In our definition, the scale factor is totally eliminated and the importance of m is significantly reduced. The proposed method presents increased stability and discriminating power. Significance: After the extensive use of some entropy measures in physiological signals, typical values for their parameters have been suggested, or at least, widely used. However, the parameters are still there, application and dataset dependent, influencing the computed value and affecting the descriptive power. Reducing their significance or eliminating them alleviates the problem, decoupling the method from the data and the application, and eliminating subjective factors. Objective : A critical point in any definition of entropy is the selection of the parameters employed to obtain an estimate in practice. We propose a new definition of entropy aiming to reduce the significance of this selection. Methods: We call the new definition Bubble Entropy . Bubble Entropy is based on permutation

  14. Investigation of phase stability of novel equiatomic FeCoNiCuZn based-high entropy alloy prepared by mechanical alloying

    Science.gov (United States)

    Soni, Vinay Kumar; Sanyal, S.; Sinha, S. K.

    2018-05-01

    The present work reports the structural and phase stability analysis of equiatomic FeCoNiCuZn High entropy alloy (HEA) systems prepared by mechanical alloying (MA) method. In this research effort some 1287 alloy combinations were extensively studied to arrive at most favourable combination. FeCoNiCuZn based alloy system was selected on the basis of physiochemical parameters such as enthalpy of mixing (ΔHmix), entropy of mixing (ΔSmix), atomic size difference (ΔX) and valence electron concentration (VEC) such that it fulfils the formation criteria of stable multi component high entropy alloy system. In this context, we have investigated the effect of novel alloying addition in view of microstructure and phase formation aspect. XRD plots of the MA samples shows the formation of stable solid solution with FCC (Face Cantered Cubic) after 20 hr of milling time and no indication of any amorphous or intermetallic phase formation. Our results are in good agreement with calculation and analysis done on the basis of physiochemical parameters during selection of constituent elements of HEA.

  15. Logarithmic black hole entropy corrections and holographic Rényi entropy

    Science.gov (United States)

    Mahapatra, Subhash

    2018-01-01

    The entanglement and Rényi entropies for spherical entangling surfaces in CFTs with gravity duals can be explicitly calculated by mapping these entropies first to the thermal entropy on hyperbolic space and then, using the AdS/CFT correspondence, to the Wald entropy of topological black holes. Here we extend this idea by taking into account corrections to the Wald entropy. Using the method based on horizon symmetries and the asymptotic Cardy formula, we calculate corrections to the Wald entropy and find that these corrections are proportional to the logarithm of the area of the horizon. With the corrected expression for the entropy of the black hole, we then find corrections to the Rényi entropies. We calculate these corrections for both Einstein and Gauss-Bonnet gravity duals. Corrections with logarithmic dependence on the area of the entangling surface naturally occur at the order GD^0. The entropic c-function and the inequalities of the Rényi entropy are also satisfied even with the correction terms.

  16. Efficient approach to compute melting properties fully from ab initio with application to Cu

    Science.gov (United States)

    Zhu, Li-Fang; Grabowski, Blazej; Neugebauer, Jörg

    2017-12-01

    Applying thermodynamic integration within an ab initio-based free-energy approach is a state-of-the-art method to calculate melting points of materials. However, the high computational cost and the reliance on a good reference system for calculating the liquid free energy have so far hindered a general application. To overcome these challenges, we propose the two-optimized references thermodynamic integration using Langevin dynamics (TOR-TILD) method in this work by extending the two-stage upsampled thermodynamic integration using Langevin dynamics (TU-TILD) method, which has been originally developed to obtain anharmonic free energies of solids, to the calculation of liquid free energies. The core idea of TOR-TILD is to fit two empirical potentials to the energies from density functional theory based molecular dynamics runs for the solid and the liquid phase and to use these potentials as reference systems for thermodynamic integration. Because the empirical potentials closely reproduce the ab initio system in the relevant part of the phase space the convergence of the thermodynamic integration is very rapid. Therefore, the proposed approach improves significantly the computational efficiency while preserving the required accuracy. As a test case, we apply TOR-TILD to fcc Cu computing not only the melting point but various other melting properties, such as the entropy and enthalpy of fusion and the volume change upon melting. The generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional and the local-density approximation (LDA) are used. Using both functionals gives a reliable ab initio confidence interval for the melting point, the enthalpy of fusion, and entropy of fusion.

  17. Symplectic entropy

    International Nuclear Information System (INIS)

    De Nicola, Sergio; Fedele, Renato; Man'ko, Margarita A; Man'ko, Vladimir I

    2007-01-01

    The tomographic-probability description of quantum states is reviewed. The symplectic tomography of quantum states with continuous variables is studied. The symplectic entropy of the states with continuous variables is discussed and its relation to Shannon entropy and information is elucidated. The known entropic uncertainty relations of the probability distribution in position and momentum of a particle are extended and new uncertainty relations for symplectic entropy are obtained. The partial case of symplectic entropy, which is optical entropy of quantum states, is considered. The entropy associated to optical tomogram is shown to satisfy the new entropic uncertainty relation. The example of Gaussian states of harmonic oscillator is studied and the entropic uncertainty relations for optical tomograms of the Gaussian state are shown to minimize the uncertainty relation

  18. Linear entropy in quantum phase space

    International Nuclear Information System (INIS)

    Rosales-Zarate, Laura E. C.; Drummond, P. D.

    2011-01-01

    We calculate the quantum Renyi entropy in a phase-space representation for either fermions or bosons. This can also be used to calculate purity and fidelity, or the entanglement between two systems. We show that it is possible to calculate the entropy from sampled phase-space distributions in normally ordered representations, although this is not possible for all quantum states. We give an example of the use of this method in an exactly soluble thermal case. The quantum entropy cannot be calculated at all using sampling methods in classical symmetric (Wigner) or antinormally ordered (Husimi) phase spaces, due to inner-product divergences. The preferred method is to use generalized Gaussian phase-space methods, which utilize a distribution over stochastic Green's functions. We illustrate this approach by calculating the reduced entropy and entanglement of bosonic or fermionic modes coupled to a time-evolving, non-Markovian reservoir.

