Application of a Real-Time, Calculable Limiting Form of the Renyi Entropy for Molecular Imaging of Tumors

PubMed Central

Marsh, J. N.; Wallace, K. D.; McCarthy, J. E.; Wickerhauser, M. V.; Maurizi, B. N.; Lanza, G. M.; Wickline, S. A.; Hughes, M. S.

2011-01-01

Previously, we reported new methods for ultrasound signal characterization using entropy, Hf; a generalized entropy, the Renyi entropy, If(r); and a limiting form of Renyi entropy suitable for real-time calculation, If,∞. All of these quantities demonstrated significantly more sensitivity to subtle changes in scattering architecture than energy-based methods in certain settings. In this study, the real-time calculable limit of the Renyi entropy, If,∞, is applied for the imaging of angiogenic murine neovasculature in a breast cancer xenograft using a targeted contrast agent. It is shown that this approach may be used to detect reliably the accumulation of targeted nanoparticles at five minutes post-injection in this in vivo model. PMID:20679020

Information Entropy Production of Maximum Entropy Markov Chains from Spike Trains

NASA Astrophysics Data System (ADS)

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.

Information Entropy Analysis of the H1N1 Genetic Code

NASA Astrophysics Data System (ADS)

Martwick, Andy

2010-03-01

During the current H1N1 pandemic, viral samples are being obtained from large numbers of infected people world-wide and are being sequenced on the NCBI Influenza Virus Resource Database. The information entropy of the sequences was computed from the probability of occurrence of each nucleotide base at every position of each set of sequences using Shannon's definition of information entropy, [ H=∑bpb,2( 1pb ) ] where H is the observed information entropy at each nucleotide position and pb is the probability of the base pair of the nucleotides A, C, G, U. Information entropy of the current H1N1 pandemic is compared to reference human and swine H1N1 entropy. As expected, the current H1N1 entropy is in a low entropy state and has a very large mutation potential. Using the entropy method in mature genes we can identify low entropy regions of nucleotides that generally correlate to critical protein function.

Effect of curvature squared corrections to gravitational action on viscosity-to-entropy ratio of the dual gauge theory

NASA Astrophysics Data System (ADS)

Petrov, Pavel

In this thesis we study the properties of strongly-coupled large-N conformal field theories (CFT's) using AdS/CFT correspondence. Chapter 1 serves as an introduction. In Chapter 2 we study the shear viscosity of strongly-coupled large-N conformal field theories. We find that it is affected by R2 corrections to the AdS action and present an example of 4D theory in which the the conjectured universal lower bound on viscosity-to-entropy ratio η/s > 1/4π is violated by 1/N corrections. This fact proves that there is no universal lower bound of 1/4π on viscosity-to-entropy ratio and may be relevant for the studies of QCD quark-gluon plasma for which this ratio is experimentally found to be close to 1/4π. In Chapter 3 we study the formation of the electron star in 4D AdS space. We show that in a gravity theory with charged fermions a layer of charged fermion fluid may form at a finite distance from the charged black hole. We show that these “electron stars” are candidate gravity duals for strongly interacting fermion systems at finite density and finite temperature. Entropy density for such systems scales as s ˜ T2/z at low temperatures as expected from IR criticality of electron stars solutions.

Thermodynamics and Mechanism of the Interaction of Willardiine Partial Agonists with a Glutamate Receptor: Implications for Drug Development

PubMed Central

2015-01-01

Understanding the thermodynamics of binding of a lead compound to a receptor can provide valuable information for drug design. The binding of compounds, particularly partial agonists, to subtypes of the α-amino-3-hydroxy-5-methyl-4-isoxazole-propionic acid (AMPA) receptor is, in some cases, driven by increases in entropy. Using a series of partial agonists based on the structure of the natural product, willardiine, we show that the charged state of the ligand determines the enthalpic contribution to binding. Willardiines have uracil rings with pKa values ranging from 5.5 to 10. The binding of the charged form is largely driven by enthalpy, while that of the uncharged form is largely driven by entropy. This is due at least in part to changes in the hydrogen bonding network within the binding site involving one water molecule. This work illustrates the importance of charge to the thermodynamics of binding of agonists and antagonists to AMPA receptors and provides clues for further drug discovery. PMID:24850223

Application of a real-time, calculable limiting form of the Renyi entropy for molecular imaging of tumors.

PubMed

Marsh, Jon N; Wallace, Kirk D; McCarthy, John E; Wickerhauser, Mladen V; Maurizi, Brian N; Lanza, Gregory M; Wickline, Samuel A; Hughes, Michael S

2010-08-01

Previously, we reported new methods for ultrasound signal characterization using entropy, H(f); a generalized entropy, the Renyi entropy, I(f)(r); and a limiting form of Renyi entropy suitable for real-time calculation, I(f),(infinity). All of these quantities demonstrated significantly more sensitivity to subtle changes in scattering architecture than energy-based methods in certain settings. In this study, the real-time calculable limit of the Renyi entropy, I(f),(infinity), is applied for the imaging of angiogenic murine neovasculature in a breast cancer xenograft using a targeted contrast agent. It is shown that this approach may be used to reliably detect the accumulation of targeted nanoparticles at five minutes post-injection in this in vivo model.

Self-organisation of symbolic information

NASA Astrophysics Data System (ADS)

Feistel, R.

2017-01-01

Information is encountered in two different appearances, in native form by arbitrary physical structures, or in symbolic form by coded sequences of letters or the like. The self-organised emergence of symbolic information from structural information is referred to as a ritualisation transition. Occurring at some stage in evolutionary history, ritualisation transitions have in common that after the crossover, arbitrary symbols are issued and recognised by information-processing devices, by transmitters and receivers in the sense of Shannon's communication theory. Symbolic information-processing systems exhibit the fundamental code symmetry whose key features, such as largely lossless copying or persistence under hostile conditions, may elucidate the reasons for the repeated successful occurrence of ritualisation phenomena in evolution history. Ritualisation examples are briefly reviewed such as the origin of life, the appearance of human languages, the establishment of emergent social categories such as money, or the development of digital computers. In addition to their role as carriers of symbolic information, symbols are physical structures which also represent structural information. For a thermodynamic description of symbols and their arrangements, it appears reasonable to distinguish between Boltzmann entropy, Clausius entropy and Pauling entropy. Thermodynamic properties of symbols imply that their lifetimes are limited by the 2nd law.

A Discrete Constraint for Entropy Conservation and Sound Waves in Cloud-Resolving Modeling

NASA Technical Reports Server (NTRS)

Zeng, Xi-Ping; Tao, Wei-Kuo; Simpson, Joanne

2003-01-01

Ideal cloud-resolving models contain little-accumulative errors. When their domain is so large that synoptic large-scale circulations are accommodated, they can be used for the simulation of the interaction between convective clouds and the large-scale circulations. This paper sets up a framework for the models, using moist entropy as a prognostic variable and employing conservative numerical schemes. The models possess no accumulative errors of thermodynamic variables when they comply with a discrete constraint on entropy conservation and sound waves. Alternatively speaking, the discrete constraint is related to the correct representation of the large-scale convergence and advection of moist entropy. Since air density is involved in entropy conservation and sound waves, the challenge is how to compute sound waves efficiently under the constraint. To address the challenge, a compensation method is introduced on the basis of a reference isothermal atmosphere whose governing equations are solved analytically. Stability analysis and numerical experiments show that the method allows the models to integrate efficiently with a large time step.

Entropy change of biological dynamics in COPD.

PubMed

Jin, Yu; Chen, Chang; Cao, Zhixin; Sun, Baoqing; Lo, Iek Long; Liu, Tzu-Ming; Zheng, Jun; Sun, Shixue; Shi, Yan; Zhang, Xiaohua Douglas

2017-01-01

In this century, the rapid development of large data storage technologies, mobile network technology, and portable medical devices makes it possible to measure, record, store, and track analysis of large amount of data in human physiological signals. Entropy is a key metric for quantifying the irregularity contained in physiological signals. In this review, we focus on how entropy changes in various physiological signals in COPD. Our review concludes that the entropy change relies on the types of physiological signals under investigation. For major physiological signals related to respiratory diseases, such as airflow, heart rate variability, and gait variability, the entropy of a patient with COPD is lower than that of a healthy person. However, in case of hormone secretion and respiratory sound, the entropy of a patient is higher than that of a healthy person. For mechanomyogram signal, the entropy increases with the increased severity of COPD. This result should give valuable guidance for the use of entropy for physiological signals measured by wearable medical device as well as for further research on entropy in COPD.

Upper entropy axioms and lower entropy axioms

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

Guo, Jin-Li, E-mail: phd5816@163.com; Suo, Qi

2015-04-15

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,more » different forms of information measures, such as Shannon entropy, Daroczy entropy, Tsallis entropy and other entropies, can be unified under the same axiomatics.« less

Beyond the Shannon–Khinchin formulation: The composability axiom and the universal-group entropy

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

Tempesta, Piergiulio, E-mail: p.tempesta@fis.ucm.es

2016-02-15

The notion of entropy is ubiquitous both in natural and social sciences. In the last two decades, a considerable effort has been devoted to the study of new entropic forms, which generalize the standard Boltzmann–Gibbs (BG) entropy and could be applicable in thermodynamics, quantum mechanics and information theory. In Khinchin (1957), by extending previous ideas of Shannon (1948) and Shannon and Weaver (1949), Khinchin proposed a characterization of the BG entropy, based on four requirements, nowadays known as the Shannon–Khinchin (SK) axioms. The purpose of this paper is twofold. First, we show that there exists an intrinsic group-theoretical structure behindmore » the notion of entropy. It comes from the requirement of composability of an entropy with respect to the union of two statistically independent systems, that we propose in an axiomatic formulation. Second, we show that there exists a simple universal family of trace-form entropies. This class contains many well known examples of entropies and infinitely many new ones, a priori multi-parametric. Due to its specific relation with Lazard’s universal formal group of algebraic topology, the new general entropy introduced in this work will be called the universal-group entropy. A new example of multi-parametric entropy is explicitly constructed.« less

Formal groups and Z-entropies

PubMed Central

2016-01-01

We shall prove that the celebrated Rényi entropy is the first example of a new family of infinitely many multi-parametric entropies. We shall call them the Z-entropies. Each of them, under suitable hypotheses, generalizes the celebrated entropies of Boltzmann and Rényi. A crucial aspect is that every Z-entropy is composable (Tempesta 2016 Ann. Phys. 365, 180–197. (doi:10.1016/j.aop.2015.08.013)). This property means that the entropy of a system which is composed of two or more independent systems depends, in all the associated probability space, on the choice of the two systems only. Further properties are also required to describe the composition process in terms of a group law. The composability axiom, introduced as a generalization of the fourth Shannon–Khinchin axiom (postulating additivity), is a highly non-trivial requirement. Indeed, in the trace-form class, the Boltzmann entropy and Tsallis entropy are the only known composable cases. However, in the non-trace form class, the Z-entropies arise as new entropic functions possessing the mathematical properties necessary for information-theoretical applications, in both classical and quantum contexts. From a mathematical point of view, composability is intimately related to formal group theory of algebraic topology. The underlying group-theoretical structure determines crucially the statistical properties of the corresponding entropies. PMID:27956871

Heterogeneity-induced large deviations in activity and (in some cases) entropy production

NASA Astrophysics Data System (ADS)

Gingrich, Todd R.; Vaikuntanathan, Suriyanarayanan; Geissler, Phillip L.

2014-10-01

We solve a simple model that supports a dynamic phase transition and show conditions for the existence of the transition. Using methods of large deviation theory we analytically compute the probability distribution for activity and entropy production rates of the trajectories on a large ring with a single heterogeneous link. The corresponding joint rate function demonstrates two dynamical phases—one localized and the other delocalized, but the marginal rate functions do not always exhibit the underlying transition. Symmetries in dynamic order parameters influence the observation of a transition, such that distributions for certain dynamic order parameters need not reveal an underlying dynamical bistability. Solution of our model system furthermore yields the form of the effective Markov transition matrices that generate dynamics in which the two dynamical phases are at coexistence. We discuss the implications of the transition for the response of bacterial cells to antibiotic treatment, arguing that even simple models of a cell cycle lacking an explicit bistability in configuration space will exhibit a bistability of dynamical phases.

Hydrogen bond basicity of ionic liquids and molar entropy of hydration of salts as major descriptors in the formation of aqueous biphasic systems.

PubMed

Passos, Helena; Dinis, Teresa B V; Cláudio, Ana Filipa M; Freire, Mara G; Coutinho, João A P

2018-05-23

Aqueous biphasic systems (ABS) composed of ionic liquids (ILs) and conventional salts have been largely investigated and successfully used in separation processes, for which the determination of the corresponding ternary phase diagrams is a prerequisite. However, due the large number of ILs that can be prepared and their high structural versatility, it is impossible to experimentally cover and characterize all possible combinations of ILs and salts that may form ABS. The development of tools for the prediction and design of IL-based ABS is thus a crucial requirement. Based on a large compilation of experimental data, a correlation describing the formation of IL-based ABS is shown here, based on the hydrogen-bonding interaction energies of ILs (EHB) obtained by the COnductor-like Screening MOdel for Real Solvents (COSMO-RS) and the molar entropy of hydration of the salt ions. The ability of the proposed model to predict the formation of novel IL-based ABS is further ascertained.

On quantum Rényi entropies: A new generalization and some properties

NASA Astrophysics Data System (ADS)

Müller-Lennert, Martin; Dupuis, Frédéric; Szehr, Oleg; Fehr, Serge; Tomamichel, Marco

2013-12-01

The Rényi entropies constitute a family of information measures that generalizes the well-known Shannon entropy, inheriting many of its properties. They appear in the form of unconditional and conditional entropies, relative entropies, or mutual information, and have found many applications in information theory and beyond. Various generalizations of Rényi entropies to the quantum setting have been proposed, most prominently Petz's quasi-entropies and Renner's conditional min-, max-, and collision entropy. However, these quantum extensions are incompatible and thus unsatisfactory. We propose a new quantum generalization of the family of Rényi entropies that contains the von Neumann entropy, min-entropy, collision entropy, and the max-entropy as special cases, thus encompassing most quantum entropies in use today. We show several natural properties for this definition, including data-processing inequalities, a duality relation, and an entropic uncertainty relation.

Modeling Loop Entropy

PubMed Central

Chirikjian, Gregory S.

2011-01-01

Proteins fold from a highly disordered state into a highly ordered one. Traditionally, the folding problem has been stated as one of predicting ‘the’ tertiary structure from sequential information. However, new evidence suggests that the ensemble of unfolded forms may not be as disordered as once believed, and that the native form of many proteins may not be described by a single conformation, but rather an ensemble of its own. Quantifying the relative disorder in the folded and unfolded ensembles as an entropy difference may therefore shed light on the folding process. One issue that clouds discussions of ‘entropy’ is that many different kinds of entropy can be defined: entropy associated with overall translational and rotational Brownian motion, configurational entropy, vibrational entropy, conformational entropy computed in internal or Cartesian coordinates (which can even be different from each other), conformational entropy computed on a lattice; each of the above with different solvation and solvent models; thermodynamic entropy measured experimentally, etc. The focus of this work is the conformational entropy of coil/loop regions in proteins. New mathematical modeling tools for the approximation of changes in conformational entropy during transition from unfolded to folded ensembles are introduced. In particular, models for computing lower and upper bounds on entropy for polymer models of polypeptide coils both with and without end constraints are presented. The methods reviewed here include kinematics (the mathematics of rigid-body motions), classical statistical mechanics and information theory. PMID:21187223

AdS and dS Entropy from String Junctions or The Function of Junction Conjunctions

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

Silverstein, Eva M

Flux compactifications of string theory exhibiting the possibility of discretely tuning the cosmological constant to small values have been constructed. The highly tuned vacua in this discretuum have curvature radii which scale as large powers of the flux quantum numbers, exponential in the number of cycles in the compactification. By the arguments of Susskind/Witten (in the AdS case) and Gibbons/Hawking (in the dS case), we expect correspondingly large entropies associated with these vacua. If they are to provide a dual description of these vacua on their Coulomb branch, branes traded for the flux need to account for this entropy atmore » the appropriate energy scale. In this note, we argue that simple string junctions and webs ending on the branes can account for this large entropy, obtaining a rough estimate for junction entropy that agrees with the existing rough estimates for the spacing of the discretuum. In particular, the brane entropy can account for the (A)dS entropy far away from string scale correspondence limits.« less

Refined two-index entropy and multiscale analysis for complex system

NASA Astrophysics Data System (ADS)

Bian, Songhan; Shang, Pengjian

2016-10-01

As a fundamental concept in describing complex system, entropy measure has been proposed to various forms, like Boltzmann-Gibbs (BG) entropy, one-index entropy, two-index entropy, sample entropy, permutation entropy etc. This paper proposes a new two-index entropy Sq,δ and we find the new two-index entropy is applicable to measure the complexity of wide range of systems in the terms of randomness and fluctuation range. For more complex system, the value of two-index entropy is smaller and the correlation between parameter δ and entropy Sq,δ is weaker. By combining the refined two-index entropy Sq,δ with scaling exponent h(δ), this paper analyzes the complexities of simulation series and classifies several financial markets in various regions of the world effectively.

Probability distribution of the entanglement across a cut at an infinite-randomness fixed point

NASA Astrophysics Data System (ADS)

Devakul, Trithep; Majumdar, Satya N.; Huse, David A.

2017-03-01

We calculate the probability distribution of entanglement entropy S across a cut of a finite one-dimensional spin chain of length L at an infinite-randomness fixed point using Fisher's strong randomness renormalization group (RG). Using the random transverse-field Ising model as an example, the distribution is shown to take the form p (S |L ) ˜L-ψ (k ) , where k ≡S /ln[L /L0] , the large deviation function ψ (k ) is found explicitly, and L0 is a nonuniversal microscopic length. We discuss the implications of such a distribution on numerical techniques that rely on entanglement, such as matrix-product-state-based techniques. Our results are verified with numerical RG simulations, as well as the actual entanglement entropy distribution for the random transverse-field Ising model which we calculate for large L via a mapping to Majorana fermions.

Entropy production during an isothermal phase transition in the early universe

NASA Astrophysics Data System (ADS)

Kaempfer, B.

The analytical model of Lodenquai and Dixit (1983) and of Bonometto and Matarrese (1983) of an isothermal era in the early universe is extended here to arbitrary temperatures. It is found that a sufficiently large supercooling gives rise to a large entropy production which may significantly dilute the primordial monopole or baryon to entropy ratio. Whether such large supercooling can be achieved depends on the characteristics of the nucleation process.

Some New Properties of Quantum Correlations

NASA Astrophysics Data System (ADS)

Liu, Feng; Li, Fei; Wei, Yunxia

2017-02-01

Quantum coherence measures the correlation between different measurement results in a single-system, while entanglement and quantum discord measure the correlation among different subsystems in a multipartite system. In this paper, we focus on the relative entropy form of them, and obtain three new properties of them as follows: 1) General forms of maximally coherent states for the relative entropy coherence, 2) Linear monogamy of the relative entropy entanglement, and 3) Subadditivity of quantum discord. Here, the linear monogamy is defined as there is a small constant as the upper bound on the sum of the relative entropy entanglement in subsystems.

Giant onsite electronic entropy enhances the performance of ceria for water splitting

DOE PAGES

Naghavi, S. Shahab; Emery, Antoine A.; Hansen, Heine A.; ...

2017-08-18

Previous studies have shown that a large solid-state entropy of reduction increases the thermodynamic efficiency of metal oxides, such as ceria, for two-step thermochemical water splitting cycles. In this context, the configurational entropy arising from oxygen off-stoichiometry in the oxide, has been the focus of most previous work. Here we report a different source of entropy, the onsite electronic configurational entropy, arising from coupling between orbital and spin angular momenta in lanthanide f orbitals. We find that onsite electronic configurational entropy is sizable in all lanthanides, and reaches a maximum value of ≈4.7 k B per oxygen vacancy for Cemore » 4+/Ce 3+ reduction. This unique and large positive entropy source in ceria explains its excellent performance for high-temperature catalytic redox reactions such as water splitting. Our calculations also show that terbium dioxide has a high electronic entropy and thus could also be a potential candidate for solar thermochemical reactions.« less

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

Naghavi, S. Shahab; Emery, Antoine A.; Hansen, Heine A.

Previous studies have shown that a large solid-state entropy of reduction increases the thermodynamic efficiency of metal oxides, such as ceria, for two-step thermochemical water splitting cycles. In this context, the configurational entropy arising from oxygen off-stoichiometry in the oxide, has been the focus of most previous work. Here we report a different source of entropy, the onsite electronic configurational entropy, arising from coupling between orbital and spin angular momenta in lanthanide f orbitals. We find that onsite electronic configurational entropy is sizable in all lanthanides, and reaches a maximum value of ≈4.7 k B per oxygen vacancy for Cemore » 4+/Ce 3+ reduction. This unique and large positive entropy source in ceria explains its excellent performance for high-temperature catalytic redox reactions such as water splitting. Our calculations also show that terbium dioxide has a high electronic entropy and thus could also be a potential candidate for solar thermochemical reactions.« less

Dissimilarities of reduced density matrices and eigenstate thermalization hypothesis

NASA Astrophysics Data System (ADS)

He, Song; Lin, Feng-Li; Zhang, Jia-ju

2017-12-01

We calculate various quantities that characterize the dissimilarity of reduced density matrices for a short interval of length ℓ in a two-dimensional (2D) large central charge conformal field theory (CFT). These quantities include the Rényi entropy, entanglement entropy, relative entropy, Jensen-Shannon divergence, as well as the Schatten 2-norm and 4-norm. We adopt the method of operator product expansion of twist operators, and calculate the short interval expansion of these quantities up to order of ℓ9 for the contributions from the vacuum conformal family. The formal forms of these dissimilarity measures and the derived Fisher information metric from contributions of general operators are also given. As an application of the results, we use these dissimilarity measures to compare the excited and thermal states, and examine the eigenstate thermalization hypothesis (ETH) by showing how they behave in high temperature limit. This would help to understand how ETH in 2D CFT can be defined more precisely. We discuss the possibility that all the dissimilarity measures considered here vanish when comparing the reduced density matrices of an excited state and a generalized Gibbs ensemble thermal state. We also discuss ETH for a microcanonical ensemble thermal state in a 2D large central charge CFT, and find that it is approximately satisfied for a small subsystem and violated for a large subsystem.

Entropy change of biological dynamics in COPD

PubMed Central

Cao, Zhixin; Sun, Baoqing; Lo, Iek Long; Liu, Tzu-Ming; Zheng, Jun; Sun, Shixue; Shi, Yan; Zhang, Xiaohua Douglas

2017-01-01

In this century, the rapid development of large data storage technologies, mobile network technology, and portable medical devices makes it possible to measure, record, store, and track analysis of large amount of data in human physiological signals. Entropy is a key metric for quantifying the irregularity contained in physiological signals. In this review, we focus on how entropy changes in various physiological signals in COPD. Our review concludes that the entropy change relies on the types of physiological signals under investigation. For major physiological signals related to respiratory diseases, such as airflow, heart rate variability, and gait variability, the entropy of a patient with COPD is lower than that of a healthy person. However, in case of hormone secretion and respiratory sound, the entropy of a patient is higher than that of a healthy person. For mechanomyogram signal, the entropy increases with the increased severity of COPD. This result should give valuable guidance for the use of entropy for physiological signals measured by wearable medical device as well as for further research on entropy in COPD. PMID:29066881

Credit Risk Evaluation of Large Power Consumers Considering Power Market Transaction

NASA Astrophysics Data System (ADS)

Fulin, Li; Erfeng, Xu; ke, Sun; Dunnan, Liu; Shuyi, Shen

2018-03-01

Large power users will participate in power market in various forms after power system reform. Meanwhile, great importance has always attached to the construction of the credit system in power industry. Due to the difference between the awareness of performance and the ability to perform, credit risk of power customer will emerge accordingly. Therefore, it is critical to evaluate credit risk of large power customers in the new situation of power market. Firstly, this paper constructs index system of credit risk of large power customers, and establishes evaluation model of interval number and AHP-entropy weight method.

Foreign exchange rate entropy evolution during financial crises

NASA Astrophysics Data System (ADS)

Stosic, Darko; Stosic, Dusan; Ludermir, Teresa; de Oliveira, Wilson; Stosic, Tatijana

2016-05-01

This paper examines the effects of financial crises on foreign exchange (FX) markets, where entropy evolution is measured for different exchange rates, using the time-dependent block entropy method. Empirical results suggest that financial crises are associated with significant increase of exchange rate entropy, reflecting instability in FX market dynamics. In accordance with phenomenological expectations, it is found that FX markets with large liquidity and large trading volume are more inert - they recover quicker from a crisis than markets with small liquidity and small trading volume. Moreover, our numerical analysis shows that periods of economic uncertainty are preceded by periods of low entropy values, which may serve as a tool for anticipating the onset of financial crises.

Quantile based Tsallis entropy in residual lifetime

NASA Astrophysics Data System (ADS)

Khammar, A. H.; Jahanshahi, S. M. A.

2018-02-01

Tsallis entropy is a generalization of type α of the Shannon entropy, that is a nonadditive entropy unlike the Shannon entropy. Shannon entropy may be negative for some distributions, but Tsallis entropy can always be made nonnegative by choosing appropriate value of α. In this paper, we derive the quantile form of this nonadditive's entropy function in the residual lifetime, namely the residual quantile Tsallis entropy (RQTE) and get the bounds for it, depending on the Renyi's residual quantile entropy. Also, we obtain relationship between RQTE and concept of proportional hazards model in the quantile setup. Based on the new measure, we propose a stochastic order and aging classes, and study its properties. Finally, we prove characterizations theorems for some well known lifetime distributions. It is shown that RQTE uniquely determines the parent distribution unlike the residual Tsallis entropy.

Shakespeare and other English Renaissance authors as characterized by Information Theory complexity quantifiers

NASA Astrophysics Data System (ADS)

Rosso, Osvaldo A.; Craig, Hugh; Moscato, Pablo

2009-03-01

We introduce novel Information Theory quantifiers in a computational linguistic study that involves a large corpus of English Renaissance literature. The 185 texts studied (136 plays and 49 poems in total), with first editions that range from 1580 to 1640, form a representative set of its period. Our data set includes 30 texts unquestionably attributed to Shakespeare; in addition we also included A Lover’s Complaint, a poem which generally appears in Shakespeare collected editions but whose authorship is currently in dispute. Our statistical complexity quantifiers combine the power of Jensen-Shannon’s divergence with the entropy variations as computed from a probability distribution function of the observed word use frequencies. Our results show, among other things, that for a given entropy poems display higher complexity than plays, that Shakespeare’s work falls into two distinct clusters in entropy, and that his work is remarkable for its homogeneity and for its closeness to overall means.

Permutation entropy and statistical complexity analysis of turbulence in laboratory plasmas and the solar wind.

PubMed

Weck, P J; Schaffner, D A; Brown, M R; Wicks, R T

2015-02-01

The Bandt-Pompe permutation entropy and the Jensen-Shannon statistical complexity are used to analyze fluctuating time series of three different turbulent plasmas: the magnetohydrodynamic (MHD) turbulence in the plasma wind tunnel of the Swarthmore Spheromak Experiment (SSX), drift-wave turbulence of ion saturation current fluctuations in the edge of the Large Plasma Device (LAPD), and fully developed turbulent magnetic fluctuations of the solar wind taken from the Wind spacecraft. The entropy and complexity values are presented as coordinates on the CH plane for comparison among the different plasma environments and other fluctuation models. The solar wind is found to have the highest permutation entropy and lowest statistical complexity of the three data sets analyzed. Both laboratory data sets have larger values of statistical complexity, suggesting that these systems have fewer degrees of freedom in their fluctuations, with SSX magnetic fluctuations having slightly less complexity than the LAPD edge I(sat). The CH plane coordinates are compared to the shape and distribution of a spectral decomposition of the wave forms. These results suggest that fully developed turbulence (solar wind) occupies the lower-right region of the CH plane, and that other plasma systems considered to be turbulent have less permutation entropy and more statistical complexity. This paper presents use of this statistical analysis tool on solar wind plasma, as well as on an MHD turbulent experimental plasma.

Holographic calculation for large interval Rényi entropy at high temperature

NASA Astrophysics Data System (ADS)

Chen, Bin; Wu, Jie-qiang

2015-11-01

In this paper, we study the holographic Rényi entropy of a large interval on a circle at high temperature for the two-dimensional conformal field theory (CFT) dual to pure AdS3 gravity. In the field theory, the Rényi entropy is encoded in the CFT partition function on n -sheeted torus connected with each other by a large branch cut. As proposed by Chen and Wu [Large interval limit of Rényi entropy at high temperature, arXiv:1412.0763], the effective way to read the entropy in the large interval limit is to insert a complete set of state bases of the twist sector at the branch cut. Then the calculation transforms into an expansion of four-point functions in the twist sector with respect to e-2/π T R n . By using the operator product expansion of the twist operators at the branch points, we read the first few terms of the Rényi entropy, including the leading and next-to-leading contributions in the large central charge limit. Moreover, we show that the leading contribution is actually captured by the twist vacuum module. In this case by the Ward identity the four-point functions can be derived from the correlation function of four twist operators, which is related to double interval entanglement entropy. Holographically, we apply the recipe in [T. Faulkner, The entanglement Rényi entropies of disjoint intervals in AdS/CFT, arXiv:1303.7221] and [T. Barrella et al., Holographic entanglement beyond classical gravity, J. High Energy Phys. 09 (2013) 109] to compute the classical Rényi entropy and its one-loop quantum correction, after imposing a new set of monodromy conditions. The holographic classical result matches exactly with the leading contribution in the field theory up to e-4 π T R and l6, while the holographical one-loop contribution is in exact agreement with next-to-leading results in field theory up to e-6/π T R n and l4 as well.

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

NASA Astrophysics Data System (ADS)

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.

Tachyon condensation and black hole entropy.

PubMed

Dabholkar, Atish

2002-03-04

String propagation on a cone with deficit angle 2pi(1-1 / N) is considered for the purpose of computing the entropy of a large mass black hole. The entropy computed using the recent results on condensation of twisted-sector tachyons in this theory is found to be in precise agreement with the Bekenstein-Hawking entropy.

Large Eddy Simulation of Entropy Generation in a Turbulent Mixing Layer

NASA Astrophysics Data System (ADS)

Sheikhi, Reza H.; Safari, Mehdi; Hadi, Fatemeh

2013-11-01

Entropy transport equation is considered in large eddy simulation (LES) of turbulent flows. The irreversible entropy generation in this equation provides a more general description of subgrid scale (SGS) dissipation due to heat conduction, mass diffusion and viscosity effects. A new methodology is developed, termed the entropy filtered density function (En-FDF), to account for all individual entropy generation effects in turbulent flows. The En-FDF represents the joint probability density function of entropy, frequency, velocity and scalar fields within the SGS. An exact transport equation is developed for the En-FDF, which is modeled by a system of stochastic differential equations, incorporating the second law of thermodynamics. The modeled En-FDF transport equation is solved by a Lagrangian Monte Carlo method. The methodology is employed to simulate a turbulent mixing layer involving transport of passive scalars and entropy. Various modes of entropy generation are obtained from the En-FDF and analyzed. Predictions are assessed against data generated by direct numerical simulation (DNS). The En-FDF predictions are in good agreements with the DNS data.

All the entropies on the light-cone

NASA Astrophysics Data System (ADS)

Casini, Horacio; Testé, Eduardo; Torroba, Gonzalo

2018-05-01

We determine the explicit universal form of the entanglement and Renyi entropies, for regions with arbitrary boundary on a null plane or the light-cone. All the entropies are shown to saturate the strong subadditive inequality. This Renyi Markov property implies that the vacuum behaves like a product state. For the null plane, our analysis applies to general quantum field theories, and we show that the entropies do not depend on the region. For the light-cone, our approach is restricted to conformal field theories. In this case, the construction of the entropies is related to dilaton effective actions in two less dimensions. In particular, the universal logarithmic term in the entanglement entropy arises from a Wess-Zumino anomaly action. We also consider these properties in theories with holographic duals, for which we construct the minimal area surfaces for arbitrary shapes on the light-cone. We recover the Markov property and the universal form of the entropy, and argue that these properties continue to hold upon including stringy and quantum corrections. We end with some remarks on the recently proved entropic a-theorem in four spacetime dimensions.

Germinal center texture entropy as possible indicator of humoral immune response: immunophysiology viewpoint.

PubMed

Pantic, Igor; Pantic, Senka

2012-10-01

In this article, we present the results indicating that spleen germinal center (GC) texture entropy determined by gray-level co-occurrence matrix (GLCM) method is related to humoral immune response. Spleen tissue was obtained from eight outbred male short-haired guinea pigs previously immunized by sheep red blood cells (SRBC). A total of 312 images from 39 germinal centers (156 GC light zone images and 156 GC dark zone images) were acquired and analyzed by GLCM method. Angular second moment, contrast, correlation, entropy, and inverse difference moment were calculated for each image. Humoral immune response to SRBC was measured using T cell-dependent antibody response (TDAR) assay. Statistically highly significant negative correlation was detected between light zone entropy and the number of TDAR plaque-forming cells (r (s) = -0.86, p < 0.01). The entropy decreased as the plaque-forming cells increased and vice versa. A statistically significant negative correlation was also detected between dark zone entropy values and the number of plaque-forming cells (r (s) = -0.69, p < 0.05). Germinal center texture entropy may be a powerful indicator of humoral immune response. This study is one of the first to point out the potential scientific value of GLCM image texture analysis in lymphoid tissue cytoarchitecture evaluation. Lymphoid tissue texture analysis could become an important and affordable addition to the conventional immunophysiology techniques.

An Equation for Moist Entropy in a Precipitating and Icy Atmosphere

NASA Technical Reports Server (NTRS)

Tao, Wei-Kuo; Simpson, Joanne; Zeng, Xiping

2003-01-01

Moist entropy is nearly conserved in adiabatic motion. It is redistributed rather than created by moist convection. Thus moist entropy and its equation, as a healthy direction, can be used to construct analytical and numerical models for the interaction between tropical convective clouds and large-scale circulations. Hence, an accurate equation of moist entropy is needed for the analysis and modeling of atmospheric convective clouds. On the basis of the consistency between the energy and the entropy equations, a complete equation of moist entropy is derived from the energy equation. The equation expresses explicitly the internal and external sources of moist entropy, including those in relation to the microphysics of clouds and precipitation. In addition, an accurate formula for the surface flux of moist entropy from the underlying surface into the air above is derived. Because moist entropy deals "easily" with the transition among three water phases, it will be used as a prognostic variable in the next generation of cloud-resolving models (e. g. a global cloud-resolving model) for low computational noise. Its equation that is derived in this paper is accurate and complete, providing a theoretical basis for using moist entropy as a prognostic variable in the long-term modeling of clouds and large-scale circulations.

The large deviation function for entropy production: the optimal trajectory and the role of fluctuations

NASA Astrophysics Data System (ADS)

Speck, Thomas; Engel, Andreas; Seifert, Udo

2012-12-01

We study the large deviation function for the entropy production rate in two driven one-dimensional systems: the asymmetric random walk on a discrete lattice and Brownian motion in a continuous periodic potential. We compare two approaches: using the Donsker-Varadhan theory and using the Freidlin-Wentzell theory. We show that the wings of the large deviation function are dominated by a single optimal trajectory: either in the forward direction (positive rate) or in the backward direction (negative rate). The joining of the two branches at zero entropy production implies a non-differentiability and thus the appearance of a ‘kink’. However, around zero entropy production, many trajectories contribute and thus the ‘kink’ is smeared out.

15N backbone dynamics of the S-peptide from ribonuclease A in its free and S-protein bound forms: toward a site-specific analysis of entropy changes upon folding.

PubMed Central

Alexandrescu, A. T.; Rathgeb-Szabo, K.; Rumpel, K.; Jahnke, W.; Schulthess, T.; Kammerer, R. A.

1998-01-01

Backbone 15N relaxation parameters (R1, R2, 1H-15N NOE) have been measured for a 22-residue recombinant variant of the S-peptide in its free and S-protein bound forms. NMR relaxation data were analyzed using the "model-free" approach (Lipari & Szabo, 1982). Order parameters obtained from "model-free" simulations were used to calculate 1H-15N bond vector entropies using a recently described method (Yang & Kay, 1996), in which the form of the probability density function for bond vector fluctuations is derived from a diffusion-in-a-cone motional model. The average change in 1H-15N bond vector entropies for residues T3-S15, which become ordered upon binding of the S-peptide to the S-protein, is -12.6+/-1.4 J/mol.residue.K. 15N relaxation data suggest a gradient of decreasing entropy values moving from the termini toward the center of the free peptide. The difference between the entropies of the terminal and central residues is about -12 J/mol residue K, a value comparable to that of the average entropy change per residue upon complex formation. Similar entropy gradients are evident in NMR relaxation studies of other denatured proteins. Taken together, these observations suggest denatured proteins may contain entropic contributions from non-local interactions. Consequently, calculations that model the entropy of a residue in a denatured protein as that of a residue in a di- or tri-peptide, might over-estimate the magnitude of entropy changes upon folding. PMID:9521116

Thermodynamic and Differential Entropy under a Change of Variables

PubMed Central

Hnizdo, Vladimir; Gilson, Michael K.

2013-01-01

The differential Shannon entropy of information theory can change under a change of variables (coordinates), but the thermodynamic entropy of a physical system must be invariant under such a change. This difference is puzzling, because the Shannon and Gibbs entropies have the same functional form. We show that a canonical change of variables can, indeed, alter the spatial component of the thermodynamic entropy just as it alters the differential Shannon entropy. However, there is also a momentum part of the entropy, which turns out to undergo an equal and opposite change when the coordinates are transformed, so that the total thermodynamic entropy remains invariant. We furthermore show how one may correctly write the change in total entropy for an isothermal physical process in any set of spatial coordinates. PMID:24436633

Comment on "Route from discreteness to the continuum for the Tsallis q -entropy"

NASA Astrophysics Data System (ADS)

Ou, Congjie; Abe, Sumiyoshi

2018-06-01

Several years ago, it had been discussed that nonlogarithmic entropies, such as the Tsallis q -entropy cannot be applied to systems with continuous variables. Now, in their recent paper [Phys. Rev. E 97, 012104 (2018), 10.1103/PhysRevE.97.012104], Oikonomou and Bagci have modified the form of the q -entropy for discrete variables in such a way that its continuum limit exists. Here, it is shown that this modification violates the expandability property of entropy, and their work is actually supporting evidence for the absence of the q -entropy for systems with continuous variables.

An entropy-based statistic for genomewide association studies.

PubMed

Zhao, Jinying; Boerwinkle, Eric; Xiong, Momiao

2005-07-01

Efficient genotyping methods and the availability of a large collection of single-nucleotide polymorphisms provide valuable tools for genetic studies of human disease. The standard chi2 statistic for case-control studies, which uses a linear function of allele frequencies, has limited power when the number of marker loci is large. We introduce a novel test statistic for genetic association studies that uses Shannon entropy and a nonlinear function of allele frequencies to amplify the differences in allele and haplotype frequencies to maintain statistical power with large numbers of marker loci. We investigate the relationship between the entropy-based test statistic and the standard chi2 statistic and show that, in most cases, the power of the entropy-based statistic is greater than that of the standard chi2 statistic. The distribution of the entropy-based statistic and the type I error rates are validated using simulation studies. Finally, we apply the new entropy-based test statistic to two real data sets, one for the COMT gene and schizophrenia and one for the MMP-2 gene and esophageal carcinoma, to evaluate the performance of the new method for genetic association studies. The results show that the entropy-based statistic obtained smaller P values than did the standard chi2 statistic.

Time-dependent entropy evolution in microscopic and macroscopic electromagnetic relaxation

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

Baker-Jarvis, James

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 tomore » 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.« less

Generating intrinsically disordered protein conformational ensembles from a Markov chain

NASA Astrophysics Data System (ADS)

Cukier, Robert I.

2018-03-01

Intrinsically disordered proteins (IDPs) sample a diverse conformational space. They are important to signaling and regulatory pathways in cells. An entropy penalty must be payed when an IDP becomes ordered upon interaction with another protein or a ligand. Thus, the degree of conformational disorder of an IDP is of interest. We create a dichotomic Markov model that can explore entropic features of an IDP. The Markov condition introduces local (neighbor residues in a protein sequence) rotamer dependences that arise from van der Waals and other chemical constraints. A protein sequence of length N is characterized by its (information) entropy and mutual information, MIMC, the latter providing a measure of the dependence among the random variables describing the rotamer probabilities of the residues that comprise the sequence. For a Markov chain, the MIMC is proportional to the pair mutual information MI which depends on the singlet and pair probabilities of neighbor residue rotamer sampling. All 2N sequence states are generated, along with their probabilities, and contrasted with the probabilities under the assumption of independent residues. An efficient method to generate realizations of the chain is also provided. The chain entropy, MIMC, and state probabilities provide the ingredients to distinguish different scenarios using the terminologies: MoRF (molecular recognition feature), not-MoRF, and not-IDP. A MoRF corresponds to large entropy and large MIMC (strong dependence among the residues' rotamer sampling), a not-MoRF corresponds to large entropy but small MIMC, and not-IDP corresponds to low entropy irrespective of the MIMC. We show that MorFs are most appropriate as descriptors of IDPs. They provide a reasonable number of high-population states that reflect the dependences between neighbor residues, thus classifying them as IDPs, yet without very large entropy that might lead to a too high entropy penalty.

Nonadditive entropies yield probability distributions with biases not warranted by the data.

PubMed

Pressé, Steve; Ghosh, Kingshuk; Lee, Julian; Dill, Ken A

2013-11-01

Different quantities that go by the name of entropy are used in variational principles to infer probability distributions from limited data. Shore and Johnson showed that maximizing the Boltzmann-Gibbs form of the entropy ensures that probability distributions inferred satisfy the multiplication rule of probability for independent events in the absence of data coupling such events. Other types of entropies that violate the Shore and Johnson axioms, including nonadditive entropies such as the Tsallis entropy, violate this basic consistency requirement. Here we use the axiomatic framework of Shore and Johnson to show how such nonadditive entropy functions generate biases in probability distributions that are not warranted by the underlying data.

A slow atomic diffusion process in high-entropy glass-forming metallic melts

NASA Astrophysics Data System (ADS)

Chen, Changjiu; Wong, Kaikin; Krishnan, Rithin P.; Embs, Jan P.; Chathoth, Suresh M.

2018-04-01

Quasi-elastic neutron scattering has been used to study atomic relaxation processes in high-entropy glass-forming metallic melts with different glass-forming ability (GFA). The momentum transfer dependence of mean relaxation time shows a highly collective atomic transport process in the alloy melts with the highest and lowest GFA. However, a jump diffusion process is the long-range atomic transport process in the intermediate GFA alloy melt. Nevertheless, atomic mobility close to the melting temperature of these alloy melts is quite similar, and the temperature dependence of the diffusion coefficient exhibits a non-Arrhenius behavior. The atomic mobility in these high-entropy melts is much slower than that of the best glass-forming melts at their respective melting temperatures.

Statistical theory on the analytical form of cloud particle size distributions

NASA Astrophysics Data System (ADS)

Wu, Wei; McFarquhar, Greg

2017-11-01

Several analytical forms of cloud particle size distributions (PSDs) have been used in numerical modeling and remote sensing retrieval studies of clouds and precipitation, including exponential, gamma, lognormal, and Weibull distributions. However, there is no satisfying physical explanation as to why certain distribution forms preferentially occur instead of others. Theoretically, the analytical form of a PSD can be derived by directly solving the general dynamic equation, but no analytical solutions have been found yet. Instead of using a process level approach, the use of the principle of maximum entropy (MaxEnt) for determining the analytical form of PSDs from the perspective of system is examined here. Here, the issue of variability under coordinate transformations that arises using the Gibbs/Shannon definition of entropy is identified, and the use of the concept of relative entropy to avoid these problems is discussed. Focusing on cloud physics, the four-parameter generalized gamma distribution is proposed as the analytical form of a PSD using the principle of maximum (relative) entropy with assumptions on power law relations between state variables, scale invariance and a further constraint on the expectation of one state variable (e.g. bulk water mass). DOE ASR.

Exact analytical thermodynamic expressions for a Brownian heat engine

NASA Astrophysics Data System (ADS)

Taye, Mesfin Asfaw

2015-09-01

The nonequilibrium thermodynamics feature of a Brownian motor operating between two different heat baths is explored as a function of time t . Using the Gibbs entropy and Schnakenberg microscopic stochastic approach, we find exact closed form expressions for the free energy, the rate of entropy production, and the rate of entropy flow from the system to the outside. We show that when the system is out of equilibrium, it constantly produces entropy and at the same time extracts entropy out of the system. Its entropy production and extraction rates decrease in time and saturate to a constant value. In the long time limit, the rate of entropy production balances the rate of entropy extraction, and at equilibrium both entropy production and extraction rates become zero. Furthermore, via the present model, many thermodynamic theories can be checked.

Exact analytical thermodynamic expressions for a Brownian heat engine.

PubMed

Taye, Mesfin Asfaw

2015-09-01

The nonequilibrium thermodynamics feature of a Brownian motor operating between two different heat baths is explored as a function of time t. Using the Gibbs entropy and Schnakenberg microscopic stochastic approach, we find exact closed form expressions for the free energy, the rate of entropy production, and the rate of entropy flow from the system to the outside. We show that when the system is out of equilibrium, it constantly produces entropy and at the same time extracts entropy out of the system. Its entropy production and extraction rates decrease in time and saturate to a constant value. In the long time limit, the rate of entropy production balances the rate of entropy extraction, and at equilibrium both entropy production and extraction rates become zero. Furthermore, via the present model, many thermodynamic theories can be checked.

Origins of chemoreceptor curvature sorting in Escherichia coli

PubMed Central

Draper, Will; Liphardt, Jan

2017-01-01

Bacterial chemoreceptors organize into large clusters at the cell poles. Despite a wealth of structural and biochemical information on the system's components, it is not clear how chemoreceptor clusters are reliably targeted to the cell pole. Here, we quantify the curvature-dependent localization of chemoreceptors in live cells by artificially deforming growing cells of Escherichia coli in curved agar microchambers, and find that chemoreceptor cluster localization is highly sensitive to membrane curvature. Through analysis of multiple mutants, we conclude that curvature sensitivity is intrinsic to chemoreceptor trimers-of-dimers, and results from conformational entropy within the trimer-of-dimers geometry. We use the principles of the conformational entropy model to engineer curvature sensitivity into a series of multi-component synthetic protein complexes. When expressed in E. coli, the synthetic complexes form large polar clusters, and a complex with inverted geometry avoids the cell poles. This demonstrates the successful rational design of both polar and anti-polar clustering, and provides a synthetic platform on which to build new systems. PMID:28322223

Renormalization of entanglement entropy from topological terms

NASA Astrophysics Data System (ADS)

Anastasiou, Giorgos; Araya, Ignacio J.; Olea, Rodrigo

2018-05-01

We propose a renormalization scheme for entanglement entropy of three-dimensional CFTs with a four-dimensional asymptotically AdS gravity dual in the context of the gauge/gravity correspondence. The procedure consists in adding the Chern form as a boundary term to the area functional of the Ryu-Takayanagi minimal surface. We provide an explicit prescription for the renormalized entanglement entropy, which is derived via the replica trick. This is achieved by considering a Euclidean gravitational action renormalized by the addition of the Chern form at the spacetime boundary, evaluated in the conically-singular replica manifold. We show that the addition of this boundary term cancels the divergent part of the entanglement entropy, recovering the results obtained by Taylor and Woodhead. We comment on how this prescription for renormalizing the entanglement entropy is in line with the general program of topological renormalization in asymptotically AdS gravity.

Generalized permutation entropy analysis based on the two-index entropic form S q , δ

NASA Astrophysics Data System (ADS)

Xu, Mengjia; Shang, Pengjian

2015-05-01

Permutation entropy (PE) is a novel measure to quantify the complexity of nonlinear time series. In this paper, we propose a generalized permutation entropy ( P E q , δ ) based on the recently postulated entropic form, S q , δ , which was proposed as an unification of the well-known Sq of nonextensive-statistical mechanics and S δ , a possibly appropriate candidate for the black-hole entropy. We find that P E q , δ with appropriate parameters can amplify minor changes and trends of complexities in comparison to PE. Experiments with this generalized permutation entropy method are performed with both synthetic and stock data showing its power. Results show that P E q , δ is an exponential function of q and the power ( k ( δ ) ) is a constant if δ is determined. Some discussions about k ( δ ) are provided. Besides, we also find some interesting results about power law.

High Entropy Alloys: Criteria for Stable Structure

NASA Astrophysics Data System (ADS)

Tripathy, Snehashish; Gupta, Gaurav; Chowdhury, Sandip Ghosh

2018-01-01

An effort has been made to reassess the phase predicting capability of various thermodynamic and topological parameters across a wide range of HEA systems. These parameters are valence electron concentration, atomic mismatch ( δ), electronegativity difference (Δ χ), mixing entropy (Δ S mix), entropy of fusion (Δ S f), and mismatch entropy ( S σ ). In continuation of that, two new parameters (a) Modified Darken-Gurry parameter ( A = Sσ * χ) and (b) Modified Mismatch Entropy parameter ( B = δ* Sσ) have been designed to predict the stable crystal structure that would form in the HEA systems considered for assessment.

Analysis of the GRNs Inference by Using Tsallis Entropy and a Feature Selection Approach

NASA Astrophysics Data System (ADS)

Lopes, Fabrício M.; de Oliveira, Evaldo A.; Cesar, Roberto M.

An important problem in the bioinformatics field is to understand how genes are regulated and interact through gene networks. This knowledge can be helpful for many applications, such as disease treatment design and drugs creation purposes. For this reason, it is very important to uncover the functional relationship among genes and then to construct the gene regulatory network (GRN) from temporal expression data. However, this task usually involves data with a large number of variables and small number of observations. In this way, there is a strong motivation to use pattern recognition and dimensionality reduction approaches. In particular, feature selection is specially important in order to select the most important predictor genes that can explain some phenomena associated with the target genes. This work presents a first study about the sensibility of entropy methods regarding the entropy functional form, applied to the problem of topology recovery of GRNs. The generalized entropy proposed by Tsallis is used to study this sensibility. The inference process is based on a feature selection approach, which is applied to simulated temporal expression data generated by an artificial gene network (AGN) model. The inferred GRNs are validated in terms of global network measures. Some interesting conclusions can be drawn from the experimental results, as reported for the first time in the present paper.

A mechanism producing power law etc. distributions

NASA Astrophysics Data System (ADS)

Li, Heling; Shen, Hongjun; Yang, Bin

2017-07-01

Power law distribution is playing an increasingly important role in the complex system study. Based on the insolvability of complex systems, the idea of incomplete statistics is utilized and expanded, three different exponential factors are introduced in equations about the normalization condition, statistical average and Shannon entropy, with probability distribution function deduced about exponential function, power function and the product form between power function and exponential function derived from Shannon entropy and maximal entropy principle. So it is shown that maximum entropy principle can totally replace equal probability hypothesis. Owing to the fact that power and probability distribution in the product form between power function and exponential function, which cannot be derived via equal probability hypothesis, can be derived by the aid of maximal entropy principle, it also can be concluded that maximal entropy principle is a basic principle which embodies concepts more extensively and reveals basic principles on motion laws of objects more fundamentally. At the same time, this principle also reveals the intrinsic link between Nature and different objects in human society and principles complied by all.

Wavelet entropy characterization of elevated intracranial pressure.

PubMed

Xu, Peng; Scalzo, Fabien; Bergsneider, Marvin; Vespa, Paul; Chad, Miller; Hu, Xiao

2008-01-01

Intracranial Hypertension (ICH) often occurs for those patients with traumatic brain injury (TBI), stroke, tumor, etc. Pathology of ICH is still controversial. In this work, we used wavelet entropy and relative wavelet entropy to study the difference existed between normal and hypertension states of ICP for the first time. The wavelet entropy revealed the similar findings as the approximation entropy that entropy during ICH state is smaller than that in normal state. Moreover, with wavelet entropy, we can see that ICH state has the more focused energy in the low wavelet frequency band (0-3.1 Hz) than the normal state. The relative wavelet entropy shows that the energy distribution in the wavelet bands between these two states is actually different. Based on these results, we suggest that ICH may be formed by the re-allocation of oscillation energy within brain.

Thermodynamic Basis of Selectivity in the Interactions of Tissue Inhibitors of Metalloproteinases N-domains with Matrix Metalloproteinases-1, -3, and -14*

PubMed Central

Zou, Haiyin; Wu, Ying

2016-01-01

The four tissue inhibitors of metalloproteinases (TIMPs) are potent inhibitors of the many matrixins (MMPs), except that TIMP1 weakly inhibits some MMPs, including MMP14. The broad-spectrum inhibition of MMPs by TIMPs and their N-domains (NTIMPs) is consistent with the previous isothermal titration calorimetric finding that their interactions are entropy-driven but differ in contributions from solvent and conformational entropy (ΔSsolv, ΔSconf), estimated using heat capacity changes (ΔCp). Selective engineered NTIMPs have potential applications for treating MMP-related diseases, including cancer and cardiomyopathy. Here we report isothermal titration calorimetric studies of the effects of selectivity-modifying mutations in NTIMP1 and NTIMP2 on the thermodynamics of their interactions with MMP1, MMP3, and MMP14. The weak inhibition of MMP14 by NTIMP1 reflects a large conformational entropy penalty for binding. The T98L mutation, peripheral to the NTIMP1 reactive site, enhances binding by increasing ΔSsolv but also reduces ΔSconf. However, the same mutation increases NTIMP1 binding to MMP3 in an interaction that has an unusual positive ΔCp. This indicates a decrease in solvent entropy compensated by increased conformational entropy, possibly reflecting interactions involving alternative conformers. The NTIMP2 mutant, S2D/S4A is a selective MMP1 inhibitor through electrostatic effects of a unique MMP-1 arginine. Asp-2 increases reactive site polarity, reducing ΔCp, but increases conformational entropy to maintain strong binding to MMP1. There is a strong negative correlation between ΔSsolv and ΔSconf for all characterized interactions, but the data for each MMP have characteristic ranges, reflecting intrinsic differences in the structures and dynamics of their free and inhibitor-bound forms. PMID:27033700

The Entropy of Non-Ergodic Complex Systems — a Derivation from First Principles

NASA Astrophysics Data System (ADS)

Thurner, Stefan; Hanel, Rudolf

In information theory the 4 Shannon-Khinchin1,2 (SK) axioms determine Boltzmann Gibbs entropy, S -∑i pilog pi, as the unique entropy. Physics is different from information in the sense that physical systems can be non-ergodic or non-Markovian. To characterize such strongly interacting, statistical systems - complex systems in particular - within a thermodynamical framework it might be necessary to introduce generalized entropies. A series of such entropies have been proposed in the past decades. Until now the understanding of their fundamental origin and their deeper relations to complex systems remains unclear. To clarify the situation we note that non-ergodicity explicitly violates the fourth SK axiom. We show that by relaxing this axiom the entropy generalizes to, S ∑i Γ(d + 1, 1 - c log pi), where Γ is the incomplete Gamma function, and c and d are scaling exponents. All recently proposed entropies compatible with the first 3 SK axioms appear to be special cases. We prove that each statistical system is uniquely characterized by the pair of the two scaling exponents (c, d), which defines equivalence classes for all systems. The corresponding distribution functions are special forms of Lambert-W exponentials containing, as special cases, Boltzmann, stretched exponential and Tsallis distributions (power-laws) - all widely abundant in nature. This derivation is the first ab initio justification for generalized entropies. We next show how the phasespace volume of a system is related to its generalized entropy, and provide a concise criterion when it is not of Boltzmann-Gibbs type but assumes a generalized form. We show that generalized entropies only become relevant when the dynamically (statistically) relevant fraction of degrees of freedom in a system vanishes in the thermodynamic limit. These are systems where the bulk of the degrees of freedom is frozen. Systems governed by generalized entropies are therefore systems whose phasespace volume effectively collapses to a lower-dimensional 'surface'. We explicitly illustrate the situation for accelerating random walks, and a spin system on a constant-conectancy network. We argue that generalized entropies should be relevant for self-organized critical systems such as sand piles, for spin systems which form meta-structures such as vortices, domains, instantons, etc., and for problems associated with anomalous diffusion.

Supersymmetric spin chains with nonmonotonic dispersion relation: Criticality and entanglement entropy.

PubMed

Carrasco, José A; Finkel, Federico; González-López, Artemio; Rodríguez, Miguel A

2017-01-01

We study the critical behavior and the ground-state entanglement of a large class of su(1|1) supersymmetric spin chains with a general (not necessarily monotonic) dispersion relation. We show that this class includes several relevant models, with both short- and long-range interactions of a simple form. We determine the low temperature behavior of the free energy per spin, and deduce that the models considered have a critical phase in the same universality class as a (1+1)-dimensional conformal field theory (CFT) with central charge equal to the number of connected components of the Fermi sea. We also study the Rényi entanglement entropy of the ground state, deriving its asymptotic behavior as the block size tends to infinity. In particular, we show that this entropy exhibits the logarithmic growth characteristic of (1+1)-dimensional CFTs and one-dimensional (fermionic) critical lattice models, with a central charge consistent with the low-temperature behavior of the free energy. Our results confirm the widely believed conjecture that the critical behavior of fermionic lattice models is completely determined by the topology of their Fermi surface.

Supersymmetric spin chains with nonmonotonic dispersion relation: Criticality and entanglement entropy

NASA Astrophysics Data System (ADS)

Carrasco, José A.; Finkel, Federico; González-López, Artemio; Rodríguez, Miguel A.

2017-01-01

We study the critical behavior and the ground-state entanglement of a large class of su (1 |1 ) supersymmetric spin chains with a general (not necessarily monotonic) dispersion relation. We show that this class includes several relevant models, with both short- and long-range interactions of a simple form. We determine the low temperature behavior of the free energy per spin, and deduce that the models considered have a critical phase in the same universality class as a (1 +1 ) -dimensional conformal field theory (CFT) with central charge equal to the number of connected components of the Fermi sea. We also study the Rényi entanglement entropy of the ground state, deriving its asymptotic behavior as the block size tends to infinity. In particular, we show that this entropy exhibits the logarithmic growth characteristic of (1 +1 ) -dimensional CFTs and one-dimensional (fermionic) critical lattice models, with a central charge consistent with the low-temperature behavior of the free energy. Our results confirm the widely believed conjecture that the critical behavior of fermionic lattice models is completely determined by the topology of their Fermi surface.