  19. Linear entropy in quantum phase space

    Energy Technology Data Exchange (ETDEWEB)

    Rosales-Zarate, Laura E. C.; Drummond, P. D. [Centre for Atom Optics and Ultrafast Spectroscopy, Swinburne University of Technology, Melbourne 3122 (Australia)

    2011-10-15

    We calculate the quantum Renyi entropy in a phase-space representation for either fermions or bosons. This can also be used to calculate purity and fidelity, or the entanglement between two systems. We show that it is possible to calculate the entropy from sampled phase-space distributions in normally ordered representations, although this is not possible for all quantum states. We give an example of the use of this method in an exactly soluble thermal case. The quantum entropy cannot be calculated at all using sampling methods in classical symmetric (Wigner) or antinormally ordered (Husimi) phase spaces, due to inner-product divergences. The preferred method is to use generalized Gaussian phase-space methods, which utilize a distribution over stochastic Green's functions. We illustrate this approach by calculating the reduced entropy and entanglement of bosonic or fermionic modes coupled to a time-evolving, non-Markovian reservoir.

  20. Distance-Based Configurational Entropy of Proteins from Molecular Dynamics Simulations.

    Science.gov (United States)

    Fogolari, Federico; Corazza, Alessandra; Fortuna, Sara; Soler, Miguel Angel; VanSchouwen, Bryan; Brancolini, Giorgia; Corni, Stefano; Melacini, Giuseppe; Esposito, Gennaro

    2015-01-01

    Estimation of configurational entropy from molecular dynamics trajectories is a difficult task which is often performed using quasi-harmonic or histogram analysis. An entirely different approach, proposed recently, estimates local density distribution around each conformational sample by measuring the distance from its nearest neighbors. In this work we show this theoretically well grounded the method can be easily applied to estimate the entropy from conformational sampling. We consider a set of systems that are representative of important biomolecular processes. In particular: reference entropies for amino acids in unfolded proteins are obtained from a database of residues not participating in secondary structure elements;the conformational entropy of folding of β2-microglobulin is computed from molecular dynamics simulations using reference entropies for the unfolded state;backbone conformational entropy is computed from molecular dynamics simulations of four different states of the EPAC protein and compared with order parameters (often used as a measure of entropy);the conformational and rototranslational entropy of binding is computed from simulations of 20 tripeptides bound to the peptide binding protein OppA and of β2-microglobulin bound to a citrate coated gold surface. This work shows the potential of the method in the most representative biological processes involving proteins, and provides a valuable alternative, principally in the shown cases, where other approaches are problematic.

  1. Algorithms for Planar Graphs and Graphs in Metric Spaces

    DEFF Research Database (Denmark)

    Wulff-Nilsen, Christian

    structural properties that can be exploited. For instance, a road network or a wire layout on a microchip is typically (near-)planar and distances in the network are often defined w.r.t. the Euclidean or the rectilinear metric. Specialized algorithms that take advantage of such properties are often orders...... of magnitude faster than the corresponding algorithms for general graphs. The first and main part of this thesis focuses on the development of efficient planar graph algorithms. The most important contributions include a faster single-source shortest path algorithm, a distance oracle with subquadratic...... for geometric graphs and graphs embedded in metric spaces. Roughly speaking, the stretch factor is a real value expressing how well a (geo-)metric graph approximates the underlying complete graph w.r.t. distances. We give improved algorithms for computing the stretch factor of a given graph and for augmenting...

  2. Polynomial-time computability of the edge-reliability of graphs using Gilbert's formula

    Directory of Open Access Journals (Sweden)

    Marlowe Thomas J.

    1998-01-01

    Full Text Available Reliability is an important consideration in analyzing computer and other communication networks, but current techniques are extremely limited in the classes of graphs which can be analyzed efficiently. While Gilbert's formula establishes a theoretically elegant recursive relationship between the edge reliability of a graph and the reliability of its subgraphs, naive evaluation requires consideration of all sequences of deletions of individual vertices, and for many graphs has time complexity essentially Θ (N!. We discuss a general approach which significantly reduces complexity, encoding subgraph isomorphism in a finer partition by invariants, and recursing through the set of invariants. We illustrate this approach using threshhold graphs, and show that any computation of reliability using Gilbert's formula will be polynomial-time if and only if the number of invariants considered is polynomial; we then show families of graphs with polynomial-time, and non-polynomial reliability computation, and show that these encompass most previously known results. We then codify our approach to indicate how it can be used for other classes of graphs, and suggest several classes to which the technique can be applied.

  3. Nonschematic drawing recognition: a new approach based on attributed graph grammar with flexible embedding

    Science.gov (United States)

    Lee, Kyu J.; Kunii, T. L.; Noma, T.

    1993-01-01

    In this paper, we propose a syntactic pattern recognition method for non-schematic drawings, based on a new attributed graph grammar with flexible embedding. In our graph grammar, the embedding rule permits the nodes of a guest graph to be arbitrarily connected with the nodes of a host graph. The ambiguity caused by this flexible embedding is controlled with the evaluation of synthesized attributes and the check of context sensitivity. To integrate parsing with the synthesized attribute evaluation and the context sensitivity check, we also develop a bottom up parsing algorithm.

  4. Entropy viscosity method for nonlinear conservation laws

    KAUST Repository

    Guermond, Jean-Luc

    2011-05-01

    A new class of high-order numerical methods for approximating nonlinear conservation laws is described (entropy viscosity method). The novelty is that a nonlinear viscosity based on the local size of an entropy production is added to the numerical discretization at hand. This new approach does not use any flux or slope limiters, applies to equations or systems supplemented with one or more entropy inequalities and does not depend on the mesh type and polynomial approximation. Various benchmark problems are solved with finite elements, spectral elements and Fourier series to illustrate the capability of the proposed method. © 2010 Elsevier Inc.