Modeling the Overalternating Bias with an Asymmetric Entropy Measure

PubMed Central

Gronchi, Giorgio; Raglianti, Marco; Noventa, Stefano; Lazzeri, Alessandro; Guazzini, Andrea

2016-01-01

Psychological research has found that human perception of randomness is biased. In particular, people consistently show the overalternating bias: they rate binary sequences of symbols (such as Heads and Tails in coin flipping) with an excess of alternation as more random than prescribed by the normative criteria of Shannon's entropy. Within data mining for medical applications, Marcellin proposed an asymmetric measure of entropy that can be ideal to account for such bias and to quantify subjective randomness. We fitted Marcellin's entropy and Renyi's entropy (a generalized form of uncertainty measure comprising many different kinds of entropies) to experimental data found in the literature with the Differential Evolution algorithm. We observed a better fit for Marcellin's entropy compared to Renyi's entropy. The fitted asymmetric entropy measure also showed good predictive properties when applied to different datasets of randomness-related tasks. We concluded that Marcellin's entropy can be a parsimonious and effective measure of subjective randomness that can be useful in psychological research about randomness perception. PMID:27458418

Maximum-entropy probability distributions under Lp-norm constraints

NASA Technical Reports Server (NTRS)

Dolinar, S.

1991-01-01

Continuous probability density functions and discrete probability mass functions are tabulated which maximize the differential entropy or absolute entropy, respectively, among all probability distributions with a given L sub p norm (i.e., a given pth absolute moment when p is a finite integer) and unconstrained or constrained value set. Expressions for the maximum entropy are evaluated as functions of the L sub p norm. The most interesting results are obtained and plotted for unconstrained (real valued) continuous random variables and for integer valued discrete random variables. The maximum entropy expressions are obtained in closed form for unconstrained continuous random variables, and in this case there is a simple straight line relationship between the maximum differential entropy and the logarithm of the L sub p norm. Corresponding expressions for arbitrary discrete and constrained continuous random variables are given parametrically; closed form expressions are available only for special cases. However, simpler alternative bounds on the maximum entropy of integer valued discrete random variables are obtained by applying the differential entropy results to continuous random variables which approximate the integer valued random variables in a natural manner. All the results are presented in an integrated framework that includes continuous and discrete random variables, constraints on the permissible value set, and all possible values of p. Understanding such as this is useful in evaluating the performance of data compression schemes.

Entanglement Entropy in Two-Dimensional String Theory.

PubMed

Hartnoll, Sean A; Mazenc, Edward A

2015-09-18

To understand an emergent spacetime is to understand the emergence of locality. Entanglement entropy is a powerful diagnostic of locality, because locality leads to a large amount of short distance entanglement. Two-dimensional string theory is among the very simplest instances of an emergent spatial dimension. We compute the entanglement entropy in the large-N matrix quantum mechanics dual to two-dimensional string theory in the semiclassical limit of weak string coupling. We isolate a logarithmically large, but finite, contribution that corresponds to the short distance entanglement of the tachyon field in the emergent spacetime. From the spacetime point of view, the entanglement is regulated by a nonperturbative "graininess" of space.

A model for Entropy Production, Entropy Decrease and Action Minimization in Self-Organization

NASA Astrophysics Data System (ADS)

Georgiev, Georgi; Chatterjee, Atanu; Vu, Thanh; Iannacchione, Germano

In self-organization energy gradients across complex systems lead to change in the structure of systems, decreasing their internal entropy to ensure the most efficient energy transport and therefore maximum entropy production in the surroundings. This approach stems from fundamental variational principles in physics, such as the principle of least action. It is coupled to the total energy flowing through a system, which leads to increase the action efficiency. We compare energy transport through a fluid cell which has random motion of its molecules, and a cell which can form convection cells. We examine the signs of change of entropy, and the action needed for the motion inside those systems. The system in which convective motion occurs, reduces the time for energy transmission, compared to random motion. For more complex systems, those convection cells form a network of transport channels, for the purpose of obeying the equations of motion in this geometry. Those transport networks are an essential feature of complex systems in biology, ecology, economy and society.

Entropy jump across an inviscid shock wave

NASA Technical Reports Server (NTRS)

Salas, Manuel D.; Iollo, Angelo

1995-01-01

The shock jump conditions for the Euler equations in their primitive form are derived by using generalized functions. The shock profiles for specific volume, speed, and pressure are shown to be the same, however density has a different shock profile. Careful study of the equations that govern the entropy shows that the inviscid entropy profile has a local maximum within the shock layer. We demonstrate that because of this phenomenon, the entropy, propagation equation cannot be used as a conservation law.

Optimal control of orientation and entanglement for two dipole-dipole coupled quantum planar rotors.

PubMed

Yu, Hongling; Ho, Tak-San; Rabitz, Herschel

2018-05-09

Optimal control simulations are performed for orientation and entanglement of two dipole-dipole coupled identical quantum rotors. The rotors at various fixed separations lie on a model non-interacting plane with an applied control field. It is shown that optimal control of orientation or entanglement represents two contrasting control scenarios. In particular, the maximally oriented state (MOS) of the two rotors has a zero entanglement entropy and is readily attainable at all rotor separations. Whereas, the contrasting maximally entangled state (MES) has a zero orientation expectation value and is most conveniently attainable at small separations where the dipole-dipole coupling is strong. It is demonstrated that the peak orientation expectation value attained by the MOS at large separations exhibits a long time revival pattern due to the small energy splittings arising form the extremely weak dipole-dipole coupling between the degenerate product states of the two free rotors. Moreover, it is found that the peak entanglement entropy value attained by the MES remains largely unchanged as the two rotors are transported to large separations after turning off the control field. Finally, optimal control simulations of transition dynamics between the MOS and the MES reveal the intricate interplay between orientation and entanglement.

Visualizing Entropy

NASA Astrophysics Data System (ADS)

Lechner, Joseph H.

1999-10-01

This report describes two classroom activities that help students visualize the abstract concept of entropy and apply the second law of thermodynamics to real situations. (i) A sealed "rainbow tube" contains six smaller vessels, each filled with a different brightly colored solution (low entropy). When the tube is inverted, the solutions mix together and react to form an amorphous precipitate (high entropy). The change from low entropy to high entropy is irreversible as long as the tube remains sealed. (ii) When U.S. currency is withdrawn from circulation, intact bills (low entropy) are shredded into small fragments (high entropy). Shredding is quick and easy; the reverse process is clearly nonspontaneous. It is theoretically possible, but it is time-consuming and energy-intensive, to reassemble one bill from a pile that contains fragments of hundreds of bills. We calculate the probability P of drawing pieces of only one specific bill from a mixture containing one pound of bills, each shredded into n fragments. This result can be related to Boltzmann's entropy formula S?=klnW.

Entropy for the Complexity of Physiological Signal Dynamics.

PubMed

Zhang, Xiaohua Douglas

2017-01-01

Recently, the rapid development of large data storage technologies, mobile network technology, and portable medical devices makes it possible to measure, record, store, and track analysis of biological dynamics. Portable noninvasive medical devices are crucial to capture individual characteristics of biological dynamics. The wearable noninvasive medical devices and the analysis/management of related digital medical data will revolutionize the management and treatment of diseases, subsequently resulting in the establishment of a new healthcare system. One of the key features that can be extracted from the data obtained by wearable noninvasive medical device is the complexity of physiological signals, which can be represented by entropy of biological dynamics contained in the physiological signals measured by these continuous monitoring medical devices. Thus, in this chapter I present the major concepts of entropy that are commonly used to measure the complexity of biological dynamics. The concepts include Shannon entropy, Kolmogorov entropy, Renyi entropy, approximate entropy, sample entropy, and multiscale entropy. I also demonstrate an example of using entropy for the complexity of glucose dynamics.

High order entropy conservative central schemes for wide ranges of compressible gas dynamics and MHD flows

NASA Astrophysics Data System (ADS)

Sjögreen, Björn; Yee, H. C.

2018-07-01

The Sjogreen and Yee [31] high order entropy conservative numerical method for compressible gas dynamics is extended to include discontinuities and also extended to equations of ideal magnetohydrodynamics (MHD). The basic idea is based on Tadmor's [40] original work for inviscid perfect gas flows. For the MHD four formulations of the MHD are considered: (a) the conservative MHD, (b) the Godunov [14] non-conservative form, (c) the Janhunen [19] - MHD with magnetic field source terms, and (d) a MHD with source terms by Brackbill and Barnes [5]. Three forms of the high order entropy numerical fluxes for the MHD in the finite difference framework are constructed. They are based on the extension of the low order form of Chandrashekar and Klingenberg [9], and two forms with modifications of the Winters and Gassner [49] numerical fluxes. For flows containing discontinuities and multiscale turbulence fluctuations the high order entropy conservative numerical fluxes as the new base scheme under the Yee and Sjogreen [31] and Kotov et al. [21,22] high order nonlinear filter approach is developed. The added nonlinear filter step on the high order centered entropy conservative spatial base scheme is only utilized at isolated computational regions, while maintaining high accuracy almost everywhere for long time integration of unsteady flows and DNS and LES of turbulence computations. Representative test cases for both smooth flows and problems containing discontinuities for the gas dynamics and the ideal MHD are included. The results illustrate the improved stability by using the high order entropy conservative numerical flux as the base scheme instead of the pure high order central scheme.

Dissipation and entropy production in open quantum systems

NASA Astrophysics Data System (ADS)

Majima, H.; Suzuki, A.

2010-11-01

A microscopic description of an open system is generally expressed by the Hamiltonian of the form: Htot = Hsys + Henviron + Hsys-environ. We developed a microscopic theory of entropy and derived a general formula, so-called "entropy-Hamiltonian relation" (EHR), that connects the entropy of the system to the interaction Hamiltonian represented by Hsys-environ for a nonequilibrium open quantum system. To derive the EHR formula, we mapped the open quantum system to the representation space of the Liouville-space formulation or thermo field dynamics (TFD), and thus worked on the representation space Script L := Script H otimes , where Script H denotes the ordinary Hilbert space while the tilde Hilbert space conjugates to Script H. We show that the natural transformation (mapping) of nonequilibrium open quantum systems is accomplished within the theoretical structure of TFD. By using the obtained EHR formula, we also derived the equation of motion for the distribution function of the system. We demonstrated that by knowing the microscopic description of the interaction, namely, the specific form of Hsys-environ on the representation space Script L, the EHR formulas enable us to evaluate the entropy of the system and to gain some information about entropy for nonequilibrium open quantum systems.

Dual and mixed nonsymmetric stress-based variational formulations for coupled thermoelastodynamics with second sound effect

NASA Astrophysics Data System (ADS)

Tóth, Balázs

2018-03-01

Some new dual and mixed variational formulations based on a priori nonsymmetric stresses will be developed for linearly coupled irreversible thermoelastodynamic problems associated with second sound effect according to the Lord-Shulman theory. Having introduced the entropy flux vector instead of the entropy field and defining the dissipation and the relaxation potential as the function of the entropy flux, a seven-field dual and mixed variational formulation will be derived from the complementary Biot-Hamilton-type variational principle, using the Lagrange multiplier method. The momentum-, the displacement- and the infinitesimal rotation vector, and the a priori nonsymmetric stress tensor, the temperature change, the entropy field and its flux vector are considered as the independent field variables of this formulation. In order to handle appropriately the six different groups of temporal prescriptions in the relaxed- and/or the strong form, two variational integrals will be incorporated into the seven-field functional. Then, eliminating the entropy from this formulation through the strong fulfillment of the constitutive relation for the temperature change with the use of the Legendre transformation between the enthalpy and Gibbs potential, a six-field dual and mixed action functional is obtained. As a further development, the elimination of the momentum- and the velocity vector from the six-field principle through the a priori satisfaction of the kinematic equation and the constitutive relation for the momentum vector leads to a five-field variational formulation. These principles are suitable for the transient analyses of the structures exposed to a thermal shock of short temporal domain or a large heat flux.

Brain Entropy Mapping Using fMRI

PubMed Central

Wang, Ze; Li, Yin; Childress, Anna Rose; Detre, John A.

2014-01-01

Entropy is an important trait for life as well as the human brain. Characterizing brain entropy (BEN) may provide an informative tool to assess brain states and brain functions. Yet little is known about the distribution and regional organization of BEN in normal brain. The purpose of this study was to examine the whole brain entropy patterns using a large cohort of normal subjects. A series of experiments were first performed to validate an approximate entropy measure regarding its sensitivity, specificity, and reliability using synthetic data and fMRI data. Resting state fMRI data from a large cohort of normal subjects (n = 1049) from multi-sites were then used to derive a 3-dimensional BEN map, showing a sharp low-high entropy contrast between the neocortex and the rest of brain. The spatial heterogeneity of resting BEN was further studied using a data-driven clustering method, and the entire brain was found to be organized into 7 hierarchical regional BEN networks that are consistent with known structural and functional brain parcellations. These findings suggest BEN mapping as a physiologically and functionally meaningful measure for studying brain functions. PMID:24657999

Lunar textural analysis based on WAC-derived kilometer-scale roughness and entropy maps

NASA Astrophysics Data System (ADS)

Li, Bo; Wang, XueQiang; Zhang, Jiang; Chen, Jian; Ling, Zongcheng

2016-06-01

In general, textures are thought to be some complicated repeated patterns formed by elements, or primitives which are sorted in certain rules. Lunar surfaces record the interactions between its outside environment and itself, thus, based on high-resolution DEM model or image data, there are some topographic features which have different roughness and entropy values or signatures on lunar surfaces. Textures of lunar surfaces can help us to concentrate on typical topographic and photometric variations and reveal the relationships between obvious features (craters, impact basins, sinuous rilles (SRs) and ridges) with resurfacing processes on the Moon. In this paper, the term surface roughness is an expression of the variability of a topographic or photometric surface at kilometer scale, and the term entropy can characterize the variability inherent in a geological and topographic unit and evaluate the uncertainty of predictions made by a given geological process. We use the statistical moments of gray-level histograms in different-sized neighborhoods (e.g., 3, 5, 10, 20, 40 and 80 pixels) to compute the kilometer-scale roughness and entropy values, using the mosaic image from 70°N to 70°S obtained by Lunar Reconnaissance Orbiter (LRO) Wide Angle Camera (WAC). Large roughness and entropy signatures were only found in the larger scale maps, while the smallest 3-pixel scale map had more disorderly and unsystematic textures. According to the entropy values in 10-pixel scale entropy map, we made a frequency curve and categorized lunar surfaces into three types, shadow effects, maria and highlands. A 2D scatter plot of entropy versus roughness values was produced and we found that there were two point clusters corresponding to the highlands and maria, respectively. In the last, we compared the topographic and photometric signatures derived from Lunar Orbiter Laser Altimeter (LOLA) data and WAC mosaic image. On the lunar surfaces, the ridges have obvious multilevel topographic textures which are sensitive to the topographic changes, while the ejecta deposits of fresh craters appear obvious photometric textures which are sensitive to the brightness variations.

Nonequilibrium thermodynamics and the transport phenomena in magnetically confined plasmas

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

Balescu, R.

1987-09-01

The neoclassical theory of transport in magnetically confined plasmas is reviewed. The emphasis is laid on a set of relationships existing among the banana transport coefficients. The surface-averaged entropy production in such plasmas is evaluated. It is shown that neoclassical effects emerge from the entropy production due to parallel transport processes. The Pfirsch-Schlueter effect can be clearly interpreted as due to spatial fluctuations of parallel fluxes on a magnetic surface: the corresponding entropy production is the measure of these fluctuations. The banana fluxes can be formulated in a quasithermodynamic form in which the average entropy production is a bilinear formmore » in the parallel fluxes and the conjugate generalized stresses. A formulation as a quadratic form in the thermodynamic forces is also possible, but leads to anomalies, which are discussed in some detail.« less

Comparison of cosmology and seabed acoustics measurements using statistical inference from maximum entropy

NASA Astrophysics Data System (ADS)

Knobles, David; Stotts, Steven; Sagers, Jason

2012-03-01

Why can one obtain from similar measurements a greater amount of information about cosmological parameters than seabed parameters in ocean waveguides? The cosmological measurements are in the form of a power spectrum constructed from spatial correlations of temperature fluctuations within the microwave background radiation. The seabed acoustic measurements are in the form of spatial correlations along the length of a spatial aperture. This study explores the above question from the perspective of posterior probability distributions obtained from maximizing a relative entropy functional. An answer is in part that the seabed in shallow ocean environments generally has large temporal and spatial inhomogeneities, whereas the early universe was a nearly homogeneous cosmological soup with small but important fluctuations. Acoustic propagation models used in shallow water acoustics generally do not capture spatial and temporal variability sufficiently well, which leads to model error dominating the statistical inference problem. This is not the case in cosmology. Further, the physics of the acoustic modes in cosmology is that of a standing wave with simple initial conditions, whereas for underwater acoustics it is a traveling wave in a strongly inhomogeneous bounded medium.

Large-scale behaviour of local and entanglement entropy of the free Fermi gas at any temperature

NASA Astrophysics Data System (ADS)

Leschke, Hajo; Sobolev, Alexander V.; Spitzer, Wolfgang

2016-07-01

The leading asymptotic large-scale behaviour of the spatially bipartite entanglement entropy (EE) of the free Fermi gas infinitely extended in multidimensional Euclidean space at zero absolute temperature, T = 0, is by now well understood. Here, we present and discuss the first rigorous results for the corresponding EE of thermal equilibrium states at T> 0. The leading large-scale term of this thermal EE turns out to be twice the first-order finite-size correction to the infinite-volume thermal entropy (density). Not surprisingly, this correction is just the thermal entropy on the interface of the bipartition. However, it is given by a rather complicated integral derived from a semiclassical trace formula for a certain operator on the underlying one-particle Hilbert space. But in the zero-temperature limit T\\downarrow 0, the leading large-scale term of the thermal EE considerably simplifies and displays a {ln}(1/T)-singularity which one may identify with the known logarithmic enhancement at T = 0 of the so-called area-law scaling. birthday of the ideal Fermi gas.

Metriplectic simulated annealing for quasigeostrophic flow

NASA Astrophysics Data System (ADS)

Morrison, P. J.; Flierl, G. R.

2016-11-01

Metriplectic dynamics is a general form for dynamical systems that embodies the first and second laws of thermodynamics, energy conservation and entropy production. The formalism provides an H-theorem for relaxation to nontrivial equilibrium states. Upon choosing enstrophy as entropy and potential vorticity of the form q =∇2 Ψ + T (x) , recent results of computations, akin to those of, will be described for various topography functions T (x) , including ridge (T = exp (-x2 / 2)) and random functions. Interpretation of the results, in particular their sensitivity to the chosen entropy function will be discussed. PJM supported by U.S. Dept. of Energy Contract # DE-FG05-80ET-53088.

Entropy Splitting for High Order Numerical Simulation of Vortex Sound at Low Mach Numbers

NASA Technical Reports Server (NTRS)

Mueller, B.; Yee, H. C.; Mansour, Nagi (Technical Monitor)

2001-01-01

A method of minimizing numerical errors, and improving nonlinear stability and accuracy associated with low Mach number computational aeroacoustics (CAA) is proposed. The method consists of two levels. From the governing equation level, we condition the Euler equations in two steps. The first step is to split the inviscid flux derivatives into a conservative and a non-conservative portion that satisfies a so called generalized energy estimate. This involves the symmetrization of the Euler equations via a transformation of variables that are functions of the physical entropy. Owing to the large disparity of acoustic and stagnation quantities in low Mach number aeroacoustics, the second step is to reformulate the split Euler equations in perturbation form with the new unknowns as the small changes of the conservative variables with respect to their large stagnation values. From the numerical scheme level, a stable sixth-order central interior scheme with a third-order boundary schemes that satisfies the discrete analogue of the integration-by-parts procedure used in the continuous energy estimate (summation-by-parts property) is employed.

Geometric entropy and edge modes of the electromagnetic field

NASA Astrophysics Data System (ADS)

Donnelly, William; Wall, Aron C.

2016-11-01

We calculate the vacuum entanglement entropy of Maxwell theory in a class of curved spacetimes by Kaluza-Klein reduction of the theory onto a two-dimensional base manifold. Using two-dimensional duality, we express the geometric entropy of the electromagnetic field as the entropy of a tower of scalar fields, constant electric and magnetic fluxes, and a contact term, whose leading-order divergence was discovered by Kabat. The complete contact term takes the form of one negative scalar degree of freedom confined to the entangling surface. We show that the geometric entropy agrees with a statistical definition of entanglement entropy that includes edge modes: classical solutions determined by their boundary values on the entangling surface. This resolves a long-standing puzzle about the statistical interpretation of the contact term in the entanglement entropy. We discuss the implications of this negative term for black hole thermodynamics and the renormalization of Newton's constant.

The Evolution of Gas Giant Entropy During Formation by Runaway Accretion

NASA Astrophysics Data System (ADS)

Berardo, David; Cumming, Andrew; Marleau, Gabriel-Dominique

2017-01-01

We calculate the evolution of gas giant planets during the runaway gas accretion phase of formation, to understand how the luminosity of young giant planets depends on the accretion conditions. We construct steady-state envelope models, and run time-dependent simulations of accreting planets with the code Modules for Experiments in Stellar Astrophysics. We show that the evolution of the internal entropy depends on the contrast between the internal adiabat and the entropy of the accreted material, parametrized by the shock temperature T 0 and pressure P 0. At low temperatures ({T}0≲ 300-1000 {{K}}, depending on model parameters), the accreted material has a lower entropy than the interior. The convection zone extends to the surface and can drive a high luminosity, leading to rapid cooling and cold starts. For higher temperatures, the accreted material has a higher entropy than the interior, giving a radiative zone that stalls cooling. For {T}0≳ 2000 {{K}}, the surface-interior entropy contrast cannot be accommodated by the radiative envelope, and the accreted matter accumulates with high entropy, forming a hot start. The final state of the planet depends on the shock temperature, accretion rate, and starting entropy at the onset of runaway accretion. Cold starts with L≲ 5× {10}-6 {L}⊙ require low accretion rates and starting entropy, and the temperature of the accreting material needs to be maintained close to the nebula temperature. If instead the temperature is near the value required to radiate the accretion luminosity, 4π {R}2σ {T}04˜ ({GM}\\dot{M}/R), as suggested by previous work on radiative shocks in the context of star formation, gas giant planets form in a hot start with L˜ {10}-4 {L}⊙ .

Entropy of gaseous boron monobromide

NASA Astrophysics Data System (ADS)

Wang, Jian-Feng; Peng, Xiao-Long; Zhang, Lie-Hui; Wang, Chao-Wen; Jia, Chun-Sheng

2017-10-01

We present an explicit representation of molar entropy for gaseous boron monobromide in terms of experimental values of only three molecular constants. Fortunately, through comparison of theoretically calculated results and experimental data, we find that the molar entropy of gaseous boron monobromide can be well predicted by employing the improved Manning-Rosen oscillator to describe the internal vibration of boron monobromide molecule. The present approach provides also opportunities for theoretical predictions of molar entropy for other gases with no use of large amounts of experimental spectroscopy data.

Structural predictor for nonlinear sheared dynamics in simple glass-forming liquids

NASA Astrophysics Data System (ADS)

Ingebrigtsen, Trond S.; Tanaka, Hajime

2018-01-01

Glass-forming liquids subjected to sufficiently strong shear universally exhibit striking nonlinear behavior; for example, a power-law decrease of the viscosity with increasing shear rate. This phenomenon has attracted considerable attention over the years from both fundamental and applicational viewpoints. However, the out-of-equilibrium and nonlinear nature of sheared fluids have made theoretical understanding of this phenomenon very challenging and thus slower to progress. We find here that the structural relaxation time as a function of the two-body excess entropy, calculated for the extensional axis of the shear flow, collapses onto the corresponding equilibrium curve for a wide range of pair potentials ranging from harsh repulsive to soft and finite. This two-body excess entropy collapse provides a powerful approach to predicting the dynamics of nonequilibrium liquids from their equilibrium counterparts. Furthermore, the two-body excess entropy scaling suggests that sheared dynamics is controlled purely by the liquid structure captured in the form of the two-body excess entropy along the extensional direction, shedding light on the perplexing mechanism behind shear thinning.

Structural predictor for nonlinear sheared dynamics in simple glass-forming liquids.

PubMed

Ingebrigtsen, Trond S; Tanaka, Hajime

2018-01-02

Glass-forming liquids subjected to sufficiently strong shear universally exhibit striking nonlinear behavior; for example, a power-law decrease of the viscosity with increasing shear rate. This phenomenon has attracted considerable attention over the years from both fundamental and applicational viewpoints. However, the out-of-equilibrium and nonlinear nature of sheared fluids have made theoretical understanding of this phenomenon very challenging and thus slower to progress. We find here that the structural relaxation time as a function of the two-body excess entropy, calculated for the extensional axis of the shear flow, collapses onto the corresponding equilibrium curve for a wide range of pair potentials ranging from harsh repulsive to soft and finite. This two-body excess entropy collapse provides a powerful approach to predicting the dynamics of nonequilibrium liquids from their equilibrium counterparts. Furthermore, the two-body excess entropy scaling suggests that sheared dynamics is controlled purely by the liquid structure captured in the form of the two-body excess entropy along the extensional direction, shedding light on the perplexing mechanism behind shear thinning.

Entropy of mixing calculations for compound forming liquid alloys in the hard sphere system

NASA Astrophysics Data System (ADS)

Singh, P.; Khanna, K. N.

1984-06-01

It is shown that the semi-empirical model proposed in a previous paper for the evaluation of the entropy of mixing of simple liquid metals alloys leads to accurate results for compound forming liquid alloys. The procedure is similar to that described for a regular solution. Numerical applications are made to NaGa, KPb and KT1 alloys.

Toward microstate counting beyond large N in localization and the dual one-loop quantum supergravity

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

Liu, James T.; Pando Zayas, Leopoldo A.; Rathee, Vimal

The topologically twisted index for ABJM theory with gauge group U(N)k × U(N)−k has recently been shown, in the large-N limit, to reproduce the BekensteinHawking entropy of certain magnetically charged asymptotically AdS4 black holes. We numerically study the index beyond the large-N limit and provide evidence that it contains a subleading logarithmic term of the form −1/2 log N. On the holographic side, this term naturally arises from a one-loop computation. However, we find that the contribution coming from the near horizon states does not reproduce the field theory answer. We give some possible reasons for this apparent discrepancy.

Topological terms, AdS2 n gravity, and renormalized entanglement entropy of holographic CFTs

NASA Astrophysics Data System (ADS)

Anastasiou, Giorgos; Araya, Ignacio J.; Olea, Rodrigo

2018-05-01

We extend our topological renormalization scheme for entanglement entropy to holographic CFTs of arbitrary odd dimensions in the context of the AdS /CFT correspondence. The procedure consists in adding the Chern form as a boundary term to the area functional of the Ryu-Takayanagi minimal surface. The renormalized entanglement entropy thus obtained can be rewritten in terms of the Euler characteristic and the AdS curvature of the minimal surface. This prescription considers the use of the replica trick to express the renormalized entanglement entropy in terms of the renormalized gravitational action evaluated on the conically singular replica manifold extended to the bulk. This renormalized action is obtained in turn by adding the Chern form as the counterterm at the boundary of the 2 n -dimensional asymptotically AdS bulk manifold. We explicitly show that, up to next-to-leading order in the holographic radial coordinate, the addition of this boundary term cancels the divergent part of the entanglement entropy. We discuss possible applications of the method for studying CFT parameters like central charges.

Structural transformations of heat treated Co-less high entropy alloys

NASA Astrophysics Data System (ADS)

Mitrica, D.; Tudor, A.; Rinaldi, A.; Soare, V.; Predescu, C.; Berbecaru, A.; Stoiciu, F.; Badilita, V.

2018-03-01

Co is considered to be one of the main ingredients in superalloys. Co is considered a critical element and its substitution is difficult due to its unique ability to form high temperature stable structures with high mechanical and corrosion/oxidation resistance. High entropy alloys (HEA) represent a relatively new concept in material design. HEA are characterised by a high number of alloying elements, in unusually high proportion. Due to their specific particularities, high entropy alloys tend to form predominant solid solution structures that develop potentially high chemical, physical and mechanical properties. Present paper is studying Co-less high entropy alloys with high potential in severe environment applications. The high entropy alloys based on Al-Cr-Fe-Mn-Ni system were prepared by induction melting and casting under protective atmosphere. The as-cast specimens were heat treated at various temperatures to determine the structure and property behaviour. Samples taken before and after heat treatment were investigated for chemical, physical, structural and mechanical characteristics. Sigma phase composition and heat treatment parameters had major influence over the resulted alloy structure and properties.

Communication: The electronic entropy of charged defect formation and its impact on thermochemical redox cycles

NASA Astrophysics Data System (ADS)

Lany, Stephan

2018-02-01

The ideal material for solar thermochemical water splitting, which has yet to be discovered, must satisfy stringent conditions for the free energy of reduction, including, in particular, a sufficiently large positive contribution from the solid-state entropy. By inverting the commonly used relationship between defect formation energy and defect concentration, it is shown here that charged defect formation causes a large electronic entropy contribution manifesting itself as the temperature dependence of the Fermi level. This result is a general feature of charged defect formation and motivates new materials design principles for solar thermochemical hydrogen production.

Communication: The electronic entropy of charged defect formation and its impact on thermochemical redox cycles

DOE PAGES

Lany, Stephan

2018-02-21

The ideal material for solar thermochemical water splitting, which has yet to be discovered, must satisfy stringent conditions for the free energy of reduction, including, in particular, a sufficiently large positive contribution from the solid-state entropy. By inverting the commonly used relationship between defect formation energy and defect concentration, it is shown here that charged defect formation causes a large electronic entropy contribution manifesting itself as the temperature dependence of the Fermi level. This result is a general feature of charged defect formation and motivates new materials design principles for solar thermochemical hydrogen production.

Communication: The electronic entropy of charged defect formation and its impact on thermochemical redox cycles

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

Lany, Stephan

The ideal material for solar thermochemical water splitting, which has yet to be discovered, must satisfy stringent conditions for the free energy of reduction, including, in particular, a sufficiently large positive contribution from the solid-state entropy. By inverting the commonly used relationship between defect formation energy and defect concentration, it is shown here that charged defect formation causes a large electronic entropy contribution manifesting itself as the temperature dependence of the Fermi level. This result is a general feature of charged defect formation and motivates new materials design principles for solar thermochemical hydrogen production.

Subgrid-scale Condensation Modeling for Entropy-based Large Eddy Simulations of Clouds

NASA Astrophysics Data System (ADS)

Kaul, C. M.; Schneider, T.; Pressel, K. G.; Tan, Z.

2015-12-01

An entropy- and total water-based formulation of LES thermodynamics, such as that used by the recently developed code PyCLES, is advantageous from physical and numerical perspectives. However, existing closures for subgrid-scale thermodynamic fluctuations assume more traditional choices for prognostic thermodynamic variables, such as liquid potential temperature, and are not directly applicable to entropy-based modeling. Since entropy and total water are generally nonlinearly related to diagnosed quantities like temperature and condensate amounts, neglecting their small-scale variability can lead to bias in simulation results. Here we present the development of a subgrid-scale condensation model suitable for use with entropy-based thermodynamic formulations.

Image Analysis Using Quantum Entropy Scale Space and Diffusion Concepts

DTIC Science & Technology

2009-11-01

images using a combination of analytic methods and prototype Matlab and Mathematica programs. We investigated concepts of generalized entropy and...Schmidt strength from quantum logic gate decomposition. This form of entropy gives a measure of the nonlocal content of an entangling logic gate...11 We recall that the Schmidt number is an indicator of entanglement , but not a measure of entanglement . For instance, let us compare

Application of Renyi entropy for ultrasonic molecular imaging.

PubMed

Hughes, M S; Marsh, J N; Arbeit, J M; Neumann, R G; Fuhrhop, R W; Wallace, K D; Thomas, L; Smith, J; Agyem, K; Lanza, G M; Wickline, S A; McCarthy, J E

2009-05-01

Previous work has demonstrated that a signal receiver based on a limiting form of the Shannon entropy is, in certain settings, more sensitive to subtle changes in scattering architecture than conventional energy-based signal receivers [M. S. Hughes et al., J. Acoust. Soc. Am. 121, 3542-3557 (2007)]. In this paper new results are presented demonstrating further improvements in sensitivity using a signal receiver based on the Renyi entropy.

Origin of generalized entropies and generalized statistical mechanics for superstatistical multifractal systems

NASA Astrophysics Data System (ADS)

Gadjiev, Bahruz; Progulova, Tatiana

2015-01-01

We consider a multifractal structure as a mixture of fractal substructures and introduce a distribution function f (α), where α is a fractal dimension. Then we can introduce g(p)˜ ∫- ln p μe-yf(y)dy and show that the distribution functions f (α) in the form of f(α) = δ(α-1), f(α) = δ(α-θ) , f(α) = 1/α-1 , f(y)= y α-1 lead to the Boltzmann - Gibbs, Shafee, Tsallis and Anteneodo - Plastino entropies conformably. Here δ(x) is the Dirac delta function. Therefore the Shafee entropy corresponds to a fractal structure, the Tsallis entropy describes a multifractal structure with a homogeneous distribution of fractal substructures and the Anteneodo - Plastino entropy appears in case of a power law distribution f (y). We consider the Fokker - Planck equation for a fractal substructure and determine its stationary solution. To determine the distribution function of a multifractal structure we solve the two-dimensional Fokker - Planck equation and obtain its stationary solution. Then applying the Bayes theorem we obtain a distribution function for the entire system in the form of q-exponential function. We compare the results of the distribution functions obtained due to the superstatistical approach with the ones obtained according to the maximum entropy principle.

Minimum entropy deconvolution and blind equalisation

NASA Technical Reports Server (NTRS)

Satorius, E. H.; Mulligan, J. J.

1992-01-01

Relationships between minimum entropy deconvolution, developed primarily for geophysics applications, and blind equalization are pointed out. It is seen that a large class of existing blind equalization algorithms are directly related to the scale-invariant cost functions used in minimum entropy deconvolution. Thus the extensive analyses of these cost functions can be directly applied to blind equalization, including the important asymptotic results of Donoho.

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

PubMed

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.

Statistical mechanical theory of liquid entropy

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

Wallace, D.C.

The multiparticle correlation expansion for the entropy of a classical monatomic liquid is presented. This entropy expresses the physical picture in which there is no free particle motion, but rather, each atom moves within a cage formed by its neighbors. The liquid expansion, including only pair correlations, gives an excellent account of the experimental entropy of most liquid metals, of liquid argon, and the hard sphere liquid. The pair correlation entropy is well approximated by a universal function of temperature. Higher order correlation entropy, due to n-particle irreducible correlations for n{ge}3, is significant in only a few liquid metals, andmore » its occurrence suggests the presence of n-body forces. When the liquid theory is applied to the study of melting, the author discovers the important classification of normal and anomalous melting, according to whether there is not or is a significant change in the electronic structure upon melting, and he discovers the universal disordering entropy for melting of a monatomic crystal. Interesting directions for future research are: extension to include orientational correlations of molecules, theoretical calculation of the entropy of water, application to the entropy of the amorphous state, and correlational entropy of compressed argon. The author clarifies the relation among different entropy expansions in the recent literature.« less

On the convergence of difference approximations to scalar conservation laws

NASA Technical Reports Server (NTRS)

Osher, Stanley; Tadmor, Eitan

1988-01-01

A unified treatment is given for time-explicit, two-level, second-order-resolution (SOR), total-variation-diminishing (TVD) approximations to scalar conservation laws. The schemes are assumed only to have conservation form and incremental form. A modified flux and a viscosity coefficient are introduced to obtain results in terms of the latter. The existence of a cell entropy inequality is discussed, and such an equality for all entropies is shown to imply that the scheme is an E scheme on monotone (actually more general) data, hence at most only first-order accurate in general. Convergence for TVD-SOR schemes approximating convex or concave conservation laws is shown by enforcing a single discrete entropy inequality.

Minimum relative entropy distributions with a large mean are Gaussian

NASA Astrophysics Data System (ADS)

Smerlak, Matteo

2016-12-01

Entropy optimization principles are versatile tools with wide-ranging applications from statistical physics to engineering to ecology. Here we consider the following constrained problem: Given a prior probability distribution q , find the posterior distribution p minimizing the relative entropy (also known as the Kullback-Leibler divergence) with respect to q under the constraint that mean (p ) is fixed and large. We show that solutions to this problem are approximately Gaussian. We discuss two applications of this result. In the context of dissipative dynamics, the equilibrium distribution of a Brownian particle confined in a strong external field is independent of the shape of the confining potential. We also derive an H -type theorem for evolutionary dynamics: The entropy of the (standardized) distribution of fitness of a population evolving under natural selection is eventually increasing in time.

Quench action and Rényi entropies in integrable systems

NASA Astrophysics Data System (ADS)

Alba, Vincenzo; Calabrese, Pasquale

2017-09-01

Entropy is a fundamental concept in equilibrium statistical mechanics, yet its origin in the nonequilibrium dynamics of isolated quantum systems is not fully understood. A strong consensus is emerging around the idea that the stationary thermodynamic entropy is the von Neumann entanglement entropy of a large subsystem embedded in an infinite system. Also motivated by cold-atom experiments, here we consider the generalization to Rényi entropies. We develop a new technique to calculate the diagonal Rényi entropy in the quench action formalism. In the spirit of the replica treatment for the entanglement entropy, the diagonal Rényi entropies are generalized free energies evaluated over a thermodynamic macrostate which depends on the Rényi index and, in particular, is not the same state describing von Neumann entropy. The technical reason for this perhaps surprising result is that the evaluation of the moments of the diagonal density matrix shifts the saddle point of the quench action. An interesting consequence is that different Rényi entropies encode information about different regions of the spectrum of the postquench Hamiltonian. Our approach provides a very simple proof of the long-standing issue that, for integrable systems, the diagonal entropy is half of the thermodynamic one and it allows us to generalize this result to the case of arbitrary Rényi entropy.

Real topological entropy versus metric entropy for birational measure-preserving transformations

NASA Astrophysics Data System (ADS)

Abarenkova, N.; Anglès d'Auriac, J.-Ch.; Boukraa, S.; Maillard, J.-M.

2000-10-01

We consider a family of birational measure-preserving transformations of two complex variables, depending on one parameter for which simple rational expressions for the dynamical zeta function have been conjectured, together with an equality between the topological entropy and the logarithm of the Arnold complexity (divided by the number of iterations). Similar results have been obtained for the adaptation of these two concepts to dynamical systems of real variables, yielding to introduce a “real topological entropy” and a “real Arnold complexity”. We try to compare, here, the Kolmogorov-Sinai metric entropy and this real Arnold complexity, or real topological entropy, on this particular example of a one-parameter dependent birational transformation of two variables. More precisely, we analyze, using an infinite precision calculation, the Lyapunov characteristic exponents for various values of the parameter of the birational transformation, in order to compare these results with the ones for the real Arnold complexity. We find a quite surprising result: for this very birational example, and, in fact, for a large set of birational measure-preserving mappings generated by involutions, the Lyapunov characteristic exponents seem to be equal to zero or, at least, extremely small, for all the orbits we have considered, and for all values of the parameter. Birational measure-preserving transformations, generated by involutions, could thus allow to better understand the difference between the topological description and the probabilistic description of discrete dynamical systems. Many birational measure-preserving transformations, generated by involutions, seem to provide examples of discrete dynamical systems which can be topologically chaotic while they are metrically almost quasi-periodic. Heuristically, this can be understood as a consequence of the fact that their orbits seem to form some kind of “transcendental foliation” of the two-dimensional space of variables.

Thermodynamic Basis of Selectivity in the Interactions of Tissue Inhibitors of Metalloproteinases N-domains with Matrix Metalloproteinases-1, -3, and -14.

PubMed

Zou, Haiyin; Wu, Ying; Brew, Keith

2016-05-20

The four tissue inhibitors of metalloproteinases (TIMPs) are potent inhibitors of the many matrixins (MMPs), except that TIMP1 weakly inhibits some MMPs, including MMP14. The broad-spectrum inhibition of MMPs by TIMPs and their N-domains (NTIMPs) is consistent with the previous isothermal titration calorimetric finding that their interactions are entropy-driven but differ in contributions from solvent and conformational entropy (ΔSsolv, ΔSconf), estimated using heat capacity changes (ΔCp). Selective engineered NTIMPs have potential applications for treating MMP-related diseases, including cancer and cardiomyopathy. Here we report isothermal titration calorimetric studies of the effects of selectivity-modifying mutations in NTIMP1 and NTIMP2 on the thermodynamics of their interactions with MMP1, MMP3, and MMP14. The weak inhibition of MMP14 by NTIMP1 reflects a large conformational entropy penalty for binding. The T98L mutation, peripheral to the NTIMP1 reactive site, enhances binding by increasing ΔSsolv but also reduces ΔSconf However, the same mutation increases NTIMP1 binding to MMP3 in an interaction that has an unusual positive ΔCp This indicates a decrease in solvent entropy compensated by increased conformational entropy, possibly reflecting interactions involving alternative conformers. The NTIMP2 mutant, S2D/S4A is a selective MMP1 inhibitor through electrostatic effects of a unique MMP-1 arginine. Asp-2 increases reactive site polarity, reducing ΔCp, but increases conformational entropy to maintain strong binding to MMP1. There is a strong negative correlation between ΔSsolv and ΔSconf for all characterized interactions, but the data for each MMP have characteristic ranges, reflecting intrinsic differences in the structures and dynamics of their free and inhibitor-bound forms. © 2016 by The American Society for Biochemistry and Molecular Biology, Inc.

Quantum Rényi relative entropies affirm universality of thermodynamics.

PubMed

Misra, Avijit; Singh, Uttam; Bera, Manabendra Nath; Rajagopal, A K

2015-10-01

We formulate a complete theory of quantum thermodynamics in the Rényi entropic formalism exploiting the Rényi relative entropies, starting from the maximum entropy principle. In establishing the first and second laws of quantum thermodynamics, we have correctly identified accessible work and heat exchange in both equilibrium and nonequilibrium cases. The free energy (internal energy minus temperature times entropy) remains unaltered, when all the entities entering this relation are suitably defined. Exploiting Rényi relative entropies we have shown that this "form invariance" holds even beyond equilibrium and has profound operational significance in isothermal process. These results reduce to the Gibbs-von Neumann results when the Rényi entropic parameter α approaches 1. Moreover, it is shown that the universality of the Carnot statement of the second law is the consequence of the form invariance of the free energy, which is in turn the consequence of maximum entropy principle. Further, the Clausius inequality, which is the precursor to the Carnot statement, is also shown to hold based on the data processing inequalities for the traditional and sandwiched Rényi relative entropies. Thus, we find that the thermodynamics of nonequilibrium state and its deviation from equilibrium together determine the thermodynamic laws. This is another important manifestation of the concepts of information theory in thermodynamics when they are extended to the quantum realm. Our work is a substantial step towards formulating a complete theory of quantum thermodynamics and corresponding resource theory.

The increase of the functional entropy of the human brain with age.

PubMed

Yao, Y; Lu, W L; Xu, B; Li, C B; Lin, C P; Waxman, D; Feng, J F

2013-10-09

We use entropy to characterize intrinsic ageing properties of the human brain. Analysis of fMRI data from a large dataset of individuals, using resting state BOLD signals, demonstrated that a functional entropy associated with brain activity increases with age. During an average lifespan, the entropy, which was calculated from a population of individuals, increased by approximately 0.1 bits, due to correlations in BOLD activity becoming more widely distributed. We attribute this to the number of excitatory neurons and the excitatory conductance decreasing with age. Incorporating these properties into a computational model leads to quantitatively similar results to the fMRI data. Our dataset involved males and females and we found significant differences between them. The entropy of males at birth was lower than that of females. However, the entropies of the two sexes increase at different rates, and intersect at approximately 50 years; after this age, males have a larger entropy.

Entanglement entropy of ABJM theory and entropy of topological black hole

NASA Astrophysics Data System (ADS)

Nian, Jun; Zhang, Xinyu

2017-07-01

In this paper we discuss the supersymmetric localization of the 4D N = 2 offshell gauged supergravity on the background of the AdS4 neutral topological black hole, which is the gravity dual of the ABJM theory defined on the boundary {S}^1× H^2 . We compute the large- N expansion of the supergravity partition function. The result gives the black hole entropy with the logarithmic correction, which matches the previous result of the entanglement entropy of the ABJM theory up to some stringy effects. Our result is consistent with the previous on-shell one-loop computation of the logarithmic correction to black hole entropy. It provides an explicit example of the identification of the entanglement entropy of the boundary conformal field theory with the bulk black hole entropy beyond the leading order given by the classical Bekenstein-Hawking formula, which consequently tests the AdS/CFT correspondence at the subleading order.

The Increase of the Functional Entropy of the Human Brain with Age

PubMed Central

Yao, Y.; Lu, W. L.; Xu, B.; Li, C. B.; Lin, C. P.; Waxman, D.; Feng, J. F.

2013-01-01

We use entropy to characterize intrinsic ageing properties of the human brain. Analysis of fMRI data from a large dataset of individuals, using resting state BOLD signals, demonstrated that a functional entropy associated with brain activity increases with age. During an average lifespan, the entropy, which was calculated from a population of individuals, increased by approximately 0.1 bits, due to correlations in BOLD activity becoming more widely distributed. We attribute this to the number of excitatory neurons and the excitatory conductance decreasing with age. Incorporating these properties into a computational model leads to quantitatively similar results to the fMRI data. Our dataset involved males and females and we found significant differences between them. The entropy of males at birth was lower than that of females. However, the entropies of the two sexes increase at different rates, and intersect at approximately 50 years; after this age, males have a larger entropy. PMID:24103922

Psychoacoustic entropy theory and its implications for performance practice

NASA Astrophysics Data System (ADS)

Strohman, Gregory J.

This dissertation attempts to motivate, derive and imply potential uses for a generalized perceptual theory of musical harmony called psychoacoustic entropy theory. This theory treats the human auditory system as a physical system which takes acoustic measurements. As a result, the human auditory system is subject to all the appropriate uncertainties and limitations of other physical measurement systems. This is the theoretic basis for defining psychoacoustic entropy. Psychoacoustic entropy is a numerical quantity which indexes the degree to which the human auditory system perceives instantaneous disorder within a sound pressure wave. Chapter one explains the importance of harmonic analysis as a tool for performance practice. It also outlines the critical limitations for many of the most influential historical approaches to modeling harmonic stability, particularly when compared to available scientific research in psychoacoustics. Rather than analyze a musical excerpt, psychoacoustic entropy is calculated directly from sound pressure waves themselves. This frames psychoacoustic entropy theory in the most general possible terms as a theory of musical harmony, enabling it to be invoked for any perceivable sound. Chapter two provides and examines many widely accepted mathematical models of the acoustics and psychoacoustics of these sound pressure waves. Chapter three introduces entropy as a precise way of measuring perceived uncertainty in sound pressure waves. Entropy is used, in combination with the acoustic and psychoacoustic models introduced in chapter two, to motivate the mathematical formulation of psychoacoustic entropy theory. Chapter four shows how to use psychoacoustic entropy theory to analyze the certain types of musical harmonies, while chapter five applies the analytical tools developed in chapter four to two short musical excerpts to influence their interpretation. Almost every form of harmonic analysis invokes some degree of mathematical reasoning. However, the limited scope of most harmonic systems used for Western common practice music greatly simplifies the necessary level of mathematical detail. Psychoacoustic entropy theory requires a greater deal of mathematical complexity due to its sheer scope as a generalized theory of musical harmony. Fortunately, under specific assumptions the theory can take on vastly simpler forms. Psychoacoustic entropy theory appears to be highly compatible with the latest scientific research in psychoacoustics. However, the theory itself should be regarded as a hypothesis and this dissertation an experiment in progress. The evaluation of psychoacoustic entropy theory as a scientific theory of human sonic perception must wait for more rigorous future research.

Stochastic approach to equilibrium and nonequilibrium thermodynamics.

PubMed

Tomé, Tânia; de Oliveira, Mário J

2015-04-01

We develop the stochastic approach to thermodynamics based on stochastic dynamics, which can be discrete (master equation) and continuous (Fokker-Planck equation), and on two assumptions concerning entropy. The first is the definition of entropy itself and the second the definition of entropy production rate, which is non-negative and vanishes in thermodynamic equilibrium. Based on these assumptions, we study interacting systems with many degrees of freedom in equilibrium or out of thermodynamic equilibrium and how the macroscopic laws are derived from the stochastic dynamics. These studies include the quasiequilibrium processes; the convexity of the equilibrium surface; the monotonic time behavior of thermodynamic potentials, including entropy; the bilinear form of the entropy production rate; the Onsager coefficients and reciprocal relations; and the nonequilibrium steady states of chemical reactions.

Application of Renyi entropy for ultrasonic molecular imaging

PubMed Central

Hughes, M. S.; Marsh, J. N.; Arbeit, J. M.; Neumann, R. G.; Fuhrhop, R. W.; Wallace, K. D.; Thomas, L.; Smith, J.; Agyem, K.; Lanza, G. M.; Wickline, S. A.; McCarthy, J. E.

2009-01-01

Previous work has demonstrated that a signal receiver based on a limiting form of the Shannon entropy is, in certain settings, more sensitive to subtle changes in scattering architecture than conventional energy-based signal receivers [M. S. Hughes et al., J. Acoust. Soc. Am. 121, 3542–3557 (2007)]. In this paper new results are presented demonstrating further improvements in sensitivity using a signal receiver based on the Renyi entropy. PMID:19425656

Entropy, matter, and cosmology.

PubMed

Prigogine, I; Géhéniau, J

1986-09-01

The role of irreversible processes corresponding to creation of matter in general relativity is investigated. The use of Landau-Lifshitz pseudotensors together with conformal (Minkowski) coordinates suggests that this creation took place in the early universe at the stage of the variation of the conformal factor. The entropy production in this creation process is calculated. It is shown that these dissipative processes lead to the possibility of cosmological models that start from empty conditions and gradually build up matter and entropy. Gravitational entropy takes a simple meaning as associated to the entropy that is necessary to produce matter. This leads to an extension of the third law of thermodynamics, as now the zero point of entropy becomes the space-time structure out of which matter is generated. The theory can be put into a convenient form using a supplementary "C" field in Einstein's field equations. The role of the C field is to express the coupling between gravitation and matter leading to irreversible entropy production.

Measurement of Renyi Entropies in Multiparticle Production: a Do-List II

NASA Astrophysics Data System (ADS)

Bialas, A.; Czyz, W.; Zalewski, K.

2006-09-01

Recently suggested method of measuring Renyi entropies of multiparticle systems produced in high-energy collisions is presented in the form of a ``do-list'', explaining explicitely how to perform the measurement and suggesting improvements in the treatment of the data.

Entanglement entropy and entanglement spectrum of the Kitaev model.

PubMed

Yao, Hong; Qi, Xiao-Liang

2010-08-20

In this letter, we obtain an exact formula for the entanglement entropy of the ground state and all excited states of the Kitaev model. Remarkably, the entanglement entropy can be expressed in a simple separable form S = SG+SF, with SF the entanglement entropy of a free Majorana fermion system and SG that of a Z2 gauge field. The Z2 gauge field part contributes to the universal "topological entanglement entropy" of the ground state while the fermion part is responsible for the nonlocal entanglement carried by the Z2 vortices (visons) in the non-Abelian phase. Our result also enables the calculation of the entire entanglement spectrum and the more general Renyi entropy of the Kitaev model. Based on our results we propose a new quantity to characterize topologically ordered states--the capacity of entanglement, which can distinguish the st ates with and without topologically protected gapless entanglement spectrum.

Entropy of black holes with multiple horizons

NASA Astrophysics Data System (ADS)

He, Yun; Ma, Meng-Sen; Zhao, Ren

2018-05-01

We examine the entropy of black holes in de Sitter space and black holes surrounded by quintessence. These black holes have multiple horizons, including at least the black hole event horizon and a horizon outside it (cosmological horizon for de Sitter black holes and "quintessence horizon" for the black holes surrounded by quintessence). Based on the consideration that the two horizons are not independent each other, we conjecture that the total entropy of these black holes should not be simply the sum of entropies of the two horizons, but should have an extra term coming from the correlations between the two horizons. Different from our previous works, in this paper we consider the cosmological constant as the variable and employ an effective method to derive the explicit form of the entropy. We also try to discuss the thermodynamic stabilities of these black holes according to the entropy and the effective temperature.

Entropy of finite random binary sequences with weak long-range correlations.

PubMed

Melnik, S S; Usatenko, O V

2014-11-01

We study the N-step binary stationary ergodic Markov chain and analyze its differential entropy. Supposing that the correlations are weak we express the conditional probability function of the chain through the pair correlation function and represent the entropy as a functional of the pair correlator. Since the model uses the two-point correlators instead of the block probability, it makes it possible to calculate the entropy of strings at much longer distances than using standard methods. A fluctuation contribution to the entropy due to finiteness of random chains is examined. This contribution can be of the same order as its regular part even at the relatively short lengths of subsequences. A self-similar structure of entropy with respect to the decimation transformations is revealed for some specific forms of the pair correlation function. Application of the theory to the DNA sequence of the R3 chromosome of Drosophila melanogaster is presented.

Entropy of finite random binary sequences with weak long-range correlations

NASA Astrophysics Data System (ADS)

Melnik, S. S.; Usatenko, O. V.

2014-11-01

We study the N -step binary stationary ergodic Markov chain and analyze its differential entropy. Supposing that the correlations are weak we express the conditional probability function of the chain through the pair correlation function and represent the entropy as a functional of the pair correlator. Since the model uses the two-point correlators instead of the block probability, it makes it possible to calculate the entropy of strings at much longer distances than using standard methods. A fluctuation contribution to the entropy due to finiteness of random chains is examined. This contribution can be of the same order as its regular part even at the relatively short lengths of subsequences. A self-similar structure of entropy with respect to the decimation transformations is revealed for some specific forms of the pair correlation function. Application of the theory to the DNA sequence of the R3 chromosome of Drosophila melanogaster is presented.

Derivation of Hunt equation for suspension distribution using Shannon entropy theory

NASA Astrophysics Data System (ADS)

Kundu, Snehasis

2017-12-01

In this study, the Hunt equation for computing suspension concentration in sediment-laden flows is derived using Shannon entropy theory. Considering the inverse of the void ratio as a random variable and using principle of maximum entropy, probability density function and cumulative distribution function of suspension concentration is derived. A new and more general cumulative distribution function for the flow domain is proposed which includes several specific other models of CDF reported in literature. This general form of cumulative distribution function also helps to derive the Rouse equation. The entropy based approach helps to estimate model parameters using suspension data of sediment concentration which shows the advantage of using entropy theory. Finally model parameters in the entropy based model are also expressed as functions of the Rouse number to establish a link between the parameters of the deterministic and probabilistic approaches.

Relative entropy of steering: on its definition and properties

NASA Astrophysics Data System (ADS)

Kaur, Eneet; Wilde, Mark M.

2017-11-01

In Gallego and Aolita (2015 Phys. Rev. X 5 041008), the authors proposed a definition for the relative entropy of steering and showed that the resulting quantity is a convex steering monotone. Here we advocate for a different definition for relative entropy of steering, based on well grounded concerns coming from quantum Shannon theory. We prove that this modified relative entropy of steering is a convex steering monotone. Furthermore, we establish that it is uniformly continuous and faithful, in both cases giving quantitative bounds that should be useful in applications. We also consider a restricted relative entropy of steering which is relevant for the case in which the free operations in the resource theory of steering have a more restricted form (the restricted operations could be more relevant in practical scenarios). The restricted relative entropy of steering is convex, monotone with respect to these restricted operations, uniformly continuous, and faithful.

Entropy of orthogonal polynomials with Freud weights and information entropies of the harmonic oscillator potential

NASA Astrophysics Data System (ADS)

Van Assche, W.; Yáñez, R. J.; Dehesa, J. S.

1995-08-01

The information entropy of the harmonic oscillator potential V(x)=1/2λx2 in both position and momentum spaces can be expressed in terms of the so-called ``entropy of Hermite polynomials,'' i.e., the quantity Sn(H):= -∫-∞+∞H2n(x)log H2n(x) e-x2dx. These polynomials are instances of the polynomials orthogonal with respect to the Freud weights w(x)=exp(-||x||m), m≳0. Here, a very precise and general result of the entropy of Freud polynomials recently established by Aptekarev et al. [J. Math. Phys. 35, 4423-4428 (1994)], specialized to the Hermite kernel (case m=2), leads to an important refined asymptotic expression for the information entropies of very excited states (i.e., for large n) in both position and momentum spaces, to be denoted by Sρ and Sγ, respectively. Briefly, it is shown that, for large values of n, Sρ+1/2logλ≂log(π√2n/e)+o(1) and Sγ-1/2log λ≂log(π√2n/e)+o(1), so that Sρ+Sγ≂log(2π2n/e2)+o(1) in agreement with the generalized indetermination relation of Byalinicki-Birula and Mycielski [Commun. Math. Phys. 44, 129-132 (1975)]. Finally, the rate of convergence of these two information entropies is numerically analyzed. In addition, using a Rakhmanov result, we describe a totally new proof of the leading term of the entropy of Freud polynomials which, naturally, is just a weak version of the aforementioned general result.

On the ab initio calculation of vibrational formation entropy of point defect: the case of the silicon vacancy

NASA Astrophysics Data System (ADS)

Seeberger, Pia; Vidal, Julien

2017-08-01

Formation entropy of point defects is one of the last crucial elements required to fully describe the temperature dependence of point defect formation. However, while many attempts have been made to compute them for very complicated systems, very few works have been carried out such as to assess the different effects of finite size effects and precision on such quantity. Large discrepancies can be found in the literature for a system as primitive as the silicon vacancy. In this work, we have proposed a systematic study of formation entropy for silicon vacancy in its 3 stable charge states: neutral, +2 and -2 for supercells with size not below 432 atoms. Rationalization of the formation entropy is presented, highlighting importance of finite size error and the difficulty to compute such quantities due to high numerical requirement. It is proposed that the direct calculation of formation entropy of VSi using first principles methods will be plagued by very high computational workload (or large numerical errors) and finite size dependent results.