  5. Entropy viscosity method for nonlinear conservation laws

    KAUST Repository

    Guermond, Jean-Luc; Pasquetti, Richard; Popov, Bojan

    2011-01-01

    A new class of high-order numerical methods for approximating nonlinear conservation laws is described (entropy viscosity method). The novelty is that a nonlinear viscosity based on the local size of an entropy production is added to the numerical discretization at hand. This new approach does not use any flux or slope limiters, applies to equations or systems supplemented with one or more entropy inequalities and does not depend on the mesh type and polynomial approximation. Various benchmark problems are solved with finite elements, spectral elements and Fourier series to illustrate the capability of the proposed method. © 2010 Elsevier Inc.

  6. ENTHALPY EU PROJECT: ENABLING THE DRYING PROCESS TO SAVE ENERGY AND WATER, REALISING PROCESS EFFICIENCY IN THE DAIRY CHAIN

    Directory of Open Access Journals (Sweden)

    Berta ALVAREZ PENEDO

    2016-11-01

    Full Text Available The EU funded ENTHALPY project aims to significantly reduce the consumption of water and energy in milk powder production to increase efficiency in the dairy production chain. Using a systematic approach, ENTHALPY project focusses on innovations within the post-harvest chain representing the highest energy and water consumption such as RF heating, solar thermal energy, mono-disperse atomising, dryer modelling, inline monitoring, enzymatic cleaning and membrane technology,

  7. The entropy concept for non-equilibrium states.

    Science.gov (United States)

    Lieb, Elliott H; Yngvason, Jakob

    2013-10-08

    In earlier work, we presented a foundation for the second law of classical thermodynamics in terms of the entropy principle. More precisely, we provided an empirically accessible axiomatic derivation of an entropy function defined on all equilibrium states of all systems that has the appropriate additivity and scaling properties, and whose increase is a necessary and sufficient condition for an adiabatic process between two states to be possible. Here, after a brief review of this approach, we address the question of defining entropy for non-equilibrium states. Our conclusion is that it is generally not possible to find a unique entropy that has all relevant physical properties. We do show, however, that one can define two entropy functions, called S - and S + , which, taken together, delimit the range of adiabatic processes that can occur between non-equilibrium states. The concept of comparability of states with respect to adiabatic changes plays an important role in our reasoning.

  8. A Novel Efficient Graph Model for the Multiple Longest Common Subsequences (MLCS Problem

    Directory of Open Access Journals (Sweden)

    Zhan Peng

    2017-08-01

    Full Text Available Searching for the Multiple Longest Common Subsequences (MLCS of multiple sequences is a classical NP-hard problem, which has been used in many applications. One of the most effective exact approaches for the MLCS problem is based on dominant point graph, which is a kind of directed acyclic graph (DAG. However, the time and space efficiency of the leading dominant point graph based approaches is still unsatisfactory: constructing the dominated point graph used by these approaches requires a huge amount of time and space, which hinders the applications of these approaches to large-scale and long sequences. To address this issue, in this paper, we propose a new time and space efficient graph model called the Leveled-DAG for the MLCS problem. The Leveled-DAG can timely eliminate all the nodes in the graph that cannot contribute to the construction of MLCS during constructing. At any moment, only the current level and some previously generated nodes in the graph need to be kept in memory, which can greatly reduce the memory consumption. Also, the final graph contains only one node in which all of the wanted MLCS are saved, thus, no additional operations for searching the MLCS are needed. The experiments are conducted on real biological sequences with different numbers and lengths respectively, and the proposed algorithm is compared with three state-of-the-art algorithms. The experimental results show that the time and space needed for the Leveled-DAG approach are smaller than those for the compared algorithms especially on large-scale and long sequences.

  9. International Space Station Centrifuge Rotor Models A Comparison of the Euler-Lagrange and the Bond Graph Modeling Approach

    Science.gov (United States)

    Nguyen, Louis H.; Ramakrishnan, Jayant; Granda, Jose J.

    2006-01-01

    The assembly and operation of the International Space Station (ISS) require extensive testing and engineering analysis to verify that the Space Station system of systems would work together without any adverse interactions. Since the dynamic behavior of an entire Space Station cannot be tested on earth, math models of the Space Station structures and mechanical systems have to be built and integrated in computer simulations and analysis tools to analyze and predict what will happen in space. The ISS Centrifuge Rotor (CR) is one of many mechanical systems that need to be modeled and analyzed to verify the ISS integrated system performance on-orbit. This study investigates using Bond Graph modeling techniques as quick and simplified ways to generate models of the ISS Centrifuge Rotor. This paper outlines the steps used to generate simple and more complex models of the CR using Bond Graph Computer Aided Modeling Program with Graphical Input (CAMP-G). Comparisons of the Bond Graph CR models with those derived from Euler-Lagrange equations in MATLAB and those developed using multibody dynamic simulation at the National Aeronautics and Space Administration (NASA) Johnson Space Center (JSC) are presented to demonstrate the usefulness of the Bond Graph modeling approach for aeronautics and space applications.

  10. On Using Entropy for Enhancing Handwriting Preprocessing

    Directory of Open Access Journals (Sweden)

    Bernhard Peischl

    2012-11-01

    Full Text Available Handwriting is an important modality for Human-Computer Interaction. For medical professionals, handwriting is (still the preferred natural method of documentation. Handwriting recognition has long been a primary research area in Computer Science. With the tremendous ubiquity of smartphones, along with the renaissance of the stylus, handwriting recognition has become a new impetus. However, recognition rates are still not 100% perfect, and researchers still are constantly improving handwriting algorithms. In this paper we evaluate the performance of entropy based slant- and skew-correction, and compare the results to other methods. We selected 3700 words of 23 writers out of the Unipen-ICROW-03 benchmark set, which we annotated with their associated error angles by hand. Our results show that the entropy-based slant correction method outperforms a window based approach with an average precision of 6:02 for the entropy-based method, compared with the 7:85 for the alternative. On the other hand, the entropy-based skew correction yields a lower average precision of 2:86, compared with the average precision of 2:13 for the alternative LSM based approach.

  11. Suggestion of a Management Model: Total Entropy Management

    OpenAIRE

    Goksel Alpan,; Ismail Efil

    2011-01-01

    “Entropy” can be defined as the measure of disorder, uncertainty and consumed energy in a system or in the Universe. In the study, entropy concept is used as metaphor and it is aimed to construct the conceptual basis of a new management model which can be utilized to manage all entropy sources effectively. The study is conveyed with a multidisciplinary and holistic approach and by the use of qualitative research techniques. In the study, it is examined the relations of the entropy concept wit...