Large reversible entropy change at the inverse magnetocaloric effect in Ni-Co-Mn-Ga-In magnetic shape memory alloys

NASA Astrophysics Data System (ADS)

Emre, Baris; Yüce, Süheyla; Stern-Taulats, Enric; Planes, Antoni; Fabbrici, Simone; Albertini, Franca; Mañosa, Lluís

2013-06-01

Calorimetry under magnetic field has been used to study the inverse magnetocaloric effect in Ni-Co-Mn-Ga-In magnetic shape memory alloys. It is shown that the energy dissipated during a complete transformation loop only represents a small fraction (5% to 7%) of the latent heat of the martensitic transition. It is found that the entropy values obtained from isofield temperature scans agree well with those obtained from isothermal magnetic field scans. The reproducibility of the magnetocaloric effect has been studied from isothermal measurements. Reproducible entropy values under field cycling have been found within a temperature interval bounded by the start temperature of the forward transition at zero field and the start temperature of the reverse transition under applied field. Large reversible entropy changes around 11 J/kg K have been found for fields up to 6 T.

On the convergence of difference approximations to scalar conservation laws

NASA Technical Reports Server (NTRS)

Osher, S.; Tadmor, E.

1985-01-01

A unified treatment of explicit in time, two level, second order resolution, total variation diminishing, approximations to scalar conservation laws are presented. The schemes are assumed only to have conservation form and incremental form. A modified flux and a viscosity coefficient are introduced and results in terms of the latter are obtained. The existence of a cell entropy inequality is discussed and such an equality for all entropies is shown to imply that the scheme is an E scheme on monotone (actually more general) data, hence at most only first order accurate in general. Convergence for total variation diminishing-second order resolution schemes approximating convex or concave conservation laws is shown by enforcing a single discrete entropy inequality.

Self-assembly of three-dimensional open structures using patchy colloidal particles.

PubMed

Rocklin, D Zeb; Mao, Xiaoming

2014-10-14

Open structures can display a number of unusual properties, including a negative Poisson's ratio, negative thermal expansion, and holographic elasticity, and have many interesting applications in engineering. However, it is a grand challenge to self-assemble open structures at the colloidal scale, where short-range interactions and low coordination number can leave them mechanically unstable. In this paper we discuss the self-assembly of three-dimensional open structures using triblock Janus particles, which have two large attractive patches that can form multiple bonds, separated by a band with purely hard-sphere repulsion. Such surface patterning leads to open structures that are stabilized by orientational entropy (in an order-by-disorder effect) and selected over close-packed structures by vibrational entropy. For different patch sizes the particles can form into either tetrahedral or octahedral structural motifs which then compose open lattices, including the pyrochlore, the hexagonal tetrastack and the perovskite lattices. Using an analytic theory, we examine the phase diagrams of these possible open and close-packed structures for triblock Janus particles and characterize the mechanical properties of these structures. Our theory leads to rational designs of particles for the self-assembly of three-dimensional colloidal structures that are possible using current experimental techniques.

A synergistic approach to protein crystallization: Combination of a fixed-arm carrier with surface entropy reduction

PubMed Central

Moon, Andrea F; Mueller, Geoffrey A; Zhong, Xuejun; Pedersen, Lars C

2010-01-01

Protein crystallographers are often confronted with recalcitrant proteins not readily crystallizable, or which crystallize in problematic forms. A variety of techniques have been used to surmount such obstacles: crystallization using carrier proteins or antibody complexes, chemical modification, surface entropy reduction, proteolytic digestion, and additive screening. Here we present a synergistic approach for successful crystallization of proteins that do not form diffraction quality crystals using conventional methods. This approach combines favorable aspects of carrier-driven crystallization with surface entropy reduction. We have generated a series of maltose binding protein (MBP) fusion constructs containing different surface mutations designed to reduce surface entropy and encourage crystal lattice formation. The MBP advantageously increases protein expression and solubility, and provides a streamlined purification protocol. Using this technique, we have successfully solved the structures of three unrelated proteins that were previously unattainable. This crystallization technique represents a valuable rescue strategy for protein structure solution when conventional methods fail. PMID:20196072

ATP-induced conformational changes of nucleotide-binding domains in an ABC transporter. Importance of the water-mediated entropic force.

PubMed

Hayashi, Tomohiko; Chiba, Shuntaro; Kaneta, Yusuke; Furuta, Tadaomi; Sakurai, Minoru

2014-11-06

ATP binding cassette (ABC) proteins belong to a superfamily of active transporters. Recent experimental and computational studies have shown that binding of ATP to the nucleotide binding domains (NBDs) of ABC proteins drives the dimerization of NBDs, which, in turn, causes large conformational changes within the transmembrane domains (TMDs). To elucidate the active substrate transport mechanism of ABC proteins, it is first necessary to understand how the NBD dimerization is driven by ATP binding. In this study, we selected MalKs (NBDs of a maltose transporter) as a representative NBD and calculated the free-energy change upon dimerization using molecular mechanics calculations combined with a statistical thermodynamic theory of liquids, as well as a method to calculate the translational, rotational, and vibrational entropy change. This combined method is applied to a large number of snapshot structures obtained from molecular dynamics simulations containing explicit water molecules. The results suggest that the NBD dimerization proceeds with a large gain of water entropy when ATP molecules bind to the NBDs. The energetic gain arising from direct NBD-NBD interactions is canceled by the dehydration penalty and the configurational-entropy loss. ATP hydrolysis induces a loss of the shape complementarity between the NBDs, which leads to the dissociation of the dimer, due to a decrease in the water-entropy gain and an increase in the configurational-entropy loss. This interpretation of the NBD dimerization mechanism in concert with ATP, especially focused on the water-mediated entropy force, is potentially applicable to a wide variety of the ABC transporters.

Local Energies and Energy Fluctuations — Applied to the High Entropy Alloy CrFeCoNi

NASA Astrophysics Data System (ADS)

Fukushima, Tetsuya; Katayama-Yoshida, Hiroshi; Sato, Kazunori; Ogura, Masako; Zeller, Rudolf; Dederichs, Peter H.

2017-11-01

High entropy alloys show a variety of fascinating properties like high hardness, wear resistance, corrosion resistance, etc. They are random solid solutions of many components with rather high concentrations. We perform ab-initio calculations for the high entropy alloy CrFeCoNi, which equal concentration of 25% for each element. By the KKRnano program package, which is based on an order-N screened Korringa-Kohn-Rostoker Green's function method, we consider a face-centered cubic (FCC) supercell with 1372 randomly distributed elements, and in addition also smaller supercells with 500 and 256 atoms. It is found from our calculations that the local moments of the Cr atoms show a large environmental variation, ranging from -1.70 μB to +1.01 μB with an average of about -0.51 μB. We present a new method to calculate "local energies" of all atoms. This is based on the partitioning of the whole space into Voronoi cells and allows to calculate the energetic contribution of each atomic cell to the total energy of the supercell. The supercell calculations show very large variations of the local energies, analogous to the variations of the local moments. This shows that the random solid solution is not stable and has a tendency to form an L12-structure with the Cr-atoms ordered at the corner of the cube and the elements Fe, Co, and Ni randomly distributed on the three other FCC sublattices. For this structure the variation of the local moments are much smaller.

Large reversible magnetocaloric effect in a Ni-Co-Mn-In magnetic shape memory alloy

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

Huang, L.; Cong, D. Y.; Ma, L.

Reversibility of the magnetocaloric effect in materials with first-order magnetostructural transformation is of vital significance for practical magnetic refrigeration applications. Here, we report a large reversible magnetocaloric effect in a Ni49.8Co1.2Mn33.5In15.5 magnetic shape memory alloy. A large reversible magnetic entropy change of 14.6 J/(kg K) and a broad operating temperature window of 18 K under 5 T were simultaneously achieved, correlated with the low thermal hysteresis (-8 K) and large magnetic-field-induced shift of transformation temperatures (4.9 K/T) that lead to a narrow magnetic hysteresis (1.1 T) and small average magnetic hysteresis loss (48.4 J/kg under 5 T) as well. Furthermore,more » a large reversible effective refrigeration capacity (76.6 J/kg under 5 T) was obtained, as a result of the large reversible magnetic entropy change, broad operating temperature window, and small magnetic hysteresis loss. The large reversible magnetic entropy change and large reversible effective refrigeration capacity are important for improving the magnetocaloric performance, and the small magnetic hysteresis loss is beneficial to reducing energy dissipation during magnetic field cycle in potential applications.« less

Binding stability of peptides on major histocompatibility complex class I proteins: role of entropy and dynamics.

PubMed

Gul, Ahmet; Erman, Burak

2018-01-16

Prediction of peptide binding on specific human leukocyte antigens (HLA) has long been studied with successful results. We herein describe the effects of entropy and dynamics by investigating the binding stabilities of 10 nanopeptides on various HLA Class I alleles using a theoretical model based on molecular dynamics simulations. The fluctuational entropies of the peptides are estimated over a temperature range of 310-460 K. The estimated entropies correlate well with experimental binding affinities of the peptides: peptides that have higher binding affinities have lower entropies compared to non-binders, which have significantly larger entropies. The computation of the entropies is based on a simple model that requires short molecular dynamics trajectories and allows for approximate but rapid determination. The paper draws attention to the long neglected dynamic aspects of peptide binding, and provides a fast computation scheme that allows for rapid scanning of large numbers of peptides on selected HLA antigens, which may be useful in defining the right peptides for personal immunotherapy.

Prediction of Protein Configurational Entropy (Popcoen).

PubMed

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/ .

Binding stability of peptides on major histocompatibility complex class I proteins: role of entropy and dynamics

NASA Astrophysics Data System (ADS)

Gul, Ahmet; Erman, Burak

2018-03-01

Prediction of peptide binding on specific human leukocyte antigens (HLA) has long been studied with successful results. We herein describe the effects of entropy and dynamics by investigating the binding stabilities of 10 nanopeptides on various HLA Class I alleles using a theoretical model based on molecular dynamics simulations. The fluctuational entropies of the peptides are estimated over a temperature range of 310-460 K. The estimated entropies correlate well with experimental binding affinities of the peptides: peptides that have higher binding affinities have lower entropies compared to non-binders, which have significantly larger entropies. The computation of the entropies is based on a simple model that requires short molecular dynamics trajectories and allows for approximate but rapid determination. The paper draws attention to the long neglected dynamic aspects of peptide binding, and provides a fast computation scheme that allows for rapid scanning of large numbers of peptides on selected HLA antigens, which may be useful in defining the right peptides for personal immunotherapy.

Universal entanglement timescale for Rényi entropies

NASA Astrophysics Data System (ADS)

Cresswell, Jesse C.

2018-02-01

Recently it was shown that the growth of entanglement in an initially separable state, as measured by the purity of subsystems, can be characterized by a timescale that takes a universal form for any Hamiltonian. We show that the same timescale governs the growth of entanglement for all Rényi entropies. Since the family of Rényi entropies completely characterizes the entanglement of a pure bipartite state, our timescale is a universal feature of bipartite entanglement. The timescale depends only on the interaction Hamiltonian and the initial state.

Restrictions of Non Associated Plastic Flow Laws Imposed by Thermodynamics and Uniqueness

DTIC Science & Technology

1986-05-20

which have been discussed by Kestin and Rice (1970). Valanis (1971c) and Nemat-Nasser (1975b). lie in the concepts of entropy and temperature. As a...to the concept of entropy. As an example. consider the case of a rigid heat conductor in thermal equilibrium. If heat is added to the conductor, the...entropy for such systems mathematically. Using the concept of partial integrability of Pfaffian forms, Valanis finds the temperature 0 = 0(j.eL) > 0 as

Dynamical complexity changes during two forms of meditation

NASA Astrophysics Data System (ADS)

Li, Jin; Hu, Jing; Zhang, Yinhong; Zhang, Xiaofeng

2011-06-01

Detection of dynamical complexity changes in natural and man-made systems has deep scientific and practical meaning. We use the base-scale entropy method to analyze dynamical complexity changes for heart rate variability (HRV) series during specific traditional forms of Chinese Chi and Kundalini Yoga meditation techniques in healthy young adults. The results show that dynamical complexity decreases in meditation states for two forms of meditation. Meanwhile, we detected changes in probability distribution of m-words during meditation and explained this changes using probability distribution of sine function. The base-scale entropy method may be used on a wider range of physiologic signals.

Directionally Interacting Spheres and Rods Form Ordered Phases

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

Liu, Wenyan; Mahynski, Nathan A.; Gang, Oleg

The structures formed by mixtures of dissimilarly shaped nanoscale objects can significantly enhance our ability to produce nanoscale architectures. However, understanding their formation is a complex problem due to the interplay of geometric effects (entropy) and energetic interactions at the nanoscale. Spheres and rods are perhaps the most basic geometrical shapes and serve as convenient models of such dissimilar objects. The ordered phases formed by each of these individual shapes have already been explored, but, when mixed, spheres and rods have demonstrated only limited structural organization to date. We show using experiments and theory that the introduction of directional attractionsmore » between rod ends and isotropically interacting spherical nanoparticles (NPs) through DNA base pairing leads to the formation of ordered three-dimensional lattices. The spheres and rods arrange themselves in a complex alternating manner, where the spheres can form either a face-centered cubic (FCC) or hexagonal close-packed (HCP) lattice, or a disordered phase, as observed by in situ X-ray scattering. Increasing NP diameter at fixed rod length yields an initial transition from a disordered phase to the HCP crystal, energetically stabilized by rod-rod attraction across alternating crystal layers, as revealed by theory. In the limit of large NPs, the FCC structure is instead stabilized over the HCP by rod entropy. Thus, we propose that directionally specific attractions in mixtures of anisotropic and isotropic objects offer insight into unexplored self-assembly behavior of noncomplementary shaped particles.« less

Directionally Interacting Spheres and Rods Form Ordered Phases

DOE PAGES

Liu, Wenyan; Mahynski, Nathan A.; Gang, Oleg; ...

2017-05-10

The structures formed by mixtures of dissimilarly shaped nanoscale objects can significantly enhance our ability to produce nanoscale architectures. However, understanding their formation is a complex problem due to the interplay of geometric effects (entropy) and energetic interactions at the nanoscale. Spheres and rods are perhaps the most basic geometrical shapes and serve as convenient models of such dissimilar objects. The ordered phases formed by each of these individual shapes have already been explored, but, when mixed, spheres and rods have demonstrated only limited structural organization to date. We show using experiments and theory that the introduction of directional attractionsmore » between rod ends and isotropically interacting spherical nanoparticles (NPs) through DNA base pairing leads to the formation of ordered three-dimensional lattices. The spheres and rods arrange themselves in a complex alternating manner, where the spheres can form either a face-centered cubic (FCC) or hexagonal close-packed (HCP) lattice, or a disordered phase, as observed by in situ X-ray scattering. Increasing NP diameter at fixed rod length yields an initial transition from a disordered phase to the HCP crystal, energetically stabilized by rod-rod attraction across alternating crystal layers, as revealed by theory. In the limit of large NPs, the FCC structure is instead stabilized over the HCP by rod entropy. Thus, we propose that directionally specific attractions in mixtures of anisotropic and isotropic objects offer insight into unexplored self-assembly behavior of noncomplementary shaped particles.« less

A new entropy based on a group-theoretical structure

NASA Astrophysics Data System (ADS)

Curado, Evaldo M. F.; Tempesta, Piergiulio; Tsallis, Constantino

2016-03-01

A multi-parametric version of the nonadditive entropy Sq is introduced. This new entropic form, denoted by S a , b , r, possesses many interesting statistical properties, and it reduces to the entropy Sq for b = 0, a = r : = 1 - q (hence Boltzmann-Gibbs entropy SBG for b = 0, a = r → 0). The construction of the entropy S a , b , r is based on a general group-theoretical approach recently proposed by one of us, Tempesta (2016). Indeed, essentially all the properties of this new entropy are obtained as a consequence of the existence of a rational group law, which expresses the structure of S a , b , r with respect to the composition of statistically independent subsystems. Depending on the choice of the parameters, the entropy S a , b , r can be used to cover a wide range of physical situations, in which the measure of the accessible phase space increases say exponentially with the number of particles N of the system, or even stabilizes, by increasing N, to a limiting value. This paves the way to the use of this entropy in contexts where the size of the phase space does not increase as fast as the number of its constituting particles (or subsystems) increases.

Proline cis-trans isomerization in staphylococcal nuclease: multi-substrate free energy perturbation calculations.

PubMed Central

Hodel, A.; Rice, L. M.; Simonson, T.; Fox, R. O.; Brünger, A. T.

1995-01-01

Staphylococcal nuclease A exists in two folded forms that differ in the isomerization state of the Lys 116-Pro 117 peptide bond. The dominant form (90% occupancy) adopts a cis peptide bond, which is observed in the crystal structure. NMR studies show that the relatively small difference in free energy between the cis and trans forms (delta Gcis-->trans approximately 1.2 kcal/mol) results from large and nearly compensating differences in enthalpy and entropy (delta Hcis-->trans approximately delta TScis-->trans approximately 10 kcal/mol). There is evidence from X-ray crystal structures that the structural differences between the cis and the trans forms of nuclease are confined to the conformation of residues 112-117, a solvated protein loop. Here, we obtain a thermodynamic and structural description of the conformational equilibrium of this protein loop through an exhaustive conformational search that identified several substates followed by free energy simulations between the substrates. By partitioning the search into conformational substates, we overcame the multiple minima problem in this particular case and obtained precise and reproducible free energy values. The protein and water environment was implicitly modeled by appropriately chosen nonbonded terms between the explicitly treated loop and the rest of the protein. These simulations correctly predicted a small free energy difference between the cis and trans forms composed of larger, compensating differences in enthalpy and entropy. The structural predictions of these simulations were qualitatively consistent with known X-ray structures of nuclease variants and yield a model of the unknown minor trans conformation. PMID:7613463

Entropy Production of Emerging Turbulent Scales in a Temporal Supercritical N-Neptane/Nitrogen Three-Dimensional Mixing Layer

NASA Technical Reports Server (NTRS)

Bellan, J.; Okongo, N.

2000-01-01

A study of emerging turbulent scales entropy production is conducted for a supercritical shear layer as a precursor to the eventual modeling of Subgrid Scales (from a turbulent state) leading to Large Eddy Simulations.

Satellite classification and segmentation using non-additive entropy

NASA Astrophysics Data System (ADS)

Assirati, Lucas; Souto Martinez, Alexandre; Martinez Bruno, Odemir

2014-03-01

Here we compare the Boltzmann-Gibbs-Shannon (standard) with the Tsallis entropy on the pattern recognition and segmentation of colored images obtained by satellites, via "Google Earth". By segmentation we mean particionate an image to locate regions of interest. Here, we discriminate and define an image partition classes according to a training basis. This training basis consists of three pattern classes: aquatic, urban and vegetation regions. Our numerical experiments demonstrate that the Tsallis entropy, used as a feature vector composed of distinct entropic indexes q outperforms the standard entropy. There are several applications of our proposed methodology, once satellite images can be used to monitor migration form rural to urban regions, agricultural activities, oil spreading on the ocean etc.

Information entropy and dark energy evolution

NASA Astrophysics Data System (ADS)

Capozziello, Salvatore; Luongo, Orlando

Here, the information entropy is investigated in the context of early and late cosmology under the hypothesis that distinct phases of universe evolution are entangled between them. The approach is based on the entangled state ansatz, representing a coarse-grained definition of primordial dark temperature associated to an effective entangled energy density. The dark temperature definition comes from assuming either Von Neumann or linear entropy as sources of cosmological thermodynamics. We interpret the involved information entropies by means of probabilities of forming structures during cosmic evolution. Following this recipe, we propose that quantum entropy is simply associated to the thermodynamical entropy and we investigate the consequences of our approach using the adiabatic sound speed. As byproducts, we analyze two phases of universe evolution: the late and early stages. To do so, we first recover that dark energy reduces to a pure cosmological constant, as zero-order entanglement contribution, and second that inflation is well-described by means of an effective potential. In both cases, we infer numerical limits which are compatible with current observations.

Polymorphism in a high-entropy alloy

DOE PAGES

Zhang, Fei; Wu, Yuan; Lou, Hongbo; ...

2017-06-01

Polymorphism, which describes the occurrence of different lattice structures in a crystalline material, is a critical phenomenon in materials science and condensed matter physics. Recently, configuration disorder was compositionally engineered into single lattices, leading to the discovery of high-entropy alloys and high-entropy oxides. For these novel entropy-stabilized forms of crystalline matter with extremely high structural stability, is polymorphism still possible? Here by employing in situ high-pressure synchrotron radiation X-ray diffraction, we reveal a polymorphic transition from face-centred-cubic (fcc) structure to hexagonal-close-packing (hcp) structure in the prototype CoCrFeMnNi high-entropy alloy. The transition is irreversible, and our in situ high-temperature synchrotron radiationmore » X-ray diffraction experiments at different pressures of the retained hcp high-entropy alloy reveal that the fcc phase is a stable polymorph at high temperatures, while the hcp structure is more thermodynamically favourable at lower temperatures. Lastly, as pressure is increased, the critical temperature for the hcp-to-fcc transformation also rises.« less

Seebeck Effects in N-Type and P-Type Polymers Driven Simultaneously by Surface Polarization and Entropy Differences Based on Conductor/Polymer/Conductor Thin-Film Devices

DOE PAGES

Hu, Dehua; Liu, Qing; Tisdale, Jeremy; ...

2015-04-15

This paper reports Seebeck effects driven by both surface polarization difference and entropy difference by using intramolecular charge-transfer states in n-type and p-type conjugated polymers, namely IIDT and IIDDT, based on vertical conductor/polymer/conductor thin-film devices. Large Seebeck coefficients of -898 V/K and 1300 V/K from are observed from n-type IIDT p-type IIDDT, respectively, when the charge-transfer states are generated by a white light illumination of 100 mW/cm2. Simultaneously, electrical conductivities are increased from almost insulating states in dark condition to conducting states under photoexcitation in both n-type IIDT and p-type IIDDT devices. We find that the intramolecular charge-transfer states canmore » largely enhance Seebeck effects in the n-type IIDT and p-type IIDDT devices driven by both surface polarization difference and entropy difference. Furthermore, the Seebeck effects can be shifted between polarization and entropy regimes when electrical conductivities are changed. This reveals a new concept to develop Seebeck effects by controlling polarization and entropy regimes based on charge-transfer states in vertical conductor/polymer/conductor thin-film devices.« less

Deep inelastic scattering as a probe of entanglement

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

Kharzeev, Dmitri E.; Levin, Eugene M.

Using nonlinear evolution equations of QCD, we compute the von Neumann entropy of the system of partons resolved by deep inelastic scattering at a given Bjorken x and momentum transfer q 2 = - Q 2 . We interpret the result as the entropy of entanglement between the spatial region probed by deep inelastic scattering and the rest of the proton. At small x the relation between the entanglement entropy S ( x ) and the parton distribution x G ( x ) becomes very simple: S ( x ) = ln [ x G ( x ) ] .more » In this small x , large rapidity Y regime, all partonic microstates have equal probabilities—the proton is composed by an exponentially large number exp ( Δ Y ) of microstates that occur with equal and exponentially small probabilities exp ( - Δ Y ) , where Δ is defined by x G ( x ) ~ 1 / x Δ . For this equipartitioned state, the entanglement entropy is maximal—so at small x , deep inelastic scattering probes a maximally entangled state. Here, we propose the entanglement entropy as an observable that can be studied in deep inelastic scattering. This will then require event-by-event measurements of hadronic final states, and would allow to study the transformation of entanglement entropy into the Boltzmann one. We estimate that the proton is represented by the maximally entangled state at x ≤ 10 -3 ; this kinematic region will be amenable to studies at the Electron Ion Collider.« less

Deep inelastic scattering as a probe of entanglement

DOE PAGES

Kharzeev, Dmitri E.; Levin, Eugene M.

2017-06-03

Using nonlinear evolution equations of QCD, we compute the von Neumann entropy of the system of partons resolved by deep inelastic scattering at a given Bjorken x and momentum transfer q 2 = - Q 2 . We interpret the result as the entropy of entanglement between the spatial region probed by deep inelastic scattering and the rest of the proton. At small x the relation between the entanglement entropy S ( x ) and the parton distribution x G ( x ) becomes very simple: S ( x ) = ln [ x G ( x ) ] .more » In this small x , large rapidity Y regime, all partonic microstates have equal probabilities—the proton is composed by an exponentially large number exp ( Δ Y ) of microstates that occur with equal and exponentially small probabilities exp ( - Δ Y ) , where Δ is defined by x G ( x ) ~ 1 / x Δ . For this equipartitioned state, the entanglement entropy is maximal—so at small x , deep inelastic scattering probes a maximally entangled state. Here, we propose the entanglement entropy as an observable that can be studied in deep inelastic scattering. This will then require event-by-event measurements of hadronic final states, and would allow to study the transformation of entanglement entropy into the Boltzmann one. We estimate that the proton is represented by the maximally entangled state at x ≤ 10 -3 ; this kinematic region will be amenable to studies at the Electron Ion Collider.« less

Novel quantum phase transition from bounded to extensive entanglement

PubMed Central

Zhang, Zhao; Ahmadain, Amr

2017-01-01

The nature of entanglement in many-body systems is a focus of intense research with the observation that entanglement holds interesting information about quantum correlations in large systems and their relation to phase transitions. In particular, it is well known that although generic, many-body states have large, extensive entropy, ground states of reasonable local Hamiltonians carry much smaller entropy, often associated with the boundary length through the so-called area law. Here we introduce a continuous family of frustration-free Hamiltonians with exactly solvable ground states and uncover a remarkable quantum phase transition whereby the entanglement scaling changes from area law into extensively large entropy. This transition shows that entanglement in many-body systems may be enhanced under special circumstances with a potential for generating “useful” entanglement for the purpose of quantum computing and that the full implications of locality and its restrictions on possible ground states may hold further surprises. PMID:28461464

Novel quantum phase transition from bounded to extensive entanglement.

PubMed

Zhang, Zhao; Ahmadain, Amr; Klich, Israel

2017-05-16

The nature of entanglement in many-body systems is a focus of intense research with the observation that entanglement holds interesting information about quantum correlations in large systems and their relation to phase transitions. In particular, it is well known that although generic, many-body states have large, extensive entropy, ground states of reasonable local Hamiltonians carry much smaller entropy, often associated with the boundary length through the so-called area law. Here we introduce a continuous family of frustration-free Hamiltonians with exactly solvable ground states and uncover a remarkable quantum phase transition whereby the entanglement scaling changes from area law into extensively large entropy. This transition shows that entanglement in many-body systems may be enhanced under special circumstances with a potential for generating "useful" entanglement for the purpose of quantum computing and that the full implications of locality and its restrictions on possible ground states may hold further surprises.

Generalized entropies and the similarity of texts

NASA Astrophysics Data System (ADS)

Altmann, Eduardo G.; Dias, Laércio; Gerlach, Martin

2017-01-01

We show how generalized Gibbs-Shannon entropies can provide new insights on the statistical properties of texts. The universal distribution of word frequencies (Zipf’s law) implies that the generalized entropies, computed at the word level, are dominated by words in a specific range of frequencies. Here we show that this is the case not only for the generalized entropies but also for the generalized (Jensen-Shannon) divergences, used to compute the similarity between different texts. This finding allows us to identify the contribution of specific words (and word frequencies) for the different generalized entropies and also to estimate the size of the databases needed to obtain a reliable estimation of the divergences. We test our results in large databases of books (from the google n-gram database) and scientific papers (indexed by Web of Science).

An unbalanced spectra classification method based on entropy

NASA Astrophysics Data System (ADS)

Liu, Zhong-bao; Zhao, Wen-juan

2017-05-01

How to solve the problem of distinguishing the minority spectra from the majority of the spectra is quite important in astronomy. In view of this, an unbalanced spectra classification method based on entropy (USCM) is proposed in this paper to deal with the unbalanced spectra classification problem. USCM greatly improves the performances of the traditional classifiers on distinguishing the minority spectra as it takes the data distribution into consideration in the process of classification. However, its time complexity is exponential with the training size, and therefore, it can only deal with the problem of small- and medium-scale classification. How to solve the large-scale classification problem is quite important to USCM. It can be easily obtained by mathematical computation that the dual form of USCM is equivalent to the minimum enclosing ball (MEB), and core vector machine (CVM) is introduced, USCM based on CVM is proposed to deal with the large-scale classification problem. Several comparative experiments on the 4 subclasses of K-type spectra, 3 subclasses of F-type spectra and 3 subclasses of G-type spectra from Sloan Digital Sky Survey (SDSS) verify USCM and USCM based on CVM perform better than kNN (k nearest neighbor) and SVM (support vector machine) in dealing with the problem of rare spectra mining respectively on the small- and medium-scale datasets and the large-scale datasets.

Clues to understanding cold sensation: Thermodynamics and electrophysiological analysis of the cold receptor TRPM8

PubMed Central

Brauchi, Sebastian; Orio, Patricio; Latorre, Ramon

2004-01-01

The cold and menthol receptor, TRPM8, also designated CMR1, is a member of the transient receptor potential (TRP) family of excitatory ion channels. TRPM8 is a channel activated by cold temperatures, voltage, and menthol. In this study, we characterize the cold- and voltage-induced activation of TRPM8 channel in an attempt to identify the temperature- and voltage-dependent components involved in channel activation. Under equilibrium conditions, decreasing temperature has two effects. (i) It shifts the normalized conductance vs. voltage curves toward the left, along the voltage axis. This effect indicates that the degree of order is higher when the channel is in the open configuration. (ii) It increases the maximum channel open probability, suggesting that temperature affects both voltage-dependent and -independent pathways. In the temperature range between 18°C and 25°C, large changes in enthalpy (ΔH = -112 kcal/mol) and entropy (ΔS = -384 cal/mol K) accompany the activation process. The Q10 calculated in the same temperature range is 24. This thermodynamic analysis strongly suggests that the process of opening involves large conformational changes of the channel-forming protein. Therefore, the highly temperature-dependent transition between open and closed configurations is possible because enthalpy and entropy are both large and compensate each other. Our data also demonstrate that temperature and voltage interact allosterically to enhance channel opening. PMID:15492228

On the structure-bounded growth processes in plant populations.

PubMed

Kilian, H G; Kazda, M; Király, F; Kaufmann, D; Kemkemer, R; Bartkowiak, D

2010-07-01

If growing cells in plants are considered to be composed of increments (ICs) an extended version of the law of mass action can be formulated. It evidences that growth of plants runs optimal if the reaction-entropy term (entropy times the absolute temperature) matches the contact energy of ICs. Since these energies are small, thermal molecular movements facilitate via relaxation the removal of structure disturbances. Stem diameter distributions exhibit extra fluctuations likely to be caused by permanent constraints. Since the signal-response system enables in principle perfect optimization only within finite-sized cell ensembles, plants comprising relatively large cell numbers form a network of size-limited subsystems. The maximal number of these constituents depends both on genetic and environmental factors. Accounting for logistical structure-dynamics interrelations, equations can be formulated to describe the bimodal growth curves of very different plants. The reproduction of the S-bended growth curves verifies that the relaxation modes with a broad structure-controlled distribution freeze successively until finally growth is fully blocked thus bringing about "continuous solidification".

The detection of conformational disorder by thermal analysis

NASA Astrophysics Data System (ADS)

Wunderlich, B.

Conformational disorder in crystals is found in many molecules that possess a plurality of conformational isomers. Typical examples are linear macromolecules such as polyethylene, polytetrafluoroethylene and trans-1,4-polybutadiene; and small molecules such as paraffins, cycloparaffins, soaps, lipids and many liquid-crystal forming molecules. Conformational motion is often coupled with the cooperative creation of disorder. In this case a heat and entropy of transition is observed by thermal analysis. Levels of transition entropies can be estimated, assuming most of the disorder can be traced to conformational isomerism. In case there is conformational disorder frozen-in at low temperature, thermal analysis can be used to find the glass transition of a condis crystal. An Advanced Thermal Analysis System has been developed, and will be described that permits a detailed interpretation of the thermal analysis traces. It rests with the establishment of high quality heat capacity for the rigid solid state (vibration only) and the mobile liquid state (vibrations and large amplitude cooperative motion).

The detection of conformational disorder by thermal analysis

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

Wunderlich, B.

1988-01-01

Conformational disorder in crystals is found in many molecules that possess a plurality of conformational isomers. Typical examples are linear macromolecules such as polyethylene, polytetrafluoroethylene and trans-1,4-polybutadiene; and small molecules such as paraffins, cycloparaffins, soaps, lipids and many liquid-crystal forming molecules. Conformational motion is often coupled with the cooperative creation of disorder. In this case a heat and entropy of transition is observed by thermal analysis. Levels of transition entropies can be estimated, assuming most of the disorder can be traced to conformational isomerism. In case there is conformational disorder frozen-in at low temperature, thermal analysis can be used tomore » find the glass transition of a condis crystal. An Advanced Thermal Analysis System has been developed, and will be described that permits a detailed interpretation of the thermal analysis traces. It rests with the establishment of high quality heat capacity for the rigid solid state (vibration only) and the mobile liquid state (vibrations and large amplitude cooperative motion). 36 refs., 3 figs.« less

Financial time series analysis based on effective phase transfer entropy

NASA Astrophysics Data System (ADS)

Yang, Pengbo; Shang, Pengjian; Lin, Aijing

2017-02-01

Transfer entropy is a powerful technique which is able to quantify the impact of one dynamic system on another system. In this paper, we propose the effective phase transfer entropy method based on the transfer entropy method. We use simulated data to test the performance of this method, and the experimental results confirm that the proposed approach is capable of detecting the information transfer between the systems. We also explore the relationship between effective phase transfer entropy and some variables, such as data size, coupling strength and noise. The effective phase transfer entropy is positively correlated with the data size and the coupling strength. Even in the presence of a large amount of noise, it can detect the information transfer between systems, and it is very robust to noise. Moreover, this measure is indeed able to accurately estimate the information flow between systems compared with phase transfer entropy. In order to reflect the application of this method in practice, we apply this method to financial time series and gain new insight into the interactions between systems. It is demonstrated that the effective phase transfer entropy can be used to detect some economic fluctuations in the financial market. To summarize, the effective phase transfer entropy method is a very efficient tool to estimate the information flow between systems.

An entropy stable nodal discontinuous Galerkin method for the two dimensional shallow water equations on unstructured curvilinear meshes with discontinuous bathymetry

NASA Astrophysics Data System (ADS)

Wintermeyer, Niklas; Winters, Andrew R.; Gassner, Gregor J.; Kopriva, David A.

2017-07-01

We design an arbitrary high-order accurate nodal discontinuous Galerkin spectral element approximation for the non-linear two dimensional shallow water equations with non-constant, possibly discontinuous, bathymetry on unstructured, possibly curved, quadrilateral meshes. The scheme is derived from an equivalent flux differencing formulation of the split form of the equations. We prove that this discretization exactly preserves the local mass and momentum. Furthermore, combined with a special numerical interface flux function, the method exactly preserves the mathematical entropy, which is the total energy for the shallow water equations. By adding a specific form of interface dissipation to the baseline entropy conserving scheme we create a provably entropy stable scheme. That is, the numerical scheme discretely satisfies the second law of thermodynamics. Finally, with a particular discretization of the bathymetry source term we prove that the numerical approximation is well-balanced. We provide numerical examples that verify the theoretical findings and furthermore provide an application of the scheme for a partial break of a curved dam test problem.

Time dependence of Hawking radiation entropy

NASA Astrophysics Data System (ADS)

Page, Don N.

2013-09-01

If a black hole starts in a pure quantum state and evaporates completely by a unitary process, the von Neumann entropy of the Hawking radiation initially increases and then decreases back to zero when the black hole has disappeared. Here numerical results are given for an approximation to the time dependence of the radiation entropy under an assumption of fast scrambling, for large nonrotating black holes that emit essentially only photons and gravitons. The maximum of the von Neumann entropy then occurs after about 53.81% of the evaporation time, when the black hole has lost about 40.25% of its original Bekenstein-Hawking (BH) entropy (an upper bound for its von Neumann entropy) and then has a BH entropy that equals the entropy in the radiation, which is about 59.75% of the original BH entropy 4πM02, or about 7.509M02 ≈ 6.268 × 1076(M0/Msolar)2, using my 1976 calculations that the photon and graviton emission process into empty space gives about 1.4847 times the BH entropy loss of the black hole. Results are also given for black holes in initially impure states. If the black hole starts in a maximally mixed state, the von Neumann entropy of the Hawking radiation increases from zero up to a maximum of about 119.51% of the original BH entropy, or about 15.018M02 ≈ 1.254 × 1077(M0/Msolar)2, and then decreases back down to 4πM02 = 1.049 × 1077(M0/Msolar)2.

Reply to "Comment on `Route from discreteness to the continuum for the Tsallis q -entropy' "

NASA Astrophysics Data System (ADS)

Oikonomou, Thomas; Bagci, G. Baris

2018-06-01

It has been known for some time that the usual q -entropy Sq(n ) cannot be shown to converge to the continuous case. In Phys. Rev. E 97, 012104 (2018), 10.1103/PhysRevE.97.012104, we have shown that the discrete q -entropy S˜q(n ) converges to the continuous case when the total number of states are properly taken into account in terms of a convergence factor. Ou and Abe [previous Comment, Phys. Rev. E 97, 066101 (2018), 10.1103/PhysRevE.97.066101] noted that this form of the discrete q -entropy does not conform to the Shannon-Khinchin expandability axiom. As a reply, we note that the fulfillment or not of the expandability property by the discrete q -entropy strongly depends on the origin of the convergence factor, presenting an example in which S˜q(n ) is expandable.

Entropy stable discontinuous interfaces coupling for the three-dimensional compressible Navier-Stokes equations

NASA Astrophysics Data System (ADS)

Parsani, Matteo; Carpenter, Mark H.; Nielsen, Eric J.

2015-06-01

Non-linear entropy stability and a summation-by-parts (SBP) framework are used to derive entropy stable interior interface coupling for the semi-discretized three-dimensional (3D) compressible Navier-Stokes equations. A complete semi-discrete entropy estimate for the interior domain is achieved combining a discontinuous entropy conservative operator of any order [1,2] with an entropy stable coupling condition for the inviscid terms, and a local discontinuous Galerkin (LDG) approach with an interior penalty (IP) procedure for the viscous terms. The viscous penalty contributions scale with the inverse of the Reynolds number (Re) so that for Re → ∞ their contributions vanish and only the entropy stable inviscid interface penalty term is recovered. This paper extends the interface couplings presented [1,2] and provides a simple and automatic way to compute the magnitude of the viscous IP term. The approach presented herein is compatible with any diagonal norm summation-by-parts (SBP) spatial operator, including finite element, finite volume, finite difference schemes and the class of high-order accurate methods which include the large family of discontinuous Galerkin discretizations and flux reconstruction schemes.

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

PubMed

Zhang, Meng; Liu, Lin

2018-05-03

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. © 2018 IOP Publishing Ltd.

Entropic lattice Boltzmann representations required to recover Navier-Stokes flows.

PubMed

Keating, Brian; Vahala, George; Yepez, Jeffrey; Soe, Min; Vahala, Linda

2007-03-01

There are two disparate formulations of the entropic lattice Boltzmann scheme: one of these theories revolves around the analog of the discrete Boltzmann H function of standard extensive statistical mechanics, while the other revolves around the nonextensive Tsallis entropy. It is shown here that it is the nonenforcement of the pressure tensor moment constraints that lead to extremizations of entropy resulting in Tsallis-like forms. However, with the imposition of the pressure tensor moment constraint, as is fundamentally necessary for the recovery of the Navier-Stokes equations, it is proved that the entropy function must be of the discrete Boltzmann form. Three-dimensional simulations are performed which illustrate some of the differences between standard lattice Boltzmann and entropic lattice Boltzmann schemes, as well as the role played by the number of phase-space velocities used in the discretization.

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

NASA Astrophysics Data System (ADS)

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.

Quantifying ‘Causality’ in Complex Systems: Understanding Transfer Entropy

PubMed Central

Abdul Razak, Fatimah; Jensen, Henrik Jeldtoft

2014-01-01

‘Causal’ direction is of great importance when dealing with complex systems. Often big volumes of data in the form of time series are available and it is important to develop methods that can inform about possible causal connections between the different observables. Here we investigate the ability of the Transfer Entropy measure to identify causal relations embedded in emergent coherent correlations. We do this by firstly applying Transfer Entropy to an amended Ising model. In addition we use a simple Random Transition model to test the reliability of Transfer Entropy as a measure of ‘causal’ direction in the presence of stochastic fluctuations. In particular we systematically study the effect of the finite size of data sets. PMID:24955766

Numerical Uncertainties in the Simulation of Reversible Isentropic Processes and Entropy Conservation.

NASA Astrophysics Data System (ADS)

Johnson, Donald R.; Lenzen, Allen J.; Zapotocny, Tom H.; Schaack, Todd K.

2000-11-01

A challenge common to weather, climate, and seasonal numerical prediction is the need to simulate accurately reversible isentropic processes in combination with appropriate determination of sources/sinks of energy and entropy. Ultimately, this task includes the distribution and transport of internal, gravitational, and kinetic energies, the energies of water substances in all forms, and the related thermodynamic processes of phase changes involved with clouds, including condensation, evaporation, and precipitation processes.All of the processes noted above involve the entropies of matter, radiation, and chemical substances, conservation during transport, and/or changes in entropies by physical processes internal to the atmosphere. With respect to the entropy of matter, a means to study a model's accuracy in simulating internal hydrologic processes is to determine its capability to simulate the appropriate conservation of potential and equivalent potential temperature as surrogates of dry and moist entropy under reversible adiabatic processes in which clouds form, evaporate, and precipitate. In this study, a statistical strategy utilizing the concept of `pure error' is set forth to assess the numerical accuracies of models to simulate reversible processes during 10-day integrations of the global circulation corresponding to the global residence time of water vapor. During the integrations, the sums of squared differences between equivalent potential temperature e numerically simulated by the governing equations of mass, energy, water vapor, and cloud water and a proxy equivalent potential temperature te numerically simulated as a conservative property are monitored. Inspection of the differences of e and te in time and space and the relative frequency distribution of the differences details bias and random errors that develop from nonlinear numerical inaccuracies in the advection and transport of potential temperature and water substances within the global atmosphere.A series of nine global simulations employing various versions of Community Climate Models CCM2 and CCM3-all Eulerian spectral numerics, all semi-Lagrangian numerics, mixed Eulerian spectral, and semi-Lagrangian numerics-and the University of Wisconsin-Madison (UW) isentropic-sigma gridpoint model provides an interesting comparison of numerical accuracies in the simulation of reversibility. By day 10, large bias and random differences were identified in the simulation of reversible processes in all of the models except for the UW isentropic-sigma model. The CCM2 and CCM3 simulations yielded systematic differences that varied zonally, vertically, and temporally. Within the comparison, the UW isentropic-sigma model was superior in transporting water vapor and cloud water/ice and in simulating reversibility involving the conservation of dry and moist entropy. The only relative frequency distribution of differences that appeared optimal, in that the distribution remained unbiased and equilibrated with minimal variance as it remained statistically stationary, was the distribution from the UW isentropic-sigma model. All other distributions revealed nonstationary characteristics with spreading and/or shifting of the maxima as the biases and variances of the numerical differences of e and te amplified.

Entropy and biological systems: experimentally-investigated entropy-driven stacking of plant photosynthetic membranes.

PubMed

Jia, Husen; Liggins, John R; Chow, Wah Soon

2014-02-24

According to the Second Law of Thermodynamics, an overall increase of entropy contributes to the driving force for any physicochemical process, but entropy has seldom been investigated in biological systems. Here, for the first time, we apply Isothermal Titration Calorimetry (ITC) to investigate the Mg(2+)-induced spontaneous stacking of photosynthetic membranes isolated from spinach leaves. After subtracting a large endothermic interaction of MgCl₂ with membranes, unrelated to stacking, we demonstrate that the enthalpy change (heat change at constant pressure) is zero or marginally positive or negative. This first direct experimental evidence strongly suggests that an entropy increase significantly drives membrane stacking in this ordered biological structure. Possible mechanisms for the entropy increase include: (i) the attraction between discrete oppositely-charged areas, releasing counterions; (ii) the release of loosely-bound water molecules from the inter-membrane gap; (iii) the increased orientational freedom of previously-aligned water dipoles; and (iv) the lateral rearrangement of membrane components.

Entropy and biological systems: Experimentally-investigated entropy-driven stacking of plant photosynthetic membranes

PubMed Central

Jia, Husen; Liggins, John R.; Chow, Wah Soon

2014-01-01

According to the Second Law of Thermodynamics, an overall increase of entropy contributes to the driving force for any physicochemical process, but entropy has seldom been investigated in biological systems. Here, for the first time, we apply Isothermal Titration Calorimetry (ITC) to investigate the Mg2+-induced spontaneous stacking of photosynthetic membranes isolated from spinach leaves. After subtracting a large endothermic interaction of MgCl2 with membranes, unrelated to stacking, we demonstrate that the enthalpy change (heat change at constant pressure) is zero or marginally positive or negative. This first direct experimental evidence strongly suggests that an entropy increase significantly drives membrane stacking in this ordered biological structure. Possible mechanisms for the entropy increase include: (i) the attraction between discrete oppositely-charged areas, releasing counterions; (ii) the release of loosely-bound water molecules from the inter-membrane gap; (iii) the increased orientational freedom of previously-aligned water dipoles; and (iv) the lateral rearrangement of membrane components. PMID:24561561

Quantifying complexity of financial short-term time series by composite multiscale entropy measure

NASA Astrophysics Data System (ADS)

Niu, Hongli; Wang, Jun

2015-05-01

It is significant to study the complexity of financial time series since the financial market is a complex evolved dynamic system. Multiscale entropy is a prevailing method used to quantify the complexity of a time series. Due to its less reliability of entropy estimation for short-term time series at large time scales, a modification method, the composite multiscale entropy, is applied to the financial market. To qualify its effectiveness, its applications in the synthetic white noise and 1 / f noise with different data lengths are reproduced first in the present paper. Then it is introduced for the first time to make a reliability test with two Chinese stock indices. After conducting on short-time return series, the CMSE method shows the advantages in reducing deviations of entropy estimation and demonstrates more stable and reliable results when compared with the conventional MSE algorithm. Finally, the composite multiscale entropy of six important stock indices from the world financial markets is investigated, and some useful and interesting empirical results are obtained.

Black hole entropy and Lorentz-diffeomorphism Noether charge

NASA Astrophysics Data System (ADS)

Jacobson, Ted; Mohd, Arif

2015-12-01

We show that, in the first or second order orthonormal frame formalism, black hole entropy is the horizon Noether charge for a combination of diffeomorphism and local Lorentz symmetry involving the Lie derivative of the frame. The Noether charge for diffeomorphisms alone is unsuitable, since a regular frame cannot be invariant under the flow of the Killing field at the bifurcation surface. We apply this formalism to Lagrangians polynomial in wedge products of the frame field 1-form and curvature 2-form, including general relativity, Lovelock gravity, and "topological" terms in four dimensions.

Exploration of the Maximum Entropy/Optimal Projection Approach to Control Design Synthesis for Large Space Structures.

DTIC Science & Technology

1985-02-01

Energy Analysis , a branch of dynamic modal analysis developed for analyzing acoustic vibration problems, its present stage of development embodies a...Maximum Entropy Stochastic Modelling and Reduced-Order Design Synthesis is a rigorous new approach to this class of problems. Inspired by Statistical

Thermodynamics of Mixing Primary Alkanolamines with Water.

PubMed

Idrissi, Abdenacer; Jedlovszky, Pal

2018-05-17

The volume, energy, entropy, and Helmholtz free energy of mixing of the seven simplest primary alkanolamine molecules, i.e., MEA, MIPA, 2A1P, ABU, AMP, AMP2, and 1A2B with water is investigated by extensive computer simulations and thermodynamic integration. To check the force field dependence of the results, all calculations are repeated with two commonly used water models, namely SPC/E and TIP4P. The obtained results show that the thermodynamics of mixing of alkanolamines and water is largely independent from the type of the alkanolamine molecule. The Helmholtz free energy of mixing is found to be negative for all alkanolamines at every composition, in accordance with the experimentally known full miscibility of these molecules and water. This free energy decrease occurring upon mixing is found to be clearly of energetic origin, as the energy of mixing always turns out to be negative in the entire composition range, while the entropy of mixing is also negative up to high alkanolamine mole fractions. The obtained results suggest that alkanolamines form, on average, stronger hydrogen bonds with water than what is formed by two water molecules, and they induce some ordering of the hydrating water molecules both through the hydrophobic hydration of their side chains and through the strong hydrogen bonding.

On relativistic generalization of Perelman's W-entropy and thermodynamic description of gravitational fields and cosmology

NASA Astrophysics Data System (ADS)

Ruchin, Vyacheslav; Vacaru, Olivia; Vacaru, Sergiu I.

2017-03-01

Using double 2+2 and 3+1 nonholonomic fibrations on Lorentz manifolds, we extend the concept of W-entropy for gravitational fields in general relativity (GR). Such F- and W-functionals were introduced in the Ricci flow theory of three dimensional (3-d) Riemannian metrics by Perelman (the entropy formula for the Ricci flow and its geometric applications. arXiv:math.DG/0211159). Non-relativistic 3-d Ricci flows are characterized by associated statistical thermodynamical values determined by W-entropy. Generalizations for geometric flows of 4-d pseudo-Riemannian metrics are considered for models with local thermodynamical equilibrium and separation of dissipative and non-dissipative processes in relativistic hydrodynamics. The approach is elaborated in the framework of classical field theories (relativistic continuum and hydrodynamic models) without an underlying kinetic description, which will be elaborated in other work. The 3+1 splitting allows us to provide a general relativistic definition of gravitational entropy in the Lyapunov-Perelman sense. It increases monotonically as structure forms in the Universe. We can formulate a thermodynamic description of exact solutions in GR depending, in general, on all spacetime coordinates. A corresponding 2+2 splitting with nonholonomic deformation of linear connection and frame structures is necessary for generating in very general form various classes of exact solutions of the Einstein and general relativistic geometric flow equations. Finally, we speculate on physical macrostates and microstate interpretations of the W-entropy in GR, geometric flow theories and possible connections to string theory (a second unsolved problem also contained in Perelman's work) in Polyakov's approach.

Hydraulic effects in a radiative atmosphere with ionization

NASA Astrophysics Data System (ADS)

Bhat, P.; Brandenburg, A.

2016-03-01

Context. In his 1978 paper, Eugene Parker postulated the need for hydraulic downward motion to explain magnetic flux concentrations at the solar surface. A similar process has also recently been seen in simplified (e.g., isothermal) models of flux concentrations from the negative effective magnetic pressure instability (NEMPI). Aims: We study the effects of partial ionization near the radiative surface on the formation of these magnetic flux concentrations. Methods: We first obtain one-dimensional (1D) equilibrium solutions using either a Kramers-like opacity or the H- opacity. The resulting atmospheres are then used as initial conditions in two-dimensional (2D) models where flows are driven by an imposed gradient force that resembles a localized negative pressure in the form of a blob. To isolate the effects of partial ionization and radiation, we ignore turbulence and convection. Results: Because of partial ionization, an unstable stratification always forms near the surface. We show that the extrema in the specific entropy profiles correspond to the extrema in the degree of ionization. In the 2D models without partial ionization, strong flux concentrations form just above the height where the blob is placed. Interestingly, in models with partial ionization, such flux concentrations always form at the surface well above the blob. This is due to the corresponding negative gradient in specific entropy. Owing to the absence of turbulence, the downflows reach transonic speeds. Conclusions: We demonstrate that, together with density stratification, the imposed source of negative pressure drives the formation of flux concentrations. We find that the inclusion of partial ionization affects the entropy profile dramatically, causing strong flux concentrations to form closer to the surface. We speculate that turbulence effects are needed to limit the strength of flux concentrations and homogenize the specific entropy to a stratification that is close to marginal.

Stochastic modeling and control system designs of the NASA/MSFC Ground Facility for large space structures: The maximum entropy/optimal projection approach

NASA Technical Reports Server (NTRS)

Hsia, Wei-Shen

1986-01-01

In the Control Systems Division of the Systems Dynamics Laboratory of the NASA/MSFC, a Ground Facility (GF), in which the dynamics and control system concepts being considered for Large Space Structures (LSS) applications can be verified, was designed and built. One of the important aspects of the GF is to design an analytical model which will be as close to experimental data as possible so that a feasible control law can be generated. Using Hyland's Maximum Entropy/Optimal Projection Approach, a procedure was developed in which the maximum entropy principle is used for stochastic modeling and the optimal projection technique is used for a reduced-order dynamic compensator design for a high-order plant.

Carnot to Clausius: Caloric to Entropy

ERIC Educational Resources Information Center

Newburgh, Ronald

2009-01-01

This paper discusses how the Carnot engine led to the formulation of the second law of thermodynamics and entropy. The operation of the engine is analysed both in terms of heat as the caloric fluid and heat as a form of energy. A keystone of Carnot's thinking was the absolute conservation of caloric. Although the Carnot analysis was partly…

Time dependence of Hawking radiation entropy

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

Page, Don N., E-mail: profdonpage@gmail.com

2013-09-01

If a black hole starts in a pure quantum state and evaporates completely by a unitary process, the von Neumann entropy of the Hawking radiation initially increases and then decreases back to zero when the black hole has disappeared. Here numerical results are given for an approximation to the time dependence of the radiation entropy under an assumption of fast scrambling, for large nonrotating black holes that emit essentially only photons and gravitons. The maximum of the von Neumann entropy then occurs after about 53.81% of the evaporation time, when the black hole has lost about 40.25% of its originalmore » Bekenstein-Hawking (BH) entropy (an upper bound for its von Neumann entropy) and then has a BH entropy that equals the entropy in the radiation, which is about 59.75% of the original BH entropy 4πM{sub 0}{sup 2}, or about 7.509M{sub 0}{sup 2} ≈ 6.268 × 10{sup 76}(M{sub 0}/M{sub s}un){sup 2}, using my 1976 calculations that the photon and graviton emission process into empty space gives about 1.4847 times the BH entropy loss of the black hole. Results are also given for black holes in initially impure states. If the black hole starts in a maximally mixed state, the von Neumann entropy of the Hawking radiation increases from zero up to a maximum of about 119.51% of the original BH entropy, or about 15.018M{sub 0}{sup 2} ≈ 1.254 × 10{sup 77}(M{sub 0}/M{sub s}un){sup 2}, and then decreases back down to 4πM{sub 0}{sup 2} = 1.049 × 10{sup 77}(M{sub 0}/M{sub s}un){sup 2}.« less

Mass Distribution in Galaxy Cluster Cores

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

Hogan, M. T.; McNamara, B. R.; Pulido, F.

Many processes within galaxy clusters, such as those believed to govern the onset of thermally unstable cooling and active galactic nucleus feedback, are dependent upon local dynamical timescales. However, accurate mapping of the mass distribution within individual clusters is challenging, particularly toward cluster centers where the total mass budget has substantial radially dependent contributions from the stellar ( M {sub *}), gas ( M {sub gas}), and dark matter ( M {sub DM}) components. In this paper we use a small sample of galaxy clusters with deep Chandra observations and good ancillary tracers of their gravitating mass at both largemore » and small radii to develop a method for determining mass profiles that span a wide radial range and extend down into the central galaxy. We also consider potential observational pitfalls in understanding cooling in hot cluster atmospheres, and find tentative evidence for a relationship between the radial extent of cooling X-ray gas and nebular H α emission in cool-core clusters. At large radii the entropy profiles of our clusters agree with the baseline power law of K ∝ r {sup 1.1} expected from gravity alone. At smaller radii our entropy profiles become shallower but continue with a power law of the form K ∝ r {sup 0.67} down to our resolution limit. Among this small sample of cool-core clusters we therefore find no support for the existence of a central flat “entropy floor.”.« less

Small-window parametric imaging based on information entropy for ultrasound tissue characterization

PubMed Central

Tsui, Po-Hsiang; Chen, Chin-Kuo; Kuo, Wen-Hung; Chang, King-Jen; Fang, Jui; Ma, Hsiang-Yang; Chou, Dean

2017-01-01

Constructing ultrasound statistical parametric images by using a sliding window is a widely adopted strategy for characterizing tissues. Deficiency in spatial resolution, the appearance of boundary artifacts, and the prerequisite data distribution limit the practicability of statistical parametric imaging. In this study, small-window entropy parametric imaging was proposed to overcome the above problems. Simulations and measurements of phantoms were executed to acquire backscattered radiofrequency (RF) signals, which were processed to explore the feasibility of small-window entropy imaging in detecting scatterer properties. To validate the ability of entropy imaging in tissue characterization, measurements of benign and malignant breast tumors were conducted (n = 63) to compare performances of conventional statistical parametric (based on Nakagami distribution) and entropy imaging by the receiver operating characteristic (ROC) curve analysis. The simulation and phantom results revealed that entropy images constructed using a small sliding window (side length = 1 pulse length) adequately describe changes in scatterer properties. The area under the ROC for using small-window entropy imaging to classify tumors was 0.89, which was higher than 0.79 obtained using statistical parametric imaging. In particular, boundary artifacts were largely suppressed in the proposed imaging technique. Entropy enables using a small window for implementing ultrasound parametric imaging. PMID:28106118

Dual-threshold segmentation using Arimoto entropy based on chaotic bee colony optimization

NASA Astrophysics Data System (ADS)

Li, Li

2018-03-01

In order to extract target from complex background more quickly and accurately, and to further improve the detection effect of defects, a method of dual-threshold segmentation using Arimoto entropy based on chaotic bee colony optimization was proposed. Firstly, the method of single-threshold selection based on Arimoto entropy was extended to dual-threshold selection in order to separate the target from the background more accurately. Then intermediate variables in formulae of Arimoto entropy dual-threshold selection was calculated by recursion to eliminate redundant computation effectively and to reduce the amount of calculation. Finally, the local search phase of artificial bee colony algorithm was improved by chaotic sequence based on tent mapping. The fast search for two optimal thresholds was achieved using the improved bee colony optimization algorithm, thus the search could be accelerated obviously. A large number of experimental results show that, compared with the existing segmentation methods such as multi-threshold segmentation method using maximum Shannon entropy, two-dimensional Shannon entropy segmentation method, two-dimensional Tsallis gray entropy segmentation method and multi-threshold segmentation method using reciprocal gray entropy, the proposed method can segment target more quickly and accurately with superior segmentation effect. It proves to be an instant and effective method for image segmentation.