  12. An empirical equation for the enthalpy of vaporization of quantum liquids

    International Nuclear Information System (INIS)

    Kuz, Victor A.; Meyra, Ariel G.; Zarragoicoechea, Guillermo J.

    2004-01-01

    An empirical equation for the enthalpy of vaporization of quantum fluids is presented. Dimensionless analysis is used to define enthalpy of vaporization as a function of temperature with a standard deviation of about 1%. Experimental data represented in these variables show two different behaviours and exhibit different maximum values of the enthalpy of vaporization, one corresponding to fluids with a triple point and the other to fluids having a lambda point. None of the existing empirical equations are able to describe this fact. Also enthalpy of vaporization of helium-3, n-deuterium and n-tritium are estimated

  13. Entropy equilibrium equation and dynamic entropy production in environment liquid

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    The entropy equilibrium equation is the basis of the nonequilibrium state thermodynamics. But the internal energy implies the kinetic energy of the fluid micelle relative to mass center in the classical entropy equilibrium equation at present. This internal energy is not the mean kinetic energy of molecular movement in thermodynamics. Here a modified entropy equilibrium equation is deduced, based on the concept that the internal energy is just the mean kinetic energy of the molecular movement. A dynamic entropy production is introduced into the entropy equilibrium equation to describe the dynamic process distinctly. This modified entropy equilibrium equation can describe not only the entropy variation of the irreversible processes but also the reversible processes in a thermodynamic system. It is more reasonable and suitable for wider applications.

  14. High-Order Entropy Stable Formulations for Computational Fluid Dynamics

    Science.gov (United States)

    Carpenter, Mark H.; Fisher, Travis C.

    2013-01-01

    A systematic approach is presented for developing entropy stable (SS) formulations of any order for the Navier-Stokes equations. These SS formulations discretely conserve mass, momentum, energy and satisfy a mathematical entropy inequality. They are valid for smooth as well as discontinuous flows provided sufficient dissipation is added at shocks and discontinuities. Entropy stable formulations exist for all diagonal norm, summation-by-parts (SBP) operators, including all centered finite-difference operators, Legendre collocation finite-element operators, and certain finite-volume operators. Examples are presented using various entropy stable formulations that demonstrate the current state-of-the-art of these schemes.

  15. Conceptual graph grammar--a simple formalism for sublanguage.

    Science.gov (United States)

    Johnson, S B

    1998-11-01

    There are a wide variety of computer applications that deal with various aspects of medical language: concept representation, controlled vocabulary, natural language processing, and information retrieval. While technical and theoretical methods appear to differ, all approaches investigate different aspects of the same phenomenon: medical sublanguage. This paper surveys the properties of medical sublanguage from a formal perspective, based on detailed analyses cited in the literature. A review of several computer systems based on sublanguage approaches shows some of the difficulties in addressing the interaction between the syntactic and semantic aspects of sublanguage. A formalism called Conceptual Graph Grammar is presented that attempts to combine both syntax and semantics into a single notation by extending standard Conceptual Graph notation. Examples from the domain of pathology diagnoses are provided to illustrate the use of this formalism in medical language analysis. The strengths and weaknesses of the approach are then considered. Conceptual Graph Grammar is an attempt to synthesize the common properties of different approaches to sublanguage into a single formalism, and to begin to define a common foundation for language-related research in medical informatics.

  16. Left-ventricle segmentation in real-time 3D echocardiography using a hybrid active shape model and optimal graph search approach

    Science.gov (United States)

    Zhang, Honghai; Abiose, Ademola K.; Campbell, Dwayne N.; Sonka, Milan; Martins, James B.; Wahle, Andreas

    2010-03-01

    Quantitative analysis of the left ventricular shape and motion patterns associated with left ventricular mechanical dyssynchrony (LVMD) is essential for diagnosis and treatment planning in congestive heart failure. Real-time 3D echocardiography (RT3DE) used for LVMD analysis is frequently limited by heavy speckle noise or partially incomplete data, thus a segmentation method utilizing learned global shape knowledge is beneficial. In this study, the endocardial surface of the left ventricle (LV) is segmented using a hybrid approach combining active shape model (ASM) with optimal graph search. The latter is used to achieve landmark refinement in the ASM framework. Optimal graph search translates the 3D segmentation into the detection of a minimum-cost closed set in a graph and can produce a globally optimal result. Various information-gradient, intensity distributions, and regional-property terms-are used to define the costs for the graph search. The developed method was tested on 44 RT3DE datasets acquired from 26 LVMD patients. The segmentation accuracy was assessed by surface positioning error and volume overlap measured for the whole LV as well as 16 standard LV regions. The segmentation produced very good results that were not achievable using ASM or graph search alone.

  17. Two aspects of black hole entropy in Lanczos-Lovelock models of gravity

    Science.gov (United States)

    Kolekar, Sanved; Kothawala, Dawood; Padmanabhan, T.

    2012-03-01

    We consider two specific approaches to evaluate the black hole entropy which are known to produce correct results in the case of Einstein’s theory and generalize them to Lanczos-Lovelock models. In the first approach (which could be called extrinsic), we use a procedure motivated by earlier work by Pretorius, Vollick, and Israel, and by Oppenheim, and evaluate the entropy of a configuration of densely packed gravitating shells on the verge of forming a black hole in Lanczos-Lovelock theories of gravity. We find that this matter entropy is not equal to (it is less than) Wald entropy, except in the case of Einstein theory, where they are equal. The matter entropy is proportional to the Wald entropy if we consider a specific mth-order Lanczos-Lovelock model, with the proportionality constant depending on the spacetime dimensions D and the order m of the Lanczos-Lovelock theory as (D-2m)/(D-2). Since the proportionality constant depends on m, the proportionality between matter entropy and Wald entropy breaks down when we consider a sum of Lanczos-Lovelock actions involving different m. In the second approach (which could be called intrinsic), we generalize a procedure, previously introduced by Padmanabhan in the context of general relativity, to study off-shell entropy of a class of metrics with horizon using a path integral method. We consider the Euclidean action of Lanczos-Lovelock models for a class of metrics off shell and interpret it as a partition function. We show that in the case of spherically symmetric metrics, one can interpret the Euclidean action as the free energy and read off both the entropy and energy of a black hole spacetime. Surprisingly enough, this leads to exactly the Wald entropy and the energy of the spacetime in Lanczos-Lovelock models obtained by other methods. We comment on possible implications of the result.