Small-window parametric imaging based on information entropy for ultrasound tissue characterization

NASA Astrophysics Data System (ADS)

Tsui, Po-Hsiang; Chen, Chin-Kuo; Kuo, Wen-Hung; Chang, King-Jen; Fang, Jui; Ma, Hsiang-Yang; Chou, Dean

2017-01-01

Constructing ultrasound statistical parametric images by using a sliding window is a widely adopted strategy for characterizing tissues. Deficiency in spatial resolution, the appearance of boundary artifacts, and the prerequisite data distribution limit the practicability of statistical parametric imaging. In this study, small-window entropy parametric imaging was proposed to overcome the above problems. Simulations and measurements of phantoms were executed to acquire backscattered radiofrequency (RF) signals, which were processed to explore the feasibility of small-window entropy imaging in detecting scatterer properties. To validate the ability of entropy imaging in tissue characterization, measurements of benign and malignant breast tumors were conducted (n = 63) to compare performances of conventional statistical parametric (based on Nakagami distribution) and entropy imaging by the receiver operating characteristic (ROC) curve analysis. The simulation and phantom results revealed that entropy images constructed using a small sliding window (side length = 1 pulse length) adequately describe changes in scatterer properties. The area under the ROC for using small-window entropy imaging to classify tumors was 0.89, which was higher than 0.79 obtained using statistical parametric imaging. In particular, boundary artifacts were largely suppressed in the proposed imaging technique. Entropy enables using a small window for implementing ultrasound parametric imaging.

On the Maxwellian distribution, symmetric form, and entropy conservation for the Euler equations

NASA Technical Reports Server (NTRS)

Deshpande, S. M.

1986-01-01

The Euler equations of gas dynamics have some very interesting properties in that the flux vector is a homogeneous function of the unknowns and the equations can be cast in symmetric hyperbolic form and satisfy the entropy conservation. The Euler equations are the moments of the Boltzmann equation of the kinetic theory of gases when the velocity distribution function is a Maxwellian. The present paper shows the relationship between the symmetrizability and the Maxwellian velocity distribution. The entropy conservation is in terms of the H-function, which is a slight modification of the H-function first introduced by Boltzmann in his famous H-theorem. In view of the H-theorem, it is suggested that the development of total H-diminishing (THD) numerical methods may be more profitable than the usual total variation diminishing (TVD) methods for obtaining wiggle-free solutions.

Using ordinal partition transition networks to analyze ECG data

NASA Astrophysics Data System (ADS)

Kulp, Christopher W.; Chobot, Jeremy M.; Freitas, Helena R.; Sprechini, Gene D.

2016-07-01

Electrocardiogram (ECG) data from patients with a variety of heart conditions are studied using ordinal pattern partition networks. The ordinal pattern partition networks are formed from the ECG time series by symbolizing the data into ordinal patterns. The ordinal patterns form the nodes of the network and edges are defined through the time ordering of the ordinal patterns in the symbolized time series. A network measure, called the mean degree, is computed from each time series-generated network. In addition, the entropy and number of non-occurring ordinal patterns (NFP) is computed for each series. The distribution of mean degrees, entropies, and NFPs for each heart condition studied is compared. A statistically significant difference between healthy patients and several groups of unhealthy patients with varying heart conditions is found for the distributions of the mean degrees, unlike for any of the distributions of the entropies or NFPs.

Vibrational entropy of a protein: large differences between distinct conformations.

PubMed

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

2015-01-13

In this article, it is investigated whether vibrational entropy (VE) is an important contribution to the free energy of globular proteins at ambient conditions. VE represents the major configurational-entropy contribution of these proteins. By definition, it is an average of the configurational entropies of the protein within single minima of the energy landscape, weighted by their occupation probabilities. Its large part originates from thermal motion of flexible torsion angles giving rise to the finite peak widths observed in torsion angle distributions. While VE may affect the equilibrium properties of proteins, it is usually neglected in numerical calculations as its consideration is difficult. Moreover, it is sometimes believed that all well-packed conformations of a globular protein have similar VE anyway. Here, we measure explicitly the VE for six different conformations from simulation data of a test protein. Estimates are obtained using the quasi-harmonic approximation for three coordinate sets, Cartesian, bond-angle-torsion (BAT), and a new set termed rotamer-degeneracy lifted BAT coordinates by us. The new set gives improved estimates as it overcomes a known shortcoming of the quasi-harmonic approximation caused by multiply populated rotamer states, and it may serve for VE estimation of macromolecules in a very general context. The obtained VE values depend considerably on the type of coordinates used. However, for all coordinate sets we find large entropy differences between the conformations, of the order of the overall stability of the protein. This result may have important implications on the choice of free energy expressions used in software for protein structure prediction, protein design, and NMR refinement.

Lossless quantum data compression with exponential penalization: an operational interpretation of the quantum Rényi entropy.

PubMed

Bellomo, Guido; Bosyk, Gustavo M; Holik, Federico; Zozor, Steeve

2017-11-07

Based on the problem of quantum data compression in a lossless way, we present here an operational interpretation for the family of quantum Rényi entropies. In order to do this, we appeal to a very general quantum encoding scheme that satisfies a quantum version of the Kraft-McMillan inequality. Then, in the standard situation, where one is intended to minimize the usual average length of the quantum codewords, we recover the known results, namely that the von Neumann entropy of the source bounds the average length of the optimal codes. Otherwise, we show that by invoking an exponential average length, related to an exponential penalization over large codewords, the quantum Rényi entropies arise as the natural quantities relating the optimal encoding schemes with the source description, playing an analogous role to that of von Neumann entropy.

Effect of extreme data loss on heart rate signals quantified by entropy analysis

NASA Astrophysics Data System (ADS)

Li, Yu; Wang, Jun; Li, Jin; Liu, Dazhao

2015-02-01

The phenomenon of data loss always occurs in the analysis of large databases. Maintaining the stability of analysis results in the event of data loss is very important. In this paper, we used a segmentation approach to generate a synthetic signal that is randomly wiped from data according to the Gaussian distribution and the exponential distribution of the original signal. Then, the logistic map is used as verification. Finally, two methods of measuring entropy-base-scale entropy and approximate entropy-are comparatively analyzed. Our results show the following: (1) Two key parameters-the percentage and the average length of removed data segments-can change the sequence complexity according to logistic map testing. (2) The calculation results have preferable stability for base-scale entropy analysis, which is not sensitive to data loss. (3) The loss percentage of HRV signals should be controlled below the range (p = 30 %), which can provide useful information in clinical applications.

Min-entropy uncertainty relation for finite-size cryptography

NASA Astrophysics Data System (ADS)

Ng, Nelly Huei Ying; Berta, Mario; Wehner, Stephanie

2012-10-01

Apart from their foundational significance, entropic uncertainty relations play a central role in proving the security of quantum cryptographic protocols. Of particular interest are therefore relations in terms of the smooth min-entropy for Bennett-Brassard 1984 (BB84) and six-state encodings. The smooth min-entropy Hminɛ(X/B) quantifies the negative logarithm of the probability for an attacker B to guess X, except with a small failure probability ɛ. Previously, strong uncertainty relations were obtained which are valid in the limit of large block lengths. Here, we prove an alternative uncertainty relation in terms of the smooth min-entropy that is only marginally less strong but has the crucial property that it can be applied to rather small block lengths. This paves the way for a practical implementation of many cryptographic protocols. As part of our proof we show tight uncertainty relations for a family of Rényi entropies that may be of independent interest.

Thermodynamics of antagonist binding to rat muscarinic M2 receptors: antimuscarinics of the pridinol, sila-pridinol, diphenidol and sila-diphenidol type.

PubMed Central

Waelbroeck, M.; Camus, J.; Tastenoy, M.; Lambrecht, G.; Mutschler, E.; Kropfgans, M.; Sperlich, J.; Wiesenberger, F.; Tacke, R.; Christophe, J.

1993-01-01

1. We studied the effect of temperature on the binding to rat heart M2 muscarinic receptors of antagonists related to the carbon/silicon pairs pridinol/sila-pridinol and diphenidol/sila-diphenidol (including three germanium compounds) and six structurally related pairs of enantiomers [(R)- and (S)-procyclidine, (R)- and (S)-trihexyphenidyl, (R)- and (S)-tricyclamol, (R)- and (S)-trihexyphenidyl methiodide, (R)- and (S)-hexahydro-diphenidol and (R)- and (S)-hexbutinol]. Binding affinities were determined in competition experiments using [3H]-N-methyl-scopolamine chloride as radioligand. The reference drugs were scopolamine and N-methyl-scopolamine bromide. 2. The affinity of the antagonists either increased or decreased with temperature. van't Hoff plots were linear in the 278-310 degrees K temperature range. Binding of all antagonists was entropy driven. Enthalpy changes varied from large negative values (down to -29 kJ mol-1) to large positive values (up to +30 kJ mol-1). 3. (R)-configurated drugs had a 10 to 100 fold greater affinity for M2 receptors than the corresponding (S)-enantiomers. Enthalpy and entropy changes of the respective enantiomers were different but no consistent pattern was observed. 4. When silanols (R3SiOH) were compared to carbinols (R3COH), the affinity increase caused by C/Si exchange varied between 3 and 10 fold for achiral drugs but was negligible in the case of chiral drugs. Silanols induced more favourable enthalpy and less favourable entropy changes than the corresponding carbinols when binding. Organogermanium compounds (R4Ge) when compared to their silicon counterparts (R4Si) showed no significant difference in affinity as well as in enthalpy and entropy changes. 5. Exchange of a cyclohexyl by a phenyl moiety was associated with an increase or a decrease in drug affinity (depending on the absolute configuration in the case of chiral drugs) and generally also with a more favourable enthalpy change and a less favourable entropy change of drug binding. 6. Replacement of a pyrrolidino by a piperidino group and increasing the length of the alkylene chain bridging the amino group and the central carbon or silicon atom were associated with either an increase or a decrease of entropy and enthalpy changes of drug binding. However, there was no clear correlation between these structural variations and the thermodynamic effects. 7. Taken together, these results suggest that hydrogen bond-forming OH groups and, to a lesser extent, polarizable phenyl groups contribute significantly to the thermodynamics of interactions between these classes of muscarinic antagonists and M2 muscarinic receptors. PMID:8102927

Optimization and large scale computation of an entropy-based moment closure

NASA Astrophysics Data System (ADS)

Kristopher Garrett, C.; Hauck, Cory; Hill, Judith

2015-12-01

We present computational advances and results in the implementation of an entropy-based moment closure, MN, in the context of linear kinetic equations, with an emphasis on heterogeneous and large-scale computing platforms. Entropy-based closures are known in several cases to yield more accurate results than closures based on standard spectral approximations, such as PN, but the computational cost is generally much higher and often prohibitive. Several optimizations are introduced to improve the performance of entropy-based algorithms over previous implementations. These optimizations include the use of GPU acceleration and the exploitation of the mathematical properties of spherical harmonics, which are used as test functions in the moment formulation. To test the emerging high-performance computing paradigm of communication bound simulations, we present timing results at the largest computational scales currently available. These results show, in particular, load balancing issues in scaling the MN algorithm that do not appear for the PN algorithm. We also observe that in weak scaling tests, the ratio in time to solution of MN to PN decreases.

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

Hu, Dehua; Liu, Qing; Tisdale, Jeremy

This paper reports Seebeck effects driven by both surface polarization difference and entropy difference by using intramolecular charge-transfer states in n-type and p-type conjugated polymers, namely IIDT and IIDDT, based on vertical conductor/polymer/conductor thin-film devices. Large Seebeck coefficients of -898 V/K and 1300 V/K from are observed from n-type IIDT p-type IIDDT, respectively, when the charge-transfer states are generated by a white light illumination of 100 mW/cm2. Simultaneously, electrical conductivities are increased from almost insulating states in dark condition to conducting states under photoexcitation in both n-type IIDT and p-type IIDDT devices. We find that the intramolecular charge-transfer states canmore » largely enhance Seebeck effects in the n-type IIDT and p-type IIDDT devices driven by both surface polarization difference and entropy difference. Furthermore, the Seebeck effects can be shifted between polarization and entropy regimes when electrical conductivities are changed. This reveals a new concept to develop Seebeck effects by controlling polarization and entropy regimes based on charge-transfer states in vertical conductor/polymer/conductor thin-film devices.« less

Optimization and large scale computation of an entropy-based moment closure

DOE PAGES

Hauck, Cory D.; Hill, Judith C.; Garrett, C. Kristopher

2015-09-10

We present computational advances and results in the implementation of an entropy-based moment closure, M N, in the context of linear kinetic equations, with an emphasis on heterogeneous and large-scale computing platforms. Entropy-based closures are known in several cases to yield more accurate results than closures based on standard spectral approximations, such as P N, but the computational cost is generally much higher and often prohibitive. Several optimizations are introduced to improve the performance of entropy-based algorithms over previous implementations. These optimizations include the use of GPU acceleration and the exploitation of the mathematical properties of spherical harmonics, which aremore » used as test functions in the moment formulation. To test the emerging high-performance computing paradigm of communication bound simulations, we present timing results at the largest computational scales currently available. Lastly, these results show, in particular, load balancing issues in scaling the M N algorithm that do not appear for the P N algorithm. We also observe that in weak scaling tests, the ratio in time to solution of M N to P N decreases.« less

Self-Similar Random Process and Chaotic Behavior In Serrated Flow of High Entropy Alloys

PubMed Central

Chen, Shuying; Yu, Liping; Ren, Jingli; Xie, Xie; Li, Xueping; Xu, Ying; Zhao, Guangfeng; Li, Peizhen; Yang, Fuqian; Ren, Yang; Liaw, Peter K.

2016-01-01

The statistical and dynamic analyses of the serrated-flow behavior in the nanoindentation of a high-entropy alloy, Al0.5CoCrCuFeNi, at various holding times and temperatures, are performed to reveal the hidden order associated with the seemingly-irregular intermittent flow. Two distinct types of dynamics are identified in the high-entropy alloy, which are based on the chaotic time-series, approximate entropy, fractal dimension, and Hurst exponent. The dynamic plastic behavior at both room temperature and 200 °C exhibits a positive Lyapunov exponent, suggesting that the underlying dynamics is chaotic. The fractal dimension of the indentation depth increases with the increase of temperature, and there is an inflection at the holding time of 10 s at the same temperature. A large fractal dimension suggests the concurrent nucleation of a large number of slip bands. In particular, for the indentation with the holding time of 10 s at room temperature, the slip process evolves as a self-similar random process with a weak negative correlation similar to a random walk. PMID:27435922

Self-similar random process and chaotic behavior in serrated flow of high entropy alloys

DOE PAGES

Chen, Shuying; Yu, Liping; Ren, Jingli; ...

2016-07-20

Here, the statistical and dynamic analyses of the serrated-flow behavior in the nanoindentation of a high-entropy alloy, Al 0.5CoCrCuFeNi, at various holding times and temperatures, are performed to reveal the hidden order associated with the seemingly-irregular intermittent flow. Two distinct types of dynamics are identified in the high-entropy alloy, which are based on the chaotic time-series, approximate entropy, fractal dimension, and Hurst exponent. The dynamic plastic behavior at both room temperature and 200 °C exhibits a positive Lyapunov exponent, suggesting that the underlying dynamics is chaotic. The fractal dimension of the indentation depth increases with the increase of temperature, andmore » there is an inflection at the holding time of 10 s at the same temperature. A large fractal dimension suggests the concurrent nucleation of a large number of slip bands. In particular, for the indentation with the holding time of 10 s at room temperature, the slip process evolves as a self-similar random process with a weak negative correlation similar to a random walk.« less

Multibody local approximation: Application to conformational entropy calculations on biomolecules

NASA Astrophysics Data System (ADS)

Suárez, Ernesto; Suárez, Dimas

2012-08-01

Multibody type expansions like mutual information expansions are widely used for computing or analyzing properties of large composite systems. The power of such expansions stems from their generality. Their weaknesses, however, are the large computational cost of including high order terms due to the combinatorial explosion and the fact that truncation errors do not decrease strictly with the expansion order. Herein, we take advantage of the redundancy of multibody expansions in order to derive an efficient reformulation that captures implicitly all-order correlation effects within a given cutoff, avoiding the combinatory explosion. This approach, which is cutoff dependent rather than order dependent, keeps the generality of the original expansions and simultaneously mitigates their limitations provided that a reasonable cutoff can be used. An application of particular interest can be the computation of the conformational entropy of flexible peptide molecules from molecular dynamics trajectories. By combining the multibody local estimations of conformational entropy with average values of the rigid-rotor and harmonic-oscillator entropic contributions, we obtain by far a tighter upper bound of the absolute entropy than the one obtained by the broadly used quasi-harmonic method.

Multibody local approximation: application to conformational entropy calculations on biomolecules.

PubMed

Suárez, Ernesto; Suárez, Dimas

2012-08-28

Multibody type expansions like mutual information expansions are widely used for computing or analyzing properties of large composite systems. The power of such expansions stems from their generality. Their weaknesses, however, are the large computational cost of including high order terms due to the combinatorial explosion and the fact that truncation errors do not decrease strictly with the expansion order. Herein, we take advantage of the redundancy of multibody expansions in order to derive an efficient reformulation that captures implicitly all-order correlation effects within a given cutoff, avoiding the combinatory explosion. This approach, which is cutoff dependent rather than order dependent, keeps the generality of the original expansions and simultaneously mitigates their limitations provided that a reasonable cutoff can be used. An application of particular interest can be the computation of the conformational entropy of flexible peptide molecules from molecular dynamics trajectories. By combining the multibody local estimations of conformational entropy with average values of the rigid-rotor and harmonic-oscillator entropic contributions, we obtain by far a tighter upper bound of the absolute entropy than the one obtained by the broadly used quasi-harmonic method.

Self-Similar Random Process and Chaotic Behavior In Serrated Flow of High Entropy Alloys.

PubMed

Chen, Shuying; Yu, Liping; Ren, Jingli; Xie, Xie; Li, Xueping; Xu, Ying; Zhao, Guangfeng; Li, Peizhen; Yang, Fuqian; Ren, Yang; Liaw, Peter K

2016-07-20

The statistical and dynamic analyses of the serrated-flow behavior in the nanoindentation of a high-entropy alloy, Al0.5CoCrCuFeNi, at various holding times and temperatures, are performed to reveal the hidden order associated with the seemingly-irregular intermittent flow. Two distinct types of dynamics are identified in the high-entropy alloy, which are based on the chaotic time-series, approximate entropy, fractal dimension, and Hurst exponent. The dynamic plastic behavior at both room temperature and 200 °C exhibits a positive Lyapunov exponent, suggesting that the underlying dynamics is chaotic. The fractal dimension of the indentation depth increases with the increase of temperature, and there is an inflection at the holding time of 10 s at the same temperature. A large fractal dimension suggests the concurrent nucleation of a large number of slip bands. In particular, for the indentation with the holding time of 10 s at room temperature, the slip process evolves as a self-similar random process with a weak negative correlation similar to a random walk.

On the relationship between NMR-derived amide order parameters and protein backbone entropy changes

PubMed Central

Sharp, Kim A.; O’Brien, Evan; Kasinath, Vignesh; Wand, A. Joshua

2015-01-01

Molecular dynamics simulations are used to analyze the relationship between NMR-derived squared generalized order parameters of amide NH groups and backbone entropy. Amide order parameters (O2NH) are largely determined by the secondary structure and average values appear unrelated to the overall flexibility of the protein. However, analysis of the more flexible subset (O2NH < 0.8) shows that these report both on the local flexibility of the protein and on a different component of the conformational entropy than that reported by the side chain methyl axis order parameters, O2axis. A calibration curve for backbone entropy vs. O2NH is developed which accounts for both correlations between amide group motions of different residues, and correlations between backbone and side chain motions. This calibration curve can be used with experimental values of O2NH changes obtained by NMR relaxation measurements to extract backbone entropy changes, e.g. upon ligand binding. In conjunction with our previous calibration for side chain entropy derived from measured O2axis values this provides a prescription for determination of the total protein conformational entropy changes from NMR relaxation measurements. PMID:25739366

On the relationship between NMR-derived amide order parameters and protein backbone entropy changes.

PubMed

Sharp, Kim A; O'Brien, Evan; Kasinath, Vignesh; Wand, A Joshua

2015-05-01

Molecular dynamics simulations are used to analyze the relationship between NMR-derived squared generalized order parameters of amide NH groups and backbone entropy. Amide order parameters (O(2) NH ) are largely determined by the secondary structure and average values appear unrelated to the overall flexibility of the protein. However, analysis of the more flexible subset (O(2) NH  < 0.8) shows that these report both on the local flexibility of the protein and on a different component of the conformational entropy than that reported by the side chain methyl axis order parameters, O(2) axis . A calibration curve for backbone entropy vs. O(2) NH is developed, which accounts for both correlations between amide group motions of different residues, and correlations between backbone and side chain motions. This calibration curve can be used with experimental values of O(2) NH changes obtained by NMR relaxation measurements to extract backbone entropy changes, for example, upon ligand binding. In conjunction with our previous calibration for side chain entropy derived from measured O(2) axis values this provides a prescription for determination of the total protein conformational entropy changes from NMR relaxation measurements. © 2015 Wiley Periodicals, Inc.

Thermodynamic contribution of backbone conformational entropy in the binding between SH3 domain and proline-rich motif.

PubMed

Zeng, Danyun; Shen, Qingliang; Cho, Jae-Hyun

2017-02-26

Biological functions of intrinsically disordered proteins (IDPs), and proteins containing intrinsically disordered regions (IDRs) are often mediated by short linear motifs, like proline-rich motifs (PRMs). Upon binding to their target proteins, IDPs undergo a disorder-to-order transition which is accompanied by a large conformational entropy penalty. Hence, the molecular mechanisms underlying control of conformational entropy are critical for understanding the binding affinity and selectivity of IDPs-mediated protein-protein interactions (PPIs). Here, we investigated the backbone conformational entropy change accompanied by binding of the N-terminal SH3 domain (nSH3) of CrkII and PRM derived from guanine nucleotide exchange factor 1 (C3G). In particular, we focused on the estimation of conformational entropy change of disordered PRM upon binding to the nSH3 domain. Quantitative characterization of conformational dynamics of disordered peptides like PRMs is limited. Hence, we combined various methods, including NMR model-free analysis, δ2D, DynaMine, and structure-based calculation of entropy loss. This study demonstrates that the contribution of backbone conformational entropy change is significant in the PPIs mediated by IDPs/IDRs. Copyright © 2017 Elsevier Inc. All rights reserved.

Solubility behavior of lamivudine crystal forms in recrystallization solvents.

PubMed

Jozwiakowski, M J; Nguyen, N A; Sisco, J M; Spancake, C W

1996-02-01

Lamivudine can be obtained as acicular crystals (form I, 0.2 hydrate) from water or methanol and as bipyramidal crystals (form II, nonsolvated) from many nonaqueous solvents. Form II is thermodynamically favored in the solid state (higher melting point and greater density than form I) at ambient relative humidities. Solubility measurements on both forms versus solvent and temperature was used to determine whether entropy or enthalpy was the driving force for solubility. Solution calorimetry data indicated that form I is favored (less soluble) in all solvents studied on the basis of enthalpy alone. In higher alcohols and other organic solvents, form I has a larger entropy of solution than form II, which compensates for the enthalpic factors and results in physical stability for form II in these systems. The metastable crystal form solubility at 25 degrees C was estimated to be 1.2-2.3 times as high as the equilibrium solubility of the stable form, depending on the temperature, solvent, and crystal form. Binary solvent studies showed that > 18-20% water must be present in ethanol to convert the excess solid to form I at equilibrium.

Probability distributions of bed load particle velocities, accelerations, hop distances, and travel times informed by Jaynes's principle of maximum entropy

USGS Publications Warehouse

Furbish, David; Schmeeckle, Mark; Schumer, Rina; Fathel, Siobhan

2016-01-01

We describe the most likely forms of the probability distributions of bed load particle velocities, accelerations, hop distances, and travel times, in a manner that formally appeals to inferential statistics while honoring mechanical and kinematic constraints imposed by equilibrium transport conditions. The analysis is based on E. Jaynes's elaboration of the implications of the similarity between the Gibbs entropy in statistical mechanics and the Shannon entropy in information theory. By maximizing the information entropy of a distribution subject to known constraints on its moments, our choice of the form of the distribution is unbiased. The analysis suggests that particle velocities and travel times are exponentially distributed and that particle accelerations follow a Laplace distribution with zero mean. Particle hop distances, viewed alone, ought to be distributed exponentially. However, the covariance between hop distances and travel times precludes this result. Instead, the covariance structure suggests that hop distances follow a Weibull distribution. These distributions are consistent with high-resolution measurements obtained from high-speed imaging of bed load particle motions. The analysis brings us closer to choosing distributions based on our mechanical insight.

A nonaffine network model for elastomers undergoing finite deformations

NASA Astrophysics Data System (ADS)

Davidson, Jacob D.; Goulbourne, N. C.

2013-08-01

In this work, we construct a new physics-based model of rubber elasticity to capture the strain softening, strain hardening, and deformation-state dependent response of rubber materials undergoing finite deformations. This model is unique in its ability to capture large-stretch mechanical behavior with parameters that are connected to the polymer chemistry and can also be easily identified with the important characteristics of the macroscopic stress-stretch response. The microscopic picture consists of two components: a crosslinked network of Langevin chains and an entangled network with chains confined to a nonaffine tube. These represent, respectively, changes in entropy due to thermally averaged chain conformations and changes in entropy due to the magnitude of these conformational fluctuations. A simple analytical form for the strain energy density is obtained using Rubinstein and Panyukov's single-chain description of network behavior. The model only depends on three parameters that together define the initial modulus, extent of strain softening, and the onset of strain hardening. Fits to large stretch data for natural rubber, silicone rubber, VHB 4905 (polyacrylate rubber), and b186 rubber (a carbon black-filled rubber) are presented, and a comparison is made with other similar constitutive models of large-stretch rubber elasticity. We demonstrate that the proposed model provides a complete description of elastomers undergoing large deformations for different applied loading configurations. Moreover, since the strain energy is obtained using a clear set of physical assumptions, this model may be tested and used to interpret the results of computer simulation and experiments on polymers of known microscopic structure.

Neutron tori around Kerr black holes

NASA Technical Reports Server (NTRS)

Witt, H. J.; Jaroszynski, M.; Haensel, P.; Paczynski, B.; Wambsganss, J.

1994-01-01

Models of stationary, axisymmetric, non-self-gravitating tori around stellar mass Kerr black holes are calculated. Such objects may form as a result of a merger between two neutron stars, a neutron star and a stellar mass black hole, or a 'failed supernova' collapse of a single rapidly rotating star. We explore a large range of parameters: the black hole mass and angular momentum, the torus mass, angular momentum and entropy. Physical conditions within the tori are similar to those in young and hot neutron stars, but their topology is different, and the range of masses and energies is much larger.

Entropy-driven binding of opioid peptides induces a large domain motion in human dipeptidyl peptidase III

PubMed Central

Bezerra, Gustavo A.; Dobrovetsky, Elena; Viertlmayr, Roland; Dong, Aiping; Binter, Alexandra; Abramić, Marija; Macheroux, Peter; Dhe-Paganon, Sirano; Gruber, Karl

2012-01-01

Opioid peptides are involved in various essential physiological processes, most notably nociception. Dipeptidyl peptidase III (DPP III) is one of the most important enkephalin-degrading enzymes associated with the mammalian pain modulatory system. Here we describe the X-ray structures of human DPP III and its complex with the opioid peptide tynorphin, which rationalize the enzyme's substrate specificity and reveal an exceptionally large domain motion upon ligand binding. Microcalorimetric analyses point at an entropy-dominated process, with the release of water molecules from the binding cleft (“entropy reservoir”) as the major thermodynamic driving force. Our results provide the basis for the design of specific inhibitors that enable the elucidation of the exact role of DPP III and the exploration of its potential as a target of pain intervention strategies. PMID:22493238

Entanglement on linked boundaries in Chern-Simons theory with generic gauge groups

NASA Astrophysics Data System (ADS)

Dwivedi, Siddharth; Singh, Vivek Kumar; Dhara, Saswati; Ramadevi, P.; Zhou, Yang; Joshi, Lata Kh

2018-02-01

We study the entanglement for a state on linked torus boundaries in 3 d Chern-Simons theory with a generic gauge group and present the asymptotic bounds of Rényi entropy at two different limits: (i) large Chern-Simons coupling k, and (ii) large rank r of the gauge group. These results show that the Rényi entropies cannot diverge faster than ln k and ln r, respectively. We focus on torus links T (2 , 2 n) with topological linking number n. The Rényi entropy for these links shows a periodic structure in n and vanishes whenever n = 0 (mod p), where the integer p is a function of coupling k and rank r. We highlight that the refined Chern-Simons link invariants can remove such a periodic structure in n.

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

Zhang, Fei; Wu, Yuan; Lou, Hongbo

Polymorphism, which describes the occurrence of different lattice structures in a crystalline material, is a critical phenomenon in materials science and condensed matter physics. Recently, configuration disorder was compositionally engineered into single lattices, leading to the discovery of high-entropy alloys and high-entropy oxides. For these novel entropy-stabilized forms of crystalline matter with extremely high structural stability, is polymorphism still possible? Here by employing in situ high-pressure synchrotron radiation X-ray diffraction, we reveal a polymorphic transition from face-centred-cubic (fcc) structure to hexagonal-close-packing (hcp) structure in the prototype CoCrFeMnNi high-entropy alloy. The transition is irreversible, and our in situ high-temperature synchrotron radiationmore » X-ray diffraction experiments at different pressures of the retained hcp high-entropy alloy reveal that the fcc phase is a stable polymorph at high temperatures, while the hcp structure is more thermodynamically favourable at lower temperatures. Lastly, as pressure is increased, the critical temperature for the hcp-to-fcc transformation also rises.« less

Entropy-based artificial viscosity stabilization for non-equilibrium Grey Radiation-Hydrodynamics

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

Delchini, Marc O., E-mail: delchinm@email.tamu.edu; Ragusa, Jean C., E-mail: jean.ragusa@tamu.edu; Morel, Jim, E-mail: jim.morel@tamu.edu

2015-09-01

The entropy viscosity method is extended to the non-equilibrium Grey Radiation-Hydrodynamic equations. The method employs a viscous regularization to stabilize the numerical solution. The artificial viscosity coefficient is modulated by the entropy production and peaks at shock locations. The added dissipative terms are consistent with the entropy minimum principle. A new functional form of the entropy residual, suitable for the Radiation-Hydrodynamic equations, is derived. We demonstrate that the viscous regularization preserves the equilibrium diffusion limit. The equations are discretized with a standard Continuous Galerkin Finite Element Method and a fully implicit temporal integrator within the MOOSE multiphysics framework. The methodmore » of manufactured solutions is employed to demonstrate second-order accuracy in both the equilibrium diffusion and streaming limits. Several typical 1-D radiation-hydrodynamic test cases with shocks (from Mach 1.05 to Mach 50) are presented to establish the ability of the technique to capture and resolve shocks.« less

New Insights into the Fractional Order Diffusion Equation Using Entropy and Kurtosis.

PubMed

Ingo, Carson; Magin, Richard L; Parrish, Todd B

2014-11-01

Fractional order derivative operators offer a concise description to model multi-scale, heterogeneous and non-local systems. Specifically, in magnetic resonance imaging, there has been recent work to apply fractional order derivatives to model the non-Gaussian diffusion signal, which is ubiquitous in the movement of water protons within biological tissue. To provide a new perspective for establishing the utility of fractional order models, we apply entropy for the case of anomalous diffusion governed by a fractional order diffusion equation generalized in space and in time. This fractional order representation, in the form of the Mittag-Leffler function, gives an entropy minimum for the integer case of Gaussian diffusion and greater values of spectral entropy for non-integer values of the space and time derivatives. Furthermore, we consider kurtosis, defined as the normalized fourth moment, as another probabilistic description of the fractional time derivative. Finally, we demonstrate the implementation of anomalous diffusion, entropy and kurtosis measurements in diffusion weighted magnetic resonance imaging in the brain of a chronic ischemic stroke patient.

Modelling the spreading rate of controlled communicable epidemics through an entropy-based thermodynamic model

NASA Astrophysics Data System (ADS)

Wang, WenBin; Wu, ZiNiu; Wang, ChunFeng; Hu, RuiFeng

2013-11-01

A model based on a thermodynamic approach is proposed for predicting the dynamics of communicable epidemics assumed to be governed by controlling efforts of multiple scales so that an entropy is associated with the system. All the epidemic details are factored into a single and time-dependent coefficient, the functional form of this coefficient is found through four constraints, including notably the existence of an inflexion point and a maximum. The model is solved to give a log-normal distribution for the spread rate, for which a Shannon entropy can be defined. The only parameter, that characterizes the width of the distribution function, is uniquely determined through maximizing the rate of entropy production. This entropy-based thermodynamic (EBT) model predicts the number of hospitalized cases with a reasonable accuracy for SARS in the year 2003. This EBT model can be of use for potential epidemics such as avian influenza and H7N9 in China.

Two aspects of black hole entropy in Lanczos-Lovelock models of gravity

NASA Astrophysics Data System (ADS)

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.

Fine structure of the entanglement entropy in the O(2) model.

PubMed

Yang, Li-Ping; Liu, Yuzhi; Zou, Haiyuan; Xie, Z Y; Meurice, Y

2016-01-01

We compare two calculations of the particle density in the superfluid phase of the O(2) model with a chemical potential μ in 1+1 dimensions. The first relies on exact blocking formulas from the Tensor Renormalization Group (TRG) formulation of the transfer matrix. The second is a worm algorithm. We show that the particle number distributions obtained with the two methods agree well. We use the TRG method to calculate the thermal entropy and the entanglement entropy. We describe the particle density, the two entropies and the topology of the world lines as we increase μ to go across the superfluid phase between the first two Mott insulating phases. For a sufficiently large temporal size, this process reveals an interesting fine structure: the average particle number and the winding number of most of the world lines in the Euclidean time direction increase by one unit at a time. At each step, the thermal entropy develops a peak and the entanglement entropy increases until we reach half-filling and then decreases in a way that approximately mirrors the ascent. This suggests an approximate fermionic picture.

Identification of hydrometeor mixtures in polarimetric radar measurements and their linear de-mixing

NASA Astrophysics Data System (ADS)

Besic, Nikola; Ventura, Jordi Figueras i.; Grazioli, Jacopo; Gabella, Marco; Germann, Urs; Berne, Alexis

2017-04-01

The issue of hydrometeor mixtures affects radar sampling volumes without a clear dominant hydrometeor type. Containing a number of different hydrometeor types which significantly contribute to the polarimetric variables, these volumes are likely to occur in the vicinity of the melting layer and mainly, at large distance from a given radar. Motivated by potential benefits for both quantitative and qualitative applications of dual-pol radar, we propose a method for the identification of hydrometeor mixtures and their subsequent linear de-mixing. This method is intrinsically related to our recently proposed semi-supervised approach for hydrometeor classification. The mentioned classification approach [1] performs labeling of radar sampling volumes by using as a criterion the Euclidean distance with respect to five-dimensional centroids, depicting nine hydrometeor classes. The positions of the centroids in the space formed by four radar moments and one external parameter (phase indicator), are derived through a technique of k-medoids clustering, applied on a selected representative set of radar observations, and coupled with statistical testing which introduces the assumed microphysical properties of the different hydrometeor types. Aside from a hydrometeor type label, each radar sampling volume is characterized by an entropy estimate, indicating the uncertainty of the classification. Here, we revisit the concept of entropy presented in [1], in order to emphasize its presumed potential for the identification of hydrometeor mixtures. The calculation of entropy is based on the estimate of the probability (pi ) that the observation corresponds to the hydrometeor type i (i = 1,ṡṡṡ9) . The probability is derived from the Euclidean distance (di ) of the observation to the centroid characterizing the hydrometeor type i . The parametrization of the d → p transform is conducted in a controlled environment, using synthetic polarimetric radar datasets. It ensures balanced entropy values: low for pure volumes, and high for different possible combinations of mixed hydrometeors. The parametrized entropy is further on applied to real polarimetric C and X band radar datasets, where we demonstrate the potential of linear de-mixing using a simplex formed by a set of pre-defined centroids in the five-dimensional space. As main outcome, the proposed approach allows to provide plausible proportions of the different hydrometeors contained in a given radar sampling volume. [1] Besic, N., Figueras i Ventura, J., Grazioli, J., Gabella, M., Germann, U., and Berne, A.: Hydrometeor classification through statistical clustering of polarimetric radar measurements: a semi-supervised approach, Atmos. Meas. Tech., 9, 4425-4445, doi:10.5194/amt-9-4425-2016, 2016.

r-process nucleosynthesis in the high-entropy supernova bubble

NASA Technical Reports Server (NTRS)

Meyer, B. S.; Mathews, G. J.; Howard, W. M.; Woosley, S. E.; Hoffman, R. D.

1992-01-01

We show that the high-temperature, high-entropy evacuated region outside the recent neutron star in a core-collapse supernova may be an ideal r-process site. In this high-entropy environment it is possible that most nucleons are in the form of free neutrons or bound into alpha particles. Thus, there can be many neutrons per seed nucleus even though the material is not particularly neutron rich. The predicted amount of r-process material ejected per event from this environment agrees well with that required by simple galactic evolution arguments. When averaged over regions of different neutron excess in the supernova ejecta, the calculated r-process abundance curve can give a good representation of the solar-system r-process abundances as long as the entropy per baryon is sufficiently high. Neutrino irradiation may aid in smoothing the final abundance distribution.

Do planets remember how they formed?

NASA Astrophysics Data System (ADS)

Kipping, David

2018-01-01

One of the most directly observable features of a transiting multiplanet system is their size-ordering when ranked in orbital separation. Kepler has revealed a rich diversity of outcomes, from perfectly ordered systems, like Kepler-80, to ostensibly disordered systems, like Kepler-20. Under the hypothesis that systems are born via preferred formation pathways, one might reasonably expect non-random size-orderings reflecting these processes. However, subsequent dynamical evolution, often chaotic and turbulent in nature, may erode this information and so here we ask - do systems remember how they formed? To address this, we devise a model to define the entropy of a planetary system's size-ordering, by first comparing differences between neighbouring planets and then extending to accommodate differences across the chain. We derive closed-form solutions for many of the microstate occupancies and provide public code with look-up tables to compute entropy for up to 10-planet systems. All three proposed entropy definitions exhibit the expected property that their credible interval increases with respect to a proxy for time. We find that the observed Kepler multis display a highly significant deficit in entropy compared to a randomly generated population. Incorporating a filter for systems deemed likely to be dynamically packed, we show that this result is robust against the possibility of missing planets too. Put together, our work establishes that Kepler systems do indeed remember something of their younger years and highlights the value of information theory for exoplanetary science.

On Entropy Production in the Madelung Fluid and the Role of Bohm's Potential in Classical Diffusion

NASA Astrophysics Data System (ADS)

Heifetz, Eyal; Tsekov, Roumen; Cohen, Eliahu; Nussinov, Zohar

2016-07-01

The Madelung equations map the non-relativistic time-dependent Schrödinger equation into hydrodynamic equations of a virtual fluid. While the von Neumann entropy remains constant, we demonstrate that an increase of the Shannon entropy, associated with this Madelung fluid, is proportional to the expectation value of its velocity divergence. Hence, the Shannon entropy may grow (or decrease) due to an expansion (or compression) of the Madelung fluid. These effects result from the interference between solutions of the Schrödinger equation. Growth of the Shannon entropy due to expansion is common in diffusive processes. However, in the latter the process is irreversible while the processes in the Madelung fluid are always reversible. The relations between interference, compressibility and variation of the Shannon entropy are then examined in several simple examples. Furthermore, we demonstrate that for classical diffusive processes, the "force" accelerating diffusion has the form of the positive gradient of the quantum Bohm potential. Expressing then the diffusion coefficient in terms of the Planck constant reveals the lower bound given by the Heisenberg uncertainty principle in terms of the product between the gas mean free path and the Brownian momentum.

Entropy vs. energy waveform processing: A comparison based on the heat equation

DOE PAGES

Hughes, Michael S.; McCarthy, John E.; Bruillard, Paul J.; ...

2015-05-25

Virtually all modern imaging devices collect electromagnetic or acoustic waves and use the energy carried by these waves to determine pixel values to create what is basically an “energy” picture. However, waves also carry “information”, as quantified by some form of entropy, and this may also be used to produce an “information” image. Numerous published studies have demonstrated the advantages of entropy, or “information imaging”, over conventional methods. The most sensitive information measure appears to be the joint entropy of the collected wave and a reference signal. The sensitivity of repeated experimental observations of a slowly-changing quantity may be definedmore » as the mean variation (i.e., observed change) divided by mean variance (i.e., noise). Wiener integration permits computation of the required mean values and variances as solutions to the heat equation, permitting estimation of their relative magnitudes. There always exists a reference, such that joint entropy has larger variation and smaller variance than the corresponding quantities for signal energy, matching observations of several studies. Moreover, a general prescription for finding an “optimal” reference for the joint entropy emerges, which also has been validated in several studies.« less

Entropy production of a Brownian ellipsoid in the overdamped limit.

PubMed

Marino, Raffaele; Eichhorn, Ralf; Aurell, Erik

2016-01-01

We analyze the translational and rotational motion of an ellipsoidal Brownian particle from the viewpoint of stochastic thermodynamics. The particle's Brownian motion is driven by external forces and torques and takes place in an heterogeneous thermal environment where friction coefficients and (local) temperature depend on space and time. Our analysis of the particle's stochastic thermodynamics is based on the entropy production associated with single particle trajectories. It is motivated by the recent discovery that the overdamped limit of vanishing inertia effects (as compared to viscous fricion) produces a so-called "anomalous" contribution to the entropy production, which has no counterpart in the overdamped approximation, when inertia effects are simply discarded. Here we show that rotational Brownian motion in the overdamped limit generates an additional contribution to the "anomalous" entropy. We calculate its specific form by performing a systematic singular perturbation analysis for the generating function of the entropy production. As a side result, we also obtain the (well-known) equations of motion in the overdamped limit. We furthermore investigate the effects of particle shape and give explicit expressions of the "anomalous entropy" for prolate and oblate spheroids and for near-spherical Brownian particles.

String model for the dynamics of glass-forming liquids

PubMed Central

Pazmiño Betancourt, Beatriz A.; Douglas, Jack F.; Starr, Francis W.

2014-01-01

We test the applicability of a living polymerization theory to describe cooperative string-like particle rearrangement clusters (strings) observed in simulations of a coarse-grained polymer melt. The theory quantitatively describes the interrelation between the average string length L, configurational entropy Sconf, and the order parameter for string assembly Φ without free parameters. Combining this theory with the Adam-Gibbs model allows us to predict the relaxation time τ in a lower temperature T range than accessible by current simulations. In particular, the combined theories suggest a return to Arrhenius behavior near Tg and a low T residual entropy, thus avoiding a Kauzmann “entropy crisis.” PMID:24880303

String model for the dynamics of glass-forming liquids.

PubMed

Pazmiño Betancourt, Beatriz A; Douglas, Jack F; Starr, Francis W

2014-05-28

We test the applicability of a living polymerization theory to describe cooperative string-like particle rearrangement clusters (strings) observed in simulations of a coarse-grained polymer melt. The theory quantitatively describes the interrelation between the average string length L, configurational entropy Sconf, and the order parameter for string assembly Φ without free parameters. Combining this theory with the Adam-Gibbs model allows us to predict the relaxation time τ in a lower temperature T range than accessible by current simulations. In particular, the combined theories suggest a return to Arrhenius behavior near Tg and a low T residual entropy, thus avoiding a Kauzmann "entropy crisis."

Diffeomorphism invariance and black hole entropy

NASA Astrophysics Data System (ADS)

Huang, Chao-Guang; Guo, Han-Ying; Wu, Xiaoning

2003-11-01

The Noether-charge and the Hamiltonian realizations for the diff(M) algebra in diffeomorphism-invariant gravitational theories without a cosmological constant in any dimension are studied in a covariant formalism. We analyze how the Hamiltonian functionals form the diff(M) algebra under the Poisson brackets and show how the Noether charges with respect to the diffeomorphism generated by the vector fields and their variations in n-dimensional general relativity form this algebra. The asymptotic behaviors of vector fields generating diffeomorphism of the manifold with boundaries are discussed. It is shown that the “central extension” for a large class of vector fields is always zero on the Killing horizon. We also check whether choosing the vector fields near the horizon may pick up the Virasoro algebra. The conclusion is unfortunately negative in any dimension.

Innovative techniques to analyze time series of geomagnetic activity indices

NASA Astrophysics Data System (ADS)

Balasis, Georgios; Papadimitriou, Constantinos; Daglis, Ioannis A.; Potirakis, Stelios M.; Eftaxias, Konstantinos

2016-04-01

Magnetic storms are undoubtedly among the most important phenomena in space physics and also a central subject of space weather. The non-extensive Tsallis entropy has been recently introduced, as an effective complexity measure for the analysis of the geomagnetic activity Dst index. The Tsallis entropy sensitively shows the complexity dissimilarity among different "physiological" (normal) and "pathological" states (intense magnetic storms). More precisely, the Tsallis entropy implies the emergence of two distinct patterns: (i) a pattern associated with the intense magnetic storms, which is characterized by a higher degree of organization, and (ii) a pattern associated with normal periods, which is characterized by a lower degree of organization. Other entropy measures such as Block Entropy, T-Complexity, Approximate Entropy, Sample Entropy and Fuzzy Entropy verify the above mentioned result. Importantly, the wavelet spectral analysis in terms of Hurst exponent, H, also shows the existence of two different patterns: (i) a pattern associated with the intense magnetic storms, which is characterized by a fractional Brownian persistent behavior (ii) a pattern associated with normal periods, which is characterized by a fractional Brownian anti-persistent behavior. Finally, we observe universality in the magnetic storm and earthquake dynamics, on a basis of a modified form of the Gutenberg-Richter law for the Tsallis statistics. This finding suggests a common approach to the interpretation of both phenomena in terms of the same driving physical mechanism. Signatures of discrete scale invariance in Dst time series further supports the aforementioned proposal.

When can preheating affect the CMB?

NASA Astrophysics Data System (ADS)

Tsujikawa, Shinji; Bassett, Bruce A.

2002-05-01

We discuss the principles governing the selection of inflationary models for which preheating can affect the CMB. This is a (fairly small) subset of those models which have nonnegligible entropy/isocurvature perturbations on large scales during inflation. We study new models which belong to this class-two-field inflation with negative nonminimal coupling and hybrid/double/supernatural inflation models where the tachyonic growth of entropy perturbations can lead to the variation of the curvature perturbation, /R, on super-Hubble scales. Finally, we present evidence against recent claims for the variation of /R in the absence of substantial super-Hubble entropy perturbations.

Entropy is in Flux V3.4

NASA Astrophysics Data System (ADS)

Kadanoff, Leo P.

2017-05-01

The science of thermodynamics was put together in the Nineteenth Century to describe large systems in equilibrium. One part of thermodynamics defines entropy for equilibrium systems and demands an ever-increasing entropy for non-equilibrium ones. Since thermodynamics does not define entropy out of equilibrium, pure thermodynamics cannot follow the details of how this increase occurs. However, starting with the work of Ludwig Boltzmann in 1872, and continuing to the present day, various models of non-equilibrium behavior have been put together with the specific aim of generalizing the concept of entropy to non-equilibrium situations. This kind of entropy has been termed kinetic entropy to distinguish it from the thermodynamic variety. Knowledge of kinetic entropy started from Boltzmann's insight about his equation for the time dependence of gaseous systems. In this paper, his result is stated as a definition of kinetic entropy in terms of a local equation for the entropy density. This definition is then applied to Landau's theory of the Fermi liquid thereby giving the kinetic entropy within that theory. The dynamics of many condensed matter systems including Fermi liquids, low temperature superfluids, and ordinary metals lend themselves to the definition of kinetic entropy. In fact, entropy has been defined and used for a wide variety of situations in which a condensed matter system has been allowed to relax for a sufficient period so that the very most rapid fluctuations have been ironed out. One of the broadest applications of non-equilibrium analysis considers quantum degenerate systems using Martin-Schwinger Green's functions (Phys Rev 115:1342-1373, 1959) as generalized Wigner functions, g^<({p},ω ,{R},T) and g^>({p},ω ,{R},T). This paper describes once again how the quantum kinetic equations for these functions give locally defined conservation laws for mass momentum and energy. In local thermodynamic equilibrium, this kinetic theory enables a reasonable definition of the density of kinetic entropy. However, when the system is outside of local equilibrium, this definition fails. It is speculated that quantum entanglement is the source of this failure.

Looping and clustering model for the organization of protein-DNA complexes on the bacterial genome

NASA Astrophysics Data System (ADS)

Walter, Jean-Charles; Walliser, Nils-Ole; David, Gabriel; Dorignac, Jérôme; Geniet, Frédéric; Palmeri, John; Parmeggiani, Andrea; Wingreen, Ned S.; Broedersz, Chase P.

2018-03-01

The bacterial genome is organized by a variety of associated proteins inside a structure called the nucleoid. These proteins can form complexes on DNA that play a central role in various biological processes, including chromosome segregation. A prominent example is the large ParB-DNA complex, which forms an essential component of the segregation machinery in many bacteria. ChIP-Seq experiments show that ParB proteins localize around centromere-like parS sites on the DNA to which ParB binds specifically, and spreads from there over large sections of the chromosome. Recent theoretical and experimental studies suggest that DNA-bound ParB proteins can interact with each other to condense into a coherent 3D complex on the DNA. However, the structural organization of this protein-DNA complex remains unclear, and a predictive quantitative theory for the distribution of ParB proteins on DNA is lacking. Here, we propose the looping and clustering model, which employs a statistical physics approach to describe protein-DNA complexes. The looping and clustering model accounts for the extrusion of DNA loops from a cluster of interacting DNA-bound proteins that is organized around a single high-affinity binding site. Conceptually, the structure of the protein-DNA complex is determined by a competition between attractive protein interactions and loop closure entropy of this protein-DNA cluster on the one hand, and the positional entropy for placing loops within the cluster on the other. Indeed, we show that the protein interaction strength determines the ‘tightness’ of the loopy protein-DNA complex. Thus, our model provides a theoretical framework for quantitatively computing the binding profiles of ParB-like proteins around a cognate (parS) binding site.

Phonon anharmonicity in silicon from 100 to 1500 K

DOE PAGES

Kim, D. S.; Smith, Hillary L.; Niedziela, Jennifer L.; ...

2015-01-21

Inelastic neutron scattering was performed on silicon powder to measure the phonon density of states (DOS) from 100 to 1500 K. The mean fractional energy shifts with temperature of the modes weremore » $$\\langle$$Δε i/ε iΔT$$\\rangle$$=₋0.07, giving a mean isobaric Grüneisen parameter of +6.95±0.67, which is significantly different from the isothermal parameter of +0.98. These large effects are beyond the predictions from quasiharmonic models using density functional theory or experimental data, demonstrating large effects from phonon anharmonicity. At 1500 K the anharmonicity contributes 0.15k B/atom to the vibrational entropy, compared to 0.03k B/atom from quasiharmonicity. Lastly, excellent agreement was found between the entropy from phonon DOS measurements and the reference NIST-JANAF thermodynamic entropy from calorimetric measurements.« less

[Quantitative assessment of urban ecosystem services flow based on entropy theory: A case study of Beijing, China].

PubMed

Li, Jing Xin; Yang, Li; Yang, Lei; Zhang, Chao; Huo, Zhao Min; Chen, Min Hao; Luan, Xiao Feng

2018-03-01

Quantitative evaluation of ecosystem service is a primary premise for rational resources exploitation and sustainable development. Examining ecosystem services flow provides a scientific method to quantity ecosystem services. We built an assessment indicator system based on land cover/land use under the framework of four types of ecosystem services. The types of ecosystem services flow were reclassified. Using entropy theory, disorder degree and developing trend of indicators and urban ecosystem were quantitatively assessed. Beijing was chosen as the study area, and twenty-four indicators were selected for evaluation. The results showed that the entropy value of Beijing urban ecosystem during 2004 to 2015 was 0.794 and the entropy flow was -0.024, suggesting a large disordered degree and near verge of non-health. The system got maximum values for three times, while the mean annual variation of the system entropy value increased gradually in three periods, indicating that human activities had negative effects on urban ecosystem. Entropy flow reached minimum value in 2007, implying the environmental quality was the best in 2007. The determination coefficient for the fitting function of total permanent population in Beijing and urban ecosystem entropy flow was 0.921, indicating that urban ecosystem health was highly correlated with total permanent population.

Low-field induced large magnetocaloric effect in Tm2Ni0.93Si2.93: influence of short-range magnetic correlation

NASA Astrophysics Data System (ADS)

Pakhira, Santanu; Mazumdar, Chandan; Ranganathan, R.

2017-12-01

In this work, we report the successful synthesis of a new intermetallic compound Tm2 Ni0.93 Si2.93 that forms in single phase only in defect crystal structure. The compound does not show any long range magnetic ordering down to 2 K. The material exhibits a large magnetic entropy change (-Δ S_M˜13.7 J kg-1 K-1) and adiabatic temperature change (Δ T_ad˜4.4 K) at 2.2 K for a field change of 20 kOe which can be realized by permanent magnets, thus being very beneficial for application purpose. In the absence of long-range magnetic ordering down to 2 K, the metastable nature of low-temperature spin dynamics and short-range magnetic correlations are considered to be responsible for such a large magnetocaloric effect over a wide temperature region.

Area law microstate entropy from criticality and spherical symmetry

NASA Astrophysics Data System (ADS)

Dvali, Gia

2018-05-01

It is often assumed that the area law of microstate entropy and the holography are intrinsic properties exclusively of the gravitational systems, such as black holes. We construct a nongravitational model that exhibits an entropy that scales as area of a sphere of one dimension less. It is represented by a nonrelativistic bosonic field living on a d -dimensional sphere of radius R and experiencing an angular-momentum-dependent attractive interaction. We show that the system possesses a quantum critical point with the emergent gapless modes. Their number is equal to the area of a d -1 -dimensional sphere of the same radius R . These gapless modes create an exponentially large number of degenerate microstates with the corresponding microstate entropy given by the area of the same d -1 -dimensional sphere. Thanks to a double-scaling limit, the counting of the entropy and of the number of the gapless modes is made exact. The phenomenon takes place for arbitrary number of dimensions and can be viewed as a version of holography.

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

Ecker, Christian; Grumiller, Daniel; Stanzer, Philipp

In this paper, we study the time evolution of 2-point functions and entanglement entropy in strongly anisotropic, inhomogeneous and time-dependent N = 4 super Yang-Mills theory in the large N and large ’t Hooft coupling limit using AdS/CFT. On the gravity side this amounts to calculating the length of geodesics and area of extremal surfaces in the dynamical background of two colliding gravitational shockwaves, which we do numerically. We discriminate between three classes of initial conditions corresponding to wide, intermediate and narrow shocks, and show that they exhibit different phenomenology with respect to the nonlocal observables that we determine. Ourmore » results permit to use (holographic) entanglement entropy as an order parameter to distinguish between the two phases of the cross-over from the transparency to the full-stopping scenario in dynamical Yang-Mills plasma formation, which is frequently used as a toy model for heavy ion collisions. The time evolution of entanglement entropy allows to discern four regimes: highly efficient initial growth of entanglement, linear growth, (post) collisional drama and late time (polynomial) fall off. Surprisingly, we found that 2-point functions can be sensitive to the geometry inside the black hole apparent horizon, while we did not find such cases for the entanglement entropy.« less

Optimizing an estuarine water quality monitoring program through an entropy-based hierarchical spatiotemporal Bayesian framework

NASA Astrophysics Data System (ADS)

Alameddine, Ibrahim; Karmakar, Subhankar; Qian, Song S.; Paerl, Hans W.; Reckhow, Kenneth H.

2013-10-01

The total maximum daily load program aims to monitor more than 40,000 standard violations in around 20,000 impaired water bodies across the United States. Given resource limitations, future monitoring efforts have to be hedged against the uncertainties in the monitored system, while taking into account existing knowledge. In that respect, we have developed a hierarchical spatiotemporal Bayesian model that can be used to optimize an existing monitoring network by retaining stations that provide the maximum amount of information, while identifying locations that would benefit from the addition of new stations. The model assumes the water quality parameters are adequately described by a joint matrix normal distribution. The adopted approach allows for a reduction in redundancies, while emphasizing information richness rather than data richness. The developed approach incorporates the concept of entropy to account for the associated uncertainties. Three different entropy-based criteria are adopted: total system entropy, chlorophyll-a standard violation entropy, and dissolved oxygen standard violation entropy. A multiple attribute decision making framework is adopted to integrate the competing design criteria and to generate a single optimal design. The approach is implemented on the water quality monitoring system of the Neuse River Estuary in North Carolina, USA. The model results indicate that the high priority monitoring areas identified by the total system entropy and the dissolved oxygen violation entropy criteria are largely coincident. The monitoring design based on the chlorophyll-a standard violation entropy proved to be less informative, given the low probabilities of violating the water quality standard in the estuary.

Physical Properties of NiFeCrCo-based High-Entropy Alloys

NASA Astrophysics Data System (ADS)

Zaddach, Alexander Joseph

Conventional alloy design has been based on improving the properties of a single base, or solvent, element through relatively small additions of other elements. More recently, research has been conducted on alloys that contain multiple principal elements, particularly multi-component equiatomic alloys. When such alloys form solid solution phases, they are termed "high-entropy alloys" (HEAs) due to their high configurational entropy. These alloys often have favorable properties compared to conventional dilute solution alloys, but their compositional complexity and relative novelty means that they remain difficult to design and their basic properties are often unknown. The motivation for this work is a detailed experimental exploration of some of the basic physical properties of NiFeCrCo-based alloys. NiFeCrCoMn was one of the first equiatomic HEAs developed. As the compositional space within this single system is extremely large, this work focuses primarily on equiatomic alloys and a limited subset of non-equiatomic alloys chosen for their specific properties. Several alloys are prepared using both conventional methods (arc melting) and nonequilibrium methods (mechanical alloying). Properties studied include stacking fault energy, bulk mechanical properties, single crystal elastic constants, and magnetic properties. The equiatomic NiFeCrCo and NiFeCrCoMn alloys were found to have a moderate to low stacking fault energy, 18 -- 30 mJ m-2. As they are single-phase, fcc alloys, they have high tensile ductility. Additionally, they also exhibit high work-hardening rates, resulting in high toughness. NiFeCrCo outperforms the 5-component equiatomic alloy in ductility and toughness. A 5-component alloy with higher Co content to reduce the stacking fault energy also performs well. The single crystal elastic constants were measured using nanoindentation modulus measurements of grains of known orientation. The measured elastic constants were consistent with those calculated using first-principles modeling. Adding Zn in addition to Mn resulted in an alloy that preferred to form multiple phases. After the optimal heat treatment, it forms nano-sized grains of FeCo, which results in permanent magnetic behavior at room temperature.

Hydrodynamic equations for electrons in graphene obtained from the maximum entropy principle

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

Barletti, Luigi, E-mail: luigi.barletti@unifi.it

2014-08-15

The maximum entropy principle is applied to the formal derivation of isothermal, Euler-like equations for semiclassical fermions (electrons and holes) in graphene. After proving general mathematical properties of the equations so obtained, their asymptotic form corresponding to significant physical regimes is investigated. In particular, the diffusive regime, the Maxwell-Boltzmann regime (high temperature), the collimation regime and the degenerate gas limit (vanishing temperature) are considered.

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

Wintermeyer, Niklas; Winters, Andrew R., E-mail: awinters@math.uni-koeln.de; Gassner, Gregor J.

We design an arbitrary high-order accurate nodal discontinuous Galerkin spectral element approximation for the non-linear two dimensional shallow water equations with non-constant, possibly discontinuous, bathymetry on unstructured, possibly curved, quadrilateral meshes. The scheme is derived from an equivalent flux differencing formulation of the split form of the equations. We prove that this discretization exactly preserves the local mass and momentum. Furthermore, combined with a special numerical interface flux function, the method exactly preserves the mathematical entropy, which is the total energy for the shallow water equations. By adding a specific form of interface dissipation to the baseline entropy conserving schememore » we create a provably entropy stable scheme. That is, the numerical scheme discretely satisfies the second law of thermodynamics. Finally, with a particular discretization of the bathymetry source term we prove that the numerical approximation is well-balanced. We provide numerical examples that verify the theoretical findings and furthermore provide an application of the scheme for a partial break of a curved dam test problem.« less

Real-time calculation of a limiting form of the Renyi entropy applied to detection of subtle changes in scattering architecture

PubMed Central

Hughes, M. S.; McCarthy, J. E.; Wickerhauser, M. V.; Marsh, J. N.; Arbeit, J. M.; Fuhrhop, R. W.; Wallace, K. D.; Thomas, T.; Smith, J.; Agyem, K.; Lanza, G. M.; Wickline, S. A.

2009-01-01

Previously a new method for ultrasound signal characterization using entropy Hf was reported, and it was demonstrated that in certain settings, further improvements in signal characterization could be obtained by generalizing to Renyi entropy-based signal characterization If(r) with values of r near 2 (specifically r=1.99) [M. S. Hughes et al., J. Acoust. Soc. Am. 125, 3141–3145 (2009)]. It was speculated that further improvements in sensitivity might be realized at the limit r→2. At that time, such investigation was not feasible due to excessive computational time required to calculate If(r) near this limit. In this paper, an asymptotic expression for the limiting behavior of If(r) as r→2 is derived and used to present results analogous to those obtained with If(1.99). Moreover, the limiting form If,∞ is computable directly from the experimentally measured waveform f(t) by an algorithm that is suitable for real-time calculation and implementation. PMID:19894818

Direct measurement of weakly nonequilibrium system entropy is consistent with Gibbs–Shannon form

PubMed Central

2017-01-01

Stochastic thermodynamics extends classical thermodynamics to small systems in contact with one or more heat baths. It can account for the effects of thermal fluctuations and describe systems far from thermodynamic equilibrium. A basic assumption is that the expression for Shannon entropy is the appropriate description for the entropy of a nonequilibrium system in such a setting. Here we measure experimentally this function in a system that is in local but not global equilibrium. Our system is a micron-scale colloidal particle in water, in a virtual double-well potential created by a feedback trap. We measure the work to erase a fraction of a bit of information and show that it is bounded by the Shannon entropy for a two-state system. Further, by measuring directly the reversibility of slow protocols, we can distinguish unambiguously between protocols that can and cannot reach the expected thermodynamic bounds. PMID:29073017

Entropy production of doubly stochastic quantum channels

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

Müller-Hermes, Alexander, E-mail: muellerh@posteo.net; Department of Mathematical Sciences, University of Copenhagen, 2100 Copenhagen; Stilck França, Daniel, E-mail: dsfranca@mytum.de

2016-02-15

We study the entropy increase of quantum systems evolving under primitive, doubly stochastic Markovian noise and thus converging to the maximally mixed state. This entropy increase can be quantified by a logarithmic-Sobolev constant of the Liouvillian generating the noise. We prove a universal lower bound on this constant that stays invariant under taking tensor-powers. Our methods involve a new comparison method to relate logarithmic-Sobolev constants of different Liouvillians and a technique to compute logarithmic-Sobolev inequalities of Liouvillians with eigenvectors forming a projective representation of a finite abelian group. Our bounds improve upon similar results established before and as an applicationmore » we prove an upper bound on continuous-time quantum capacities. In the last part of this work we study entropy production estimates of discrete-time doubly stochastic quantum channels by extending the framework of discrete-time logarithmic-Sobolev inequalities to the quantum case.« less

Linear entropy and collapse–revival phenomenon for a general formalism N-type four-level atom interacting with a single-mode field

NASA Astrophysics Data System (ADS)

Eied, A. A.

2018-05-01

In this paper, the linear entropy and collapse-revival phenomenon through the relation (< {\\hat{a}}+{\\hat{a}} > -{\\bar{n}}) in a system of N-configuration four-level atom interacting with a single-mode field with additional forms of nonlinearities of both the field and the intensity-dependent atom-field coupling functional are investigated. A factorization of the initial density operator is assumed, considering the field to be initially in a squeezed coherent states and the atom initially in its most upper excited state. The dynamical behavior of the linear entropy and the time evolution of (< {\\hat{a}}+ {\\hat{a}} > -{\\bar{n}}) are analyzed. In particular, the effects of the mean photon number, detuning, Kerr-like medium and the intensity-dependent coupling functional on the entropy and the evolution of (< {\\hat{a}}+ {\\hat{a}} > -{\\bar{n}}) are examined.

Calculation of heat transfer on shuttle type configurations including the effects of variable entropy at boundary layer edge

NASA Technical Reports Server (NTRS)

Dejarnette, F. R.

1972-01-01

A relatively simple method is presented for including the effect of variable entropy at the boundary-layer edge in a heat transfer method developed previously. For each inviscid surface streamline an approximate shockwave shape is calculated using a modified form of Maslen's method for inviscid axisymmetric flows. The entropy for the streamline at the edge of the boundary layer is determined by equating the mass flux through the shock wave to that inside the boundary layer. Approximations used in this technique allow the heating rates along each inviscid surface streamline to be calculated independent of the other streamlines. The shock standoff distances computed by the present method are found to compare well with those computed by Maslen's asymmetric method. Heating rates are presented for blunted circular and elliptical cones and a typical space shuttle orbiter at angles of attack. Variable entropy effects are found to increase heating rates downstream of the nose significantly higher than those computed using normal-shock entropy, and turbulent heating rates increased more than laminar rates. Effects of Reynolds number and angles of attack are also shown.

An improved method for predicting the evolution of the characteristic parameters of an information system

NASA Astrophysics Data System (ADS)

Dushkin, A. V.; Kasatkina, T. I.; Novoseltsev, V. I.; Ivanov, S. V.

2018-03-01

The article proposes a forecasting method that allows, based on the given values of entropy and error level of the first and second kind, to determine the allowable time for forecasting the development of the characteristic parameters of a complex information system. The main feature of the method under consideration is the determination of changes in the characteristic parameters of the development of the information system in the form of the magnitude of the increment in the ratios of its entropy. When a predetermined value of the prediction error ratio is reached, that is, the entropy of the system, the characteristic parameters of the system and the depth of the prediction in time are estimated. The resulting values of the characteristics and will be optimal, since at that moment the system possessed the best ratio of entropy as a measure of the degree of organization and orderliness of the structure of the system. To construct a method for estimating the depth of prediction, it is expedient to use the maximum principle of the value of entropy.

How hidden are hidden processes? A primer on crypticity and entropy convergence

NASA Astrophysics Data System (ADS)

Mahoney, John R.; Ellison, Christopher J.; James, Ryan G.; Crutchfield, James P.

2011-09-01

We investigate a stationary process's crypticity—a measure of the difference between its hidden state information and its observed information—using the causal states of computational mechanics. Here, we motivate crypticity and cryptic order as physically meaningful quantities that monitor how hidden a hidden process is. This is done by recasting previous results on the convergence of block entropy and block-state entropy in a geometric setting, one that is more intuitive and that leads to a number of new results. For example, we connect crypticity to how an observer synchronizes to a process. We show that the block-causal-state entropy is a convex function of block length. We give a complete analysis of spin chains. We present a classification scheme that surveys stationary processes in terms of their possible cryptic and Markov orders. We illustrate related entropy convergence behaviors using a new form of foliated information diagram. Finally, along the way, we provide a variety of interpretations of crypticity and cryptic order to establish their naturalness and pervasiveness. This is also a first step in developing applications in spatially extended and network dynamical systems.

Optimality and inference in hydrology from entropy production considerations: synthetic hillslope numerical experiments

NASA Astrophysics Data System (ADS)

Kollet, S. J.

2015-05-01

In this study, entropy production optimization and inference principles are applied to a synthetic semi-arid hillslope in high-resolution, physics-based simulations. The results suggest that entropy or power is indeed maximized, because of the strong nonlinearity of variably saturated flow and competing processes related to soil moisture fluxes, the depletion of gradients, and the movement of a free water table. Thus, it appears that the maximum entropy production (MEP) principle may indeed be applicable to hydrologic systems. In the application to hydrologic system, the free water table constitutes an important degree of freedom in the optimization of entropy production and may also relate the theory to actual observations. In an ensuing analysis, an attempt is made to transfer the complex, "microscopic" hillslope model into a macroscopic model of reduced complexity using the MEP principle as an interference tool to obtain effective conductance coefficients and forces/gradients. The results demonstrate a new approach for the application of MEP to hydrologic systems and may form the basis for fruitful discussions and research in future.

Directionality theory and the evolution of body size.

PubMed

Demetrius, L

2000-12-07

Directionality theory, a dynamic theory of evolution that integrates population genetics with demography, is based on the concept of evolutionary entropy, a measure of the variability in the age of reproducing individuals in a population. The main tenets of the theory are three principles relating the response to the ecological constraints a population experiences, with trends in entropy as the population evolves under mutation and natural selection. (i) Stationary size or fluctuations around a stationary size (bounded growth): a unidirectional increase in entropy; (ii) prolonged episodes of exponential growth (unbounded growth), large population size: a unidirectional decrease in entropy; and (iii) prolonged episodes of exponential growth (unbounded growth), small population size: random, non-directional change in entropy. We invoke these principles, together with an allometric relationship between entropy, and the morphometric variable body size, to provide evolutionary explanations of three empirical patterns pertaining to trends in body size, namely (i) Cope's rule, the tendency towards size increase within phyletic lineages; (ii) the island rule, which pertains to changes in body size that occur as species migrate from mainland populations to colonize island habitats; and (iii) Bergmann's rule, the tendency towards size increase with increasing latitude. The observation that these ecotypic patterns can be explained in terms of the directionality principles for entropy underscores the significance of evolutionary entropy as a unifying concept in forging a link between micro-evolution, the dynamics of gene frequency change, and macro-evolution, dynamic changes in morphometric variables.

Practical device-independent quantum cryptography via entropy accumulation.

PubMed

Arnon-Friedman, Rotem; Dupuis, Frédéric; Fawzi, Omar; Renner, Renato; Vidick, Thomas

2018-01-31

Device-independent cryptography goes beyond conventional quantum cryptography by providing security that holds independently of the quality of the underlying physical devices. Device-independent protocols are based on the quantum phenomena of non-locality and the violation of Bell inequalities. This high level of security could so far only be established under conditions which are not achievable experimentally. Here we present a property of entropy, termed "entropy accumulation", which asserts that the total amount of entropy of a large system is the sum of its parts. We use this property to prove the security of cryptographic protocols, including device-independent quantum key distribution, while achieving essentially optimal parameters. Recent experimental progress, which enabled loophole-free Bell tests, suggests that the achieved parameters are technologically accessible. Our work hence provides the theoretical groundwork for experimental demonstrations of device-independent cryptography.

Universal thermal corrections to single interval entanglement entropy for two dimensional conformal field theories.

PubMed

Cardy, John; Herzog, Christopher P

2014-05-02

We consider single interval Rényi and entanglement entropies for a two dimensional conformal field theory on a circle at nonzero temperature. Assuming that the finite size of the system introduces a unique ground state with a nonzero mass gap, we calculate the leading corrections to the Rényi and entanglement entropy in a low temperature expansion. These corrections have a universal form for any two dimensional conformal field theory that depends only on the size of the mass gap and its degeneracy. We analyze the limits where the size of the interval becomes small and where it becomes close to the size of the spatial circle.

An entropy correction method for unsteady full potential flows with strong shocks

NASA Technical Reports Server (NTRS)

Whitlow, W., Jr.; Hafez, M. M.; Osher, S. J.

1986-01-01

An entropy correction method for the unsteady full potential equation is presented. The unsteady potential equation is modified to account for entropy jumps across shock waves. The conservative form of the modified equation is solved in generalized coordinates using an implicit, approximate factorization method. A flux-biasing differencing method, which generates the proper amounts of artificial viscosity in supersonic regions, is used to discretize the flow equations in space. Comparisons between the present method and solutions of the Euler equations and between the present method and experimental data are presented. The comparisons show that the present method more accurately models solutions of the Euler equations and experiment than does the isentropic potential formulation.

Entropy-stabilized oxides

PubMed Central

Rost, Christina M.; Sachet, Edward; Borman, Trent; Moballegh, Ali; Dickey, Elizabeth C.; Hou, Dong; Jones, Jacob L.; Curtarolo, Stefano; Maria, Jon-Paul

2015-01-01

Configurational disorder can be compositionally engineered into mixed oxide by populating a single sublattice with many distinct cations. The formulations promote novel and entropy-stabilized forms of crystalline matter where metal cations are incorporated in new ways. Here, through rigorous experiments, a simple thermodynamic model, and a five-component oxide formulation, we demonstrate beyond reasonable doubt that entropy predominates the thermodynamic landscape, and drives a reversible solid-state transformation between a multiphase and single-phase state. In the latter, cation distributions are proven to be random and homogeneous. The findings validate the hypothesis that deliberate configurational disorder provides an orthogonal strategy to imagine and discover new phases of crystalline matter and untapped opportunities for property engineering. PMID:26415623

Preserved Entropy, quantum criticality and fragile magnetism

NASA Astrophysics Data System (ADS)

Canfield, Paul

A large swath of strongly correlated electron systems can be associated with the phenomenon of preserved entropy and fragile magnetism. In this talk I will present our thoughts and plans for the discovery and development of lanthanide and transition metal based, strongly correlated systems that are revealed by suppressed, fragile magnetism or grow out of preserved entropy. This talk is based on work published in This work was supported by the U.S. Dept. of Energy, Basic Energy Science, Division of Materials Sciences and Engineering under Contract No. DE-AC02-07CH11358 as well as by the Gordon and Betty Moore Foundations EPiQS Initiative through Grant GBMF4411.

Conditional maximum-entropy method for selecting prior distributions in Bayesian statistics

NASA Astrophysics Data System (ADS)

Abe, Sumiyoshi

2014-11-01

The conditional maximum-entropy method (abbreviated here as C-MaxEnt) is formulated for selecting prior probability distributions in Bayesian statistics for parameter estimation. This method is inspired by a statistical-mechanical approach to systems governed by dynamics with largely separated time scales and is based on three key concepts: conjugate pairs of variables, dimensionless integration measures with coarse-graining factors and partial maximization of the joint entropy. The method enables one to calculate a prior purely from a likelihood in a simple way. It is shown, in particular, how it not only yields Jeffreys's rules but also reveals new structures hidden behind them.

Dispersion entropy for the analysis of resting-state MEG regularity in Alzheimer's disease.

PubMed

Azami, Hamed; Rostaghi, Mostafa; Fernandez, Alberto; Escudero, Javier

2016-08-01

Alzheimer's disease (AD) is a progressive degenerative brain disorder affecting memory, thinking, behaviour and emotion. It is the most common form of dementia and a big social problem in western societies. The analysis of brain activity may help to diagnose this disease. Changes in entropy methods have been reported useful in research studies to characterize AD. We have recently proposed dispersion entropy (DisEn) as a very fast and powerful tool to quantify the irregularity of time series. The aim of this paper is to evaluate the ability of DisEn, in comparison with fuzzy entropy (FuzEn), sample entropy (SampEn), and permutation entropy (PerEn), to discriminate 36 AD patients from 26 elderly control subjects using resting-state magnetoencephalogram (MEG) signals. The results obtained by DisEn, FuzEn, and SampEn, unlike PerEn, show that the AD patients' signals are more regular than controls' time series. The p-values obtained by DisEn, FuzEn, SampEn, and PerEn based methods demonstrate the superiority of DisEn over PerEn, SampEn, and PerEn. Moreover, the computation time for the newly proposed DisEn-based method is noticeably less than for the FuzEn, SampEn, and PerEn based approaches.

Multi-Scale Low-Entropy Method for Optimizing the Processing Parameters during Automated Fiber Placement.

PubMed

Han, Zhenyu; Sun, Shouzheng; Fu, Hongya; Fu, Yunzhong

2017-09-03

Automated fiber placement (AFP) process includes a variety of energy forms and multi-scale effects. This contribution proposes a novel multi-scale low-entropy method aiming at optimizing processing parameters in an AFP process, where multi-scale effect, energy consumption, energy utilization efficiency and mechanical properties of micro-system could be taken into account synthetically. Taking a carbon fiber/epoxy prepreg as an example, mechanical properties of macro-meso-scale are obtained by Finite Element Method (FEM). A multi-scale energy transfer model is then established to input the macroscopic results into the microscopic system as its boundary condition, which can communicate with different scales. Furthermore, microscopic characteristics, mainly micro-scale adsorption energy, diffusion coefficient entropy-enthalpy values, are calculated under different processing parameters based on molecular dynamics method. Low-entropy region is then obtained in terms of the interrelation among entropy-enthalpy values, microscopic mechanical properties (interface adsorbability and matrix fluidity) and processing parameters to guarantee better fluidity, stronger adsorption, lower energy consumption and higher energy quality collaboratively. Finally, nine groups of experiments are carried out to verify the validity of the simulation results. The results show that the low-entropy optimization method can reduce void content effectively, and further improve the mechanical properties of laminates.

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

Bialynicki-Birula, Iwo

Quantum-mechanical uncertainty relations for position and momentum are expressed in the form of inequalities involving the Renyi entropies. The proof of these inequalities requires the use of the exact expression for the (p,q)-norm of the Fourier transformation derived by Babenko and Beckner. Analogous uncertainty relations are derived for angle and angular momentum and also for a pair of complementary observables in N-level systems. All these uncertainty relations become more attractive when expressed in terms of the symmetrized Renyi entropies.

Intra- and inter-individual variation of BIS-index and Entropy during controlled sedation with midazolam/remifentanil and dexmedetomidine/remifentanil in healthy volunteers: an interventional study.

PubMed

Haenggi, Matthias; Ypparila-Wolters, Heidi; Hauser, Kathrin; Caviezel, Claudio; Takala, Jukka; Korhonen, Ilkka; Jakob, Stephan M

2009-01-01

We studied intra-individual and inter-individual variability of two online sedation monitors, BIS and Entropy, in volunteers under sedation. Ten healthy volunteers were sedated in a stepwise manner with doses of either midazolam and remifentanil or dexmedetomidine and remifentanil. One week later the procedure was repeated with the remaining drug combination. The doses were adjusted to achieve three different sedation levels (Ramsay Scores 2, 3 and 4) and controlled by a computer-driven drug-delivery system to maintain stable plasma concentrations of the drugs. At each level of sedation, BIS and Entropy (response entropy and state entropy) values were recorded for 20 minutes. Baseline recordings were obtained before the sedative medications were administered. Both inter-individual and intra-individual variability increased as the sedation level deepened. Entropy values showed greater variability than BIS(R) values, and the variability was greater during dexmedetomidine/remifentanil sedation than during midazolam/remifentanil sedation. The large intra-individual and inter-individual variability of BIS and Entropy values in sedated volunteers makes the determination of sedation levels by processed electroencephalogram (EEG) variables impossible. Reports in the literature which draw conclusions based on processed EEG variables obtained from sedated intensive care unit (ICU) patients may be inaccurate due to this variability. clinicaltrials.gov Nr. NCT00641563.

Testing the mutual information expansion of entropy with multivariate Gaussian distributions.

PubMed

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

2017-12-14

The mutual information expansion (MIE) represents an approximation of the configurational entropy in terms of low-dimensional integrals. It is frequently employed to compute entropies from simulation data of large systems, such as macromolecules, for which brute-force evaluation of the full configurational integral is intractable. Here, we test the validity of MIE for systems consisting of more than m = 100 degrees of freedom (dofs). The dofs are distributed according to multivariate Gaussian distributions which were generated from protein structures using a variant of the anisotropic network model. For the Gaussian distributions, we have semi-analytical access to the configurational entropy as well as to all contributions of MIE. This allows us to accurately assess the validity of MIE for different situations. We find that MIE diverges for systems containing long-range correlations which means that the error of consecutive MIE approximations grows with the truncation order n for all tractable n ≪ m. This fact implies severe limitations on the applicability of MIE, which are discussed in the article. For systems with correlations that decay exponentially with distance, MIE represents an asymptotic expansion of entropy, where the first successive MIE approximations approach the exact entropy, while MIE also diverges for larger orders. In this case, MIE serves as a useful entropy expansion when truncated up to a specific truncation order which depends on the correlation length of the system.

It is not the entropy you produce, rather, how you produce it

PubMed Central

Volk, Tyler; Pauluis, Olivier

2010-01-01

The principle of maximum entropy production (MEP) seeks to better understand a large variety of the Earth's environmental and ecological systems by postulating that processes far from thermodynamic equilibrium will ‘adapt to steady states at which they dissipate energy and produce entropy at the maximum possible rate’. Our aim in this ‘outside view’, invited by Axel Kleidon, is to focus on what we think is an outstanding challenge for MEP and for irreversible thermodynamics in general: making specific predictions about the relative contribution of individual processes to entropy production. Using studies that compared entropy production in the atmosphere of a dry versus humid Earth, we show that two systems might have the same entropy production rate but very different internal dynamics of dissipation. Using the results of several of the papers in this special issue and a thought experiment, we show that components of life-containing systems can evolve to either lower or raise the entropy production rate. Our analysis makes explicit fundamental questions for MEP that should be brought into focus: can MEP predict not just the overall state of entropy production of a system but also the details of the sub-systems of dissipaters within the system? Which fluxes of the system are those that are most likely to be maximized? How it is possible for MEP theory to be so domain-neutral that it can claim to apply equally to both purely physical–chemical systems and also systems governed by the ‘laws’ of biological evolution? We conclude that the principle of MEP needs to take on the issue of exactly how entropy is produced. PMID:20368249

Hydration of an apolar solute in a two-dimensional waterlike lattice fluid

NASA Astrophysics Data System (ADS)

Buzano, C.; de Stefanis, E.; Pretti, M.

2005-05-01

In a previous work, we investigated a two-dimensional lattice-fluid model, displaying some waterlike thermodynamic anomalies. The model, defined on a triangular lattice, is now extended to aqueous solutions with apolar species. Water molecules are of the “Mercedes Benz” type, i.e., they possess a D3 (equilateral triangle) symmetry, with three equivalent bonding arms. Bond formation depends both on orientation and local density. The insertion of inert molecules displays typical signatures of hydrophobic hydration: large positive transfer free energy, large negative transfer entropy (at low temperature), strong temperature dependence of the transfer enthalpy and entropy, i.e., large (positive) transfer heat capacity. Model properties are derived by a generalized first order approximation on a triangle cluster.

Hydration of an apolar solute in a two-dimensional waterlike lattice fluid.

PubMed

Buzano, C; De Stefanis, E; Pretti, M

2005-05-01

In a previous work, we investigated a two-dimensional lattice-fluid model, displaying some waterlike thermodynamic anomalies. The model, defined on a triangular lattice, is now extended to aqueous solutions with apolar species. Water molecules are of the "Mercedes Benz" type, i.e., they possess a D3 (equilateral triangle) symmetry, with three equivalent bonding arms. Bond formation depends both on orientation and local density. The insertion of inert molecules displays typical signatures of hydrophobic hydration: large positive transfer free energy, large negative transfer entropy (at low temperature), strong temperature dependence of the transfer enthalpy and entropy, i.e., large (positive) transfer heat capacity. Model properties are derived by a generalized first order approximation on a triangle cluster.

Trading coherence and entropy by a quantum Maxwell demon

NASA Astrophysics Data System (ADS)

Lebedev, A. V.; Oehri, D.; Lesovik, G. B.; Blatter, G.

2016-11-01

The second law of thermodynamics states that the entropy of a closed system is nondecreasing. Discussing the second law in the quantum world poses different challenges and provides different opportunities, involving fundamental quantum-information-theoretic questions and interesting quantum-engineered devices. In quantum mechanics, systems with an evolution described by a so-called unital quantum channel evolve with a nondecreasing entropy. Here, we seek the opposite, a system described by a nonunital and, furthermore, energy-conserving channel that describes a system whose entropy decreases with time. We propose a setup involving a mesoscopic four-lead scatterer augmented by a microenvironment in the form of a spin that realizes this goal. Within this nonunital and energy-conserving quantum channel, the microenvironment acts with two noncommuting operations on the system in an autonomous way. We find that the process corresponds to a partial exchange or swap between the system and environment quantum states, with the system's entropy decreasing if the environment's state is more pure. This entropy-decreasing process is naturally expressed through the action of a quantum Maxwell demon and we propose a quantum-thermodynamic engine with four qubits that extracts work from a single heat reservoir when provided with a reservoir of pure qubits. The special feature of this engine, which derives from the energy conservation in the nonunital quantum channel, is its separation into two cycles, a working cycle and an entropy cycle, allowing us to run this engine with no local waste heat.

Entanglement entropy of critical spin liquids.

PubMed

Zhang, Yi; Grover, Tarun; Vishwanath, Ashvin

2011-08-05

Quantum spin liquids are phases of matter whose internal structure is not captured by a local order parameter. Particularly intriguing are critical spin liquids, where strongly interacting excitations control low energy properties. Here we calculate their bipartite entanglement entropy that characterizes their quantum structure. In particular we calculate the Renyi entropy S(2) on model wave functions obtained by Gutzwiller projection of a Fermi sea. Although the wave functions are not sign positive, S(2) can be calculated on relatively large systems (>324 spins) using the variational Monte Carlo technique. On the triangular lattice we find that entanglement entropy of the projected Fermi sea state violates the boundary law, with S(2) enhanced by a logarithmic factor. This is an unusual result for a bosonic wave function reflecting the presence of emergent fermions. These techniques can be extended to study a wide class of other phases.

Short interval expansion of Rényi entropy on torus

NASA Astrophysics Data System (ADS)

Chen, Bin; Wu, Jun-Bao; Zhang, Jia-ju

2016-08-01

We investigate the short interval expansion of the Rényi entropy for two-dimensional conformal field theory (CFT) on a torus. We require the length of the interval ℓ to be small with respect to the spatial and temporal sizes of the torus. The operator product expansion of the twist operators allows us to compute the short interval expansion of the Rényi entropy at any temperature. In particular, we pay special attention to the large c CFTs dual to the AdS3 gravity and its cousins. At both low and high temperature limits, we read the Rényi entropies to order ℓ6, and find good agreements with holographic results. Moreover, the expansion allows us to read 1 /c contribution, which is hard to get by expanding the thermal density matrix. We generalize the study to the case with the chemical potential as well.

Estimation of conformational entropy in protein-ligand interactions: a computational perspective.

PubMed

Polyansky, Anton A; Zubac, Ruben; Zagrovic, Bojan

2012-01-01

Conformational entropy is an important component of the change in free energy upon binding of a ligand to its target protein. As a consequence, development of computational techniques for reliable estimation of conformational entropies is currently receiving an increased level of attention in the context of computational drug design. Here, we review the most commonly used techniques for conformational entropy estimation from classical molecular dynamics simulations. Although by-and-large still not directly used in practical drug design, these techniques provide a golden standard for developing other, computationally less-demanding methods for such applications, in addition to furthering our understanding of protein-ligand interactions in general. In particular, we focus on the quasi-harmonic approximation and discuss different approaches that can be used to go beyond it, most notably, when it comes to treating anharmonic and/or correlated motions. In addition to reviewing basic theoretical formalisms, we provide a concrete set of steps required to successfully calculate conformational entropy from molecular dynamics simulations, as well as discuss a number of practical issues that may arise in such calculations.

A bound on holographic entanglement entropy from inverse mean curvature flow

NASA Astrophysics Data System (ADS)

Fischetti, Sebastian; Wiseman, Toby

2017-06-01

Entanglement entropies are notoriously difficult to compute. Large-N strongly-coupled holographic CFTs are an important exception, where the AdS/CFT dictionary gives the entanglement entropy of a CFT region in terms of the area of an extremal bulk surface anchored to the AdS boundary. Using this prescription, we show—for quite general states of (2  +  1)-dimensional such CFTs—that the renormalized entanglement entropy of any region of the CFT is bounded from above by a weighted local energy density. The key ingredient in this construction is the inverse mean curvature (IMC) flow, which we suitably generalize to flows of surfaces anchored to the AdS boundary. Our bound can then be thought of as a ‘subregion’ Penrose inequality in asymptotically locally AdS spacetimes, similar to the Penrose inequalities obtained from IMC flows in asymptotically flat spacetimes. Combining the result with positivity of relative entropy, we argue that our bound is valid perturbatively in 1/N, and conjecture that a restricted version of it holds in any CFT.

Lexical Predictability During Natural Reading: Effects of Surprisal and Entropy Reduction.

PubMed

Lowder, Matthew W; Choi, Wonil; Ferreira, Fernanda; Henderson, John M

2018-06-01

What are the effects of word-by-word predictability on sentence processing times during the natural reading of a text? Although information complexity metrics such as surprisal and entropy reduction have been useful in addressing this question, these metrics tend to be estimated using computational language models, which require some degree of commitment to a particular theory of language processing. Taking a different approach, this study implemented a large-scale cumulative cloze task to collect word-by-word predictability data for 40 passages and compute surprisal and entropy reduction values in a theory-neutral manner. A separate group of participants read the same texts while their eye movements were recorded. Results showed that increases in surprisal and entropy reduction were both associated with increases in reading times. Furthermore, these effects did not depend on the global difficulty of the text. The findings suggest that surprisal and entropy reduction independently contribute to variation in reading times, as these metrics seem to capture different aspects of lexical predictability. Copyright © 2018 Cognitive Science Society, Inc.

Maximum Entropy/Optimal Projection (MEOP) control design synthesis: Optimal quantification of the major design tradeoffs

NASA Technical Reports Server (NTRS)

Hyland, D. C.; Bernstein, D. S.

1987-01-01

The underlying philosophy and motivation of the optimal projection/maximum entropy (OP/ME) stochastic modeling and reduced control design methodology for high order systems with parameter uncertainties are discussed. The OP/ME design equations for reduced-order dynamic compensation including the effect of parameter uncertainties are reviewed. The application of the methodology to several Large Space Structures (LSS) problems of representative complexity is illustrated.

Exploring nonlocal observables in shock wave collisions

DOE PAGES

Ecker, Christian; Grumiller, Daniel; Stanzer, Philipp; ...

2016-11-09

In this paper, we study the time evolution of 2-point functions and entanglement entropy in strongly anisotropic, inhomogeneous and time-dependent N = 4 super Yang-Mills theory in the large N and large ’t Hooft coupling limit using AdS/CFT. On the gravity side this amounts to calculating the length of geodesics and area of extremal surfaces in the dynamical background of two colliding gravitational shockwaves, which we do numerically. We discriminate between three classes of initial conditions corresponding to wide, intermediate and narrow shocks, and show that they exhibit different phenomenology with respect to the nonlocal observables that we determine. Ourmore » results permit to use (holographic) entanglement entropy as an order parameter to distinguish between the two phases of the cross-over from the transparency to the full-stopping scenario in dynamical Yang-Mills plasma formation, which is frequently used as a toy model for heavy ion collisions. The time evolution of entanglement entropy allows to discern four regimes: highly efficient initial growth of entanglement, linear growth, (post) collisional drama and late time (polynomial) fall off. Surprisingly, we found that 2-point functions can be sensitive to the geometry inside the black hole apparent horizon, while we did not find such cases for the entanglement entropy.« less

Metallization of vanadium dioxide driven by large phonon entropy

DOE PAGES

Budai, John D.; Hong, Jiawang; Manley, Michael E.; ...

2014-11-10

Phase competition underlies many remarkable and technologically important phenomena in transition-metal oxides. Vanadium dioxide exhibits a first-order metal-insulator transition (MIT) near room temperature, where conductivity is suppressed and the lattice changes from tetragonal to monoclinic on cooling. Ongoing attempts to explain this coupled structural and electronic transition begin with two classic starting points: a Peierls MIT driven by instabilities in electron-lattice dynamics versus a Mott MIT where strong electron-electron correlations drive charge localization1-10. A key-missing piece of the VO2 puzzle is the role of lattice vibrations. Moreover, a comprehensive thermodynamic treatment must integrate both entropic and energetic aspects of themore » transition. Our measurements establish that the entropy driving the MIT is dominated by strongly anharmonic phonons rather than electronic contributions, and provide a direct determination of phonon dispersions. Our calculations identify softer bonding as the origin of the large vibrational entropy stabilizing the metallic rutile phase. They further reveal how a balance between higher entropy in the metal and orbital-driven lower energy in the insulator fully describes the thermodynamic forces controlling the MIT. This study illustrates the critical role of anharmonic lattice dynamics in metal-oxide phase competition, and provides guidance for the predictive design of new materials.« less

Nonlinear aerodynamic effects on bodies in supersonic flow

NASA Technical Reports Server (NTRS)

Pittman, J. L.; Siclari, M. J.

1984-01-01

The supersonic flow about generic bodies was analyzed to identify the elments of the nonlinear flow and to determine the influence of geometry and flow conditions on the magnitude of these nonlinearities. The nonlinear effects were attributed to separated-flow nonlinearities and attached-flow nonlinearities. The nonlinear attached-flow contribution was further broken down into large-disturbance effects and entropy effects. Conical, attached-flow bundaries were developed to illustrate the flow regimes where the nonlinear effects are significant, and the use of these boundaries for angle of attack and three-dimensional geometries was indicated. Normal-force and pressure comparisons showed that the large-disturbance and separated-flow effects were the dominant nonlinear effects at low supersonic Mach numbers and that the entropy effects were dominant for high supersonic Mach number flow. The magnitude of all the nonlinear effects increased with increasing angle of attack. A full-potential method, NCOREL, which includes an approximate entropy correction, was shown to provide accurate attached-flow pressure estimates from Mach 1.6 through 4.6.

Near room temperature magnetocaloric properties and the universal curve of MnCoGe1-xCux

NASA Astrophysics Data System (ADS)

Si, Xiaodong; Liu, Yongsheng; Lu, Xiaofei; Shen, Yulong; Wang, Wenli; Yu, Wenying; Zhou, Tao; Gao, Tian

2017-05-01

Intermetallic compounds based on MnCoGe have drawn attention due to the coupled magnetic and structural transformations and the large magnetocaloric entropy. Here, we provide a systematic comparison of experimental data under different magnetic fields with magnetic and the magnetocaloric properties. The ferromagnetic transition temperature (TC) increases from 353.4(6) K for x = 0.01 to 363.4(4) K for x = 0.04 with increasing nominal copper content. The maximum magnetic entropy change |ΔSM| in a magnetic field change of 5 T is found to be 18.3(2) J/(kg K) with a large relative cooling power (RCP) value of 292.5(4) J/kg for x = 0.01, revealing that the present system can provide an acceptable magnetocaloric effect at a cheaper price for magnetic refrigeration materials. Making attempt to contrast a master curve for the present system, we find the experimental values of magnetic field dependence of the magnetic entropy change are consistent with a phenomenological universal curve.

Larson-Miller Constant of Heat-Resistant Steel

NASA Astrophysics Data System (ADS)

Tamura, Manabu; Abe, Fujio; Shiba, Kiyoyuki; Sakasegawa, Hideo; Tanigawa, Hiroyasu

2013-06-01

Long-term rupture data for 79 types of heat-resistant steels including carbon steel, low-alloy steel, high-alloy steel, austenitic stainless steel, and superalloy were analyzed, and a constant for the Larson-Miller (LM) parameter was obtained in the current study for each material. The calculated LM constant, C, is approximately 20 for heat-resistant steels and alloys except for high-alloy martensitic steels with high creep resistance, for which C ≈ 30 . The apparent activation energy was also calculated, and the LM constant was found to be proportional to the apparent activation energy with a high correlation coefficient, which suggests that the LM constant is a material constant possessing intrinsic physical meaning. The contribution of the entropy change to the LM constant is not small, especially for several martensitic steels with large values of C. Deformation of such martensitic steels should accompany a large entropy change of 10 times the gas constant at least, besides the entropy change due to self-diffusion.

Role of specific cations and water entropy on the stability of branched DNA motif structures.

PubMed

Pascal, Tod A; Goddard, William A; Maiti, Prabal K; Vaidehi, Nagarajan

2012-10-11

DNA three-way junctions (TWJs) are important intermediates in various cellular processes and are the simplest of a family of branched nucleic acids being considered as scaffolds for biomolecular nanotechnology. Branched nucleic acids are stabilized by divalent cations such as Mg(2+), presumably due to condensation and neutralization of the negatively charged DNA backbone. However, electrostatic screening effects point to more complex solvation dynamics and a large role of interfacial waters in thermodynamic stability. Here, we report extensive computer simulations in explicit water and salt on a model TWJ and use free energy calculations to quantify the role of ionic character and strength on stability. We find that enthalpic stabilization of the first and second hydration shells by Mg(2+) accounts for 1/3 and all of the free energy gain in 50% and pure MgCl(2) solutions, respectively. The more distorted DNA molecule is actually destabilized in pure MgCl(2) compared to pure NaCl. Notably, the first shell, interfacial waters have very low translational and rotational entropy (i.e., mobility) compared to the bulk, an entropic loss that is overcompensated by increased enthalpy from additional electrostatic interactions with Mg(2+). In contrast, the second hydration shell has anomalously high entropy as it is trapped between an immobile and bulklike layer. The nonmonotonic entropic signature and long-range perturbations of the hydration shells to Mg(2+) may have implications in the molecular recognition of these motifs. For example, we find that low salt stabilizes the parallel configuration of the three-way junction, whereas at normal salt we find antiparallel configurations deduced from the NMR. We use the 2PT analysis to follow the thermodynamics of this transition and find that the free energy barrier is dominated by entropic effects that result from the decreased surface area of the antiparallel form which has a smaller number of low entropy waters in the first monolayer.

Information entropy method and the description of echo hologram formation in gaseous media

NASA Astrophysics Data System (ADS)

Garnaeva, G. I.; Nefediev, L. A.; Akhmedshina, E. N.

2018-02-01

The effect of collisions with a change in velocity of gas particles, on the value of information entropy, is associated with the spectral structure of the echo hologram’s response, where its temporal form is considered. It is shown that collisions with a change in gas particle velocity increase the ‘parasitical’ information, on the background of which the information contained in the temporary shape of the object laser pulse is lost.

Critical Assessment 14: High Entropy Alloys and Their Development as Structural Materials (Postprint)

DTIC Science & Technology

2015-01-01

Mn and Cu or on refractory metals such as V, Cr, Ti, Mo, Nb , Ta, W, Zr and Hf.5,6 The compound forming elements Al and Ti are often added to both...additional properties include environmental resistance , processibil- ity, appearance (for architectural uses) and low cost. Workhardening and solid...be successful, and some work already reports on the corrosion resistance , oxidation behaviour and wear properties of structural HEAs.5 High entropy

Respiration-Averaged CT for Attenuation Correction of PET Images – Impact on PET Texture Features in Non-Small Cell Lung Cancer Patients

PubMed Central

Cheng, Nai-Ming; Fang, Yu-Hua Dean; Tsan, Din-Li

2016-01-01

Purpose We compared attenuation correction of PET images with helical CT (PET/HCT) and respiration-averaged CT (PET/ACT) in patients with non-small-cell lung cancer (NSCLC) with the goal of investigating the impact of respiration-averaged CT on 18F FDG PET texture parameters. Materials and Methods A total of 56 patients were enrolled. Tumors were segmented on pretreatment PET images using the adaptive threshold. Twelve different texture parameters were computed: standard uptake value (SUV) entropy, uniformity, entropy, dissimilarity, homogeneity, coarseness, busyness, contrast, complexity, grey-level nonuniformity, zone-size nonuniformity, and high grey-level large zone emphasis. Comparisons of PET/HCT and PET/ACT were performed using Wilcoxon signed-rank tests, intraclass correlation coefficients, and Bland-Altman analysis. Receiver operating characteristic (ROC) curves as well as univariate and multivariate Cox regression analyses were used to identify the parameters significantly associated with disease-specific survival (DSS). A fixed threshold at 45% of the maximum SUV (T45) was used for validation. Results SUV maximum and total lesion glycolysis (TLG) were significantly higher in PET/ACT. However, texture parameters obtained with PET/ACT and PET/HCT showed a high degree of agreement. The lowest levels of variation between the two modalities were observed for SUV entropy (9.7%) and entropy (9.8%). SUV entropy, entropy, and coarseness from both PET/ACT and PET/HCT were significantly associated with DSS. Validation analyses using T45 confirmed the usefulness of SUV entropy and entropy in both PET/HCT and PET/ACT for the prediction of DSS, but only coarseness from PET/ACT achieved the statistical significance threshold. Conclusions Our results indicate that 1) texture parameters from PET/ACT are clinically useful in the prediction of survival in NSCLC patients and 2) SUV entropy and entropy are robust to attenuation correction methods. PMID:26930211

Entropic Imaging of Cataract Lens: An In Vitro Study

PubMed Central

Shung, K. Kirk; Tsui, Po-Hsiang; Fang, Jui; Ma, Hsiang-Yang; Wu, Shuicai; Lin, Chung-Chih

2014-01-01

Phacoemulsification is a common surgical method for treating advanced cataracts. Determining the optimal phacoemulsification energy depends on the hardness of the lens involved. Previous studies have shown that it is possible to evaluate lens hardness via ultrasound parametric imaging based on statistical models that require data to follow a specific distribution. To make the method more system-adaptive, nonmodel-based imaging approach may be necessary in the visualization of lens hardness. This study investigated the feasibility of applying an information theory derived parameter – Shannon entropy from ultrasound backscatter to quantify lens hardness. To determine the physical significance of entropy, we performed computer simulations to investigate the relationship between the signal-to-noise ratio (SNR) based on the Rayleigh distribution and Shannon entropy. Young's modulus was measured in porcine lenses, in which cataracts had been artificially induced by the immersion in formalin solution in vitro. A 35-MHz ultrasound transducer was used to scan the cataract lenses for entropy imaging. The results showed that the entropy is 4.8 when the backscatter data form a Rayleigh distribution corresponding to an SNR of 1.91. The Young's modulus of the lens increased from approximately 8 to 100 kPa when we increased the immersion time from 40 to 160 min (correlation coefficient r = 0.99). Furthermore, the results indicated that entropy imaging seemed to facilitate visualizing different degrees of lens hardening. The mean entropy value increased from 2.7 to 4.0 as the Young's modulus increased from 8 to 100 kPa (r = 0.85), suggesting that entropy imaging may have greater potential than that of conventional statistical parametric imaging in determining the optimal energy to apply during phacoemulsification. PMID:24760103

Rényi entropies after releasing the Néel state in the XXZ spin-chain

NASA Astrophysics Data System (ADS)

Alba, Vincenzo; Calabrese, Pasquale

2017-11-01

We study the Rényi entropies in the spin-1/2 anisotropic Heisenberg chain after a quantum quench starting from the Néel state. The quench action method allows us to obtain the stationary Rényi entropies for arbitrary values of the index α as generalised free energies evaluated over a calculable thermodynamic macrostate depending on α. We work out this macrostate for several values of α and of the anisotropy Δ by solving the thermodynamic Bethe ansatz equations. By varying α different regions of the Hamiltonian spectrum are accessed. The two extremes are α\\to∞ for which the thermodynamic macrostate is either the ground state or a low-lying excited state (depending on Δ) and α=0 when the macrostate is the infinite temperature state. The Rényi entropies are easily obtained from the macrostate as function of α and a few interesting limits are analytically characterised. We provide robust numerical evidence to confirm our results using exact diagonalisation and a stochastic numerical implementation of Bethe ansatz. Finally, using tDMRG we calculate the time evolution of the Rényi entanglement entropies. For large subsystems and for any α, their density turns out to be compatible with that of the thermodynamic Rényi entropies.

Wess-Zumino consistency condition for entanglement entropy.

PubMed

Banerjee, Shamik

2012-07-06

In this Letter, we consider the variation of the entanglement entropy of a region as the shape of the entangling surface is changed. We show that the variation satisfies a Wess-Zumino-like integrability condition in field theories which can be consistently coupled to gravity. In this case, the "anomaly" is localized on the entangling surface. The solution of the integrability condition should give all the nontrivial finite local terms which can appear in the variation of the entanglement entropy. The answers depend on the intrinsic and extrinsic geometry of the entangling surface, but the form does not depend on the details of the field theory. The coefficients, which multiply the purely geometric contributions, will depend on the particular details of the field theory.

Computer program for calculation of real gas turbulent boundary layers with variable edge entropy

NASA Technical Reports Server (NTRS)

Boney, L. R.

1974-01-01

A user's manual for a computer program which calculates real gas turbulent boundary layers with variable edge entropy on a blunt cone or flat plate at zero angle of attack is presented. An integral method is used. The method includes the effect of real gas in thermodynamic equilibrium and variable edge entropy. A modified Crocco enthalpy velocity relationship is used for the enthalpy profiles and an empirical correlation of the N-power law profile is used for the velocity profile. The skin-friction-coefficient expressions of Spalding and Chi and Van Driest are used in the solution of the momentum equation and in the heat-transfer predictions that use several modified forms of Reynolds analogy.

Shannon entropy and Fisher information of the one-dimensional Klein-Gordon oscillator with energy-dependent potential

NASA Astrophysics Data System (ADS)

Boumali, Abdelmalek; Labidi, Malika

2018-02-01

In this paper, we studied, at first, the influence of the energy-dependent potentials on the one-dimensionless Klein-Gordon oscillator. Then, the Shannon entropy and Fisher information of this system are investigated. The position and momentum information entropies for the low-lying states n = 0, 1, 2 are calculated. Some interesting features of both Fisher and Shannon densities, as well as the probability densities, are demonstrated. Finally, the Stam, Cramer-Rao and Bialynicki-Birula-Mycielski (BBM) inequalities have been checked, and their comparison with the regarding results have been reported. We showed that the BBM inequality is still valid in the form Sx + Sp ≥ 1 +ln π, as well as in ordinary quantum mechanics.

Quantum Liouville theory and BTZ black hole entropy

NASA Astrophysics Data System (ADS)

Chen, Yujun

In this thesis I give an explicit conformal field theory description of (2+1)-dimensional BTZ black hole entropy. In the boundary Liouville field theory I investigate the reducible Verma modules in the elliptic sector, which correspond to certain irreducible representations of the quantum algebra Uq(sl2) ⊙ Uq̂(sl2). I show that there are states that decouple from these reducible Verma modules in a similar fashion to the decoupling of null states in minimal models. Because of the nonstandard form of the Ward identity for the two-point correlation functions in quantum Liouville field theory, these decoupling states have positive-definite norms. The unitary representations built on these decoupling states give the Bekenstein-Hawking entropy of the BTZ black hole.

Variability of textural features in FDG PET images due to different acquisition modes and reconstruction parameters.

PubMed

Galavis, Paulina E; Hollensen, Christian; Jallow, Ngoneh; Paliwal, Bhudatt; Jeraj, Robert

2010-10-01

Characterization of textural features (spatial distributions of image intensity levels) has been considered as a tool for automatic tumor segmentation. The purpose of this work is to study the variability of the textural features in PET images due to different acquisition modes and reconstruction parameters. Twenty patients with solid tumors underwent PET/CT scans on a GE Discovery VCT scanner, 45-60 minutes post-injection of 10 mCi of [(18)F]FDG. Scans were acquired in both 2D and 3D modes. For each acquisition the raw PET data was reconstructed using five different reconstruction parameters. Lesions were segmented on a default image using the threshold of 40% of maximum SUV. Fifty different texture features were calculated inside the tumors. The range of variations of the features were calculated with respect to the average value. Fifty textural features were classified based on the range of variation in three categories: small, intermediate and large variability. Features with small variability (range ≤ 5%) were entropy-first order, energy, maximal correlation coefficient (second order feature) and low-gray level run emphasis (high-order feature). The features with intermediate variability (10% ≤ range ≤ 25%) were entropy-GLCM, sum entropy, high gray level run emphsis, gray level non-uniformity, small number emphasis, and entropy-NGL. Forty remaining features presented large variations (range > 30%). Textural features such as entropy-first order, energy, maximal correlation coefficient, and low-gray level run emphasis exhibited small variations due to different acquisition modes and reconstruction parameters. Features with low level of variations are better candidates for reproducible tumor segmentation. Even though features such as contrast-NGTD, coarseness, homogeneity, and busyness have been previously used, our data indicated that these features presented large variations, therefore they could not be considered as a good candidates for tumor segmentation.

Variability of textural features in FDG PET images due to different acquisition modes and reconstruction parameters

PubMed Central

GALAVIS, PAULINA E.; HOLLENSEN, CHRISTIAN; JALLOW, NGONEH; PALIWAL, BHUDATT; JERAJ, ROBERT

2014-01-01

Background Characterization of textural features (spatial distributions of image intensity levels) has been considered as a tool for automatic tumor segmentation. The purpose of this work is to study the variability of the textural features in PET images due to different acquisition modes and reconstruction parameters. Material and methods Twenty patients with solid tumors underwent PET/CT scans on a GE Discovery VCT scanner, 45–60 minutes post-injection of 10 mCi of [18F]FDG. Scans were acquired in both 2D and 3D modes. For each acquisition the raw PET data was reconstructed using five different reconstruction parameters. Lesions were segmented on a default image using the threshold of 40% of maximum SUV. Fifty different texture features were calculated inside the tumors. The range of variations of the features were calculated with respect to the average value. Results Fifty textural features were classified based on the range of variation in three categories: small, intermediate and large variability. Features with small variability (range ≤ 5%) were entropy-first order, energy, maximal correlation coefficient (second order feature) and low-gray level run emphasis (high-order feature). The features with intermediate variability (10% ≤ range ≤ 25%) were entropy-GLCM, sum entropy, high gray level run emphsis, gray level non-uniformity, small number emphasis, and entropy-NGL. Forty remaining features presented large variations (range > 30%). Conclusion Textural features such as entropy-first order, energy, maximal correlation coefficient, and low-gray level run emphasis exhibited small variations due to different acquisition modes and reconstruction parameters. Features with low level of variations are better candidates for reproducible tumor segmentation. Even though features such as contrast-NGTD, coarseness, homogeneity, and busyness have been previously used, our data indicated that these features presented large variations, therefore they could not be considered as a good candidates for tumor segmentation. PMID:20831489

New Standard State Entropy for Sphene (Titanite)

NASA Astrophysics Data System (ADS)

Manon, M. R.; Dachs, E.; Essene, E. J.

2004-12-01

Several recent papers have questioned the accepted standard state (STP) entropy of sphene (CaTiSiO5), which had been considered to be in the range 129-132 J/mol.K (Berman, 1988: 129.3 Robie and Hemingway, 1995: 129.2 J/mol.K; Holland and Powell, 1995: 131.2 J/mol.K.). However, Xirouchakis and Lindsley (1998) recommended a much lower value of 106 J/mol.K for the STP entropy of sphene. Tangeman and Xirouchakis (2001) inferred a value less than 124 or 120 J/mol.K, based on based on enthalpy constraints combined with the tightly reversed reaction sphene+kyanite=rutile+anorthite by Bohlen and Manning (1991). Their recommendations are in conflict with the accepted values for STP entropy for sphene, including values calculated by direct measurement of Cp from 50 to 300 K by King (1954). In order to resolve this discrepancy, we have collected new data on the Cp of sphene between 5 and 300 K. Our measurements were made in the PPMS at Salzburg on a 21.4 g sample of sphene generously furnished by Tangeman and Xirouchakis (2001), the same sample as used in their experiments. The Cp data are slightly lower than those of King (1954) but merge smoothly with data of Tangeman and Xirouchakis (2001) from 330 to 483 K (or whatever) where a transition is recorded in the Cp data as a lambda anomaly. Tangeman and Xirouchakis also obtained data above the transition up to 950K. Integration of the new Cp data yields a STP entropy of 127.3 J/mol.K, lower than the generally accepted value by ca. 2 J/mol.K. A change in the STP entropy of sphene will have an effect on many Ti-bearing reactions which occur within the earth, although the magnitude of this change is not nearly as large as that suggested by Xirouchakis and Lindsley (1998). Above 700 K, the entropy calculated using the new STP entropy with the heat capacity equation of Tangeman and Xirouchakis (2001) is within 1 J/mol.K of the value tabulated in Robie and Hemingway (1995) and of that calculated from Berman (1988). The effect on most phase equilibrium calculations will not be large except for reactions with small Δ S. The use of 127.2 J/mol.K as the standard entropy of sphene is recommended especially in calculations of geobarometers involving that phase.

Preserved entropy and fragile magnetism

DOE PAGES

Canfield, Paul C.; Bud’ko, Sergey L.

2016-07-05

Here, a large swath of quantum critical and strongly correlated electron systems can be associated with the phenomena of preserved entropy and fragile magnetism. In this overview we present our thoughts and plans for the discovery and development of lanthanide and transition metal based, strongly correlated systems that are revealed by suppressed, fragile magnetism, quantum criticality, or grow out of preserved entropy. We will present and discuss current examples such as YbBiPt, YbAgGe, YbFe 2Zn 20, PrAg 2In, BaFe 2As 2, CaFe 2As 2, LaCrSb 3 and LaCrGe 3 as part of our motivation and to provide illustrative examples.

Entropy of spatial network ensembles

NASA Astrophysics Data System (ADS)

Coon, Justin P.; Dettmann, Carl P.; Georgiou, Orestis

2018-04-01

We analyze complexity in spatial network ensembles through the lens of graph entropy. Mathematically, we model a spatial network as a soft random geometric graph, i.e., a graph with two sources of randomness, namely nodes located randomly in space and links formed independently between pairs of nodes with probability given by a specified function (the "pair connection function") of their mutual distance. We consider the general case where randomness arises in node positions as well as pairwise connections (i.e., for a given pair distance, the corresponding edge state is a random variable). Classical random geometric graph and exponential graph models can be recovered in certain limits. We derive a simple bound for the entropy of a spatial network ensemble and calculate the conditional entropy of an ensemble given the node location distribution for hard and soft (probabilistic) pair connection functions. Under this formalism, we derive the connection function that yields maximum entropy under general constraints. Finally, we apply our analytical framework to study two practical examples: ad hoc wireless networks and the US flight network. Through the study of these examples, we illustrate that both exhibit properties that are indicative of nearly maximally entropic ensembles.

Stochastic thermodynamics and entropy production of chemical reaction systems

NASA Astrophysics Data System (ADS)

Tomé, Tânia; de Oliveira, Mário J.

2018-06-01

We investigate the nonequilibrium stationary states of systems consisting of chemical reactions among molecules of several chemical species. To this end, we introduce and develop a stochastic formulation of nonequilibrium thermodynamics of chemical reaction systems based on a master equation defined on the space of microscopic chemical states and on appropriate definitions of entropy and entropy production. The system is in contact with a heat reservoir and is placed out of equilibrium by the contact with particle reservoirs. In our approach, the fluxes of various types, such as the heat and particle fluxes, play a fundamental role in characterizing the nonequilibrium chemical state. We show that the rate of entropy production in the stationary nonequilibrium state is a bilinear form in the affinities and the fluxes of reaction, which are expressed in terms of rate constants and transition rates, respectively. We also show how the description in terms of microscopic states can be reduced to a description in terms of the numbers of particles of each species, from which follows the chemical master equation. As an example, we calculate the rate of entropy production of the first and second Schlögl reaction models.

Direct 4D reconstruction of parametric images incorporating anato-functional joint entropy.

PubMed

Tang, Jing; Kuwabara, Hiroto; Wong, Dean F; Rahmim, Arman

2010-08-07

We developed an anatomy-guided 4D closed-form algorithm to directly reconstruct parametric images from projection data for (nearly) irreversible tracers. Conventional methods consist of individually reconstructing 2D/3D PET data, followed by graphical analysis on the sequence of reconstructed image frames. The proposed direct reconstruction approach maintains the simplicity and accuracy of the expectation-maximization (EM) algorithm by extending the system matrix to include the relation between the parametric images and the measured data. A closed-form solution was achieved using a different hidden complete-data formulation within the EM framework. Furthermore, the proposed method was extended to maximum a posterior reconstruction via incorporation of MR image information, taking the joint entropy between MR and parametric PET features as the prior. Using realistic simulated noisy [(11)C]-naltrindole PET and MR brain images/data, the quantitative performance of the proposed methods was investigated. Significant improvements in terms of noise versus bias performance were demonstrated when performing direct parametric reconstruction, and additionally upon extending the algorithm to its Bayesian counterpart using the MR-PET joint entropy measure.