  18. Nernst Theorem and Statistical Entropy of 5-Dimensional Rotating Black Hole

    Institute of Scientific and Technical Information of China (English)

    ZHAO Ren; WU Yue-Qin; ZHANG Li-Chun

    2003-01-01

    In this paper, by using quantum statistical method, we obtain the partition function of Bose field and Fermi field on the background of the 5-dimensional rotating black hole. Then via the improved brick-wall method and membrane model, we calculate the entropy of Bose field and Fermi field of the black hole. And it is obtained that the entropy of the black hole is not only related to the area of the outer horizon but also is the function of inner horizon's area. In our results, there are not the left out term and the divergent logarithmic term in the original brick-wall method.The doubt that why the entropy of the scalar or Dirac field outside the event horizon is the entropy of the black hole in the original brick-wall method does not exist. The influence of spinning degeneracy of particles on entropy of the black hole is also given. It is shown that the entropy determined by the areas of the inner and outer horizons will approach zero,when the radiation temperature of the black hole approaches absolute zero. It satisfies Nernst theorem. The entropy can be taken as the Planck absolute entropy. We provide a way to study higher dimensional black hole.

  19. Inadequacy of von Neumann entropy for characterizing extractable work

    International Nuclear Information System (INIS)

    Dahlsten, Oscar C O; Renner, Renato; Rieper, Elisabeth; Vedral, Vlatko

    2011-01-01

    The lack of knowledge that an observer has about a system limits the amount of work it can extract. This lack of knowledge is normally quantified using the Gibbs/von Neumann entropy. We show that this standard approach is, surprisingly, only correct in very specific circumstances. In general, one should use the recently developed smooth entropy approach. For many common physical situations, including large but internally correlated systems, the resulting values for the extractable work can deviate arbitrarily from those suggested by the standard approach.

  20. Vapor pressure and enthalpy of vaporization of aliphatic propanediamines

    International Nuclear Information System (INIS)

    Verevkin, Sergey P.; Chernyak, Yury

    2012-01-01

    Highlights: ► We measured vapor pressure of four aliphatic 1,3-diamines. ► Vaporization enthalpies at 298 K were derived. ► We examined consistency of new and available data in the literature. ► A group-contribution method for prediction was developed. - Abstract: Vapor pressures of four aliphatic propanediamines including N-methyl-1,3-propanediamine (MPDA), N,N-dimethyl-1,3-propanediamine (DMPDA), N,N-diethyl-1,3-propanediamine (DEPDA) and N,N,N′,N′-tetramethyl-1,3-propanediamine (4MPDA) were measured using the transpiration method. The vapor pressures developed in this work and reported in the literature were used to derive molar enthalpy of vaporization values at the reference temperature 298.15 K. An internal consistency check of the enthalpy of vaporization was performed for the aliphatic propanediamines studied in this work. A group-contribution method was developed for the validation and prediction vaporization enthalpies of amines and diamines.

  1. The entropy dissipation method for spatially inhomogeneous reaction-diffusion-type systems

    KAUST Repository

    Di Francesco, M.

    2008-12-08

    We study the long-time asymptotics of reaction-diffusion-type systems that feature a monotone decaying entropy (Lyapunov, free energy) functional. We consider both bounded domains and confining potentials on the whole space for arbitrary space dimensions. Our aim is to derive quantitative expressions for (or estimates of) the rates of convergence towards an (entropy minimizing) equilibrium state in terms of the constants of diffusion and reaction and with respect to conserved quantities. Our method, the so-called entropy approach, seeks to quantify convergence to equilibrium by using functional inequalities, which relate quantitatively the entropy and its dissipation in time. The entropy approach is well suited to nonlinear problems and known to be quite robust with respect to model variations. It has already been widely applied to scalar diffusion-convection equations, and the main goal of this paper is to study its generalization to systems of partial differential equations that contain diffusion and reaction terms and admit fewer conservation laws than the size of the system. In particular, we successfully apply the entropy approach to general linear systems and to a nonlinear example of a reaction-diffusion-convection system arising in solid-state physics as a paradigm for general nonlinear systems. © 2008 The Royal Society.

  2. Secondary structural entropy in RNA switch (Riboswitch) identification.

    Science.gov (United States)

    Manzourolajdad, Amirhossein; Arnold, Jonathan

    2015-04-28

    RNA regulatory elements play a significant role in gene regulation. Riboswitches, a widespread group of regulatory RNAs, are vital components of many bacterial genomes. These regulatory elements generally function by forming a ligand-induced alternative fold that controls access to ribosome binding sites or other regulatory sites in RNA. Riboswitch-mediated mechanisms are ubiquitous across bacterial genomes. A typical class of riboswitch has its own unique structural and biological complexity, making de novo riboswitch identification a formidable task. Traditionally, riboswitches have been identified through comparative genomics based on sequence and structural homology. The limitations of structural-homology-based approaches, coupled with the assumption that there is a great diversity of undiscovered riboswitches, suggests the need for alternative methods for riboswitch identification, possibly based on features intrinsic to their structure. As of yet, no such reliable method has been proposed. We used structural entropy of riboswitch sequences as a measure of their secondary structural dynamics. Entropy values of a diverse set of riboswitches were compared to that of their mutants, their dinucleotide shuffles, and their reverse complement sequences under different stochastic context-free grammar folding models. Significance of our results was evaluated by comparison to other approaches, such as the base-pairing entropy and energy landscapes dynamics. Classifiers based on structural entropy optimized via sequence and structural features were devised as riboswitch identifiers and tested on Bacillus subtilis, Escherichia coli, and Synechococcus elongatus as an exploration of structural entropy based approaches. The unusually long untranslated region of the cotH in Bacillus subtilis, as well as upstream regions of certain genes, such as the sucC genes were associated with significant structural entropy values in genome-wide examinations. Various tests show that there