Real-time calculation of a limiting form of the Renyi entropy applied to detection of subtle changes in scattering architecture.

PubMed

Hughes, M S; McCarthy, J E; Wickerhauser, M V; Marsh, J N; Arbeit, J M; Fuhrhop, R W; Wallace, K D; Thomas, T; Smith, J; Agyem, K; Lanza, G M; Wickline, S A

2009-11-01

Previously a new method for ultrasound signal characterization using entropy H(f) was reported, and it was demonstrated that in certain settings, further improvements in signal characterization could be obtained by generalizing to Renyi entropy-based signal characterization I(f)(r) with values of r near 2 (specifically r=1.99) [M. S. Hughes et al., J. Acoust. Soc. Am. 125, 3141-3145 (2009)]. It was speculated that further improvements in sensitivity might be realized at the limit r-->2. At that time, such investigation was not feasible due to excessive computational time required to calculate I(f)(r) near this limit. In this paper, an asymptotic expression for the limiting behavior of I(f)(r) as r-->2 is derived and used to present results analogous to those obtained with I(f)(1.99). Moreover, the limiting form I(f,infinity) is computable directly from the experimentally measured waveform f(t) by an algorithm that is suitable for real-time calculation and implementation.

An investigation of the information propagation and entropy transport aspects of Stirling machine numerical simulation

NASA Technical Reports Server (NTRS)

Goldberg, Louis F.

1992-01-01

Aspects of the information propagation modeling behavior of integral machine computer simulation programs are investigated in terms of a transmission line. In particular, the effects of pressure-linking and temporal integration algorithms on the amplitude ratio and phase angle predictions are compared against experimental and closed-form analytic data. It is concluded that the discretized, first order conservation balances may not be adequate for modeling information propagation effects at characteristic numbers less than about 24. An entropy transport equation suitable for generalized use in Stirling machine simulation is developed. The equation is evaluated by including it in a simulation of an incompressible oscillating flow apparatus designed to demonstrate the effect of flow oscillations on the enhancement of thermal diffusion. Numerical false diffusion is found to be a major factor inhibiting validation of the simulation predictions with experimental and closed-form analytic data. A generalized false diffusion correction algorithm is developed which allows the numerical results to match their analytic counterparts. Under these conditions, the simulation yields entropy predictions which satisfy Clausius' inequality.

Estimating the Aqueous Solubility of Pharmaceutical Hydrates

PubMed Central

Franklin, Stephen J.; Younis, Usir S.; Myrdal, Paul B.

2016-01-01

Estimation of crystalline solute solubility is well documented throughout the literature. However, the anhydrous crystal form is typically considered with these models, which is not always the most stable crystal form in water. In this study an equation which predicts the aqueous solubility of a hydrate is presented. This research attempts to extend the utility of the ideal solubility equation by incorporating desolvation energetics of the hydrated crystal. Similar to the ideal solubility equation, which accounts for the energetics of melting, this model approximates the energy of dehydration to the entropy of vaporization for water. Aqueous solubilities, dehydration and melting temperatures, and log P values were collected experimentally and from the literature. The data set includes different hydrate types and a range of log P values. Three models are evaluated, the most accurate model approximates the entropy of dehydration (ΔSd) by the entropy of vaporization (ΔSvap) for water, and utilizes onset dehydration and melting temperatures in combination with log P. With this model, the average absolute error for the prediction of solubility of 14 compounds was 0.32 log units. PMID:27238488

Thermodynamics. [algebraic structure

NASA Technical Reports Server (NTRS)

Zeleznik, F. J.

1976-01-01

The fundamental structure of thermodynamics is purely algebraic, in the sense of atopological, and it is also independent of partitions, composite systems, the zeroth law, and entropy. The algebraic structure requires the notion of heat, but not the first law. It contains a precise definition of entropy and identifies it as a purely mathematical concept. It also permits the construction of an entropy function from heat measurements alone when appropriate conditions are satisfied. Topology is required only for a discussion of the continuity of thermodynamic properties, and then the weak topology is the relevant topology. The integrability of the differential form of the first law can be examined independently of Caratheodory's theorem and his inaccessibility axiom. Criteria are established by which one can determine when an integrating factor can be made intensive and the pseudopotential extensive and also an entropy. Finally, a realization of the first law is constructed which is suitable for all systems whether they are solids or fluids, whether they do or do not exhibit chemical reactions, and whether electromagnetic fields are or are not present.

Information and Entropy

NASA Astrophysics Data System (ADS)

Caticha, Ariel

2007-11-01

What is information? Is it physical? We argue that in a Bayesian theory the notion of information must be defined in terms of its effects on the beliefs of rational agents. Information is whatever constrains rational beliefs and therefore it is the force that induces us to change our minds. This problem of updating from a prior to a posterior probability distribution is tackled through an eliminative induction process that singles out the logarithmic relative entropy as the unique tool for inference. The resulting method of Maximum relative Entropy (ME), which is designed for updating from arbitrary priors given information in the form of arbitrary constraints, includes as special cases both MaxEnt (which allows arbitrary constraints) and Bayes' rule (which allows arbitrary priors). Thus, ME unifies the two themes of these workshops—the Maximum Entropy and the Bayesian methods—into a single general inference scheme that allows us to handle problems that lie beyond the reach of either of the two methods separately. I conclude with a couple of simple illustrative examples.

Entropy-conservative spatial discretization of the multidimensional quasi-gasdynamic system of equations

NASA Astrophysics Data System (ADS)

Zlotnik, A. A.

2017-04-01

The multidimensional quasi-gasdynamic system written in the form of mass, momentum, and total energy balance equations for a perfect polytropic gas with allowance for a body force and a heat source is considered. A new conservative symmetric spatial discretization of these equations on a nonuniform rectangular grid is constructed (with the basic unknown functions—density, velocity, and temperature—defined on a common grid and with fluxes and viscous stresses defined on staggered grids). Primary attention is given to the analysis of entropy behavior: the discretization is specially constructed so that the total entropy does not decrease. This is achieved via a substantial revision of the standard discretization and applying numerous original features. A simplification of the constructed discretization serves as a conservative discretization with nondecreasing total entropy for the simpler quasi-hydrodynamic system of equations. In the absence of regularizing terms, the results also hold for the Navier-Stokes equations of a viscous compressible heat-conducting gas.

Demonstration and resolution of the Gibbs paradox of the first kind

NASA Astrophysics Data System (ADS)

Peters, Hjalmar

2014-01-01

The Gibbs paradox of the first kind (GP1) refers to the false increase in entropy which, in statistical mechanics, is calculated from the process of combining two gas systems S1 and S2 consisting of distinguishable particles. Presented in a somewhat modified form, the GP1 manifests as a contradiction to the second law of thermodynamics. Contrary to popular belief, this contradiction affects not only classical but also quantum statistical mechanics. This paper resolves the GP1 by considering two effects. (i) The uncertainty about which particles are located in S1 and which in S2 contributes to the entropies of S1 and S2. (ii) S1 and S2 are correlated by the fact that if a certain particle is located in one system, it cannot be located in the other. As a consequence, the entropy of the total system consisting of S1 and S2 is not the sum of the entropies of S1 and S2.

Mathematical model for thermal and entropy analysis of thermal solar collectors by using Maxwell nanofluids with slip conditions, thermal radiation and variable thermal conductivity

NASA Astrophysics Data System (ADS)

Aziz, Asim; Jamshed, Wasim; Aziz, Taha

2018-04-01

In the present research a simplified mathematical model for the solar thermal collectors is considered in the form of non-uniform unsteady stretching surface. The non-Newtonian Maxwell nanofluid model is utilized for the working fluid along with slip and convective boundary conditions and comprehensive analysis of entropy generation in the system is also observed. The effect of thermal radiation and variable thermal conductivity are also included in the present model. The mathematical formulation is carried out through a boundary layer approach and the numerical computations are carried out for Cu-water and TiO2-water nanofluids. Results are presented for the velocity, temperature and entropy generation profiles, skin friction coefficient and Nusselt number. The discussion is concluded on the effect of various governing parameters on the motion, temperature variation, entropy generation, velocity gradient and the rate of heat transfer at the boundary.

Entropy in an expanding universe.

PubMed

Frautschi, S

1982-08-13

The question of how the observed evolution of organized structures from initial chaos in the expanding universe can be reconciled with the laws of statistical mechanics is studied, with emphasis on effects of the expansion and gravity. Some major sources of entropy increase are listed. An expanding "causal" region is defined in which the entropy, though increasing, tends to fall further and further behind its maximum possible value, thus allowing for the development of order. The related questions of whether entropy will continue increasing without limit in the future, and whether such increase in the form of Hawking radiation or radiation from positronium might enable life to maintain itself permanently, are considered. Attempts to find a scheme for preserving life based on solid structures fail because events such as quantum tunneling recurrently disorganize matter on a very long but fixed time scale, whereas all energy sources slow down progressively in an expanding universe. However, there remains hope that other modes of life capable of maintaining themselves permanently can be found.

Multiscale Shannon's Entropy Modeling of Orientation and Distance in Steel Fiber Micro-Tomography Data.

PubMed

Chiverton, John P; Ige, Olubisi; Barnett, Stephanie J; Parry, Tony

2017-11-01

This paper is concerned with the modeling and analysis of the orientation and distance between steel fibers in X-ray micro-tomography data. The advantage of combining both orientation and separation in a model is that it helps provide a detailed understanding of how the steel fibers are arranged, which is easy to compare. The developed models are designed to summarize the randomness of the orientation distribution of the steel fibers both locally and across an entire volume based on multiscale entropy. Theoretical modeling, simulation, and application to real imaging data are shown here. The theoretical modeling of multiscale entropy for orientation includes a proof showing the final form of the multiscale taken over a linear range of scales. A series of image processing operations are also included to overcome interslice connectivity issues to help derive the statistical descriptions of the orientation distributions of the steel fibers. The results demonstrate that multiscale entropy provides unique insights into both simulated and real imaging data of steel fiber reinforced concrete.

Entropy and chemical change. 1: Characterization of product (and reactant) energy distributions in reactive molecular collisions: Information and enthropy deficiency

NASA Technical Reports Server (NTRS)

Bernstein, R. B.; Levine, R. D.

1972-01-01

Optimal means of characterizing the distribution of product energy states resulting from reactive collisions of molecules with restricted distributions of initial states are considered, along with those for characterizing the particular reactant state distribution which yields a given set of product states at a specified total energy. It is suggested to represent the energy-dependence of global-type results in the form of square-faced bar plots, and of data for specific-type experiments as triangular-faced prismatic plots. The essential parameters defining the internal state distribution are isolated, and the information content of such a distribution is put on a quantitative basis. The relationship between the information content, the surprisal, and the entropy of the continuous distribution is established. The concept of an entropy deficiency, which characterizes the specificity of product state formation, is suggested as a useful measure of the deviance from statistical behavior. The degradation of information by experimental averaging is considered, leading to bounds on the entropy deficiency.

Relationships between self-diffusivity, packing fraction, and excess entropy in simple bulk and confined fluids.

PubMed

Mittal, Jeetain; Errington, Jeffrey R; Truskett, Thomas M

2007-08-30

Static measures such as density and entropy, which are intimately connected to structure, have featured prominently in modern thinking about the dynamics of the liquid state. Here, we explore the connections between self-diffusivity, density, and excess entropy for two of the most widely used model "simple" liquids, the equilibrium Lennard-Jones and square-well fluids, in both bulk and confined environments. We find that the self-diffusivity data of the Lennard-Jones fluid can be approximately collapsed onto a single curve (i) versus effective packing fraction and (ii) in appropriately reduced form versus excess entropy, as suggested by two well-known scaling laws. Similar data collapse does not occur for the square-well fluid, a fact that can be understood on the basis of the nontrivial effects that temperature has on its static structure. Nonetheless, we show that the implications of confinement for the self-diffusivity of both of these model fluids, over a broad range of equilibrium conditions, can be predicted on the basis of knowledge of the bulk fluid behavior and either the effective packing fraction or the excess entropy of the confined fluid. Excess entropy is perhaps the most preferable route due to its superior predictive ability and because it is a standard, unambiguous thermodynamic quantity that can be readily predicted via classical density functional theories of inhomogeneous fluids.

Dynamics of glass-forming liquids. XVIII. Does entropy control structural relaxation times?

NASA Astrophysics Data System (ADS)

Samanta, Subarna; Richert, Ranko

2015-01-01

We study the dielectric dynamics of viscous glycerol in the presence of a large bias field. Apart from dielectric saturation and polarization anisotropy, we observe that the steady state structural relaxation time is longer by 2.7% in the presence of a 225 kV/cm dc-field relative to the linear response counterpart, equivalent to a field induced glass transition (Tg) shift of +84 mK. This result compares favorably with the 3.0% time constant increase predicted on the basis of a recent report [G. P. Johari, J. Chem. Phys. 138, 154503 (2013)], where the field induced reduction of the configurational entropy translates into slower dynamics by virtue of the Adam-Gibbs relation. Other models of field dependent glass transition temperatures are also discussed. Similar to observations related to the electro-optical Kerr effect, the rise time of the field induced effect is much longer than its collapse when the field is removed again. The orientational relaxation time of the plastic crystal cyclo-octanol is more sensitive to a bias field, showing a 13.5% increase at a field of 150 kV/cm, equivalent to an increase of Tg by 0.58 K.

Expectation values of twist fields and universal entanglement saturation of the free massive boson

NASA Astrophysics Data System (ADS)

Blondeau-Fournier, Olivier; Doyon, Benjamin

2017-07-01

The evaluation of vacuum expectation values (VEVs) in massive integrable quantum field theory (QFT) is a nontrivial renormalization-group ‘connection problem’—relating large and short distance asymptotics—and is in general unsolved. This is particularly relevant in the context of entanglement entropy, where VEVs of branch-point twist fields give universal saturation predictions. We propose a new method to compute VEVs of twist fields associated to continuous symmetries in QFT. The method is based on a differential equation in the continuous symmetry parameter, and gives VEVs as infinite form-factor series which truncate at two-particle level in free QFT. We verify the method by studying U(1) twist fields in free models, which are simply related to the branch-point twist fields. We provide the first exact formulae for the VEVs of such fields in the massive uncompactified free boson model, checking against an independent calculation based on angular quantization. We show that logarithmic terms, overlooked in the original work of Callan and Wilczek (1994 Phys. Lett. B 333 55-61), appear both in the massless and in the massive situations. This implies that, in agreement with numerical form-factor observations by Bianchini and Castro-Alvaredo (2016 Nucl. Phys. B 913 879-911), the standard power-law short-distance behavior is corrected by a logarithmic factor. We discuss how this gives universal formulae for the saturation of entanglement entropy of a single interval in near-critical harmonic chains, including loglog corrections.

Study on corrosion resistance of high - entropy alloy in medium acid liquid and chemical properties

NASA Astrophysics Data System (ADS)

Florea, I.; Buluc, G.; Florea, R. M.; Soare, V.; Carcea, I.

2015-11-01

High-entropy alloy is a new alloy which is different from traditional alloys. The high entropy alloys were started in Tsing Hua University of Taiwan since 1995 by Yeh et al. Consisting of a variety of elements, each element occupying a similar compared with other alloy elements to form a high entropy. We could define high entropy alloys as having approximately equal concentrations, made up of a group of 5 to 11 major elements. In general, the content of each element is not more than 35% by weight of the alloy. During the investigation it turned out that this alloy has a high hardness and is also corrosion proof and also strength and good thermal stability. In the experimental area, scientists used different tools, including traditional casting, mechanical alloying, sputtering, splat-quenching to obtain the high entropy alloys with different alloying elements and then to investigate the corresponding microstructures and mechanical, chemical, thermal, and electronic performances. The present study is aimed to investigate the corrosion resistance in a different medium acid and try to put in evidence the mechanical properties. Forasmuch of the wide composition range and the enormous number of alloy systems in high entropy alloys, the mechanical properties of high entropy alloys can vary significantly. In terms of hardness, the most critical factors are: hardness/strength of each composing phase in the alloy, distribution of the composing phases. The corrosion resistance of an high entropy alloy was made in acid liquid such as 10%HNO3-3%HF, 10%H2SO4, 5%HCl and then was investigated, respectively with weight loss experiment. Weight loss test was carried out by put the samples into the acid solution for corrosion. The solution was maintained at a constant room temperature. The liquid formulations used for tests were 3% hydrofluoric acid with 10% nitric acid, 10% sulphuric acid, 5% hydrochloric acid. Weight loss of the samples was measured by electronic scale.

Von Neumann entropy in a Rashba-Dresselhaus nanodot; dynamical electronic spin-orbit entanglement

NASA Astrophysics Data System (ADS)

Safaiee, Rosa; Golshan, Mohammad Mehdi

2017-06-01

The main purpose of the present article is to report the characteristics of von Neumann entropy, thereby, the electronic hybrid entanglement, in the heterojunction of two semiconductors, with due attention to the Rashba and Dresselhaus spin-orbit interactions. To this end, we cast the von Neumann entropy in terms of spin polarization and compute its time evolution; with a vast span of applications. It is assumed that gate potentials are applied to the heterojunction, providing a two dimensional parabolic confining potential (forming an isotropic nanodot at the junction), as well as means of controlling the spin-orbit couplings. The spin degeneracy is also removed, even at electronic zero momentum, by the presence of an external magnetic field which, in turn, leads to the appearance of Landau states. We then proceed by computing the time evolution of the corresponding von Neumann entropy from a separable (spin-polarized) initial state. The von Neumann entropy, as we show, indicates that electronic hybrid entanglement does occur between spin and two-dimensional Landau levels. Our results also show that von Neumann entropy, as well as the degree of spin-orbit entanglement, periodically collapses and revives. The characteristics of such behavior; period, amplitude, etc., are shown to be determined from the controllable external agents. Moreover, it is demonstrated that the phenomenon of collapse-revivals' in the behavior of von Neumann entropy, equivalently, electronic hybrid entanglement, is accompanied by plateaus (of great importance in quantum computation schemes) whose durations are, again, controlled by the external elements. Along these lines, we also make a comparison between effects of the two spin-orbit couplings on the entanglement (von Neumann entropy) characteristics. The finer details of the electronic hybrid entanglement, which may be easily verified through spin polarization measurements, are also accreted and discussed. The novel results of the present article, with potent applications in the field of quantum information processing, provide a deeper understanding of the electronic von Neumann entropy and hybrid entanglement that occurs in two-dimensional nanodots.

Generalization of Entropy Based Divergence Measures for Symbolic Sequence Analysis

PubMed Central

Ré, Miguel A.; Azad, Rajeev K.

2014-01-01

Entropy based measures have been frequently used in symbolic sequence analysis. A symmetrized and smoothed form of Kullback-Leibler divergence or relative entropy, the Jensen-Shannon divergence (JSD), is of particular interest because of its sharing properties with families of other divergence measures and its interpretability in different domains including statistical physics, information theory and mathematical statistics. The uniqueness and versatility of this measure arise because of a number of attributes including generalization to any number of probability distributions and association of weights to the distributions. Furthermore, its entropic formulation allows its generalization in different statistical frameworks, such as, non-extensive Tsallis statistics and higher order Markovian statistics. We revisit these generalizations and propose a new generalization of JSD in the integrated Tsallis and Markovian statistical framework. We show that this generalization can be interpreted in terms of mutual information. We also investigate the performance of different JSD generalizations in deconstructing chimeric DNA sequences assembled from bacterial genomes including that of E. coli, S. enterica typhi, Y. pestis and H. influenzae. Our results show that the JSD generalizations bring in more pronounced improvements when the sequences being compared are from phylogenetically proximal organisms, which are often difficult to distinguish because of their compositional similarity. While small but noticeable improvements were observed with the Tsallis statistical JSD generalization, relatively large improvements were observed with the Markovian generalization. In contrast, the proposed Tsallis-Markovian generalization yielded more pronounced improvements relative to the Tsallis and Markovian generalizations, specifically when the sequences being compared arose from phylogenetically proximal organisms. PMID:24728338

Bayesian Regression of Thermodynamic Models of Redox Active Materials

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

Johnston, Katherine

Finding a suitable functional redox material is a critical challenge to achieving scalable, economically viable technologies for storing concentrated solar energy in the form of a defected oxide. Demonstrating e ectiveness for thermal storage or solar fuel is largely accomplished by using a thermodynamic model derived from experimental data. The purpose of this project is to test the accuracy of our regression model on representative data sets. Determining the accuracy of the model includes parameter tting the model to the data, comparing the model using di erent numbers of param- eters, and analyzing the entropy and enthalpy calculated from themore » model. Three data sets were considered in this project: two demonstrating materials for solar fuels by wa- ter splitting and the other of a material for thermal storage. Using Bayesian Inference and Markov Chain Monte Carlo (MCMC), parameter estimation was preformed on the three data sets. Good results were achieved, except some there was some deviations on the edges of the data input ranges. The evidence values were then calculated in a variety of ways and used to compare models with di erent number of parameters. It was believed that at least one of the parameters was unnecessary and comparing evidence values demonstrated that the parameter was need on one data set and not signi cantly helpful on another. The entropy was calculated by taking the derivative in one variable and integrating over another. and its uncertainty was also calculated by evaluating the entropy over multiple MCMC samples. Afterwards, all the parts were written up as a tutorial for the Uncertainty Quanti cation Toolkit (UQTk).« less

Some practical universal noiseless coding techniques, part 3, module PSl14,K+

NASA Technical Reports Server (NTRS)

Rice, Robert F.

1991-01-01

The algorithmic definitions, performance characterizations, and application notes for a high-performance adaptive noiseless coding module are provided. Subsets of these algorithms are currently under development in custom very large scale integration (VLSI) at three NASA centers. The generality of coding algorithms recently reported is extended. The module incorporates a powerful adaptive noiseless coder for Standard Data Sources (i.e., sources whose symbols can be represented by uncorrelated non-negative integers, where smaller integers are more likely than the larger ones). Coders can be specified to provide performance close to the data entropy over any desired dynamic range (of entropy) above 0.75 bit/sample. This is accomplished by adaptively choosing the best of many efficient variable-length coding options to use on each short block of data (e.g., 16 samples) All code options used for entropies above 1.5 bits/sample are 'Huffman Equivalent', but they require no table lookups to implement. The coding can be performed directly on data that have been preprocessed to exhibit the characteristics of a standard source. Alternatively, a built-in predictive preprocessor can be used where applicable. This built-in preprocessor includes the familiar 1-D predictor followed by a function that maps the prediction error sequences into the desired standard form. Additionally, an external prediction can be substituted if desired. A broad range of issues dealing with the interface between the coding module and the data systems it might serve are further addressed. These issues include: multidimensional prediction, archival access, sensor noise, rate control, code rate improvements outside the module, and the optimality of certain internal code options.

Generalization of entropy based divergence measures for symbolic sequence analysis.

PubMed

Ré, Miguel A; Azad, Rajeev K

2014-01-01

Entropy based measures have been frequently used in symbolic sequence analysis. A symmetrized and smoothed form of Kullback-Leibler divergence or relative entropy, the Jensen-Shannon divergence (JSD), is of particular interest because of its sharing properties with families of other divergence measures and its interpretability in different domains including statistical physics, information theory and mathematical statistics. The uniqueness and versatility of this measure arise because of a number of attributes including generalization to any number of probability distributions and association of weights to the distributions. Furthermore, its entropic formulation allows its generalization in different statistical frameworks, such as, non-extensive Tsallis statistics and higher order Markovian statistics. We revisit these generalizations and propose a new generalization of JSD in the integrated Tsallis and Markovian statistical framework. We show that this generalization can be interpreted in terms of mutual information. We also investigate the performance of different JSD generalizations in deconstructing chimeric DNA sequences assembled from bacterial genomes including that of E. coli, S. enterica typhi, Y. pestis and H. influenzae. Our results show that the JSD generalizations bring in more pronounced improvements when the sequences being compared are from phylogenetically proximal organisms, which are often difficult to distinguish because of their compositional similarity. While small but noticeable improvements were observed with the Tsallis statistical JSD generalization, relatively large improvements were observed with the Markovian generalization. In contrast, the proposed Tsallis-Markovian generalization yielded more pronounced improvements relative to the Tsallis and Markovian generalizations, specifically when the sequences being compared arose from phylogenetically proximal organisms.

Local curvature entropy-based 3D terrain representation using a comprehensive Quadtree

NASA Astrophysics Data System (ADS)

Chen, Qiyu; Liu, Gang; Ma, Xiaogang; Mariethoz, Gregoire; He, Zhenwen; Tian, Yiping; Weng, Zhengping

2018-05-01

Large scale 3D digital terrain modeling is a crucial part of many real-time applications in geoinformatics. In recent years, the improved speed and precision in spatial data collection make the original terrain data more complex and bigger, which poses challenges for data management, visualization and analysis. In this work, we presented an effective and comprehensive 3D terrain representation based on local curvature entropy and a dynamic Quadtree. The Level-of-detail (LOD) models of significant terrain features were employed to generate hierarchical terrain surfaces. In order to reduce the radical changes of grid density between adjacent LODs, local entropy of terrain curvature was regarded as a measure of subdividing terrain grid cells. Then, an efficient approach was presented to eliminate the cracks among the different LODs by directly updating the Quadtree due to an edge-based structure proposed in this work. Furthermore, we utilized a threshold of local entropy stored in each parent node of this Quadtree to flexibly control the depth of the Quadtree and dynamically schedule large-scale LOD terrain. Several experiments were implemented to test the performance of the proposed method. The results demonstrate that our method can be applied to construct LOD 3D terrain models with good performance in terms of computational cost and the maintenance of terrain features. Our method has already been deployed in a geographic information system (GIS) for practical uses, and it is able to support the real-time dynamic scheduling of large scale terrain models more easily and efficiently.

On exponentially suppressed corrections to BMPV black hole entropy

NASA Astrophysics Data System (ADS)

Lal, Shailesh; Narayan, Prithvi

2018-05-01

The microscopic formula for the degeneracy of BMPV black hole microstates contains a series of exponentially suppressed corrections to the leading Bekenstein Hawking expression. We identify saddle points of the quantum entropy function for the BMPV black hole which are natural counterparts to these corrections and discuss the matching of leading and next-to-leading terms from the microscopic and macroscopic sides in a limit where the black hole charges are large.

Entropy in Spacetime and Topological Hair

NASA Astrophysics Data System (ADS)

Hyun, Young-Hwan; Kim, Yoonbai

2018-01-01

Global topological soliton of the hedgehog ansatz is added to de Sitter spacetime in arbitrary dimensions larger than three, and then thermodynamic law is checked at the cosmological horizon. All geometric and thermodynamic quantities are varied in the presence of a long-range interacting matter distribution with negative pressure, however the entropy-area relation is satisfied in the exact form. Its geometry involves deficit solid angle but maintains a single horizon which allows unique temperature normalization, different from the case of Schwarzschild-de Sitter spacetime.

Entropy-driven homochiral self-sorting of a dynamic library.

PubMed

Atcher, Joan; Bujons, Jordi; Alfonso, Ignacio

2017-04-11

A dynamic mixture of stereoisomeric macrocycles derived from glutamic acid displayed a homochiral self-selection when increasing the acetonitrile content of the aqueous mixed medium. The homochiral self-sorting required the anionic form of the side chains and increased at higher temperature, implying an entropic origin. Conformational analysis (NMR and MD simulations) allowed us to explain the observed behaviour. The results show that entropy can play a role in the homochiral self-sorting in adaptive bio-inspired chemical systems.

H theorem for generalized entropic forms within a master-equation framework

NASA Astrophysics Data System (ADS)

Casas, Gabriela A.; Nobre, Fernando D.; Curado, Evaldo M. F.

2016-03-01

The H theorem is proven for generalized entropic forms, in the case of a discrete set of states. The associated probability distributions evolve in time according to a master equation, for which the corresponding transition rates depend on these entropic forms. An important equation describing the time evolution of the transition rates and probabilities in such a way as to drive the system towards an equilibrium state is found. In the particular case of Boltzmann-Gibbs entropy, it is shown that this equation is satisfied in the microcanonical ensemble only for symmetric probability transition rates, characterizing a single path to the equilibrium state. This equation fulfils the proof of the H theorem for generalized entropic forms, associated with systems characterized by complex dynamics, e.g., presenting nonsymmetric probability transition rates and more than one path towards the same equilibrium state. Some examples considering generalized entropies of the literature are discussed, showing that they should be applicable to a wide range of natural phenomena, mainly those within the realm of complex systems.

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

Liu, Maoyuan; Besford, Quinn Alexander; Mulvaney, Thomas

The entropy of hydrophobic solvation has been explained as the result of ordered solvation structures, of hydrogen bonds, of the small size of the water molecule, of dispersion forces, and of solvent density fluctuations. We report a new approach to the calculation of the entropy of hydrophobic solvation, along with tests of and comparisons to several other methods. The methods are assessed in the light of the available thermodynamic and spectroscopic information on the effects of temperature on hydrophobic solvation. Five model hydrophobes in SPC/E water give benchmark solvation entropies via Widom’s test-particle insertion method, and other methods and modelsmore » are tested against these particle-insertion results. Entropies associated with distributions of tetrahedral order, of electric field, and of solvent dipole orientations are examined. We find these contributions are small compared to the benchmark particle-insertion entropy. Competitive with or better than other theories in accuracy, but with no free parameters, is the new estimate of the entropy contributed by correlations between dipole moments. Dipole correlations account for most of the hydrophobic solvation entropy for all models studied and capture the distinctive temperature dependence seen in thermodynamic and spectroscopic experiments. Entropies based on pair and many-body correlations in number density approach the correct magnitudes but fail to describe temperature and size dependences, respectively. Hydrogen-bond definitions and free energies that best reproduce entropies from simulations are reported, but it is difficult to choose one hydrogen bond model that fits a variety of experiments. The use of information theory, scaled-particle theory, and related methods is discussed briefly. Our results provide a test of the Frank-Evans hypothesis that the negative solvation entropy is due to structured water near the solute, complement the spectroscopic detection of that solvation structure by identifying the structural feature responsible for the entropy change, and point to a possible explanation for the observed dependence on length scale. Our key results are that the hydrophobic effect, i.e. the signature, temperature-dependent, solvation entropy of nonpolar molecules in water, is largely due to a dispersion force arising from correlations between rotating permanent dipole moments, that the strength of this force depends on the Kirkwood g-factor, and that the strength of this force may be obtained exactly without simulation.« less

Using the principle of entropy maximization to infer genetic interaction networks from gene expression patterns.

PubMed

Lezon, Timothy R; Banavar, Jayanth R; Cieplak, Marek; Maritan, Amos; Fedoroff, Nina V

2006-12-12

We describe a method based on the principle of entropy maximization to identify the gene interaction network with the highest probability of giving rise to experimentally observed transcript profiles. In its simplest form, the method yields the pairwise gene interaction network, but it can also be extended to deduce higher-order interactions. Analysis of microarray data from genes in Saccharomyces cerevisiae chemostat cultures exhibiting energy metabolic oscillations identifies a gene interaction network that reflects the intracellular communication pathways that adjust cellular metabolic activity and cell division to the limiting nutrient conditions that trigger metabolic oscillations. The success of the present approach in extracting meaningful genetic connections suggests that the maximum entropy principle is a useful concept for understanding living systems, as it is for other complex, nonequilibrium systems.

Maximum entropy and equations of state for random cellular structures

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

Rivier, N.

Random, space-filling cellular structures (biological tissues, metallurgical grain aggregates, foams, etc.) are investigated. Maximum entropy inference under a few constraints yields structural equations of state, relating the size of cells to their topological shape. These relations are known empirically as Lewis's law in Botany, or Desch's relation in Metallurgy. Here, the functional form of the constraints is now known as a priori, and one takes advantage of this arbitrariness to increase the entropy further. The resulting structural equations of state are independent of priors, they are measurable experimentally and constitute therefore a direct test for the applicability of MaxEnt inferencemore » (given that the structure is in statistical equilibrium, a fact which can be tested by another simple relation (Aboav's law)). 23 refs., 2 figs., 1 tab.« less

Entanglement entropy and the Fermi surface.

PubMed

Swingle, Brian

2010-07-30

Free fermions with a finite Fermi surface are known to exhibit an anomalously large entanglement entropy. The leading contribution to the entanglement entropy of a region of linear size L in d spatial dimensions is S∼L(d-1)logL, a result that should be contrasted with the usual boundary law S∼L(d-1). This term depends only on the geometry of the Fermi surface and on the boundary of the region in question. I give an intuitive account of this anomalous scaling based on a low energy description of the Fermi surface as a collection of one-dimensional gapless modes. Using this picture, I predict a violation of the boundary law in a number of other strongly correlated systems.

Measuring the potential utility of seasonal climate predictions

NASA Astrophysics Data System (ADS)

Tippett, Michael K.; Kleeman, Richard; Tang, Youmin

2004-11-01

Variation of sea surface temperature (SST) on seasonal-to-interannual time-scales leads to changes in seasonal weather statistics and seasonal climate anomalies. Relative entropy, an information theory measure of utility, is used to quantify the impact of SST variations on seasonal precipitation compared to natural variability. An ensemble of general circulation model (GCM) simulations is used to estimate this quantity in three regions where tropical SST has a large impact on precipitation: South Florida, the Nordeste of Brazil and Kenya. We find the yearly variation of relative entropy is strongly correlated with shifts in ensemble mean precipitation and weakly correlated with ensemble variance. Relative entropy is also found to be related to measures of the ability of the GCM to reproduce observations.

Image coding using entropy-constrained residual vector quantization

NASA Technical Reports Server (NTRS)

Kossentini, Faouzi; Smith, Mark J. T.; Barnes, Christopher F.

1993-01-01

The residual vector quantization (RVQ) structure is exploited to produce a variable length codeword RVQ. Necessary conditions for the optimality of this RVQ are presented, and a new entropy-constrained RVQ (ECRVQ) design algorithm is shown to be very effective in designing RVQ codebooks over a wide range of bit rates and vector sizes. The new EC-RVQ has several important advantages. It can outperform entropy-constrained VQ (ECVQ) in terms of peak signal-to-noise ratio (PSNR), memory, and computation requirements. It can also be used to design high rate codebooks and codebooks with relatively large vector sizes. Experimental results indicate that when the new EC-RVQ is applied to image coding, very high quality is achieved at relatively low bit rates.

Large rotating field entropy change in ErFeO3 single crystal with angular distribution contribution

NASA Astrophysics Data System (ADS)

Huang, Ruoxiang; Cao, Shixun; Ren, Wei; Zhan, Sheng; Kang, Baojuan; Zhang, Jincang

2013-10-01

We report the rotating field entropy of ErFeO3 single-crystal in a temperature range of 3-40 K. The giant magnetic entropy change, ΔSM = -20.7 J/(kg K), and the refrigerant capacity, RC = 273.5 J/kg, are observed near T =6 K. The anisotropic constants at 6 K, K1 = 1.24× 103 J/kg, K2 = 0.74 × 103 J/kg, in the bc plane are obtained. By considering the magnetocrystalline anisotropy and Fermi-Dirac angular distribution along the orientation of spontaneous magnetization, the experimental results can be well simulated. Our present work demonstrates that ErFeO3 crystal may find practical use for low temperature anisotropic magnetic refrigeration.

Entropy as a Gene-Like Performance Indicator Promoting Thermoelectric Materials.

PubMed

Liu, Ruiheng; Chen, Hongyi; Zhao, Kunpeng; Qin, Yuting; Jiang, Binbin; Zhang, Tiansong; Sha, Gang; Shi, Xun; Uher, Ctirad; Zhang, Wenqing; Chen, Lidong

2017-10-01

High-throughput explorations of novel thermoelectric materials based on the Materials Genome Initiative paradigm only focus on digging into the structure-property space using nonglobal indicators to design materials with tunable electrical and thermal transport properties. As the genomic units, following the biogene tradition, such indicators include localized crystal structural blocks in real space or band degeneracy at certain points in reciprocal space. However, this nonglobal approach does not consider how real materials differentiate from others. Here, this study successfully develops a strategy of using entropy as the global gene-like performance indicator that shows how multicomponent thermoelectric materials with high entropy can be designed via a high-throughput screening method. Optimizing entropy works as an effective guide to greatly improve the thermoelectric performance through either a significantly depressed lattice thermal conductivity down to its theoretical minimum value and/or via enhancing the crystal structure symmetry to yield large Seebeck coefficients. The entropy engineering using multicomponent crystal structures or other possible techniques provides a new avenue for an improvement of the thermoelectric performance beyond the current methods and approaches. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Quantum Darwinism for mixed-state environment

NASA Astrophysics Data System (ADS)

Quan, Haitao; Zwolak, Michael; Zurek, Wojciech

2009-03-01

We exam quantum darwinism when a system is in the presence of a mixed environment, and we find a general relation between the mutual information for the mixed-state environment and the change of the entropy of the fraction of the environment. We then look at a particular solvable model, and we numerically exam the time evolution of the ``mutual information" for large environment. Finally we discuss about the exact expressions for all entropies and the mutual information at special time.

Bivariate Rainfall and Runoff Analysis Using Shannon Entropy Theory

NASA Astrophysics Data System (ADS)

Rahimi, A.; Zhang, L.

2012-12-01

Rainfall-Runoff analysis is the key component for many hydrological and hydraulic designs in which the dependence of rainfall and runoff needs to be studied. It is known that the convenient bivariate distribution are often unable to model the rainfall-runoff variables due to that they either have constraints on the range of the dependence or fixed form for the marginal distributions. Thus, this paper presents an approach to derive the entropy-based joint rainfall-runoff distribution using Shannon entropy theory. The distribution derived can model the full range of dependence and allow different specified marginals. The modeling and estimation can be proceeded as: (i) univariate analysis of marginal distributions which includes two steps, (a) using the nonparametric statistics approach to detect modes and underlying probability density, and (b) fitting the appropriate parametric probability density functions; (ii) define the constraints based on the univariate analysis and the dependence structure; (iii) derive and validate the entropy-based joint distribution. As to validate the method, the rainfall-runoff data are collected from the small agricultural experimental watersheds located in semi-arid region near Riesel (Waco), Texas, maintained by the USDA. The results of unviariate analysis show that the rainfall variables follow the gamma distribution, whereas the runoff variables have mixed structure and follow the mixed-gamma distribution. With this information, the entropy-based joint distribution is derived using the first moments, the first moments of logarithm transformed rainfall and runoff, and the covariance between rainfall and runoff. The results of entropy-based joint distribution indicate: (1) the joint distribution derived successfully preserves the dependence between rainfall and runoff, and (2) the K-S goodness of fit statistical tests confirm the marginal distributions re-derived reveal the underlying univariate probability densities which further assure that the entropy-based joint rainfall-runoff distribution are satisfactorily derived. Overall, the study shows the Shannon entropy theory can be satisfactorily applied to model the dependence between rainfall and runoff. The study also shows that the entropy-based joint distribution is an appropriate approach to capture the dependence structure that cannot be captured by the convenient bivariate joint distributions. Joint Rainfall-Runoff Entropy Based PDF, and Corresponding Marginal PDF and Histogram for W12 Watershed The K-S Test Result and RMSE on Univariate Distributions Derived from the Maximum Entropy Based Joint Probability Distribution;

The effects of magnetic fields on the growth of thermal instabilities in cooling flows

NASA Technical Reports Server (NTRS)

David, Laurence P.; Bregman, Joel N.

1989-01-01

The effects of heat conduction and magnetic fields on the growth of thermal instabilities in cooling flows are examined using a time-dependent hydrodynamics code. It is found that, for magnetic field strengths of roughly 1 micro-Gauss, magnetic pressure forces can completely suppress shocks from forming in thermally unstable entropy perturbations with initial length scales as large as 20 kpc, even for initial amplitudes as great as 60 percent. Perturbations with initial amplitudes of 50 percent and initial magnetic field strengths of 1 micro-Gauss cool to 10,000 K on a time scale which is only 22 percent of the initial instantaneous cooling time. Nonlinear perturbations can thus condense out of cooling flows on a time scale substantially less than the time required for linear perturbations and produce significant mass deposition of cold gas while the accreting intracluster gas is still at large radii.

Theoretical Considerations of the Prigogine-Defay Ration with Regard to the Glass-Forming Ability of Drugs from Undercooled Melts

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

Wyttenbach, Nicole; Kirchmeyer, Wiebke; Alsenz, Jochem

Drug behavior in undercooled melts is highly important for pharmaceutics with regard to amorphous solid dispersions, and therefore, categories were recently introduced that differentiate glass formers (GFs) from other drugs that are nonglass formers (nGFs). The present study is based on the assumption that molecular properties relevant for the so-called Prigogine–Defay (PD) ratio would be indicative of a drug’s glass-forming ability. The PD ratio depends in theory on the entropy of fusion and molar volume. Experimental data were gathered from a broad set of pharmaceutical compounds (n = 54) using differential scanning calorimetry. The obtained entropy of fusion and molarmore » volume were indeed found to significantly discriminate GFs from nGFs. In a next step, the entropy of fusion was predicted by different in silico methods. A first group contribution method provided rather unreliable estimates for the entropy of fusion, while an alternative in silico approach seemed more promising for drug categorization. Thus, a significant discrimination model employed molar volume, a so-called effective hydrogen bond number, and effective number of torsional bonds (or torsional units) to categorize GFs and nGFs (p ≤ 0.0000). The results led to new insights into drug vitrification and to practical rules of thumb. The latter may serve as guidance in pharmaceutical profiling and early formulation development with respect to amorphous drug formulations.« less

1/ f noise from the laws of thermodynamics for finite-size fluctuations.

PubMed

Chamberlin, Ralph V; Nasir, Derek M

2014-07-01

Computer simulations of the Ising model exhibit white noise if thermal fluctuations are governed by Boltzmann's factor alone; whereas we find that the same model exhibits 1/f noise if Boltzmann's factor is extended to include local alignment entropy to all orders. We show that this nonlinear correction maintains maximum entropy during equilibrium fluctuations. Indeed, as with the usual way to resolve Gibbs' paradox that avoids entropy reduction during reversible processes, the correction yields the statistics of indistinguishable particles. The correction also ensures conservation of energy if an instantaneous contribution from local entropy is included. Thus, a common mechanism for 1/f noise comes from assuming that finite-size fluctuations strictly obey the laws of thermodynamics, even in small parts of a large system. Empirical evidence for the model comes from its ability to match the measured temperature dependence of the spectral-density exponents in several metals and to show non-Gaussian fluctuations characteristic of nanoscale systems.

Formation of soft magnetic high entropy amorphous alloys composites containing in situ solid solution phase

NASA Astrophysics Data System (ADS)

Wei, Ran; Sun, Huan; Chen, Chen; Tao, Juan; Li, Fushan

2018-03-01

Fe-Co-Ni-Si-B high entropy amorphous alloys composites (HEAACs), which containing high entropy solid solution phase in amorphous matrix, show good soft magnetic properties and bending ductility even in optimal annealed state, were successfully developed by melt spinning method. The crystallization phase of the HEAACs is solid solution phase with body centered cubic (BCC) structure instead of brittle intermetallic phase. In addition, the BCC phase can transformed into face centered cubic (FCC) phase with temperature rise. Accordingly, Fe-Co-Ni-Si-B high entropy alloys (HEAs) with FCC structure and a small amount of BCC phase was prepared by copper mold casting method. The HEAs exhibit high yield strength (about 1200 MPa) and good plastic strain (about 18%). Meanwhile, soft magnetic characteristics of the HEAs are largely reserved from HEAACs. This work provides a new strategy to overcome the annealing induced brittleness of amorphous alloys and design new advanced materials with excellent comprehensive properties.

Information Flows? A Critique of Transfer Entropies

NASA Astrophysics Data System (ADS)

James, Ryan G.; Barnett, Nix; Crutchfield, James P.

2016-06-01

A central task in analyzing complex dynamics is to determine the loci of information storage and the communication topology of information flows within a system. Over the last decade and a half, diagnostics for the latter have come to be dominated by the transfer entropy. Via straightforward examples, we show that it and a derivative quantity, the causation entropy, do not, in fact, quantify the flow of information. At one and the same time they can overestimate flow or underestimate influence. We isolate why this is the case and propose several avenues to alternate measures for information flow. We also address an auxiliary consequence: The proliferation of networks as a now-common theoretical model for large-scale systems, in concert with the use of transferlike entropies, has shoehorned dyadic relationships into our structural interpretation of the organization and behavior of complex systems. This interpretation thus fails to include the effects of polyadic dependencies. The net result is that much of the sophisticated organization of complex systems may go undetected.

A pairwise maximum entropy model accurately describes resting-state human brain networks

PubMed Central

Watanabe, Takamitsu; Hirose, Satoshi; Wada, Hiroyuki; Imai, Yoshio; Machida, Toru; Shirouzu, Ichiro; Konishi, Seiki; Miyashita, Yasushi; Masuda, Naoki

2013-01-01

The resting-state human brain networks underlie fundamental cognitive functions and consist of complex interactions among brain regions. However, the level of complexity of the resting-state networks has not been quantified, which has prevented comprehensive descriptions of the brain activity as an integrative system. Here, we address this issue by demonstrating that a pairwise maximum entropy model, which takes into account region-specific activity rates and pairwise interactions, can be robustly and accurately fitted to resting-state human brain activities obtained by functional magnetic resonance imaging. Furthermore, to validate the approximation of the resting-state networks by the pairwise maximum entropy model, we show that the functional interactions estimated by the pairwise maximum entropy model reflect anatomical connexions more accurately than the conventional functional connectivity method. These findings indicate that a relatively simple statistical model not only captures the structure of the resting-state networks but also provides a possible method to derive physiological information about various large-scale brain networks. PMID:23340410

Novel sonar signal processing tool using Shannon entropy

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

Quazi, A.H.

1996-06-01

Traditionally, conventional signal processing extracts information from sonar signals using amplitude, signal energy or frequency domain quantities obtained using spectral analysis techniques. The object is to investigate an alternate approach which is entirely different than that of traditional signal processing. This alternate approach is to utilize the Shannon entropy as a tool for the processing of sonar signals with emphasis on detection, classification, and localization leading to superior sonar system performance. Traditionally, sonar signals are processed coherently, semi-coherently, and incoherently, depending upon the a priori knowledge of the signals and noise. Here, the detection, classification, and localization technique will bemore » based on the concept of the entropy of the random process. Under a constant energy constraint, the entropy of a received process bearing finite number of sample points is maximum when hypothesis H{sub 0} (that the received process consists of noise alone) is true and decreases when correlated signal is present (H{sub 1}). Therefore, the strategy used for detection is: (I) Calculate the entropy of the received data; then, (II) compare the entropy with the maximum value; and, finally, (III) make decision: H{sub 1} is assumed if the difference is large compared to pre-assigned threshold and H{sub 0} is otherwise assumed. The test statistics will be different between entropies under H{sub 0} and H{sub 1}. Here, we shall show the simulated results for detecting stationary and non-stationary signals in noise, and results on detection of defects in a Plexiglas bar using an ultrasonic experiment conducted by Hughes. {copyright} {ital 1996 American Institute of Physics.}« less

Conditional Entropy and Location Error in Indoor Localization Using Probabilistic Wi-Fi Fingerprinting.

PubMed

Berkvens, Rafael; Peremans, Herbert; Weyn, Maarten

2016-10-02

Localization systems are increasingly valuable, but their location estimates are only useful when the uncertainty of the estimate is known. This uncertainty is currently calculated as the location error given a ground truth, which is then used as a static measure in sometimes very different environments. In contrast, we propose the use of the conditional entropy of a posterior probability distribution as a complementary measure of uncertainty. This measure has the advantage of being dynamic, i.e., it can be calculated during localization based on individual sensor measurements, does not require a ground truth, and can be applied to discrete localization algorithms. Furthermore, for every consistent location estimation algorithm, both the location error and the conditional entropy measures must be related, i.e., a low entropy should always correspond with a small location error, while a high entropy can correspond with either a small or large location error. We validate this relationship experimentally by calculating both measures of uncertainty in three publicly available datasets using probabilistic Wi-Fi fingerprinting with eight different implementations of the sensor model. We show that the discrepancy between these measures, i.e., many location estimates having a high location error while simultaneously having a low conditional entropy, is largest for the least realistic implementations of the probabilistic sensor model. Based on the results presented in this paper, we conclude that conditional entropy, being dynamic, complementary to location error, and applicable to both continuous and discrete localization, provides an important extra means of characterizing a localization method.

Conditional Entropy and Location Error in Indoor Localization Using Probabilistic Wi-Fi Fingerprinting

PubMed Central

Berkvens, Rafael; Peremans, Herbert; Weyn, Maarten

2016-01-01

Localization systems are increasingly valuable, but their location estimates are only useful when the uncertainty of the estimate is known. This uncertainty is currently calculated as the location error given a ground truth, which is then used as a static measure in sometimes very different environments. In contrast, we propose the use of the conditional entropy of a posterior probability distribution as a complementary measure of uncertainty. This measure has the advantage of being dynamic, i.e., it can be calculated during localization based on individual sensor measurements, does not require a ground truth, and can be applied to discrete localization algorithms. Furthermore, for every consistent location estimation algorithm, both the location error and the conditional entropy measures must be related, i.e., a low entropy should always correspond with a small location error, while a high entropy can correspond with either a small or large location error. We validate this relationship experimentally by calculating both measures of uncertainty in three publicly available datasets using probabilistic Wi-Fi fingerprinting with eight different implementations of the sensor model. We show that the discrepancy between these measures, i.e., many location estimates having a high location error while simultaneously having a low conditional entropy, is largest for the least realistic implementations of the probabilistic sensor model. Based on the results presented in this paper, we conclude that conditional entropy, being dynamic, complementary to location error, and applicable to both continuous and discrete localization, provides an important extra means of characterizing a localization method. PMID:27706099

Efficient Ab initio Modeling of Random Multicomponent Alloys

DOE PAGES

Jiang, Chao; Uberuaga, Blas P.

2016-03-08

Here, we present in this Letter a novel small set of ordered structures (SSOS) method that allows extremely efficient ab initio modeling of random multi-component alloys. Using inverse II-III spinel oxides and equiatomic quinary bcc (so-called high entropy) alloys as examples, we also demonstrate that a SSOS can achieve the same accuracy as a large supercell or a well-converged cluster expansion, but with significantly reduced computational cost. In particular, because of this efficiency, a large number of quinary alloy compositions can be quickly screened, leading to the identification of several new possible high entropy alloy chemistries. Furthermore, the SSOS methodmore » developed here can be broadly useful for the rapid computational design of multi-component materials, especially those with a large number of alloying elements, a challenging problem for other approaches.« less

Large Black Holes in the Randall-Sundrum II Model

NASA Astrophysics Data System (ADS)

Yaghoobpour Tari, Shima

The Einstein equation with a negative cosmological constant ! in the five dimensions for the Randall-Sundrum II model, which includes a black hole, has been solved numerically. We have constructed an AdS5-CFT 4 solution numerically, using a spectral method to minimize the integral of the square of the error of the Einstein equation, with 210 parameters to be determined by optimization. This metric is conformal to the Schwarzschild metric at an AdS5 boundary with an infinite scale factor. So, we consider this solution as an infinite-mass black hole solution. We have rewritten the infinite-mass black hole in the Fefferman-Graham form and obtained the numerical components of the CFT energy-momentum tensor. Using them, we have perturbed the metric to relocate the brane from infinity and obtained a large static black hole solution for the Randall- Sundrum II model. The changes of mass, entropy, temperature and area of the large black hole from the Schwarzschild metric are studied up to the first order for the perturbation parameter 1/(-Λ5M 2). The Hawking temperature and entropy for our large black hole have the same values as the Schwarzschild metric with the same mass, but the horizon area is increased by about 4.7/(-Λ5). Figueras, Lucietti, and Wiseman found an AdS5-CFT4 solution using an independent and different method from us, called the Ricci-DeTurck-flow method. Then, Figueras and Wiseman perturbed this solution in a same way as we have done and obtained the solution for the large black hole in the Randall-Sundrum II model. These two numerical solutions are the first mathematical proofs for having a large black hole in the Randall-Sundrum II. We have compared their results with ours for the CFT energy-momentum tensor components and the perturbed metric. We have shown that the results are closely in agreement, which can be considered as evidence that the solution for the large black hole in the Randall-Sundrum II model exists.

Synthesis of a single phase of high-entropy Laves intermetallics in the Ti-Zr-V-Cr-Ni equiatomic alloy

NASA Astrophysics Data System (ADS)

Yadav, T. P.; Mukhopadhyay, Semanti; Mishra, S. S.; Mukhopadhyay, N. K.; Srivastava, O. N.

2017-12-01

The high-entropy Ti-Zr-V-Cr-Ni (20 at% each) alloy consisting of all five hydride-forming elements was successfully synthesised by the conventional melting and casting as well as by the melt-spinning technique. The as-cast alloy consists entirely of the micron size hexagonal Laves Phase of C14 type; whereas, the melt-spun ribbon exhibits the evolution of nanocrystalline Laves phase. There was no evidence of any amorphous or any other metastable phases in the present processing condition. This is the first report of synthesising a single phase of high-entropy complex intermetallic compound in the equiatomic quinary alloy system. The detailed characterisation by X-ray diffraction, scanning and transmission electron microscopy and energy-dispersive X-ray spectroscopy confirmed the existence of a single-phase multi-component hexagonal C14-type Laves phase in all the as-cast, melt-spun and annealed alloys. The lattice parameter a = 5.08 Å and c = 8.41 Å was determined from the annealed material (annealing at 1173 K). The thermodynamic calculations following the Miedema's approach support the stability of the high-entropy multi-component Laves phase compared to that of the solid solution or glassy phases. The high hardness value (8.92 GPa at 25 g load) has been observed in nanocrystalline high-entropy alloy ribbon without any cracking. It implies that high-yield strength ( 3.00 GPa) and the reasonable fracture toughness can be achieved in this high-entropy material.

Another resolution of the configurational entropy paradox as applied to hard spheres

NASA Astrophysics Data System (ADS)

Baranau, Vasili; Tallarek, Ulrich

2017-12-01

Ozawa and Berthier [J. Chem. Phys. 146, 014502 (2017)] recently studied the configurational and vibrational entropies Sconf and Svib from the relation Stot = Sconf + Svib for polydisperse mixtures of spheres. They noticed that because the total entropy per particle Stot/N shall contain the mixing entropy per particle kBsmix and Svib/N shall not, the configurational entropy per particle Sconf/N shall diverge in the thermodynamic limit for continuous polydispersity due to the diverging smix. They also provided a resolution for this paradox and related problems—it relies on a careful redefining of Sconf and Svib. Here, we note that the relation Stot = Sconf + Svib is essentially a geometric relation in the phase space and shall hold without redefining Sconf and Svib. We also note that Stot/N diverges with N → ∞ with continuous polydispersity as well. The usual way to avoid this and other difficulties with Stot/N is to work with the excess entropy ΔStot (relative to the ideal gas of the same polydispersity). Speedy applied this approach to the relation above in his work [Mol. Phys. 95, 169 (1998)] and wrote this relation as ΔStot = Sconf + ΔSvib. This form has flaws as well because Svib/N does not contain the kBsmix term and the latter is introduced into ΔSvib/N instead. Here, we suggest that this relation shall actually be written as ΔStot = ΔcSconf + ΔvSvib, where Δ = Δc + Δv, while ΔcSconf = Sconf - kBNsmix and ΔvSvib=Svib-kBN [1 +ln (V/ΛdN ]+U/N kBT) with N, V, T, U, d, and Λ standing for the number of particles, volume, temperature, internal energy, dimensionality, and de Broglie wavelength, respectively. In this form, all the terms per particle are always finite for N → ∞ and continuous when introducing a small polydispersity to a monodisperse system. We also suggest that the Adam-Gibbs and related relations shall in fact contain ΔcSconf/N instead of Sconf/N.

Naturalistic stimulation changes the dynamic response of action potential encoding in a mechanoreceptor

PubMed Central

Pfeiffer, Keram; French, Andrew S.

2015-01-01

Naturalistic signals were created from vibrations made by locusts walking on a Sansevieria plant. Both naturalistic and Gaussian noise signals were used to mechanically stimulate VS-3 slit-sense mechanoreceptor neurons of the spider, Cupiennius salei, with stimulus amplitudes adjusted to give similar firing rates for either stimulus. Intracellular microelectrodes recorded action potentials, receptor potential, and receptor current, using current clamp and voltage clamp. Frequency response analysis showed that naturalistic stimulation contained relatively more power at low frequencies, and caused increased neuronal sensitivity to higher frequencies. In contrast, varying the amplitude of Gaussian stimulation did not change neuronal dynamics. Naturalistic stimulation contained less entropy than Gaussian, but signal entropy was higher than stimulus in the resultant receptor current, indicating addition of uncorrelated noise during transduction. The presence of added noise was supported by measuring linear information capacity in the receptor current. Total entropy and information capacity in action potentials produced by either stimulus were much lower than in earlier stages, and limited to the maximum entropy of binary signals. We conclude that the dynamics of action potential encoding in VS-3 neurons are sensitive to the form of stimulation, but entropy and information capacity of action potentials are limited by firing rate. PMID:26578975

Thermodynamics of extremal rotating thin shells in an extremal BTZ spacetime and the extremal black hole entropy

NASA Astrophysics Data System (ADS)

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

2017-02-01

In a (2 +1 )-dimensional spacetime with a negative cosmological constant, the thermodynamics and the entropy of an extremal rotating thin shell, i.e., an extremal rotating ring, are investigated. The outer and inner regions with respect to the shell are taken to be the Bañados-Teitelbom-Zanelli (BTZ) spacetime and the vacuum ground state anti-de Sitter spacetime, respectively. By applying the first law of thermodynamics to the extremal thin shell, one shows that the entropy of the shell is an arbitrary well-behaved function of the gravitational area A+ alone, S =S (A+). When the thin shell approaches its own gravitational radius r+ and turns into an extremal rotating BTZ black hole, it is found that the entropy of the spacetime remains such a function of A+, both when the local temperature of the shell at the gravitational radius is zero and nonzero. It is thus vindicated by this analysis that extremal black holes, here extremal BTZ black holes, have different properties from the corresponding nonextremal black holes, which have a definite entropy, the Bekenstein-Hawking entropy S (A+)=A/+4G , where G is the gravitational constant. It is argued that for extremal black holes, in particular for extremal BTZ black holes, one should set 0 ≤S (A+)≤A/+4G;i.e., the extremal black hole entropy has values in between zero and the maximum Bekenstein-Hawking entropy A/+4 G . Thus, rather than having just two entropies for extremal black holes, as previous results have debated, namely, 0 and A/+4 G , it is shown here that extremal black holes, in particular extremal BTZ black holes, may have a continuous range of entropies, limited by precisely those two entropies. Surely, the entropy that a particular extremal black hole picks must depend on past processes, notably on how it was formed. A remarkable relation between the third law of thermodynamics and the impossibility for a massive body to reach the velocity of light is also found. In addition, in the procedure, it becomes clear that there are two distinct angular velocities for the shell, the mechanical and thermodynamic angular velocities. We comment on the relationship between these two velocities. In passing, we clarify, for a static spacetime with a thermal shell, the meaning of the Tolman temperature formula at a generic radius and at the shell.