  3. A novel design approach for small scale low enthalpy binary geothermal power plants

    International Nuclear Information System (INIS)

    Gabbrielli, Roberto

    2012-01-01

    Highlights: ► Off-design analysis of ORC geothermal power plants through the years and the days. ► Thermal degradation of the geothermal source reduces largely the plant performances. ► The plant capacity factor is low if the brine temperature is far from the design value. ► The performances through the life are more important than those at the design point. ► ORC geothermal power plants should be designed with the end-life brine temperature. - Abstract: In this paper a novel design approach for small scale low enthalpy binary geothermal power plants is proposed. After the suction, the hot water (brine) superheats an organic fluid (R134a) in a Rankine cycle and, then, is injected back underground. This fact causes the well-known thermal degradation of the geothermal resource during the years. Hence, the binary geothermal power plants have to operate with conditions that largely vary during their life and, consequently, the most part of their functioning is executed in off-design conditions. So, as the novel approach here proposed, the design temperature of the geothermal resource is selected between its highest and lowest values, that correspond to the beginning and the end of the operative life of the geothermal power plant, respectively. Hence, using a detailed off-design performance model, the optimal design point of the geothermal power plant is evaluated maximizing the total actualized cash flow from the incentives for renewable power generation. Under different renewable energy incentive scenarios, the power plant that is designed using the lowest temperature of the geothermal resource always results the best option.

  4. Entropy and Information Approaches to Genetic Diversity and its Expression: Genomic Geography

    Directory of Open Access Journals (Sweden)

    William B. Sherwin

    2010-07-01

    Full Text Available This article highlights advantages of entropy-based genetic diversity measures, at levels from gene expression to landscapes. Shannon’s entropy-based diversity is the standard for ecological communities. The exponentials of Shannon’s and the related “mutual information” excel in their ability to express diversity intuitively, and provide a generalised method of considering microscopic behaviour to make macroscopic predictions, under given conditions. The hierarchical nature of entropy and information allows integrated modeling of diversity along one DNA sequence, and between different sequences within and among populations, species, etc. The aim is to identify the formal connections between genetic diversity and the flow of information to and from the environment.

  5. Degree Associated Edge Reconstruction Number of Graphs with Regular Pruned Graph

    Directory of Open Access Journals (Sweden)

    P. Anusha Devi

    2015-10-01

    Full Text Available An ecard of a graph $G$ is a subgraph formed by deleting an edge. A da-ecard specifies the degree of the deleted edge along with the ecard. The degree associated edge reconstruction number of a graph $G,~dern(G,$ is the minimum number of da-ecards that uniquely determines $G.$  The adversary degree associated edge reconstruction number of a graph $G, adern(G,$ is the minimum number $k$ such that every collection of $k$ da-ecards of $G$ uniquely determines $G.$ The maximal subgraph without end vertices of a graph $G$ which is not a tree is the pruned graph of $G.$ It is shown that $dern$ of complete multipartite graphs and some connected graphs with regular pruned graph is $1$ or $2.$ We also determine $dern$ and $adern$ of corona product of standard graphs.

  6. Calculating Graph Algorithms for Dominance and Shortest Path

    DEFF Research Database (Denmark)

    Sergey, Ilya; Midtgaard, Jan; Clarke, Dave

    2012-01-01

    We calculate two iterative, polynomial-time graph algorithms from the literature: a dominance algorithm and an algorithm for the single-source shortest path problem. Both algorithms are calculated directly from the definition of the properties by fixed-point fusion of (1) a least fixed point...... expressing all finite paths through a directed graph and (2) Galois connections that capture dominance and path length. The approach illustrates that reasoning in the style of fixed-point calculus extends gracefully to the domain of graph algorithms. We thereby bridge common practice from the school...... of program calculation with common practice from the school of static program analysis, and build a novel view on iterative graph algorithms as instances of abstract interpretation...

  7. Hypervelocity Expansion Facility for Fundamental High-Enthalpy Research

    Science.gov (United States)

    2017-02-27

    ii Final Technical Report of Contract ONR N00014-15-1-2260 Entitled: HYPERVELOCITY EXPANSION FACILITY FOR FUNDAMENTAL HIGH-ENTHALPY...previous DoD investments in high-energy pulsed laser diagnostics for instantaneous planar velocimetry and thermometry to perform scientific studies of...capability for fundamental and applied studies of hypervelocity high enthalpy flows. In this document, we report on the progress over the 18-month

  8. Entropy generation method to quantify thermal comfort

    Science.gov (United States)

    Boregowda, S. C.; Tiwari, S. N.; Chaturvedi, S. K.

    2001-01-01

    The present paper presents a thermodynamic approach to assess the quality of human-thermal environment interaction and quantify thermal comfort. The approach involves development of entropy generation term by applying second law of thermodynamics to the combined human-environment system. The entropy generation term combines both human thermal physiological responses and thermal environmental variables to provide an objective measure of thermal comfort. The original concepts and definitions form the basis for establishing the mathematical relationship between thermal comfort and entropy generation term. As a result of logic and deterministic approach, an Objective Thermal Comfort Index (OTCI) is defined and established as a function of entropy generation. In order to verify the entropy-based thermal comfort model, human thermal physiological responses due to changes in ambient conditions are simulated using a well established and validated human thermal model developed at the Institute of Environmental Research of Kansas State University (KSU). The finite element based KSU human thermal computer model is being utilized as a "Computational Environmental Chamber" to conduct series of simulations to examine the human thermal responses to different environmental conditions. The output from the simulation, which include human thermal responses and input data consisting of environmental conditions are fed into the thermal comfort model. Continuous monitoring of thermal comfort in comfortable and extreme environmental conditions is demonstrated. The Objective Thermal Comfort values obtained from the entropy-based model are validated against regression based Predicted Mean Vote (PMV) values. Using the corresponding air temperatures and vapor pressures that were used in the computer simulation in the regression equation generates the PMV values. The preliminary results indicate that the OTCI and PMV values correlate well under ideal conditions. However, an experimental study

  9. Introduction to graph theory

    CERN Document Server

    Trudeau, Richard J

    1994-01-01

    Preface1. Pure Mathematics Introduction; Euclidean Geometry as Pure Mathematics; Games; Why Study Pure Mathematics?; What's Coming; Suggested Reading2. Graphs Introduction; Sets; Paradox; Graphs; Graph diagrams; Cautions; Common Graphs; Discovery; Complements and Subgraphs; Isomorphism; Recognizing Isomorphic Graphs; Semantics The Number of Graphs Having a Given nu; Exercises; Suggested Reading3. Planar Graphs Introduction; UG, K subscript 5, and the Jordan Curve Theorem; Are there More Nonplanar Graphs?; Expansions; Kuratowski's Theorem; Determining Whether a Graph is Planar or

  10. Graph Theory. 2. Vertex Descriptors and Graph Coloring

    Directory of Open Access Journals (Sweden)

    Lorentz JÄNTSCHI

    2002-12-01

    Full Text Available This original work presents the construction of a set of ten sequence matrices and their applications for ordering vertices in graphs. For every sequence matrix three ordering criteria are applied: lexicographic ordering, based on strings of numbers, corresponding to every vertex, extracted as rows from sequence matrices; ordering by the sum of path lengths from a given vertex; and ordering by the sum of paths, starting from a given vertex. We also examine a graph that has different orderings for the above criteria. We then proceed to demonstrate that every criterion induced its own partition of graph vertex. We propose the following theoretical result: both LAVS and LVDS criteria generate identical partitioning of vertices in any graph. Finally, a coloring of graph vertices according to introduced ordering criteria was proposed.

  11. Maximum entropy decomposition of quadrupole mass spectra

    International Nuclear Information System (INIS)

    Toussaint, U. von; Dose, V.; Golan, A.

    2004-01-01

    We present an information-theoretic method called generalized maximum entropy (GME) for decomposing mass spectra of gas mixtures from noisy measurements. In this GME approach to the noisy, underdetermined inverse problem, the joint entropies of concentration, cracking, and noise probabilities are maximized subject to the measured data. This provides a robust estimation for the unknown cracking patterns and the concentrations of the contributing molecules. The method is applied to mass spectroscopic data of hydrocarbons, and the estimates are compared with those received from a Bayesian approach. We show that the GME method is efficient and is computationally fast

  12. On an edge partition and root graphs of some classes of line graphs

    Directory of Open Access Journals (Sweden)

    K Pravas

    2017-04-01

    Full Text Available The Gallai and the anti-Gallai graphs of a graph $G$ are complementary pairs of spanning subgraphs of the line graph of $G$. In this paper we find some structural relations between these graph classes by finding a partition of the edge set of the line graph of a graph $G$ into the edge sets of the Gallai and anti-Gallai graphs of $G$. Based on this, an optimal algorithm to find the root graph of a line graph is obtained. Moreover, root graphs of diameter-maximal, distance-hereditary, Ptolemaic and chordal graphs are also discussed.

  13. Graphs and matrices

    CERN Document Server

    Bapat, Ravindra B

    2014-01-01

    This new edition illustrates the power of linear algebra in the study of graphs. The emphasis on matrix techniques is greater than in other texts on algebraic graph theory. Important matrices associated with graphs (for example, incidence, adjacency and Laplacian matrices) are treated in detail. Presenting a useful overview of selected topics in algebraic graph theory, early chapters of the text focus on regular graphs, algebraic connectivity, the distance matrix of a tree, and its generalized version for arbitrary graphs, known as the resistance matrix. Coverage of later topics include Laplacian eigenvalues of threshold graphs, the positive definite completion problem and matrix games based on a graph. Such an extensive coverage of the subject area provides a welcome prompt for further exploration. The inclusion of exercises enables practical learning throughout the book. In the new edition, a new chapter is added on the line graph of a tree, while some results in Chapter 6 on Perron-Frobenius theory are reo...

  14. Thermodynamic foundations of applications of ab initio methods for determination of the adsorbate equilibria: hydrogen at the GaN(0001) surface.

    Science.gov (United States)

    Kempisty, Pawel; Strąk, Paweł; Sakowski, Konrad; Kangawa, Yoshihiro; Krukowski, Stanisław

    2017-11-08

    Thermodynamic foundations of ab initio modeling of vapor-solid and vapor-surface equilibria are introduced. The chemical potential change is divided into enthalpy and entropy terms. The enthalpy path passes through vapor-solid transition at zero temperature. The entropy path avoids the singular point at zero temperature passing a solid-vapor transition under normal conditions, where evaporation entropy is employed. In addition, the thermal changes are calculated. The chemical potential difference contribution of the following terms: vaporization enthalpy, vaporization entropy, the temperature-entropy related change, the thermal enthalpy change and mechanical pressure is obtained. The latter term is negligibly small for the pressure typical for epitaxy. The thermal enthalpy change is two orders smaller than the first three terms which have to be taken into account explicitly. The configurational vaporization entropy change is derived for adsorption processes. The same formulation is derived for vapor-surface equilibria using hydrogen at the GaN(0001) surface as an example. The critical factor is the dependence of the enthalpy of evaporation (desorption energy) on the pinning of the Fermi level bringing a drastic change of the value from 2.24 eV to -2.38 eV. In addition it is shown that entropic contributions considerable change the hydrogen equilibrium pressure over the GaN(0001) surface by several orders of magnitude. Thus a complete and exact formulation of vapor-solid and vapor-surface equilibria is presented.