Interuniversal entanglement in a cyclic multiverse

NASA Astrophysics Data System (ADS)

Robles-Pérez, Salvador; Balcerzak, Adam; Dąbrowski, Mariusz P.; Krämer, Manuel

2017-04-01

We study scenarios of parallel cyclic multiverses which allow for a different evolution of the physical constants, while having the same geometry. These universes are classically disconnected, but quantum-mechanically entangled. Applying the thermodynamics of entanglement, we calculate the temperature and the entropy of entanglement. It emerges that the entropy of entanglement is large at big bang and big crunch singularities of the parallel universes as well as at the maxima of the expansion of these universes. The latter seems to confirm earlier studies that quantum effects are strong at turning points of the evolution of the universe performed in the context of the timeless nature of the Wheeler-DeWitt equation and decoherence. On the other hand, the entropy of entanglement at big rip singularities is going to zero despite its presumably quantum nature. This may be an effect of total dissociation of the universe structures into infinitely separated patches violating the null energy condition. However, the temperature of entanglement is large/infinite at every classically singular point and at maximum expansion and seems to be a better measure of quantumness.

UniEnt: uniform entropy model for the dynamics of a neuronal population

NASA Astrophysics Data System (ADS)

Hernandez Lahme, Damian; Nemenman, Ilya

Sensory information and motor responses are encoded in the brain in a collective spiking activity of a large number of neurons. Understanding the neural code requires inferring statistical properties of such collective dynamics from multicellular neurophysiological recordings. Questions of whether synchronous activity or silence of multiple neurons carries information about the stimuli or the motor responses are especially interesting. Unfortunately, detection of such high order statistical interactions from data is especially challenging due to the exponentially large dimensionality of the state space of neural collectives. Here we present UniEnt, a method for the inference of strengths of multivariate neural interaction patterns. The method is based on the Bayesian prior that makes no assumptions (uniform a priori expectations) about the value of the entropy of the observed multivariate neural activity, in contrast to popular approaches that maximize this entropy. We then study previously published multi-electrode recordings data from salamander retina, exposing the relevance of higher order neural interaction patterns for information encoding in this system. This work was supported in part by Grants JSMF/220020321 and NSF/IOS/1208126.

Anisotropic magnetocaloric response in AlFe 2B 2

DOE PAGES

Barua, R.; Lejeune, B. T.; Ke, L.; ...

2018-02-19

Experimental investigations of the magnetocaloric response of the intermetallic layered AlFe 2B 2 compound along the principle axes of the orthorhombic cell were carried out using aligned plate-like crystallites with an anisotropic [101] growth habit. Results were confirmed to be consistent with density functional theory calculations. Field-dependent magnetization data confirm that the a-axis is the easy direction of magnetization within the (ac) plane. The magnetocrystalline anisotropy energy required to rotate the spin quantization vector from the c-to the a-axis direction is determined as K~0.9 MJ/m 3 at 50 K. Magnetic entropy change curves measured near the Curie transition temperature ofmore » 285 K reveal a large rotating magnetic entropy change of 1.3 J kg -1K -1 at μ 0H app = 2 T, consistent with large differences in magnetic entropy change ΔS mag measured along the a- and c-axes. Overall, this study provides insight of both fundamental and applied relevance concerning pathways for maximizing the magnetocaloric potential of AlFe 2B 2 for thermal management applications.« less

Anisotropic magnetocaloric response in AlFe 2B 2

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

Barua, R.; Lejeune, B. T.; Ke, L.

Experimental investigations of the magnetocaloric response of the intermetallic layered AlFe 2B 2 compound along the principle axes of the orthorhombic cell were carried out using aligned plate-like crystallites with an anisotropic [101] growth habit. Results were confirmed to be consistent with density functional theory calculations. Field-dependent magnetization data confirm that the a-axis is the easy direction of magnetization within the (ac) plane. The magnetocrystalline anisotropy energy required to rotate the spin quantization vector from the c-to the a-axis direction is determined as K~0.9 MJ/m 3 at 50 K. Magnetic entropy change curves measured near the Curie transition temperature ofmore » 285 K reveal a large rotating magnetic entropy change of 1.3 J kg -1K -1 at μ 0H app = 2 T, consistent with large differences in magnetic entropy change ΔS mag measured along the a- and c-axes. Overall, this study provides insight of both fundamental and applied relevance concerning pathways for maximizing the magnetocaloric potential of AlFe 2B 2 for thermal management applications.« less

Efficient Transfer Entropy Analysis of Non-Stationary Neural Time Series

PubMed Central

Vicente, Raul; Díaz-Pernas, Francisco J.; Wibral, Michael

2014-01-01

Information theory allows us to investigate information processing in neural systems in terms of information transfer, storage and modification. Especially the measure of information transfer, transfer entropy, has seen a dramatic surge of interest in neuroscience. Estimating transfer entropy from two processes requires the observation of multiple realizations of these processes to estimate associated probability density functions. To obtain these necessary observations, available estimators typically assume stationarity of processes to allow pooling of observations over time. This assumption however, is a major obstacle to the application of these estimators in neuroscience as observed processes are often non-stationary. As a solution, Gomez-Herrero and colleagues theoretically showed that the stationarity assumption may be avoided by estimating transfer entropy from an ensemble of realizations. Such an ensemble of realizations is often readily available in neuroscience experiments in the form of experimental trials. Thus, in this work we combine the ensemble method with a recently proposed transfer entropy estimator to make transfer entropy estimation applicable to non-stationary time series. We present an efficient implementation of the approach that is suitable for the increased computational demand of the ensemble method's practical application. In particular, we use a massively parallel implementation for a graphics processing unit to handle the computationally most heavy aspects of the ensemble method for transfer entropy estimation. We test the performance and robustness of our implementation on data from numerical simulations of stochastic processes. We also demonstrate the applicability of the ensemble method to magnetoencephalographic data. While we mainly evaluate the proposed method for neuroscience data, we expect it to be applicable in a variety of fields that are concerned with the analysis of information transfer in complex biological, social, and artificial systems. PMID:25068489

ENTROPY VS. ENERGY WAVEFORM PROCESSING: A COMPARISON ON THE HEAT EQUATION

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

Hughes, Michael S.; McCarthy, John; Bruillard, Paul J.

2015-05-25

Virtually all modern imaging devices function by collecting either electromagnetic or acoustic backscattered waves and using the energy carried by these waves to determine pixel values that build up what is basically an ”energy” picture. However, waves also carry ”informa- tion” that also may be used to compute the pixel values in an image. We have employed several measures of information, all of which are based on different forms of entropy. Numerous published studies have demonstrated the advantages of entropy, or “information imaging”, over conventional methods for materials characterization and medical imaging. Similar results also have been obtained with microwaves.more » The most sensitive information measure appears to be the joint entropy of the backscattered wave and a reference signal. A typical study is comprised of repeated acquisition of backscattered waves from a specimen that is changing slowing with acquisition time or location. The sensitivity of repeated experimental observations of such a slowly changing quantity may be defined as the mean variation (i.e., observed change) divided by mean variance (i.e., observed noise). We compute the sensitivity for joint entropy and signal energy measurements assuming that noise is Gaussian and using Wiener integration to compute the required mean values and variances. These can be written as solutions to the Heat equation, which permits estimation of their magnitudes. There always exists a reference such that joint entropy has larger variation and smaller variance than the corresponding quantities for signal energy, matching observations of several studies. Moreover, a general prescription for finding an “optimal” reference for the joint entropy emerges, which also has been validated in several studies.« less

Numerical solution of a non-linear conservation law applicable to the interior dynamics of partially molten planets

NASA Astrophysics Data System (ADS)

Bower, Dan J.; Sanan, Patrick; Wolf, Aaron S.

2018-01-01

The energy balance of a partially molten rocky planet can be expressed as a non-linear diffusion equation using mixing length theory to quantify heat transport by both convection and mixing of the melt and solid phases. Crucially, in this formulation the effective or eddy diffusivity depends on the entropy gradient, ∂S / ∂r , as well as entropy itself. First we present a simplified model with semi-analytical solutions that highlights the large dynamic range of ∂S / ∂r -around 12 orders of magnitude-for physically-relevant parameters. It also elucidates the thermal structure of a magma ocean during the earliest stage of crystal formation. This motivates the development of a simple yet stable numerical scheme able to capture the large dynamic range of ∂S / ∂r and hence provide a flexible and robust method for time-integrating the energy equation. Using insight gained from the simplified model, we consider a full model, which includes energy fluxes associated with convection, mixing, gravitational separation, and conduction that all depend on the thermophysical properties of the melt and solid phases. This model is discretised and evolved by applying the finite volume method (FVM), allowing for extended precision calculations and using ∂S / ∂r as the solution variable. The FVM is well-suited to this problem since it is naturally energy conserving, flexible, and intuitive to incorporate arbitrary non-linear fluxes that rely on lookup data. Special attention is given to the numerically challenging scenario in which crystals first form in the centre of a magma ocean. The computational framework we devise is immediately applicable to modelling high melt fraction phenomena in Earth and planetary science research. Furthermore, it provides a template for solving similar non-linear diffusion equations that arise in other science and engineering disciplines, particularly for non-linear functional forms of the diffusion coefficient.

Large-Scale Conformational Dynamics Control H5N1 Influenza Polymerase PB2 Binding to Importin α.

PubMed

Delaforge, Elise; Milles, Sigrid; Bouvignies, Guillaume; Bouvier, Denis; Boivin, Stephane; Salvi, Nicola; Maurin, Damien; Martel, Anne; Round, Adam; Lemke, Edward A; Jensen, Malene Ringkjøbing; Hart, Darren J; Blackledge, Martin

2015-12-09

Influenza A RNA polymerase complex is formed from three components, PA, PB1, and PB2. PB2 is independently imported into the nucleus prior to polymerase reconstitution. All crystallographic structures of the PB2 C-terminus (residues 536-759) reveal two globular domains, 627 and NLS, that form a tightly packed heterodimer. The molecular basis of the affinity of 627-NLS for importins remained unclear from these structures, apparently requiring large-scale conformational changes prior to importin binding. Using a combination of solution-state NMR, small-angle neutron scattering, small-angle X-ray scattering (SAXS), and Förster resonance energy transfer (FRET), we show that 627-NLS populates a temperature-dependent dynamic equilibrium between closed and open states. The closed state is stabilized by a tripartite salt bridge involving the 627-NLS interface and the linker, that becomes flexible in the open state, with 627 and NLS dislocating into a highly dynamic ensemble. Activation enthalpies and entropies associated with the rupture of this interface were derived from simultaneous analysis of temperature-dependent chemical exchange saturation transfer measurements, revealing a strong temperature dependence of both open-state population and exchange rate. Single-molecule FRET and SAXS demonstrate that only the open-form is capable of binding to importin α and that, upon binding, the 627 domain samples a dynamic conformational equilibrium in the vicinity of the C-terminus of importin α. This intrinsic large-scale conformational flexibility therefore enables 627-NLS to bind importin through conformational selection from a temperature-dependent equilibrium comprising both functional forms of the protein.

Thermodynamics of feldspathoid solutions

NASA Astrophysics Data System (ADS)

Sack, Richard O.; Ghiorso, Mark S.

We have developed models for the thermody-namic properties of nephelines, kalsilites, and leucites in the simple system NaAlSiO4-KAlSiO4-Ca0.5AlSiO4-SiO2-H2O that are consistent with all known constraints on subsolidus equilibria and thermodynamic properties, and have integrated them into the existing MELTS software package. The model for nepheline is formulated for the simplifying assumptions that (1) a molecular mixing-type approximation describes changes in the configurational entropy associated with the coupled exchange substitutions □Si?NaAl and □Ca? Na2 and that (2) Na+ and K+ display long-range non-convergent ordering between a large cation and the three small cation sites in the Na4Al4Si4O16 formula unit. Notable features of the model include the prediction that the mineral tetrakalsilite (``panunzite'', sensu stricto) results from anti-ordering of Na and K between the large cation and the three small cation sites in the nepheline structure at high temperatures, an average dT/dP slope of about 55°/kbar for the reaction over the temperature and pressure ranges 800-1050 °C and 500-5000 bars, roughly symmetric (i.e. quadratic) solution behavior of the K-Na substitution along joins between fully ordered components in nepheline, and large positive Gibbs energies for the nepheline reciprocal reactions and and for the leucite reciprocal reaction

X-ray analysis of the galaxy group UGC 03957 beyond R200 with Suzaku

NASA Astrophysics Data System (ADS)

Thölken, Sophia; Lovisari, Lorenzo; Reiprich, Thomas H.; Hasenbusch, Jan

2016-07-01

Context. In the last few years, the outskirts of galaxy clusters have been studied in detail and the analyses have brought up interesting results such as indications of possible gas clumping and the breakdown of hydrostatic, thermal, and ionization equilibrium. These phenomena affect the entropy profiles of clusters, which often show deviations from the self-similar prediction around R200. However, significant uncertainties remain for groups of galaxies. In particular the question, of whether entropy profiles are similar to those of galaxy clusters. Aims: We investigated the gas properties of the galaxy group UGC 03957 up to 1.4 R200 ≈ 1.4 Mpc in four azimuthal directions with the Suzaku satellite. We checked for azimuthal symmetry and obtained temperature, entropy, density, and gas mass profiles. Previous studies point to deviations from equilibrium states at the outskirts of groups and clusters and so we studied the hydrodynamical status of the gas at these large radii. Methods: We performed a spectral analysis of five Suzaku observations of UGC 03957 with ~138 ks good exposure time in total and five Chandra snapshot observations for point source detection. We investigated systematic effects such as point spread function and uncertainties in the different background components, and performed a deprojection of the density and temperature profile. Results: We found a temperature drop of a factor of ~3 from the center to the outskirts that is consistent with previous results for galaxy clusters. The metal abundance profile shows a flat behavior towards large radii, which is a hint for galactic winds as the primary ICM enrichment process. The entropy profile is consistent with numerical simulations after applying a gas mass fraction correction. Feedback processes and AGN activity might be one explanation for entropy modification, imprinting out to larger radii in galaxy groups than in galaxy clusters. Previous analyses for clusters and groups often showed an entropy flattening or even a drop around ~ R200, which can be an indication of clumping or non-equilibrium states in the outskirts. Such entropy behavior is absent in UGC 03957. The gas mass fraction is well below the cosmic mean but rises above this value beyond R200, which could be a hint for deviations from hydrostatic equilibrium at these large radii. By measuring the abundance of the α-elements Si and S at intermediate radii we determined the relative number of different supernovae types and found that the abundance pattern can be described by a relative contribution of 80%-100% of core-collapse supernovae. This result is in agreement with previous measurements for galaxy groups.

Exploring the Function Space of Deep-Learning Machines

NASA Astrophysics Data System (ADS)

Li, Bo; Saad, David

2018-06-01

The function space of deep-learning machines is investigated by studying growth in the entropy of functions of a given error with respect to a reference function, realized by a deep-learning machine. Using physics-inspired methods we study both sparsely and densely connected architectures to discover a layerwise convergence of candidate functions, marked by a corresponding reduction in entropy when approaching the reference function, gain insight into the importance of having a large number of layers, and observe phase transitions as the error increases.

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

Stratz, S. Adam; Jones, Steven J.; Mullen, Austin D.

Newly-established adsorption enthalpy and entropy values of 12 lanthanide hexafluoroacetylacetonates, denoted Ln[hfac] 4, along with the experimental and theoretical methodology used to obtain these values, are presented for the first time. The results of this work can be used in conjunction with theoretical modeling techniques to optimize a large-scale gas-phase separation experiment using isothermal chromatography. The results to date indicate average adsorption enthalpy and entropy values of the 12 Ln[hfac] 4 complexes ranging from -33 to -139 kJ/mol K and -299 to -557 J/mol, respectively.

Activation energy and entropy for viscosity of wormlike micelle solutions.

PubMed

Chandler, H D

2013-11-01

The viscosities of two surfactant solutions which form wormlike micelles (WLMs) were studied over a range of temperatures and strain rates. WLM solutions appear to differ from many other shear thinning systems in that, as the shear rate increases, stress-shear rate curves tend to converge with temperature rather than diverge and this can sometimes lead to higher temperature curves crossing those at lower. Behaviour was analysed in terms of activation kinetics. It is suggested that two mechanisms are involved: Newtonian flow, following an Arrhenius law superimposed on a non-Newtonian flow described by a stress assisted kinetic law, this being a more general form of the Arrhenius law. Anomalous flow is introduced into the kinetic equation via a stress dependent activation entropy term. Copyright © 2013 Elsevier Inc. All rights reserved.

Neutrino Heating Drives a Supernova (Silent Animation)

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

None

When a neutron star forms, compression creates heat that generates neutrinos. When the star’s core collapses, a shock wave propagates around the star but stalls. The neutrinos reenergize a stalled shock wave, and the convection created leads to an asymmetric explosion that shoots elements into the cosmos. The heat content, or entropy, is shown, with greater entropy represented by “warmer” hues. At center is a volume rendering of the developing explosion above the newly formed neutron star (based on a simulation with the CHIMERA code); side images of orthogonal slices through the star reveal additional detail. The movie starts 100more » milliseconds after the formation of the neutron star, depicts the shockwave’s bounce and follows astrophysical events up to 432 milliseconds after the bounce.« less

Estimating the Aqueous Solubility of Pharmaceutical Hydrates.

PubMed

Franklin, Stephen J; Younis, Usir S; Myrdal, Paul B

2016-06-01

Estimation of crystalline solute solubility is well documented throughout the literature. However, the anhydrous crystal form is typically considered with these models, which is not always the most stable crystal form in water. In this study, an equation which predicts the aqueous solubility of a hydrate is presented. This research attempts to extend the utility of the ideal solubility equation by incorporating desolvation energetics of the hydrated crystal. Similar to the ideal solubility equation, which accounts for the energetics of melting, this model approximates the energy of dehydration to the entropy of vaporization for water. Aqueous solubilities, dehydration and melting temperatures, and log P values were collected experimentally and from the literature. The data set includes different hydrate types and a range of log P values. Three models are evaluated, the most accurate model approximates the entropy of dehydration (ΔSd) by the entropy of vaporization (ΔSvap) for water, and utilizes onset dehydration and melting temperatures in combination with log P. With this model, the average absolute error for the prediction of solubility of 14 compounds was 0.32 log units. Copyright © 2016 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

On the thermodynamics of smooth muscle contraction

NASA Astrophysics Data System (ADS)

Stålhand, Jonas; McMeeking, Robert M.; Holzapfel, Gerhard A.

2016-09-01

Cell function is based on many dynamically complex networks of interacting biochemical reactions. Enzymes may increase the rate of only those reactions that are thermodynamically consistent. In this paper we specifically treat the contraction of smooth muscle cells from the continuum thermodynamics point of view by considering them as an open system where matter passes through the cell membrane. We systematically set up a well-known four-state kinetic model for the cross-bridge interaction of actin and myosin in smooth muscle, where the transition between each state is driven by forward and reverse reactions. Chemical, mechanical and energy balance laws are provided in local forms, while energy balance is also formulated in the more convenient temperature form. We derive the local (non-negative) production of entropy from which we deduce the reduced entropy inequality and the constitutive equations for the first Piola-Kirchhoff stress tensor, the heat flux, the ion and molecular flux and the entropy. One example for smooth muscle contraction is analyzed in more detail in order to provide orientation within the established general thermodynamic framework. In particular the stress evolution, heat generation, muscle shorting rate and a condition for muscle cooling are derived.

Maximum-Entropy Inference with a Programmable Annealer

PubMed Central

Chancellor, Nicholas; Szoke, Szilard; Vinci, Walter; Aeppli, Gabriel; Warburton, Paul A.

2016-01-01

Optimisation problems typically involve finding the ground state (i.e. the minimum energy configuration) of a cost function with respect to many variables. If the variables are corrupted by noise then this maximises the likelihood that the solution is correct. The maximum entropy solution on the other hand takes the form of a Boltzmann distribution over the ground and excited states of the cost function to correct for noise. Here we use a programmable annealer for the information decoding problem which we simulate as a random Ising model in a field. We show experimentally that finite temperature maximum entropy decoding can give slightly better bit-error-rates than the maximum likelihood approach, confirming that useful information can be extracted from the excited states of the annealer. Furthermore we introduce a bit-by-bit analytical method which is agnostic to the specific application and use it to show that the annealer samples from a highly Boltzmann-like distribution. Machines of this kind are therefore candidates for use in a variety of machine learning applications which exploit maximum entropy inference, including language processing and image recognition. PMID:26936311

Exploiting Acoustic and Syntactic Features for Automatic Prosody Labeling in a Maximum Entropy Framework

PubMed Central

Sridhar, Vivek Kumar Rangarajan; Bangalore, Srinivas; Narayanan, Shrikanth S.

2009-01-01

In this paper, we describe a maximum entropy-based automatic prosody labeling framework that exploits both language and speech information. We apply the proposed framework to both prominence and phrase structure detection within the Tones and Break Indices (ToBI) annotation scheme. Our framework utilizes novel syntactic features in the form of supertags and a quantized acoustic–prosodic feature representation that is similar to linear parameterizations of the prosodic contour. The proposed model is trained discriminatively and is robust in the selection of appropriate features for the task of prosody detection. The proposed maximum entropy acoustic–syntactic model achieves pitch accent and boundary tone detection accuracies of 86.0% and 93.1% on the Boston University Radio News corpus, and, 79.8% and 90.3% on the Boston Directions corpus. The phrase structure detection through prosodic break index labeling provides accuracies of 84% and 87% on the two corpora, respectively. The reported results are significantly better than previously reported results and demonstrate the strength of maximum entropy model in jointly modeling simple lexical, syntactic, and acoustic features for automatic prosody labeling. PMID:19603083

[Study on once sampling quantitation based on information entropy of ISSR amplified bands of Houttuynia cordata].

PubMed

Wang, Haiqin; Liu, Wenlong; He, Fuyuan; Chen, Zuohong; Zhang, Xili; Xie, Xianggui; Zeng, Jiaoli; Duan, Xiaopeng

2012-02-01

To explore the once sampling quantitation of Houttuynia cordata through its DNA polymorphic bands that carried information entropy, from other form that the expression of traditional Chinese medicine polymorphism, genetic polymorphism, of traditional Chinese medicine. The technique of inter simple sequence repeat (ISSR) was applied to analyze genetic polymorphism of H. cordata samples from the same GAP producing area, the DNA genetic bands were transformed its into the information entropy, and the minimum once sampling quantitation with the mathematical mode was measured. One hundred and thirty-four DNA bands were obtained by using 9 screened ISSR primers to amplify from 46 strains DNA samples of H. cordata from the same GAP, the information entropy was H=0.365 6-0.978 6, and RSD was 14.75%. The once sampling quantitation was W=11.22 kg (863 strains). The "once minimum sampling quantitation" were calculated from the angle of the genetic polymorphism of H. cordata, and a great differences between this volume and the amount from the angle of fingerprint were found.

Symmetric polynomials in information theory: Entropy and subentropy

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

Jozsa, Richard; Mitchison, Graeme

2015-06-15

Entropy and other fundamental quantities of information theory are customarily expressed and manipulated as functions of probabilities. Here we study the entropy H and subentropy Q as functions of the elementary symmetric polynomials in the probabilities and reveal a series of remarkable properties. Derivatives of all orders are shown to satisfy a complete monotonicity property. H and Q themselves become multivariate Bernstein functions and we derive the density functions of their Levy-Khintchine representations. We also show that H and Q are Pick functions in each symmetric polynomial variable separately. Furthermore, we see that H and the intrinsically quantum informational quantitymore » Q become surprisingly closely related in functional form, suggesting a special significance for the symmetric polynomials in quantum information theory. Using the symmetric polynomials, we also derive a series of further properties of H and Q.« less

A Boltzmann machine for the organization of intelligent machines

NASA Technical Reports Server (NTRS)

Moed, Michael C.; Saridis, George N.

1990-01-01

A three-tier structure consisting of organization, coordination, and execution levels forms the architecture of an intelligent machine using the principle of increasing precision with decreasing intelligence from a hierarchically intelligent control. This system has been formulated as a probabilistic model, where uncertainty and imprecision can be expressed in terms of entropies. The optimal strategy for decision planning and task execution can be found by minimizing the total entropy in the system. The focus is on the design of the organization level as a Boltzmann machine. Since this level is responsible for planning the actions of the machine, the Boltzmann machine is reformulated to use entropy as the cost function to be minimized. Simulated annealing, expanding subinterval random search, and the genetic algorithm are presented as search techniques to efficiently find the desired action sequence and illustrated with numerical examples.

Using the principle of entropy maximization to infer genetic interaction networks from gene expression patterns

PubMed Central

Lezon, Timothy R.; Banavar, Jayanth R.; Cieplak, Marek; Maritan, Amos; Fedoroff, Nina V.

2006-01-01

We describe a method based on the principle of entropy maximization to identify the gene interaction network with the highest probability of giving rise to experimentally observed transcript profiles. In its simplest form, the method yields the pairwise gene interaction network, but it can also be extended to deduce higher-order interactions. Analysis of microarray data from genes in Saccharomyces cerevisiae chemostat cultures exhibiting energy metabolic oscillations identifies a gene interaction network that reflects the intracellular communication pathways that adjust cellular metabolic activity and cell division to the limiting nutrient conditions that trigger metabolic oscillations. The success of the present approach in extracting meaningful genetic connections suggests that the maximum entropy principle is a useful concept for understanding living systems, as it is for other complex, nonequilibrium systems. PMID:17138668

Experimental evidence for excess entropy discontinuities in glass-forming solutions.

PubMed

Lienhard, Daniel M; Zobrist, Bernhard; Zuend, Andreas; Krieger, Ulrich K; Peter, Thomas

2012-02-21

Glass transition temperatures T(g) are investigated in aqueous binary and multi-component solutions consisting of citric acid, calcium nitrate (Ca(NO(3))(2)), malonic acid, raffinose, and ammonium bisulfate (NH(4)HSO(4)) using a differential scanning calorimeter. Based on measured glass transition temperatures of binary aqueous mixtures and fitted binary coefficients, the T(g) of multi-component systems can be predicted using mixing rules. However, the experimentally observed T(g) in multi-component solutions show considerable deviations from two theoretical approaches considered. The deviations from these predictions are explained in terms of the molar excess mixing entropy difference between the supercooled liquid and glassy state at T(g). The multi-component mixtures involve contributions to these excess mixing entropies that the mixing rules do not take into account. © 2012 American Institute of Physics

Secondary structural entropy in RNA switch (Riboswitch) identification.

PubMed

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 is in fact a relationship between higher structural entropy and the potential for the RNA sequence to have alternative structures, within the limitations of our methodology. This relationship, though modest, is consistent across various tests. Understanding the behavior of structural entropy as a fairly new feature for RNA conformational dynamics, however, may require extensive exploratory investigation both across RNA sequences and folding models.

Thermal properties and phase transition in the fluoride, (NH{sub 4}){sub 3}SnF{sub 7}

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

Kartashev, A.V.; Astafijev Krasnoyarsk State Pedagogical University, 660049 Krasnoyarsk; Gorev, M.V.

2016-05-15

Calorimetric, dilatometric and differential thermal analysis studies were performed on (NH{sub 4}){sub 3}SnF{sub 7} for a wide range of temperatures and pressures. Large entropy (δS{sub 0}=22 J/mol K) and elastic deformation (δ(ΔV/V){sub 0}=0.89%) jumps have proven that the Pa-3↔Pm-3m phase transition is a strong first order structural transformation. A total entropy change of ΔS{sub 0}=32.5 J/mol K is characteristic for the order–disorder phase transition, and is equal to the sum of entropy changes in the related material, (NH{sub 4}){sub 3}TiF{sub 7}, undergoing transformation between the two cubic phases through the intermediate phases. Hydrostatic pressure decreases the stability of the highmore » temperature Pm-3m phase in (NH{sub 4}){sub 3}SnF{sub 7}, contrary to (NH{sub 4}){sub 3}TiF{sub 7}, characterised by a negative baric coefficient. The effect of experimental conditions on the chemical stability of (NH{sub 4}){sub 3}SnF{sub 7} was observed. - Graphical abstract: Strong first order structural transformation Pa-3↔Pm-3m in (NH{sub 4}){sub 3}SnF{sub 7} is associated with very large total entropy change of ΔS{sub 0}=32.5 J/mol K characteristic for the ordering processes and equal to the sum of entropy changes in the related (NH{sub 4}){sub 3}TiF{sub 7} undergoing transformation between the same two cubic phases through the intermediate phases. - Highlights: • (NH{sub 4}){sub 3}SnF{sub 7} undergoes strong first order Pa-3↔Pm-3m phase transition. • Anomalous behaviour of ΔC{sub p} and ΔV/V exists far below phase transition temperature. • Structural distortions are accompanied by huge total entropy change ΔS≈Rln50. • High pressure strongly increases the stability of Pa-3 phase in (NH{sub 4}){sub 3}SnF{sub 7}. • Entropy of the Pa-3↔Pm-3m phase transition does not depend on pressure.« less

Thermodynamics for the interaction of epsilon-dinitrophenyl-L-lysine and bovine colostral anti-dinitrophenyl immunoglobulin G2.

PubMed Central

Mukkur, T K

1978-01-01

The effect of varying the temperature over a wide range (4--60 degrees C) on the binding of epsilon-dinitrophenyl-L-lysine to bovine colostral anti-dinitrophenyl immunoglobulin G2 yielded a non-linear van't Hoff plot. The extent of curvature was indicative of a large positive heat-capacity change, and the thermodynamic parameters, calculated by using a non-linear least squares computer procedure, revealed an enthalpy--entropy-compensation mechanism for hapten-antibody binding. The enthalpy factor was found to be the primary contributor for the complex-formation at low temperatures, but at increasing temperatures the entropy factor assumed greater importance. At physiological temperature (39 degrees C), the entropy factor was the major contributor to the free energy of reaction. PMID:687378

Hydration Differences Explain the Large Variations in the Complexation Thermodynamics of Modified γ-Cyclodextrins with Bile Salts.

PubMed

Køhler, Jonatan; Schönbeck, Christian; Westh, Peter; Holm, René

2016-01-28

The structure and thermodynamics of inclusion complexes of seven different γ-cyclodextrins (γCDs) and three biologically relevant bile salts (BS) were investigated in the present study. Natural γCD and six modified γCDs [two methyl-γCDs, one sulfobutyl ether-γCD (SBEγCD), and three 2-hydroxypropyl-γCDs (HPγCD)] and their complexes with BS were investigated by isothermal titration calorimetry, NMR, and molecular dynamics simulations. With the exception of the fully methylated γCD, which did not bind the BSs investigated, all of the γCDs formed 1:1 complexes with the BS, and the structures were similar to those with natural γCD; i.e., the modifications of the γCD had limited structural impact on the formation of complexes. Isothermal titration calorimetry was carried out over in the temperature interval 5-55 °C to enable the calculation of the stability constant (K) and the thermodynamic parameters enthalpy (ΔH°), entropy (ΔS°), and heat capacity (ΔCp°). The stability constants decreased with an increased degree of substitution (DS), with methyl substituents having a lower effect on the stability constant than the sulfobutyl ether and hydroxypropyl substituents on the stability constants. Enthalpy-entropy compensation was observed, since both enthalpy and entropy increased with the degree of substitution, which may reflect dehydration of the hydrophobic surface on both CD and BS. Calculations based on ΔCp° data suggested that each of the substituents dehydrated 10-20 (hydroxypropyl), 22-33 (sulfobutyl ether), and 10-15 Å(2) (methyl) of the BS surface area, in reasonable agreement with estimates from the molecular dynamics simulations. Combined with earlier investigations on modified βCDs, these results indicate general trends of the substituents on the thermodynamics of complex formation.

MaxEnt analysis of a water distribution network in Canberra, ACT, Australia

NASA Astrophysics Data System (ADS)

Waldrip, Steven H.; Niven, Robert K.; Abel, Markus; Schlegel, Michael; Noack, Bernd R.

2015-01-01

A maximum entropy (MaxEnt) method is developed to infer the state of a pipe flow network, for situations in which there is insufficient information to form a closed equation set. This approach substantially extends existing deterministic methods for the analysis of engineered flow networks (e.g. Newton's method or the Hardy Cross scheme). The network is represented as an undirected graph structure, in which the uncertainty is represented by a continuous relative entropy on the space of internal and external flow rates. The head losses (potential differences) on the network are treated as dependent variables, using specified pipe-flow resistance functions. The entropy is maximised subject to "observable" constraints on the mean values of certain flow rates and/or potential differences, and also "physical" constraints arising from the frictional properties of each pipe and from Kirchhoff's nodal and loop laws. A numerical method is developed in Matlab for solution of the integral equation system, based on multidimensional quadrature. Several nonlinear resistance functions (e.g. power-law and Colebrook) are investigated, necessitating numerical solution of the implicit Lagrangian by a double iteration scheme. The method is applied to a 1123-node, 1140-pipe water distribution network for the suburb of Torrens in the Australian Capital Territory, Australia, using network data supplied by water authority ACTEW Corporation Limited. A number of different assumptions are explored, including various network geometric representations, prior probabilities and constraint settings, yielding useful predictions of network demand and performance. We also propose this methodology be used in conjunction with in-flow monitoring systems, to obtain better inferences of user consumption without large investments in monitoring equipment and maintenance.

Topological Entropy Measure of Artificial Grammar Complexity for Use in Designing Experiments on Human Performance in Intelligence, Surveillance, and Reconnaissance (ISR) Tasks

DTIC Science & Technology

2015-04-02

grammar may be stated as AA 6→ AA, so not form AAA xB 6→ BB, so not form xBB xS 6→ SS, so not form xSS SA 6→ AB, so not form SAB BA 6→ AS, so not form BAS... 350 . Dienes, Z., & Scott, R. (2005). Measuring Unconscious Knowledge: Distinguishing Structural Knowledge and Judgment Knowledge. Psychological

Nonadditive entropy: The concept and its use

NASA Astrophysics Data System (ADS)

Tsallis, C.

2009-06-01

The thermodynamical concept of entropy was introduced by Clausius in 1865 in order to construct the exact differential dS = δ Q/ T , where δ Q is the heat transfer and the absolute temperature T its integrating factor. A few years later, in the period 1872-1877, it was shown by Boltzmann that this quantity can be expressed in terms of the probabilities associated with the microscopic configurations of the system. We refer to this fundamental connection as the Boltzmann-Gibbs (BG) entropy, namely (in its discrete form) ensuremath S_{BG}=-ksum_{i=1}^W p_i ln p_i , where k is the Boltzmann constant, and { p i} the probabilities corresponding to the W microscopic configurations (hence ∑W i=1 p i = 1 . This entropic form, further discussed by Gibbs, von Neumann and Shannon, and constituting the basis of the celebrated BG statistical mechanics, is additive. Indeed, if we consider a system composed by any two probabilistically independent subsystems A and B ( i.e., ensuremath p_{ij}^{A+B}=p_i^A p_j^B, forall(i,j) , we verify that ensuremath S_{BG}(A+B)=S_{BG}(A)+S_{BG}(B) . If a system is constituted by N equal elements which are either independent or quasi-independent ( i.e., not too strongly correlated, in some specific nonlocal sense), this additivity guarantees SBG to be extensive in the thermodynamical sense, i.e., that ensuremath S_{BG}(N) ∝ N in the N ≫ 1 limit. If, on the contrary, the correlations between the N elements are strong enough, then the extensivity of SBG is lost, being therefore incompatible with classical thermodynamics. In such a case, the many and precious relations described in textbooks of thermodynamics become invalid. Along a line which will be shown to overcome this difficulty, and which consistently enables the generalization of BG statistical mechanics, it was proposed in 1988 the entropy ensuremath S_q=k [1-sum_{i=1}^W p_i^q]/(q-1) (qin{R}; S_1=S_{BG}) . In the context of cybernetics and information theory, this and similar forms have in fact been repeatedly introduced before 1988. The entropic form Sq is, for any q neq 1 , nonadditive. Indeed, for two probabilistically independent subsystems, it satisfies ensuremath S_q(A+B)/k=[S_q(A)/k]+ [S_q(B)/k]+(1-q)[S_q(A)/k][S_q(B)/k] neq S_q(A)/k+S_q(B)/k . This form will turn out to be extensive for an important class of nonlocal correlations, if q is set equal to a special value different from unity, noted qent (where ent stands for entropy . In other words, for such systems, we verify that ensuremath S_{q_{ent}}(N) ∝ N (N ≫ 1) , thus legitimating the use of the classical thermodynamical relations. Standard systems, for which SBG is extensive, obviously correspond to q ent = 1 . Quite complex systems exist in the sense that, for them, no value of q exists such that Sq is extensive. Such systems are out of the present scope: they might need forms of entropy different from Sq, or perhaps -more plainly- they are just not susceptible at all for some sort of thermostatistical approach. Consistently with the results associated with Sq, the q -generalizations of the Central Limit Theorem and of its extended Lévy-Gnedenko form have been achieved. These recent theorems could of course be the cause of the ubiquity of q -exponentials, q -Gaussians and related mathematical forms in natural, artificial and social systems. All of the above, as well as presently available experimental, observational and computational confirmations -in high-energy physics and elsewhere- are briefly reviewed. Finally, we address a confusion which is quite common in the literature, namely referring to distinct physical mechanisms versus distinct regimes of a single physical mechanism.

Order by disorder and gaugelike degeneracy in a quantum pyrochlore antiferromagnet.

PubMed

Henley, Christopher L

2006-02-03

The (three-dimensional) pyrochlore lattice antiferromagnet with Heisenberg spins of large spin length S is a highly frustrated model with a macroscopic degeneracy of classical ground states. The zero-point energy of (harmonic-order) spin-wave fluctuations distinguishes a subset of these states. I derive an approximate but illuminating effective Hamiltonian, acting within the subspace of Ising spin configurations representing the collinear ground states. It consists of products of Ising spins around loops, i.e., has the form of a Z2 lattice gauge theory. The remaining ground-state entropy is still infinite but not extensive, being O(L) for system size O(L3). All these ground states have unit cells bigger than those considered previously.

Entropy and the driving force for the filling of carbon nanotubes with water.

PubMed

Pascal, Tod A; Goddard, William A; Jung, Yousung

2011-07-19

The spontaneous filling of hydrophobic carbon nanotubes (CNTs) by water observed both experimentally and from simulations is counterintuitive because confinement is generally expected to decrease both entropy and bonding, and remains largely unexplained. Here we report the entropy, enthalpy, and free energy extracted from molecular dynamics simulations of water confined in CNTs from 0.8 to 2.7-nm diameters. We find for all sizes that water inside the CNTs is more stable than in the bulk, but the nature of the favorable confinement of water changes dramatically with CNT diameter. Thus we find (i) an entropy (both rotational and translational) stabilized, vapor-like phase of water for small CNTs (0.8-1.0 nm), (ii) an enthalpy stabilized, ice-like phase for medium-sized CNTs (1.1-1.2 nm), and (iii) a bulk-like liquid phase for tubes larger than 1.4 nm, stabilized by the increased translational entropy as the waters sample a larger configurational space. Simulations with structureless coarse-grained water models further reveal that the observed free energies and sequence of transitions arise from the tetrahedral structure of liquid water. These results offer a broad theoretical basis for understanding water transport through CNTs and other nanostructures important in nanofluidics, nanofiltrations, and desalination.

Entropy and the driving force for the filling of carbon nanotubes with water

PubMed Central

Pascal, Tod A.; Goddard, William A.; Jung, Yousung

2011-01-01

The spontaneous filling of hydrophobic carbon nanotubes (CNTs) by water observed both experimentally and from simulations is counterintuitive because confinement is generally expected to decrease both entropy and bonding, and remains largely unexplained. Here we report the entropy, enthalpy, and free energy extracted from molecular dynamics simulations of water confined in CNTs from 0.8 to 2.7-nm diameters. We find for all sizes that water inside the CNTs is more stable than in the bulk, but the nature of the favorable confinement of water changes dramatically with CNT diameter. Thus we find (i) an entropy (both rotational and translational) stabilized, vapor-like phase of water for small CNTs (0.8–1.0 nm), (ii) an enthalpy stabilized, ice-like phase for medium-sized CNTs (1.1–1.2 nm), and (iii) a bulk-like liquid phase for tubes larger than 1.4 nm, stabilized by the increased translational entropy as the waters sample a larger configurational space. Simulations with structureless coarse-grained water models further reveal that the observed free energies and sequence of transitions arise from the tetrahedral structure of liquid water. These results offer a broad theoretical basis for understanding water transport through CNTs and other nanostructures important in nanofluidics, nanofiltrations, and desalination. PMID:21709268

Uncertainties in Forecasting Streamflow using Entropy Theory

NASA Astrophysics Data System (ADS)

Cui, H.; Singh, V. P.

2017-12-01

Streamflow forecasting is essential in river restoration, reservoir operation, power generation, irrigation, navigation, and water management. However, there is always uncertainties accompanied in forecast, which may affect the forecasting results and lead to large variations. Therefore, uncertainties must be considered and be assessed properly when forecasting streamflow for water management. The aim of our work is to quantify the uncertainties involved in forecasting streamflow and provide reliable streamflow forecast. Despite that streamflow time series are stochastic, they exhibit seasonal and periodic patterns. Therefore, streamflow forecasting entails modeling seasonality, periodicity, and its correlation structure, and assessing uncertainties. This study applies entropy theory to forecast streamflow and measure uncertainties during the forecasting process. To apply entropy theory for streamflow forecasting, spectral analysis is combined to time series analysis, as spectral analysis can be employed to characterize patterns of streamflow variation and identify the periodicity of streamflow. That is, it permits to extract significant information for understanding the streamflow process and prediction thereof. Application of entropy theory for streamflow forecasting involves determination of spectral density, determination of parameters, and extension of autocorrelation function. The uncertainties brought by precipitation input, forecasting model and forecasted results are measured separately using entropy. With information theory, how these uncertainties transported and aggregated during these processes will be described.

Spatio-temporal scaling effects on longshore sediment transport pattern along the nearshore zone

NASA Astrophysics Data System (ADS)

Khorram, Saeed; Ergil, Mustafa

2018-03-01

A measure of uncertainties, entropy has been employed in such different applications as coastal engineering probability inferences. Entropy sediment transport integration theories present novel visions in coastal analyses/modeling the application and development of which are still far-reaching. Effort has been made in the present paper to propose a method that needs an entropy-power index for spatio-temporal patterns analyses. Results have shown that the index is suitable for marine/hydrological ecosystem components analyses based on a beach area case study. The method makes use of six Makran Coastal monthly data (1970-2015) and studies variables such as spatio-temporal patterns, LSTR (long-shore sediment transport rate), wind speed, and wave height all of which are time-dependent and play considerable roles in terrestrial coastal investigations; the mentioned variables show meaningful spatio-temporal variability most of the time, but explanation of their combined performance is not easy. Accordingly, the use of an entropy-power index can show considerable signals that facilitate the evaluation of water resources and will provide an insight regarding hydrological parameters' interactions at scales as large as beach areas. Results have revealed that an STDDPI (entropy based spatio-temporal disorder dynamics power index) can simulate wave, long-shore sediment transport rate, and wind when granulometry, concentration, and flow conditions vary.

Estimating the Entropy of Binary Time Series: Methodology, Some Theory and a Simulation Study

NASA Astrophysics Data System (ADS)

Gao, Yun; Kontoyiannis, Ioannis; Bienenstock, Elie

2008-06-01

Partly motivated by entropy-estimation problems in neuroscience, we present a detailed and extensive comparison between some of the most popular and effective entropy estimation methods used in practice: The plug-in method, four different estimators based on the Lempel-Ziv (LZ) family of data compression algorithms, an estimator based on the Context-Tree Weighting (CTW) method, and the renewal entropy estimator. METHODOLOGY: Three new entropy estimators are introduced; two new LZ-based estimators, and the “renewal entropy estimator,” which is tailored to data generated by a binary renewal process. For two of the four LZ-based estimators, a bootstrap procedure is described for evaluating their standard error, and a practical rule of thumb is heuristically derived for selecting the values of their parameters in practice. THEORY: We prove that, unlike their earlier versions, the two new LZ-based estimators are universally consistent, that is, they converge to the entropy rate for every finite-valued, stationary and ergodic process. An effective method is derived for the accurate approximation of the entropy rate of a finite-state hidden Markov model (HMM) with known distribution. Heuristic calculations are presented and approximate formulas are derived for evaluating the bias and the standard error of each estimator. SIMULATION: All estimators are applied to a wide range of data generated by numerous different processes with varying degrees of dependence and memory. The main conclusions drawn from these experiments include: (i) For all estimators considered, the main source of error is the bias. (ii) The CTW method is repeatedly and consistently seen to provide the most accurate results. (iii) The performance of the LZ-based estimators is often comparable to that of the plug-in method. (iv) The main drawback of the plug-in method is its computational inefficiency; with small word-lengths it fails to detect longer-range structure in the data, and with longer word-lengths the empirical distribution is severely undersampled, leading to large biases.

Cartesian and polar Schmidt bases for down-converted photons. How high dimensional entanglement protects the shared information from non-ideal measurements

NASA Astrophysics Data System (ADS)

Miatto, F. M.; Brougham, T.; Yao, A. M.

2012-07-01

We derive an analytical form of the Schmidt modes of spontaneous parametric down-conversion (SPDC) biphotons in both Cartesian and polar coordinates. We show that these correspond to Hermite-Gauss (HG) or Laguerre-Gauss (LG) modes only for a specific value of their width, and we show how such value depends on the experimental parameters. The Schmidt modes that we explicitly derive allow one to set up an optimised projection basis that maximises the mutual information gained from a joint measurement. The possibility of doing so with LG modes makes it possible to take advantage of the properties of orbital angular momentum eigenmodes. We derive a general entropic entanglement measure using the Rényi entropy as a function of the Schmidt number, K, and then retrieve the von Neumann entropy, S. Using the relation between S and K we show that, for highly entangled states, a non-ideal measurement basis does not degrade the number of shared bits by a large extent. More specifically, given a non-ideal measurement which corresponds to the loss of a fraction of the total number of modes, we can quantify the experimental parameters needed to generate an entangled SPDC state with a sufficiently high dimensionality to retain any given fraction of shared bits.

Consequences of high effective Prandtl number on solar differential rotation and convective velocity

NASA Astrophysics Data System (ADS)

Karak, Bidya Binay; Miesch, Mark; Bekki, Yuto

2018-04-01

Observations suggest that the large-scale convective velocities obtained by solar convection simulations might be over-estimated (convective conundrum). One plausible solution to this could be the small-scale dynamo which cannot be fully resolved by global simulations. The small-scale Lorentz force suppresses the convective motions and also the turbulent mixing of entropy between upflows and downflows, leading to a large effective Prandtl number (Pr). We explore this idea in three-dimensional global rotating convection simulations at different thermal conductivity (κ), i.e., at different Pr. In agreement with previous non-rotating simulations, the convective velocity is reduced with the increase of Pr as long as the thermal conductive flux is negligible. A subadiabatic layer is formed near the base of the convection zone due to continuous deposition of low entropy plumes in low-κ simulations. The most interesting result of our low-κ simulations is that the convective motions are accompanied by a change in the convection structure that is increasingly influenced by small-scale plumes. These plumes tend to transport angular momentum radially inward and thus establish an anti-solar differential rotation, in striking contrast to the solar rotation profile. If such low diffusive plumes, driven by the radiative-surface cooling, are present in the Sun, then our results cast doubt on the idea that a high effective Pr may be a viable solution to the solar convective conundrum. Our study also emphasizes that any resolution of the conundrum that relies on the downward plumes must take into account the angular momentum transport and heat transport.

The non-equilibrium statistical mechanics of a simple geophysical fluid dynamics model

NASA Astrophysics Data System (ADS)

Verkley, Wim; Severijns, Camiel

2014-05-01

Lorenz [1] has devised a dynamical system that has proved to be very useful as a benchmark system in geophysical fluid dynamics. The system in its simplest form consists of a periodic array of variables that can be associated with an atmospheric field on a latitude circle. The system is driven by a constant forcing, is damped by linear friction and has a simple advection term that causes the model to behave chaotically if the forcing is large enough. Our aim is to predict the statistics of Lorenz' model on the basis of a given average value of its total energy - obtained from a numerical integration - and the assumption of statistical stationarity. Our method is the principle of maximum entropy [2] which in this case reads: the information entropy of the system's probability density function shall be maximal under the constraints of normalization, a given value of the average total energy and statistical stationarity. Statistical stationarity is incorporated approximately by using `stationarity constraints', i.e., by requiring that the average first and possibly higher-order time-derivatives of the energy are zero in the maximization of entropy. The analysis [3] reveals that, if the first stationarity constraint is used, the resulting probability density function rather accurately reproduces the statistics of the individual variables. If the second stationarity constraint is used as well, the correlations between the variables are also reproduced quite adequately. The method can be generalized straightforwardly and holds the promise of a viable non-equilibrium statistical mechanics of the forced-dissipative systems of geophysical fluid dynamics. [1] E.N. Lorenz, 1996: Predictability - A problem partly solved, in Proc. Seminar on Predictability (ECMWF, Reading, Berkshire, UK), Vol. 1, pp. 1-18. [2] E.T. Jaynes, 2003: Probability Theory - The Logic of Science (Cambridge University Press, Cambridge). [3] W.T.M. Verkley and C.A. Severijns, 2014: The maximum entropy principle applied to a dynamical system proposed by Lorenz, Eur. Phys. J. B, 87:7, http://dx.doi.org/10.1140/epjb/e2013-40681-2 (open access).

Recoverability in quantum information theory

NASA Astrophysics Data System (ADS)

Wilde, Mark

The fact that the quantum relative entropy is non-increasing with respect to quantum physical evolutions lies at the core of many optimality theorems in quantum information theory and has applications in other areas of physics. In this work, we establish improvements of this entropy inequality in the form of physically meaningful remainder terms. One of the main results can be summarized informally as follows: if the decrease in quantum relative entropy between two quantum states after a quantum physical evolution is relatively small, then it is possible to perform a recovery operation, such that one can perfectly recover one state while approximately recovering the other. This can be interpreted as quantifying how well one can reverse a quantum physical evolution. Our proof method is elementary, relying on the method of complex interpolation, basic linear algebra, and the recently introduced Renyi generalization of a relative entropy difference. The theorem has a number of applications in quantum information theory, which have to do with providing physically meaningful improvements to many known entropy inequalities. This is based on arXiv:1505.04661, now accepted for publication in Proceedings of the Royal Society A. I acknowledge support from startup funds from the Department of Physics and Astronomy at LSU, the NSF under Award No. CCF-1350397, and the DARPA Quiness Program through US Army Research Office award W31P4Q-12-1-0019.

Maximum Entropy for the International Division of Labor.

PubMed

Lei, Hongmei; Chen, Ying; Li, Ruiqi; He, Deli; Zhang, Jiang

2015-01-01

As a result of the international division of labor, the trade value distribution on different products substantiated by international trade flows can be regarded as one country's strategy for competition. According to the empirical data of trade flows, countries may spend a large fraction of export values on ubiquitous and competitive products. Meanwhile, countries may also diversify their exports share on different types of products to reduce the risk. In this paper, we report that the export share distribution curves can be derived by maximizing the entropy of shares on different products under the product's complexity constraint once the international market structure (the country-product bipartite network) is given. Therefore, a maximum entropy model provides a good fit to empirical data. The empirical data is consistent with maximum entropy subject to a constraint on the expected value of the product complexity for each country. One country's strategy is mainly determined by the types of products this country can export. In addition, our model is able to fit the empirical export share distribution curves of nearly every country very well by tuning only one parameter.

Linearity of holographic entanglement entropy

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

Almheiri, Ahmed; Dong, Xi; Swingle, Brian

Here, we consider the question of whether the leading contribution to the entanglement entropy in holographic CFTs is truly given by the expectation value of a linear operator as is suggested by the Ryu-Takayanagi formula. We investigate this property by computing the entanglement entropy, via the replica trick, in states dual to superpositions of macroscopically distinct geometries and find it consistent with evaluating the expectation value of the area operator within such states. However, we find that this fails once the number of semi-classical states in the superposition grows exponentially in the central charge of the CFT. Moreover, in certainmore » such scenarios we find that the choice of surface on which to evaluate the area operator depends on the density matrix of the entire CFT. This nonlinearity is enforced in the bulk via the homology prescription of Ryu-Takayanagi. We thus conclude that the homology constraint is not a linear property in the CFT. We also discuss the existence of entropy operators in general systems with a large number of degrees of freedom.« less

Swarm intelligence in humans: A perspective of emergent evolution

NASA Astrophysics Data System (ADS)

Tao, Yong

2018-07-01

The origin of intelligence has fascinated scientists for a long time. Over the past 100 years, many scholars have observed the connection between entropy and intelligence. In the present study, we investigated a potential origin of the swarm intelligence in humans. The present study shows that a competitive economy consisting of a large number of self-interested agents can be mapped to a Boltzmann-like system, where entropy and energy play roles of swarm intelligence and income, respectively. However, different from the physical entropy in the Boltzmann system, the entropy (or swarm intelligence) in the economic system is a self-referential variable, which may be a key characteristic for distinguishing between biological and physical systems. Furthermore, we employ the household income data from 66 countries and Hong Kong SAR to test the validity of the Boltzmann-like distribution. Remarkably, the empirical data are perfectly consistent with the theoretical results. This finding implies that the competitive behaviors among a colony of self-interested agents will spontaneously prompt the colony to evolve to a state of higher technological level, although each agent has no willingness to evolve.

Maximum Entropy for the International Division of Labor

PubMed Central

Lei, Hongmei; Chen, Ying; Li, Ruiqi; He, Deli; Zhang, Jiang

2015-01-01

As a result of the international division of labor, the trade value distribution on different products substantiated by international trade flows can be regarded as one country’s strategy for competition. According to the empirical data of trade flows, countries may spend a large fraction of export values on ubiquitous and competitive products. Meanwhile, countries may also diversify their exports share on different types of products to reduce the risk. In this paper, we report that the export share distribution curves can be derived by maximizing the entropy of shares on different products under the product’s complexity constraint once the international market structure (the country-product bipartite network) is given. Therefore, a maximum entropy model provides a good fit to empirical data. The empirical data is consistent with maximum entropy subject to a constraint on the expected value of the product complexity for each country. One country’s strategy is mainly determined by the types of products this country can export. In addition, our model is able to fit the empirical export share distribution curves of nearly every country very well by tuning only one parameter. PMID:26172052

Entropically Stabilized Colloidal Crystals Hold Entropy in Collective Modes

NASA Astrophysics Data System (ADS)

Antonaglia, James; van Anders, Greg; Glotzer, Sharon

Ordered structures can be stabilized by entropy if the system has more ordered microstates available than disordered ones. However, ``locating'' the entropy in an ordered system is challenging because entropic ordering is necessarily a collective effort emerging from the interactions of large numbers of particles. Yet, we can characterize these crystals using simple traditional tools, because entropically stabilized crystals exhibit collective motion and effective stiffness. For a two-dimensional system of hard hexagons, we calculate the dispersion relations of both vibrational and librational collective modes. We find the librational mode is gapped, and the gap provides an emergent, macroscopic, and density-dependent length scale. We quantify the entropic contribution of each collective mode and find that below this length scale, the dominant entropic contributions are librational, and above this length scale, vibrations dominate. This length scale diverges in the high-density limit, so entropy is found predominantly in libration near dense packing. National Science Foundation Graduate Research Fellowship Program Grant No. DGE 1256260, Advanced Research Computing at the University of Michigan, Ann Arbor, and the Simons Foundation.

Linearity of holographic entanglement entropy

DOE PAGES

Almheiri, Ahmed; Dong, Xi; Swingle, Brian

2017-02-14

Here, we consider the question of whether the leading contribution to the entanglement entropy in holographic CFTs is truly given by the expectation value of a linear operator as is suggested by the Ryu-Takayanagi formula. We investigate this property by computing the entanglement entropy, via the replica trick, in states dual to superpositions of macroscopically distinct geometries and find it consistent with evaluating the expectation value of the area operator within such states. However, we find that this fails once the number of semi-classical states in the superposition grows exponentially in the central charge of the CFT. Moreover, in certainmore » such scenarios we find that the choice of surface on which to evaluate the area operator depends on the density matrix of the entire CFT. This nonlinearity is enforced in the bulk via the homology prescription of Ryu-Takayanagi. We thus conclude that the homology constraint is not a linear property in the CFT. We also discuss the existence of entropy operators in general systems with a large number of degrees of freedom.« less

Investigation of thermal protection systems effects on viscid and inviscid flow fields for manned entry systems

NASA Technical Reports Server (NTRS)

Bartlett, E. P.; Morse, H. L.; Tong, H.

1971-01-01

Procedures and methods for predicting aerothermodynamic heating to delta orbiter shuttle vehicles were reviewed. A number of approximate methods were found to be adequate for large scale parameter studies, but are considered inadequate for final design calculations. It is recommended that final design calculations be based on a computer code which accounts for nonequilibrium chemistry, streamline spreading, entropy swallowing, and turbulence. It is further recommended that this code be developed with the intent that it can be directly coupled with an exact inviscid flow field calculation when the latter becomes available. A nonsimilar, equilibrium chemistry computer code (BLIMP) was used to evaluate the effects of entropy swallowing, turbulence, and various three dimensional approximations. These solutions were compared with available wind tunnel data. It was found study that, for wind tunnel conditions, the effect of entropy swallowing and three dimensionality are small for laminar boundary layers but entropy swallowing causes a significant increase in turbulent heat transfer. However, it is noted that even small effects (say, 10-20%) may be important for the shuttle reusability concept.