  15. Effects of pH and ionic strength on the thermodynamics of human serum albumin-photosensitizer binding

    International Nuclear Information System (INIS)

    Jones, Cecil L.; Dickson, TiReJe; Hayes, Ronald; Thomas, Lana

    2012-01-01

    Highlights: ► The pH dependence of entropy and enthalpy changes was determined for zinc phthalocyanine tetrasulfonic acid, ZnPcS 4 binding to human serum albumin, HSA. ► The ionic strength dependence of entropy and enthalpy changes was determined for ZnPcS 4 acid binding to HSA. ► The primary driving force governing the interaction between ZnPcS 4 and HSA over the range of pH and ionic strength was solution dynamics. ► The interplay between entropy and enthalpy changes was demonstrated. - Abstract: Fluorescence spectroscopy was used to measure the effects of pH and ionic strength on thermodynamic parameters governing the interaction of human serum albumin with zinc phthalocyanine tetrasulfonic acid. Fluorescence emission of zinc phthalocyanine increases at 686 nm with increasing concentrations of the protein. The non-linear correlation between protein concentration and emission of the photosensitizer was fitted using Chipman's analysis to calculate the binding affinities. The standard enthalpy and entropy changes were estimated from van’t Hoff analysis of data that were acquired from temperature ramping studies. Results show that reaction is primarily driven by solution dynamics and that the change in enthalpy for the system becomes increasingly unfavorable with increasing pH and ionic strength. The effect of ionic strength on the entropy change for binding is shown to be significantly greater than the effects of pH. The interplay between entropy and enthalpy changes is demonstrated.

  16. 2D Tsallis Entropy for Image Segmentation Based on Modified Chaotic Bat Algorithm

    Directory of Open Access Journals (Sweden)

    Zhiwei Ye

    2018-03-01

    Full Text Available Image segmentation is a significant step in image analysis and computer vision. Many entropy based approaches have been presented in this topic; among them, Tsallis entropy is one of the best performing methods. However, 1D Tsallis entropy does not consider make use of the spatial correlation information within the neighborhood results might be ruined by noise. Therefore, 2D Tsallis entropy is proposed to solve the problem, and results are compared with 1D Fisher, 1D maximum entropy, 1D cross entropy, 1D Tsallis entropy, fuzzy entropy, 2D Fisher, 2D maximum entropy and 2D cross entropy. On the other hand, due to the existence of huge computational costs, meta-heuristics algorithms like genetic algorithm (GA, particle swarm optimization (PSO, ant colony optimization algorithm (ACO and differential evolution algorithm (DE are used to accelerate the 2D Tsallis entropy thresholding method. In this paper, considering 2D Tsallis entropy as a constrained optimization problem, the optimal thresholds are acquired by maximizing the objective function using a modified chaotic Bat algorithm (MCBA. The proposed algorithm has been tested on some actual and infrared images. The results are compared with that of PSO, GA, ACO and DE and demonstrate that the proposed method outperforms other approaches involved in the paper, which is a feasible and effective option for image segmentation.

  17. Graphs cospectral with a friendship graph or its complement

    Directory of Open Access Journals (Sweden)

    Alireza Abdollahi

    2013-12-01

    Full Text Available Let $n$ be any positive integer and let $F_n$ be the friendship (or Dutch windmill graph with $2n+1$ vertices and $3n$ edges. Here we study graphs with the same adjacency spectrum as the $F_n$. Two graphs are called cospectral if the eigenvalues multiset of their adjacency matrices are the same. Let $G$ be a graph cospectral with $F_n$. Here we prove that if $G$ has no cycle of length $4$ or $5$, then $Gcong F_n$. Moreover if $G$ is connected and planar then $Gcong F_n$.All but one of connected components of $G$ are isomorphic to $K_2$.The complement $overline{F_n}$ of the friendship graph is determined by its adjacency eigenvalues, that is, if $overline{F_n}$ is cospectral with a graph $H$, then $Hcong overline{F_n}$.

  18. Determination of vaporization enthalpies of polychlorinated biphenyls by correlation gas chromatography.

    Science.gov (United States)

    Puri, S; Chickos, J S; Welsh, W J

    2001-04-01

    The vaporization enthalpies of 16 polychlorinated biphenyls have been determined by correlation gas chromatography. This study was prompted by the realization that the vaporization enthalpy of the standard compounds used in previous studies, octadecane and eicosane, were values measured at 340 and 362 K, respectively, rather than at 298 K. Adjustment to 298 K amounts to a 7-8 kJ/mol increment in the values. With the inclusion of this adjustment, vaporization enthalpies evaluated by correlation gas chromatography are in good agreement with the values determined previously in the literature. The present results are based on the vaporization enthalpies of several standards whose values are well established in the literature. The standards include a variety of n-alkanes and various chlorinated hydrocarbons. The vaporization enthalpies of PCBs increased with the number of chlorine atoms and were found to be larger for meta- and para-substituted polychlorinated biphenyls.

  19. Planck absolute entropy of a rotating BTZ black hole

    Science.gov (United States)

    Riaz, S. M. Jawwad

    2018-04-01

    In this paper, the Planck absolute entropy and the Bekenstein-Smarr formula of the rotating Banados-Teitelboim-Zanelli (BTZ) black hole are presented via a complex thermodynamical system contributed by its inner and outer horizons. The redefined entropy approaches zero as the temperature of the rotating BTZ black hole tends to absolute zero, satisfying the Nernst formulation of a black hole. Hence, it can be regarded as the Planck absolute entropy of the rotating BTZ black hole.

  20. Parallel Algorithm for Incremental Betweenness Centrality on Large Graphs

    KAUST Repository

    Jamour, Fuad Tarek

    2017-10-17

    Betweenness centrality quantifies the importance of nodes in a graph in many applications, including network analysis, community detection and identification of influential users. Typically, graphs in such applications evolve over time. Thus, the computation of betweenness centrality should be performed incrementally. This is challenging because updating even a single edge may trigger the computation of all-pairs shortest paths in the entire graph. Existing approaches cannot scale to large graphs: they either require excessive memory (i.e., quadratic to the size of the input graph) or perform unnecessary computations rendering them prohibitively slow. We propose iCentral; a novel incremental algorithm for computing betweenness centrality in evolving graphs. We decompose the graph into biconnected components and prove that processing can be localized within the affected components. iCentral is the first algorithm to support incremental betweeness centrality computation within a graph component. This is done efficiently, in linear space; consequently, iCentral scales to large graphs. We demonstrate with real datasets that the serial implementation of iCentral is up to 3.7 times faster than existing serial methods. Our parallel implementation that scales to large graphs, is an order of magnitude faster than the state-of-the-art parallel algorithm, while using an order of magnitude less computational resources.