Coarse-graining errors and numerical optimization using a relative entropy framework

NASA Astrophysics Data System (ADS)

Chaimovich, Aviel; Shell, M. Scott

2011-03-01

The ability to generate accurate coarse-grained models from reference fully atomic (or otherwise "first-principles") ones has become an important component in modeling the behavior of complex molecular systems with large length and time scales. We recently proposed a novel coarse-graining approach based upon variational minimization of a configuration-space functional called the relative entropy, Srel, that measures the information lost upon coarse-graining. Here, we develop a broad theoretical framework for this methodology and numerical strategies for its use in practical coarse-graining settings. In particular, we show that the relative entropy offers tight control over the errors due to coarse-graining in arbitrary microscopic properties, and suggests a systematic approach to reducing them. We also describe fundamental connections between this optimization methodology and other coarse-graining strategies like inverse Monte Carlo, force matching, energy matching, and variational mean-field theory. We suggest several new numerical approaches to its minimization that provide new coarse-graining strategies. Finally, we demonstrate the application of these theoretical considerations and algorithms to a simple, instructive system and characterize convergence and errors within the relative entropy framework.

Magnetoresistances and magnetic entropy changes associated with negative lattice expansions in NaZn13-type compounds LaFeCoSi

NASA Astrophysics Data System (ADS)

Hu, Feng-Xia; Qian, Xiao-Ling; Wang, Guang-Jun; Sun, Ji-Rong; Shen, Bao-Gen; Cheng, Zhao-Hua; Gao, Ju

2005-11-01

Magnetoresistances and magnetic entropy changes in NaZn13-type compounds La(Fe1-xCox)11.9Si1.1 (x=0.04, 0.06 and 0.08) with Curie temperatures of 243 K, 274 K and 301 K, respectively, are studied. The ferromagnetic ordering is accompanied by a negative lattice expansion. Large magnetic entropy changes in a wide temperature range from ~230 K to ~320 K are achieved. Raising Co content increases the Curie temperature but weakens the magnetovolume effect, thereby causing a decrease in magnetic entropy change. These materials exhibit a metallic character below TC, whereas the electrical resistance decreases abruptly and then recovers the metal-like behaviour above TC. Application of a magnetic field retains the transitions via increasing the ferromagnetic ordering temperature. An isothermal increase in magnetic field leads to an increase in electrical resistance at temperatures near but above TC, which is a consequence of the field-induced metamagnetic transition from a paramagnetic state to a ferromagnetic state.

Functional determinants, index theorems, and exact quantum black hole entropy

NASA Astrophysics Data System (ADS)

Murthy, Sameer; Reys, Valentin

2015-12-01

The exact quantum entropy of BPS black holes can be evaluated using localization in supergravity. An important ingredient in this program, that has been lacking so far, is the one-loop effect arising from the quadratic fluctuations of the exact deformation (the QV operator). We compute the fluctuation determinant for vector multiplets and hyper multiplets around Q-invariant off-shell configurations in four-dimensional N=2 supergravity with AdS 2 × S 2 boundary conditions, using the Atiyah-Bott fixed-point index theorem and a subsequent zeta function regularization. Our results extend the large-charge on-shell entropy computations in the literature to a regime of finite charges. Based on our results, we present an exact formula for the quantum entropy of BPS black holes in N=2 supergravity. We explain cancellations concerning 1/8 -BPS black holes in N=8 supergravity that were observed in arXiv:1111.1161. We also make comments about the interpretation of a logarithmic term in the topological string partition function in the low energy supergravity theory.

Linear growth of the entanglement entropy and the Kolmogorov-Sinai rate

NASA Astrophysics Data System (ADS)

Bianchi, Eugenio; Hackl, Lucas; Yokomizo, Nelson

2018-03-01

The rate of entropy production in a classical dynamical system is characterized by the Kolmogorov-Sinai entropy rate h KS given by the sum of all positive Lyapunov exponents of the system. We prove a quantum version of this result valid for bosonic systems with unstable quadratic Hamiltonian. The derivation takes into account the case of time-dependent Hamiltonians with Floquet instabilities. We show that the entanglement entropy S A of a Gaussian state grows linearly for large times in unstable systems, with a rate Λ A ≤ h KS determined by the Lyapunov exponents and the choice of the subsystem A. We apply our results to the analysis of entanglement production in unstable quadratic potentials and due to periodic quantum quenches in many-body quantum systems. Our results are relevant for quantum field theory, for which we present three applications: a scalar field in a symmetry-breaking potential, parametric resonance during post-inflationary reheating and cosmological perturbations during inflation. Finally, we conjecture that the same rate Λ A appears in the entanglement growth of chaotic quantum systems prepared in a semiclassical state.

Exact Theory of Compressible Fluid Turbulence

NASA Astrophysics Data System (ADS)

Drivas, Theodore; Eyink, Gregory

2017-11-01

We obtain exact results for compressible turbulence with any equation of state, using coarse-graining/filtering. We find two mechanisms of turbulent kinetic energy dissipation: scale-local energy cascade and ``pressure-work defect'', or pressure-work at viscous scales exceeding that in the inertial-range. Planar shocks in an ideal gas dissipate all kinetic energy by pressure-work defect, but the effect is omitted by standard LES modeling of pressure-dilatation. We also obtain a novel inverse cascade of thermodynamic entropy, injected by microscopic entropy production, cascaded upscale, and removed by large-scale cooling. This nonlinear process is missed by the Kovasznay linear mode decomposition, treating entropy as a passive scalar. For small Mach number we recover the incompressible ``negentropy cascade'' predicted by Obukhov. We derive exact Kolmogorov 4/5th-type laws for energy and entropy cascades, constraining scaling exponents of velocity, density, and internal energy to sub-Kolmogorov values. Although precise exponents and detailed physics are Mach-dependent, our exact results hold at all Mach numbers. Flow realizations at infinite Reynolds are ``dissipative weak solutions'' of compressible Euler equations, similarly as Onsager proposed for incompressible turbulence.

Holographic entanglement entropy of a 1 + 1 dimensional p-wave superconductor

NASA Astrophysics Data System (ADS)

Das, Sumit R.; Fujita, Mitsutoshi; Kim, Bom Soo

2017-09-01

We examine the behavior of entanglement entropy S A EE of a subsystem A in a fully backreacted holographic model of a 1 + 1 dimensional p wave superconductor across the phase transition. For a given temperature, the system goes to a superconducting phase beyond a critical value of the charge density. The entanglement entropy, considered as a function of the charge density at a given temperature, has a cusp at the critical point. In addition, we find that there are three different behaviors in the condensed phase, depending on the subsystem size. For a subsystem size l smaller than a critical size l c1, S A EE continues to increase as a function of the charge density as we cross the phase transition. When l lies between l c1 and another critical size l c2 the entanglement entropy displays a non-monotonic behavior, while for l > l c2 it decreases monotonically. At large charge densities S A EE appears to saturate. The non-monotonic behavior leads to a novel phase diagram for this system.

Entropic vs. elastic models of fragility of glass-forming liquids: Two sides of the same coin?

NASA Astrophysics Data System (ADS)

Sen, Sabyasachi

2012-10-01

The two most influential atomistic models that have been proposed in the literature to explain the temperature dependent activation energy of viscous flow of a glass-forming liquid, i.e., its fragility, are the configurational entropy model of Adam and Gibbs [J. Chem. Phys. 43, 139 (1965), 10.1063/1.1696442] and the elastic "shoving" model of Dyre et al. [J. Non-Cryst. Solids 352, 4635 (2006), 10.1016/j.jnoncrysol.2006.02.173]. Here we demonstrate a qualitative equivalence between these two models starting from the well-established general relationships between the interatomic potentials, elastic constants, structural rearrangement, and entropy in amorphous materials. The unification of these two models provides important predictions that are consistent with experimental observations and shed new light into the problem of glass transition.

Gaussian fluctuation of the diffusion exponent of virus capsid in a living cell nucleus

NASA Astrophysics Data System (ADS)

Itto, Yuichi

2018-05-01

In their work [4], Bosse et al. experimentally showed that virus capsid exhibits not only normal diffusion but also anomalous diffusion in nucleus of a living cell. There, it was found that the distribution of fluctuations of the diffusion exponent characterizing them takes the Gaussian form, which is, quite remarkably, the same form for two different types of the virus. This suggests high robustness of such fluctuations. Here, the statistical property of local fluctuations of the diffusion exponent of the virus capsid in the nucleus is studied. A maximum-entropy-principle approach (originally proposed for a different virus in a different cell) is applied for obtaining the fluctuation distribution of the exponent. Largeness of the number of blocks identified with local areas of interchromatin corrals is also examined based on the experimental data. It is shown that the Gaussian distribution of the local fluctuations can be derived, in accordance with the above form. In addition, it is quantified how the fluctuation distribution on a long time scale is different from the Gaussian distribution.

On the entropy function in sociotechnical systems

PubMed Central

Montroll, Elliott W.

1981-01-01

The entropy function H = -Σpj log pj (pj being the probability of a system being in state j) and its continuum analogue H = ∫p(x) log p(x) dx are fundamental in Shannon's theory of information transfer in communication systems. It is here shown that the discrete form of H also appears naturally in single-lane traffic flow theory. In merchandising, goods flow from a whole-saler through a retailer to a customer. Certain features of the process may be deduced from price distribution functions derived from Sears Roebuck and Company catalogues. It is found that the dispersion in logarithm of catalogue prices of a given year has remained about constant, independently of the year, for over 75 years. From this it may be inferred that the continuum entropy function for the variable logarithm of price had inadvertently, through Sears Roebuck policies, been maximized for that firm subject to the observed dispersion. PMID:16593136

On the entropy function in sociotechnical systems.

PubMed

Montroll, E W

1981-12-01

The entropy function H = -Sigmap(j) log p(j) (p(j) being the probability of a system being in state j) and its continuum analogue H = integralp(x) log p(x) dx are fundamental in Shannon's theory of information transfer in communication systems. It is here shown that the discrete form of H also appears naturally in single-lane traffic flow theory. In merchandising, goods flow from a whole-saler through a retailer to a customer. Certain features of the process may be deduced from price distribution functions derived from Sears Roebuck and Company catalogues. It is found that the dispersion in logarithm of catalogue prices of a given year has remained about constant, independently of the year, for over 75 years. From this it may be inferred that the continuum entropy function for the variable logarithm of price had inadvertently, through Sears Roebuck policies, been maximized for that firm subject to the observed dispersion.

Entanglement, replicas, and Thetas

NASA Astrophysics Data System (ADS)

Mukhi, Sunil; Murthy, Sameer; Wu, Jie-Qiang

2018-01-01

We compute the single-interval Rényi entropy (replica partition function) for free fermions in 1+1d at finite temperature and finite spatial size by two methods: (i) using the higher-genus partition function on the replica Riemann surface, and (ii) using twist operators on the torus. We compare the two answers for a restricted set of spin structures, leading to a non-trivial proposed equivalence between higher-genus Siegel Θ-functions and Jacobi θ-functions. We exhibit this proposal and provide substantial evidence for it. The resulting expressions can be elegantly written in terms of Jacobi forms. Thereafter we argue that the correct Rényi entropy for modular-invariant free-fermion theories, such as the Ising model and the Dirac CFT, is given by the higher-genus computation summed over all spin structures. The result satisfies the physical checks of modular covariance, the thermal entropy relation, and Bose-Fermi equivalence.

Studies of Entanglement Entropy, and Relativistic Fluids for Thermal Field Theories

NASA Astrophysics Data System (ADS)

Spillane, Michael

In this dissertation we consider physical consequences of adding a finite temperature to quantum field theories. At small length scales entanglement is a critically important feature. It is therefore unsurprising that entanglement entropy and Renyi entropy are useful tools in studying quantum phase transition, and quantum information. In this thesis we consider the corrections to entanglement and Renyi entropies due to addition of a finite temperature. More specifically, we investigate the entanglement entropy of a massive scalar field in 1+1 dimensions at nonzero temperature. In the small mass ( m) and temperature (T) limit, we put upper and lower bounds on the two largest eigenvalues of the covariance matrix used to compute the entanglement entropy. We argue that the entanglement entropy has e-m/T scaling in the limit T << m.. Additionally, we calculate thermal corrections to Renyi entropies for free massless fermions on R x S d-1. By expanding the density matrix in a Boltzmann sum, the problem of finding the Renyi entropies can be mapped to the problem of calculating a two point function on an n-sheeted cover of the sphere. We map the problem on the sphere to a conical region in Euclidean space. By using the method of images, we calculate the two point function and recover the Renyi entropies. At large length scales hydrodynamics is a useful way to study quantum field theories. We review recent interest in the Riemann problem as a method for generating a non-equilibrium steady state. The initial conditions consist of a planar interface between two halves of a system held at different temperatures in a hydrodynamic regime. The resulting fluid flow contains a fixed temperature region with a nonzero flux. We briefly discuss the effects of a conserved charge. Next we discuss deforming the relativistic equations with a nonlinear term and how that deformation affects the temperature and velocity in the region connecting the asymptotic fluids. Finally, we study properties of a non-equilibrium steady state generated when two heat baths are initially in contact with one another. The dynamics of the system in question are governed by holographic duality to a blackhole. We discuss the "phase diagram" associated with the steady state of the dual, dynamical black hole and its relation to the fluid/gravity correspondence.

On the asymptotic behavior of a subcritical convection-diffusion equation with nonlocal diffusion

NASA Astrophysics Data System (ADS)

Cazacu, Cristian M.; Ignat, Liviu I.; Pazoto, Ademir F.

2017-08-01

In this paper we consider a subcritical model that involves nonlocal diffusion and a classical convective term. In spite of the nonlocal diffusion, we obtain an Oleinik type estimate similar to the case when the diffusion is local. First we prove that the entropy solution can be obtained by adding a small viscous term μ uxx and letting μ\\to 0 . Then, by using uniform Oleinik estimates for the viscous approximation we are able to prove the well-posedness of the entropy solutions with L 1-initial data. Using a scaling argument and hyperbolic estimates given by Oleinik’s inequality, we obtain the first term in the asymptotic behavior of the nonnegative solutions. Finally, the large time behavior of changing sign solutions is proved using the classical flux-entropy method and estimates for the nonlocal operator.

Magnetic and thermodynamic properties of the Pr-based ferromagnet PrGe2-δ

NASA Astrophysics Data System (ADS)

Matsumoto, Keisuke T.; Morioka, Naoya; Hiraoka, Koichi

2018-03-01

We investigated the magnetization, M, and specific heat, C, of ThSi2-type PrGe2-δ. A polycrystalline sample of PrGe2-δ was prepared by arc-melting. Magnetization divided by magnetic field, M / B, increased sharply and C showed a clear jump at the Curie temperature, TC, of 14.6 K; these results indicate that PrGe2-δ ordered ferromagnetically. The magnetic entropy at TC reached R ln 3, indicating a quasi-triplet crystalline electric field (CEF) ground state. The maximum value of magnetic entropy change was 11.5 J/K kg with a field change of 7 T, which is comparable to those of other right rare-earth based magnetocaloric materials. This large magnetic entropy change was attributed to the quasi-triplet ground state of the CEF.

Gas chemical adsorption characterization of lanthanide hexafluoroacetylacetonates

DOE PAGES

Stratz, S. Adam; Jones, Steven J.; Mullen, Austin D.; ...

2017-03-21

Newly-established adsorption enthalpy and entropy values of 12 lanthanide hexafluoroacetylacetonates, denoted Ln[hfac] 4, along with the experimental and theoretical methodology used to obtain these values, are presented for the first time. The results of this work can be used in conjunction with theoretical modeling techniques to optimize a large-scale gas-phase separation experiment using isothermal chromatography. The results to date indicate average adsorption enthalpy and entropy values of the 12 Ln[hfac] 4 complexes ranging from -33 to -139 kJ/mol K and -299 to -557 J/mol, respectively.

Throat quantization of the Schwarzschild-Tangherlini(-AdS) black hole

NASA Astrophysics Data System (ADS)

Maeda, Hideki

2018-01-01

By the throat quantization pioneered by Louko and Mäkelä, we derive the mass and area/entropy spectra for the Schwarzschild-Tangherlini-type asymptotically flat or AdS vacuum black hole in arbitrary dimensions. Using the WKB approximation for black holes with large mass, we show that area/entropy is equally spaced for asymptotically flat black holes, while mass is equally spaced for asymptotically AdS black holes. Exact spectra can be obtained for toroidal AdS black holes in arbitrary dimensions including the three-dimensional BTZ black hole.

Energetics of photosynthetic glow peaks

PubMed Central

DeVault, Don; Govindjee; Arnold, William

1983-01-01

By postulating temperature-dependent equilibria between two or more electron carriers acting as traps for electrons or holes, it is possible to modify the Randall-Wilkins theory of thermoluminescence so as to explain the abnormally large apparent activation energies and apparent frequency factors observed in photosynthetic glow curves when fitted by unmodified Randall-Wilkins theory. The equilibria serve to inhibit the formation of the light-emitting excited state by withholding the needed precursor state. When the inhibition is released at higher temperature by shift of equilibrium with temperature, the rise of the glow peak can be much faster than would result from Arrhenius behavior based on the true activation energy and so appears to correspond to a higher activation energy accompanied by a larger frequency factor. From another viewpoint, the enthalpy changes, ΔH, of the equilibria tend to add to the activation energy. Similarly the entropy changes, ΔS, of the equilibria tend to add to the entropy of activation, giving the large apparent frequency factors. The positive values of ΔS needed would correspond to entropy decreases in the forward early electron transport. A comparison of the glow peaks obtained by different workers is also presented. PMID:16593283

Thermodynamic calculations for the liquid systems NaK, KCs and LiPb

NASA Astrophysics Data System (ADS)

Alblas, B. P.; Van Der Lugt, W.; Visser, E. G.; De Hosson, J. Th. M.

1982-06-01

The semi-empirical model for the calculation of the Gibbs free energy of mixing via the entropy of mixing, proposed by Visser et al. [1], is used to determine the activity coefficients and the long-wavelength limit of the structure factor, SCC(0). For the liquid alloys systems NaK and KCs the method leads to fairly accurate results, indicating almost ideal behaviour. For the compound-forming liquid alloys systems LiPb the agreement with experiment is less favourable, but the calculations clearly demonstrate the important influence of the volume contraction on the entropy.

Symmetrization of conservation laws with entropy for high-temperature hypersonic computations

NASA Technical Reports Server (NTRS)

Chalot, F.; Hughes, T. J. R.; Shakib, F.

1990-01-01

Results of Hughes, France, and Mallet are generalized to conservation law systems taking into account high-temperature effects. Symmetric forms of different equation sets are derived in terms of entropy variables. First, the case of a general divariant gas is studied; it can be specialized to the usual Navier-Stokes equations, as well as to situations where the gas is vibrationally excited, and undergoes equilibrium chemical reactions. The case of gas in thermochemical nonequilibrium is considered next. Transport phenomena, and in particular mass diffusion, are examined in the framework of symmetric advective-diffusive systems.

A coupled problem of finite deformation and flow in porous media

NASA Astrophysics Data System (ADS)

Moussa, A. B.

1980-06-01

A theory for deformation and two phase flow in porous media was developed. Equations of balance of mass, momentum, moment of momentum and energy for each constituent were postulated. These led to equivalent balance equations for the mixture as a whole to which an entropy production inequality was also postulated. The formulation was then applied to the silage material. A constitutive theory was developed for the mixture. General appropriate constitutive assumptions were suggested and made to satisfy the axiom of material objectivity and entropy production inequality. Material incompressibility was defined and introduced into the general form of constitutive relations.

Large deviation analysis of a simple information engine

NASA Astrophysics Data System (ADS)

Maitland, Michael; Grosskinsky, Stefan; Harris, Rosemary J.

2015-11-01

Information thermodynamics provides a framework for studying the effect of feedback loops on entropy production. It has enabled the understanding of novel thermodynamic systems such as the information engine, which can be seen as a modern version of "Maxwell's Dæmon," whereby a feedback controller processes information gained by measurements in order to extract work. Here, we analyze a simple model of such an engine that uses feedback control based on measurements to obtain negative entropy production. We focus on the distribution and fluctuations of the information obtained by the feedback controller. Significantly, our model allows an analytic treatment for a two-state system with exact calculation of the large deviation rate function. These results suggest an approximate technique for larger systems, which is corroborated by simulation data.

Cluster-size entropy in the Axelrod model of social influence: Small-world networks and mass media

NASA Astrophysics Data System (ADS)

Gandica, Y.; Charmell, A.; Villegas-Febres, J.; Bonalde, I.

2011-10-01

We study the Axelrod's cultural adaptation model using the concept of cluster-size entropy Sc, which gives information on the variability of the cultural cluster size present in the system. Using networks of different topologies, from regular to random, we find that the critical point of the well-known nonequilibrium monocultural-multicultural (order-disorder) transition of the Axelrod model is given by the maximum of the Sc(q) distributions. The width of the cluster entropy distributions can be used to qualitatively determine whether the transition is first or second order. By scaling the cluster entropy distributions we were able to obtain a relationship between the critical cultural trait qc and the number F of cultural features in two-dimensional regular networks. We also analyze the effect of the mass media (external field) on social systems within the Axelrod model in a square network. We find a partially ordered phase whose largest cultural cluster is not aligned with the external field, in contrast with a recent suggestion that this type of phase cannot be formed in regular networks. We draw a q-B phase diagram for the Axelrod model in regular networks.

Entropy Methods For Univariate Distributions in Decision Analysis

NASA Astrophysics Data System (ADS)

Abbas, Ali E.

2003-03-01

One of the most important steps in decision analysis practice is the elicitation of the decision-maker's belief about an uncertainty of interest in the form of a representative probability distribution. However, the probability elicitation process is a task that involves many cognitive and motivational biases. Alternatively, the decision-maker may provide other information about the distribution of interest, such as its moments, and the maximum entropy method can be used to obtain a full distribution subject to the given moment constraints. In practice however, decision makers cannot readily provide moments for the distribution, and are much more comfortable providing information about the fractiles of the distribution of interest or bounds on its cumulative probabilities. In this paper we present a graphical method to determine the maximum entropy distribution between upper and lower probability bounds and provide an interpretation for the shape of the maximum entropy distribution subject to fractile constraints, (FMED). We also discuss the problems with the FMED in that it is discontinuous and flat over each fractile interval. We present a heuristic approximation to a distribution if in addition to its fractiles, we also know it is continuous and work through full examples to illustrate the approach.

Design of Novel Precipitate-Strengthened Al-Co-Cr-Fe-Nb-Ni High-Entropy Superalloys

NASA Astrophysics Data System (ADS)

Antonov, Stoichko; Detrois, Martin; Tin, Sammy

2018-01-01

A series of non-equiatomic Al-Co-Cr-Fe-Nb-Ni high-entropy alloys, with varying levels of Co, Nb and Fe, were investigated in an effort to obtain microstructures similar to conventional Ni-based superalloys. Elevated levels of Co were observed to significantly decrease the solvus temperature of the γ' precipitates. Both Nb and Co in excessive concentrations promoted the formation of Laves and NiAl phases that formed either during solidification and remained undissolved during homogenization or upon high-temperature aging. Lowering the content of Nb, Co, or Fe prevented the formation of the eutectic type Laves. In addition, lowering the Co content resulted in a higher number density and volume fraction of the γ' precipitates, while increasing the Fe content led to the destabilization of the γ' precipitates. Various aging treatments were performed which led to different size distributions of the strengthening phase. Results from the microstructural characterization and hardness property assessments of these high-entropy alloys were compared to a commercial, high-strength Ni-based superalloy RR1000. Potentially, precipitation-strengthened high-entropy alloys could find applications replacing Ni-based superalloys as structural materials in power generation applications.

Stability of ecological industry chain: an entropy model approach.

PubMed

Wang, Qingsong; Qiu, Shishou; Yuan, Xueliang; Zuo, Jian; Cao, Dayong; Hong, Jinglan; Zhang, Jian; Dong, Yong; Zheng, Ying

2016-07-01

A novel methodology is proposed in this study to examine the stability of ecological industry chain network based on entropy theory. This methodology is developed according to the associated dissipative structure characteristics, i.e., complexity, openness, and nonlinear. As defined in the methodology, network organization is the object while the main focus is the identification of core enterprises and core industry chains. It is proposed that the chain network should be established around the core enterprise while supplementation to the core industry chain helps to improve system stability, which is verified quantitatively. Relational entropy model can be used to identify core enterprise and core eco-industry chain. It could determine the core of the network organization and core eco-industry chain through the link form and direction of node enterprises. Similarly, the conductive mechanism of different node enterprises can be examined quantitatively despite the absence of key data. Structural entropy model can be employed to solve the problem of order degree for network organization. Results showed that the stability of the entire system could be enhanced by the supplemented chain around the core enterprise in eco-industry chain network organization. As a result, the sustainability of the entire system could be further improved.

Cluster-size entropy in the Axelrod model of social influence: small-world networks and mass media.

PubMed

Gandica, Y; Charmell, A; Villegas-Febres, J; Bonalde, I

2011-10-01

We study the Axelrod's cultural adaptation model using the concept of cluster-size entropy S(c), which gives information on the variability of the cultural cluster size present in the system. Using networks of different topologies, from regular to random, we find that the critical point of the well-known nonequilibrium monocultural-multicultural (order-disorder) transition of the Axelrod model is given by the maximum of the S(c)(q) distributions. The width of the cluster entropy distributions can be used to qualitatively determine whether the transition is first or second order. By scaling the cluster entropy distributions we were able to obtain a relationship between the critical cultural trait q(c) and the number F of cultural features in two-dimensional regular networks. We also analyze the effect of the mass media (external field) on social systems within the Axelrod model in a square network. We find a partially ordered phase whose largest cultural cluster is not aligned with the external field, in contrast with a recent suggestion that this type of phase cannot be formed in regular networks. We draw a q-B phase diagram for the Axelrod model in regular networks.

Evaluation of cluster expansions and correlated one-body properties of nuclei

NASA Astrophysics Data System (ADS)

Moustakidis, Ch. C.; Massen, S. E.; Panos, C. P.; Grypeos, M. E.; Antonov, A. N.

2001-07-01

Three different cluster expansions for the evaluation of correlated one-body properties of s-p and s-d shell nuclei are compared. Harmonic oscillator wave functions and Jastrow-type correlations are used, while analytical expressions are obtained for the charge form factor, density distribution, and momentum distribution by truncating the expansions and using a standard Jastrow correlation function f. The harmonic oscillator parameter b and the correlation parameter β have been determined by a least-squares fit to the experimental charge form factors in each case. The information entropy of nuclei in position space (Sr) and momentum space (Sk) according to the three methods are also calculated. It is found that the larger the entropy sum, S=Sr+Sk (the net information content of the system), the smaller the values of χ2. This indicates that maximal S is a criterion of the quality of a given nuclear model, according to the maximum entropy principle. Only two exceptions to this rule, out of many cases examined, were found. Finally an analytic expression for the so-called ``healing'' or ``wound'' integrals is derived with the function f considered, for any state of the relative two-nucleon motion, and their values in certain cases are computed and compared.

Development of "fragility" in relaxor ferroelectrics

NASA Astrophysics Data System (ADS)

Wang, Yi-zhen; Chen, Lan; Wang, Hai-yan; Frank Zhang, X.; Fu, Jun; Xiong, Xiao-min; Zhang, Jin-xiu

2014-02-01

Relaxor ferroelectrics (RFs), a special class of the disordered crystals or ceramics, exhibit a pronounced slowdown of their dynamics upon cooling as glass-forming liquids, called the "Super-Arrhenius (SA)" relaxation. Despite great progress in glass-forming liquids, the "fragility" property of the SA relaxation in RFs remains unclear so far. By measuring the temperature-dependent dielectric relaxation in the typical relaxor Pb(Mg1/3Nb2/3)O3-x%PbTiO3 (PMN - x%PT) with 0 ≤ x ≤ 20.0, we in-depth study the "fragility" properties of the SA relaxation in PMN - x%PT. Such fascinating issues as the mechanism of the "fragility" at an atomic scale, the roles of the systematic configurational entropy change and interaction among relaxing units (RUs, including polar nanoregions and free dipoles) and the relation between "fragility" and ferroelectric order are investigated. Our results show that both the "fragility" of the temperature-dependent SA relaxation and ferroelectric order in the PMN - x%PT systems investigated arise thermodynamically from the configurational-entropy loss due to the attractive interaction among RUs, and develops as a power law, possibly diverging at the finite critical temperature Tc. A reasonable physical scenario, based on our "configurational-entropy-loss" theory and Nowick's "stress-induced-ordering" theory, was proposed.

Prediction During Natural Language Comprehension.

PubMed

Willems, Roel M; Frank, Stefan L; Nijhof, Annabel D; Hagoort, Peter; van den Bosch, Antal

2016-06-01

The notion of prediction is studied in cognitive neuroscience with increasing intensity. We investigated the neural basis of 2 distinct aspects of word prediction, derived from information theory, during story comprehension. We assessed the effect of entropy of next-word probability distributions as well as surprisal A computational model determined entropy and surprisal for each word in 3 literary stories. Twenty-four healthy participants listened to the same 3 stories while their brain activation was measured using fMRI. Reversed speech fragments were presented as a control condition. Brain areas sensitive to entropy were left ventral premotor cortex, left middle frontal gyrus, right inferior frontal gyrus, left inferior parietal lobule, and left supplementary motor area. Areas sensitive to surprisal were left inferior temporal sulcus ("visual word form area"), bilateral superior temporal gyrus, right amygdala, bilateral anterior temporal poles, and right inferior frontal sulcus. We conclude that prediction during language comprehension can occur at several levels of processing, including at the level of word form. Our study exemplifies the power of combining computational linguistics with cognitive neuroscience, and additionally underlines the feasibility of studying continuous spoken language materials with fMRI. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Study of thermodynamic laws in f(R,T,R{sub μν}T{sup μν}) gravity

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

Sharif, M.; Zubair, M., E-mail: msharif.math@pu.edu.pk, E-mail: mzubairkk@gmail.com

2013-11-01

We study first and second laws of black hole thermodynamics at the apparent horizon of FRW spacetime in f(R,T,R{sub μν}T{sup μν}) gravity, where R, R{sub μν} are the Ricci scalar and Riemann tensor and T is the trace of the energy-momentum tensor T{sub μν}. We develop the Friedmann equations for any spatial curvature in this modified theory and show that these equations can be transformed to the form of Clausius relation T{sub h}S{sub eff} = δQ. Here T{sub h} is the horizon temperature, S{sub eff} is the entropy which contains contributions both from horizon entropy and additional entropy term introducedmore » due to the non-equilibrating description and δQ is the energy flux across the horizon. The generalized second law of thermodynamics is also established in a more comprehensive form and one can recover the corresponding results in Einstein, f(R) and f(R,T) gravities. We discuss GSLT in the locality of assumption that temperature of matter inside the horizon is similar to that of horizon. Finally, we consider particular models in this theory and generate constraints on the coupling parameter for the validity of GSLT.« less

Entropy, materials, and posterity

USGS Publications Warehouse

Cloud, P.

1977-01-01

Materials and energy are the interdependent feedstocks of economic systems, and thermodynamics is their moderator. It costs energy to transform the dispersed minerals of Earth's crust into ordered materials and structures. And it costs materials to collect and focus the energy to perform work - be it from solar, fossil fuel, nuclear, or other sources. The greater the dispersal of minerals sought, the more energy is required to collect them into ordered states. But available energy can be used once only. And the ordered materials of industrial economies become disordered with time. They may be partially reordered and recycled, but only at further costs in energy. Available energy everywhere degrades to bound states and order to disorder - for though entropy may be juggled it always increases. Yet industry is utterly dependent on low entropy states of matter and energy, while decreasing grades of ore require ever higher inputs of energy to convert them to metals, with ever increasing growth both of entropy and environmental hazard. Except as we may prize a thing for its intrinsic qualities - beauty, leisure, love, or gold - low-entropy is the only thing of real value. It is worth whatever the market will bear, and it becomes more valuable as entropy increases. It would be foolish of suppliers to sell it more cheaply or in larger amounts than their own enjoyment of life requires, whatever form it may take. For this reason, and because of physical constraints on the availability of all low-entropy states, the recent energy crises is only the first of a sequence of crises to be expected in energy and materials as long as current trends continue. The apportioning of low-entropy states in a modern industrial society is achieved more or less according to the theory of competitive markets. But the rational powers of this theory suffer as the world grows increasingly polarized into rich, over-industrialized nations with diminishing resource bases and poor, supplier nations with little industry. The theory also discounts posterity, the more so as population density and percapita rates of consumption continue to grow. A new social, economic, and ecologic norm that leads to population control, conservation, and an apportionment of low-entropy states across the generations is needed to assure to posterity the options that properly belong to it as an important but voiceless constituency of the collectivity we call mankind. ?? 1977 Ferdinand Enke Verlag Stuttgart.

High-entropy ejections from magnetized proto-neutron star winds: implications for heavy element nucleosynthesis

NASA Astrophysics Data System (ADS)

Thompson, Todd A.; ud-Doula, Asif

2018-06-01

Although initially thought to be promising for production of the r-process nuclei, standard models of neutrino-heated winds from proto-neutron stars (PNSs) do not reach the requisite neutron-to-seed ratio for production of the lanthanides and actinides. However, the abundance distribution created by the r-, rp-, or νp-processes in PNS winds depends sensitively on the entropy and dynamical expansion time-scale of the flow, which may be strongly affected by high magnetic fields. Here, we present results from magnetohydrodynamic simulations of non-rotating neutrino-heated PNS winds with strong dipole magnetic fields from 1014 to 1016 G, and assess their role in altering the conditions for nucleosynthesis. The strong field forms a closed zone and helmet streamer configuration at the equator, with episodic dynamical mass ejections in toroidal plasmoids. We find dramatically enhanced entropy in these regions and conditions favourable for third-peak r-process nucleosynthesis if the wind is neutron-rich. If instead the wind is proton-rich, the conditions will affect the abundances from the νp-process. We quantify the distribution of ejected matter in entropy and dynamical expansion time-scale, and the critical magnetic field strength required to affect the entropy. For B ≳1015 G, we find that ≳10-6 M⊙ and up to ˜10-5 M⊙ of high-entropy material is ejected per highly magnetized neutron star birth in the wind phase, providing a mechanism for prompt heavy element enrichment of the universe. Former binary companions identified within (magnetar-hosting) supernova remnants, the remnants themselves, and runaway stars may exhibit overabundances. We provide a comparison with a semi-analytic model of plasmoid eruption and discuss implications and extensions.

Statistical Analysis of Time-Series from Monitoring of Active Volcanic Vents

NASA Astrophysics Data System (ADS)

Lachowycz, S.; Cosma, I.; Pyle, D. M.; Mather, T. A.; Rodgers, M.; Varley, N. R.

2016-12-01

Despite recent advances in the collection and analysis of time-series from volcano monitoring, and the resulting insights into volcanic processes, challenges remain in forecasting and interpreting activity from near real-time analysis of monitoring data. Statistical methods have potential to characterise the underlying structure and facilitate intercomparison of these time-series, and so inform interpretation of volcanic activity. We explore the utility of multiple statistical techniques that could be widely applicable to monitoring data, including Shannon entropy and detrended fluctuation analysis, by their application to various data streams from volcanic vents during periods of temporally variable activity. Each technique reveals changes through time in the structure of some of the data that were not apparent from conventional analysis. For example, we calculate the Shannon entropy (a measure of the randomness of a signal) of time-series from the recent dome-forming eruptions of Volcán de Colima (Mexico) and Soufrière Hills (Montserrat). The entropy of real-time seismic measurements and the count rate of certain volcano-seismic event types from both volcanoes is found to be temporally variable, with these data generally having higher entropy during periods of lava effusion and/or larger explosions. In some instances, the entropy shifts prior to or coincident with changes in seismic or eruptive activity, some of which were not clearly recognised by real-time monitoring. Comparison with other statistics demonstrates the sensitivity of the entropy to the data distribution, but that it is distinct from conventional statistical measures such as coefficient of variation. We conclude that each analysis technique examined could provide valuable insights for interpretation of diverse monitoring time-series.

Investigating Neuromagnetic Brain Responses against Chromatic Flickering Stimuli by Wavelet Entropies

PubMed Central

Bhagat, Mayank; Bhushan, Chitresh; Saha, Goutam; Shimjo, Shinsuke; Watanabe, Katsumi; Bhattacharya, Joydeep

2009-01-01

Background Photosensitive epilepsy is a type of reflexive epilepsy triggered by various visual stimuli including colourful ones. Despite the ubiquitous presence of colorful displays, brain responses against different colour combinations are not properly studied. Methodology/Principal Findings Here, we studied the photosensitivity of the human brain against three types of chromatic flickering stimuli by recording neuromagnetic brain responses (magnetoencephalogram, MEG) from nine adult controls, an unmedicated patient, a medicated patient, and two controls age-matched with patients. Dynamical complexities of MEG signals were investigated by a family of wavelet entropies. Wavelet entropy is a newly proposed measure to characterize large scale brain responses, which quantifies the degree of order/disorder associated with a multi-frequency signal response. In particular, we found that as compared to the unmedicated patient, controls showed significantly larger wavelet entropy values. We also found that Renyi entropy is the most powerful feature for the participant classification. Finally, we also demonstrated the effect of combinational chromatic sensitivity on the underlying order/disorder in MEG signals. Conclusions/Significance Our results suggest that when perturbed by potentially epileptic-triggering stimulus, healthy human brain manages to maintain a non-deterministic, possibly nonlinear state, with high degree of disorder, but an epileptic brain represents a highly ordered state which making it prone to hyper-excitation. Further, certain colour combination was found to be more threatening than other combinations. PMID:19779630

Investigating neuromagnetic brain responses against chromatic flickering stimuli by wavelet entropies.

PubMed

Bhagat, Mayank; Bhushan, Chitresh; Saha, Goutam; Shimjo, Shinsuke; Watanabe, Katsumi; Bhattacharya, Joydeep

2009-09-25

Photosensitive epilepsy is a type of reflexive epilepsy triggered by various visual stimuli including colourful ones. Despite the ubiquitous presence of colorful displays, brain responses against different colour combinations are not properly studied. Here, we studied the photosensitivity of the human brain against three types of chromatic flickering stimuli by recording neuromagnetic brain responses (magnetoencephalogram, MEG) from nine adult controls, an unmedicated patient, a medicated patient, and two controls age-matched with patients. Dynamical complexities of MEG signals were investigated by a family of wavelet entropies. Wavelet entropy is a newly proposed measure to characterize large scale brain responses, which quantifies the degree of order/disorder associated with a multi-frequency signal response. In particular, we found that as compared to the unmedicated patient, controls showed significantly larger wavelet entropy values. We also found that Renyi entropy is the most powerful feature for the participant classification. Finally, we also demonstrated the effect of combinational chromatic sensitivity on the underlying order/disorder in MEG signals. Our results suggest that when perturbed by potentially epileptic-triggering stimulus, healthy human brain manages to maintain a non-deterministic, possibly nonlinear state, with high degree of disorder, but an epileptic brain represents a highly ordered state which making it prone to hyper-excitation. Further, certain colour combination was found to be more threatening than other combinations.

Altered Enthalpy-Entropy Compensation in Picomolar Transition State Analogues of Human Purine Nucleoside Phosphorylase†

PubMed Central

Edwards, Achelle A.; Mason, Jennifer M.; Clinch, Keith; Tyler, Peter C.; Evans, Gary B.; Schramm, Vern L.

2009-01-01

Human purine nucleoside phosphorylase (PNP) belongs to the trimeric class of PNPs and is essential for catabolism of deoxyguanosine. Genetic deficiency of PNP in humans causes a specific T-cell immune deficiency and transition state analogue inhibitors of PNP are in development for treatment of T-cell cancers and autoimmune disorders. Four generations of Immucillins have been developed, each of which contains inhibitors binding with picomolar affinity to human PNP. Full inhibition of PNP occurs upon binding to the first of three subunits and binding to subsequent sites occurs with negative cooperativity. In contrast, substrate analogue and product bind without cooperativity. Titrations of human PNP using isothermal calorimetery indicate that binding of a structurally rigid first-generation Immucillin (K d = 56 pM) is driven by large negative enthalpy values (ΔH = −21.2 kcal/mol) with a substantial entropic (-TΔS) penalty. The tightest-binding inhibitors (K d = 5 to 9 pM) have increased conformational flexibility. Despite their conformational freedom in solution, flexible inhibitors bind with high affinity because of reduced entropic penalties. Entropic penalties are proposed to arise from conformational freezing of the PNP·inhibitor complex with the entropy term dominated by protein dynamics. The conformationally flexible Immucillins reduce the system entropic penalty. Disrupting the ribosyl 5’-hydroxyl interaction of transition state analogues with PNP causes favorable entropy of binding. Tight binding of the seventeen Immucillins is characterized by large enthalpic contributions, emphasizing their similarity to the transition state. By introducing flexibility into the inhibitor structure, the enthalpy-entropy compensation pattern is altered to permit tighter binding. PMID:19425594

Deconfinement as an entropic self-destruction: A solution for the quarkonium suppression puzzle?

DOE PAGES

Kharzeev, Dmitri E.

2014-10-02

The entropic approach to dissociation of bound states immersed in strongly coupled systems is developed. In such systems, the excitations of the bound state are often delocalized and characterized by a large entropy, so that the bound state is strongly entangled with the rest of the statistical system. If this entropy S increases with the separation r between the constituents of the bound state, S=S(r), then the resulting entropic force F=T ∂S/∂r (T is temperature) can drive the dissociation process. As a specific example, we consider the case of heavy quarkonium in strongly coupled quark-gluon plasma, where lattice QCD indicatesmore » a large amount of entropy associated with the heavy quark pair at temperatures 0.9T c ≤ T ≤ 1.5T c (T c is the deconfinement temperature); this entropy S(r) grows with the interquark distance r. We argue that the entropic mechanism results in an anomalously strong quarkonium suppression in the temperature range near T c. This entropic self-destruction may thus explain why the experimentally measured quarkonium nuclear modification factor at RHIC (lower energy density) is smaller than at LHC (higher energy density), possibly resolving the “quarkonium suppression puzzle”—all of the previously known mechanisms of quarkonium dissociation operate more effectively at higher energy densities, and this contradicts the data. As a result, we find that near T c the entropic force leads to delocalization of the bound hadron states; we argue that this delocalization may be the mechanism underlying deconfinement.« less

Characterization of rarefaction waves in van der Waals fluids

NASA Astrophysics Data System (ADS)

Yuen, Albert; Barnard, John J.

2015-12-01

We calculate the isentropic evolution of an instantaneously heated foil, assuming a van der Waals equation of state with the Maxwell construction. The analysis by Yuen and Barnard [Phys. Rev. E 92, 033019 (2015), 10.1103/PhysRevE.92.033019] is extended for the particular case of three degrees of freedom. We assume heating to temperatures in the vicinity of the critical point. The self-similar profiles of the rarefaction waves describing the evolution of the foil display plateaus in density and temperature due to a phase transition from the single-phase to the two-phase regime. The hydrodynamic equations are expressed in a dimensionless form and the solutions form a set of universal curves, depending on a single parameter: the dimensionless initial entropy. We characterize the rarefaction waves by calculating how the plateau length, density, pressure, temperature, velocity, internal energy, and sound speed vary with dimensionless initial entropy.

Scale-invariant entropy-based theory for dynamic ordering

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

Mahulikar, Shripad P., E-mail: spm@iitmandi.ac.in, E-mail: spm@aero.iitb.ac.in; Department of Aerospace Engineering, Indian Institute of Technology Bombay, Mumbai 400076; Kumari, Priti

2014-09-01

Dynamically Ordered self-organized dissipative structure exists in various forms and at different scales. This investigation first introduces the concept of an isolated embedding system, which embeds an open system, e.g., dissipative structure and its mass and/or energy exchange with its surroundings. Thereafter, scale-invariant theoretical analysis is presented using thermodynamic principles for Order creation, existence, and destruction. The sustainability criterion for Order existence based on its structured mass and/or energy interactions with the surroundings is mathematically defined. This criterion forms the basis for the interrelationship of physical parameters during sustained existence of dynamic Order. It is shown that the sufficient conditionmore » for dynamic Order existence is approached if its sustainability criterion is met, i.e., its destruction path is blocked. This scale-invariant approach has the potential to unify the physical understanding of universal dynamic ordering based on entropy considerations.« less

MEBS, a software platform to evaluate large (meta)genomic collections according to their metabolic machinery: unraveling the sulfur cycle

PubMed Central

Zapata-Peñasco, Icoquih; Poot-Hernandez, Augusto Cesar; Eguiarte, Luis E

2017-01-01

Abstract The increasing number of metagenomic and genomic sequences has dramatically improved our understanding of microbial diversity, yet our ability to infer metabolic capabilities in such datasets remains challenging. We describe the Multigenomic Entropy Based Score pipeline (MEBS), a software platform designed to evaluate, compare, and infer complex metabolic pathways in large “omic” datasets, including entire biogeochemical cycles. MEBS is open source and available through https://github.com/eead-csic-compbio/metagenome_Pfam_score. To demonstrate its use, we modeled the sulfur cycle by exhaustively curating the molecular and ecological elements involved (compounds, genes, metabolic pathways, and microbial taxa). This information was reduced to a collection of 112 characteristic Pfam protein domains and a list of complete-sequenced sulfur genomes. Using the mathematical framework of relative entropy (H΄), we quantitatively measured the enrichment of these domains among sulfur genomes. The entropy of each domain was used both to build up a final score that indicates whether a (meta)genomic sample contains the metabolic machinery of interest and to propose marker domains in metagenomic sequences such as DsrC (PF04358). MEBS was benchmarked with a dataset of 2107 non-redundant microbial genomes from RefSeq and 935 metagenomes from MG-RAST. Its performance, reproducibility, and robustness were evaluated using several approaches, including random sampling, linear regression models, receiver operator characteristic plots, and the area under the curve metric (AUC). Our results support the broad applicability of this algorithm to accurately classify (AUC = 0.985) hard-to-culture genomes (e.g., Candidatus Desulforudis audaxviator), previously characterized ones, and metagenomic environments such as hydrothermal vents, or deep-sea sediment. Our benchmark indicates that an entropy-based score can capture the metabolic machinery of interest and can be used to efficiently classify large genomic and metagenomic datasets, including uncultivated/unexplored taxa. PMID:29069412

MEBS, a software platform to evaluate large (meta)genomic collections according to their metabolic machinery: unraveling the sulfur cycle.

PubMed

De Anda, Valerie; Zapata-Peñasco, Icoquih; Poot-Hernandez, Augusto Cesar; Eguiarte, Luis E; Contreras-Moreira, Bruno; Souza, Valeria

2017-11-01

The increasing number of metagenomic and genomic sequences has dramatically improved our understanding of microbial diversity, yet our ability to infer metabolic capabilities in such datasets remains challenging. We describe the Multigenomic Entropy Based Score pipeline (MEBS), a software platform designed to evaluate, compare, and infer complex metabolic pathways in large "omic" datasets, including entire biogeochemical cycles. MEBS is open source and available through https://github.com/eead-csic-compbio/metagenome_Pfam_score. To demonstrate its use, we modeled the sulfur cycle by exhaustively curating the molecular and ecological elements involved (compounds, genes, metabolic pathways, and microbial taxa). This information was reduced to a collection of 112 characteristic Pfam protein domains and a list of complete-sequenced sulfur genomes. Using the mathematical framework of relative entropy (H΄), we quantitatively measured the enrichment of these domains among sulfur genomes. The entropy of each domain was used both to build up a final score that indicates whether a (meta)genomic sample contains the metabolic machinery of interest and to propose marker domains in metagenomic sequences such as DsrC (PF04358). MEBS was benchmarked with a dataset of 2107 non-redundant microbial genomes from RefSeq and 935 metagenomes from MG-RAST. Its performance, reproducibility, and robustness were evaluated using several approaches, including random sampling, linear regression models, receiver operator characteristic plots, and the area under the curve metric (AUC). Our results support the broad applicability of this algorithm to accurately classify (AUC = 0.985) hard-to-culture genomes (e.g., Candidatus Desulforudis audaxviator), previously characterized ones, and metagenomic environments such as hydrothermal vents, or deep-sea sediment. Our benchmark indicates that an entropy-based score can capture the metabolic machinery of interest and can be used to efficiently classify large genomic and metagenomic datasets, including uncultivated/unexplored taxa. © The Author 2017. Published by Oxford University Press.

Self-Assembled Chiral Photonic Crystals from a Colloidal Helix Racemate.

PubMed

Lei, Qun-Li; Ni, Ran; Ma, Yu-Qiang

2018-06-20

Chiral crystals consisting of microhelices have many optical properties, while presently available fabrication processes limit their large-scale applications in photonic devices. Here, by using a simplified simulation method, we investigate a bottom-up self-assembly route to build up helical crystals from the smectic monolayer of a colloidal helix racemate. With increasing the density, the system undergoes an entropy-driven cocrystallization by forming crystals of various symmetries with different helical shapes. In particular, we identify two crystals of helices arranged in binary honeycomb and square lattices, which are essentially composed of two sets of opposite-handed chiral crystals. Photonic calculations show that these chiral structures can have large complete photonic band gaps. In addition, in the self-assembled chiral square crystal, we also find dual polarization band gaps that selectively forbid the propagation of circularly polarized light of a specific handedness along the helical axis direction. The self-assembly process in our proposed system is robust, suggesting possibilities of using chiral colloids to assemble photonic metamaterials.

Magnetocaloric effect in heavy rare-earth elements doped Fe-based bulk metallic glasses with tunable Curie temperature

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

Li, Jiawei; Huo, Juntao; Chang, Chuntao, E-mail: ctchang@nimte.ac.cn, E-mail: dujun@nimte.ac.cn

2014-08-14

The effects of heavy rare earth (RE) additions on the Curie temperature (T{sub C}) and magnetocaloric effect of the Fe-RE-B-Nb (RE = Gd, Dy and Ho) bulk metallic glasses were studied. The type of dopping RE element and its concentration can easily tune T{sub C} in a large temperature range of 120 K without significantly decreasing the magnetic entropy change (ΔS{sub M}) and refrigerant capacity (RC) of the alloys. The observed values of ΔS{sub M} and RC of these alloys compare favorably with those of recently reported Fe-based metallic glasses with enhanced RC compared to Gd{sub 5}Ge{sub 1.9}Si{sub 2}Fe{sub 0.1}. The tunable T{submore » C} and large glass-forming ability of these RE doped Fe-based bulk metallic glasses can be used in a wide temperature range with the final required shapes.« less

A unified data representation theory for network visualization, ordering and coarse-graining

PubMed Central

Kovács, István A.; Mizsei, Réka; Csermely, Péter

2015-01-01

Representation of large data sets became a key question of many scientific disciplines in the last decade. Several approaches for network visualization, data ordering and coarse-graining accomplished this goal. However, there was no underlying theoretical framework linking these problems. Here we show an elegant, information theoretic data representation approach as a unified solution of network visualization, data ordering and coarse-graining. The optimal representation is the hardest to distinguish from the original data matrix, measured by the relative entropy. The representation of network nodes as probability distributions provides an efficient visualization method and, in one dimension, an ordering of network nodes and edges. Coarse-grained representations of the input network enable both efficient data compression and hierarchical visualization to achieve high quality representations of larger data sets. Our unified data representation theory will help the analysis of extensive data sets, by revealing the large-scale structure of complex networks in a comprehensible form. PMID:26348923

Thermodynamics of water structural reorganization due to geometric confinement

NASA Astrophysics Data System (ADS)

Stroberg, Wylie; Lichter, Seth

2015-03-01

Models of aqueous solvation have successfully quantified the behavior of water near convex bodies. However, many important processes occurring in aqueous solution involve interactions between solutes and surfaces with complicated non-convex geometries. Examples include the folding of proteins, hydrophobic association of solutes, ligand-receptor binding, and water confined within nanotubes and pores. For these geometries, models for solvation of convex bodies fail to account for the added interactions associated with structural confinement. Due to water's propensity to form networks of hydrogen bonds, small alterations to the confining geometry can induce large structural rearrangement within the water. We perform systematic Monte Carlo simulations of water confined to cylindrical cavities of varying aspect ratio to investigate how small geometric changes to the confining geometry may cause large changes to the structure and thermodynamic state of water. Using the Wang-Landau algorithm, we obtain free energies, enthalpies, entropies, and heat capacities across a broad range of temperatures, and show how these quantities are influenced by the structural rearrangement of water molecules due to geometric perturbations.

Path-integral Monte Carlo method for Rényi entanglement entropies.

PubMed

Herdman, C M; Inglis, Stephen; Roy, P-N; Melko, R G; Del Maestro, A

2014-07-01

We introduce a quantum Monte Carlo algorithm to measure the Rényi entanglement entropies in systems of interacting bosons in the continuum. This approach is based on a path-integral ground state method that can be applied to interacting itinerant bosons in any spatial dimension with direct relevance to experimental systems of quantum fluids. We demonstrate how it may be used to compute spatial mode entanglement, particle partitioned entanglement, and the entanglement of particles, providing insights into quantum correlations generated by fluctuations, indistinguishability, and interactions. We present proof-of-principle calculations and benchmark against an exactly soluble model of interacting bosons in one spatial dimension. As this algorithm retains the fundamental polynomial scaling of quantum Monte Carlo when applied to sign-problem-free models, future applications should allow for the study of entanglement entropy in large-scale many-body systems of interacting bosons.

Entanglement and area law with a fractal boundary in a topologically ordered phase

NASA Astrophysics Data System (ADS)

Hamma, Alioscia; Lidar, Daniel A.; Severini, Simone

2010-01-01

Quantum systems with short-range interactions are known to respect an area law for the entanglement entropy: The von Neumann entropy S associated to a bipartition scales with the boundary p between the two parts. Here we study the case in which the boundary is a fractal. We consider the topologically ordered phase of the toric code with a magnetic field. When the field vanishes it is possible to analytically compute the entanglement entropy for both regular and fractal bipartitions (A,B) of the system and this yields an upper bound for the entire topological phase. When the A-B boundary is regular we have S/p=1 for large p. When the boundary is a fractal of the Hausdorff dimension D, we show that the entanglement between the two parts scales as S/p=γ⩽1/D, and γ depends on the fractal considered.

ATR applications of minimax entropy models of texture and shape

NASA Astrophysics Data System (ADS)

Zhu, Song-Chun; Yuille, Alan L.; Lanterman, Aaron D.

2001-10-01

Concepts from information theory have recently found favor in both the mainstream computer vision community and the military automatic target recognition community. In the computer vision literature, the principles of minimax entropy learning theory have been used to generate rich probabilitistic models of texture and shape. In addition, the method of types and large deviation theory has permitted the difficulty of various texture and shape recognition tasks to be characterized by 'order parameters' that determine how fundamentally vexing a task is, independent of the particular algorithm used. These information-theoretic techniques have been demonstrated using traditional visual imagery in applications such as simulating cheetah skin textures and such as finding roads in aerial imagery. We discuss their application to problems in the specific application domain of automatic target recognition using infrared imagery. We also review recent theoretical and algorithmic developments which permit learning minimax entropy texture models for infrared textures in reasonable timeframes.

Temperature and composition dependence of short-range order and entropy, and statistics of bond length: the semiconductor alloy (GaN)(1-x)(ZnO)(x).

PubMed

Liu, Jian; Pedroza, Luana S; Misch, Carissa; Fernández-Serra, Maria V; Allen, Philip B

2014-07-09

We present total energy and force calculations for the (GaN)1-x(ZnO)x alloy. Site-occupancy configurations are generated from Monte Carlo (MC) simulations, on the basis of a cluster expansion model proposed in a previous study. Local atomic coordinate relaxations of surprisingly large magnitude are found via density-functional calculations using a 432-atom periodic supercell, for three representative configurations at x = 0.5. These are used to generate bond-length distributions. The configurationally averaged composition- and temperature-dependent short-range order (SRO) parameters of the alloys are discussed. The entropy is approximated in terms of pair distribution statistics and thus related to SRO parameters. This approximate entropy is compared with accurate numerical values from MC simulations. An empirical model for the dependence of the bond length on the local chemical environments is proposed.

Origin of long lifetime of band-edge charge carriers in organic–inorganic lead iodide perovskites

PubMed Central

Chen, Tianran; Chen, Wei-Liang; Foley, Benjamin J.; Lee, Jooseop; Ruff, Jacob P. C.; Ko, J. Y. Peter; Brown, Craig M.; Harriger, Leland W.; Zhang, Depei; Park, Changwon; Yoon, Mina; Chang, Yu-Ming; Choi, Joshua J.; Lee, Seung-Hun

2017-01-01

Long carrier lifetime is what makes hybrid organic–inorganic perovskites high-performance photovoltaic materials. Several microscopic mechanisms behind the unusually long carrier lifetime have been proposed, such as formation of large polarons, Rashba effect, ferroelectric domains, and photon recycling. Here, we show that the screening of band-edge charge carriers by rotation of organic cation molecules can be a major contribution to the prolonged carrier lifetime. Our results reveal that the band-edge carrier lifetime increases when the system enters from a phase with lower rotational entropy to another phase with higher entropy. These results imply that the recombination of the photoexcited electrons and holes is suppressed by the screening, leading to the formation of polarons and thereby extending the lifetime. Thus, searching for organic–inorganic perovskites with high rotational entropy over a wide range of temperature may be a key to achieve superior solar cell performance. PMID:28673975

Origin of long lifetime of band-edge charge carriers in organic-inorganic lead iodide perovskites.

PubMed

Chen, Tianran; Chen, Wei-Liang; Foley, Benjamin J; Lee, Jooseop; Ruff, Jacob P C; Ko, J Y Peter; Brown, Craig M; Harriger, Leland W; Zhang, Depei; Park, Changwon; Yoon, Mina; Chang, Yu-Ming; Choi, Joshua J; Lee, Seung-Hun

2017-07-18

Long carrier lifetime is what makes hybrid organic-inorganic perovskites high-performance photovoltaic materials. Several microscopic mechanisms behind the unusually long carrier lifetime have been proposed, such as formation of large polarons, Rashba effect, ferroelectric domains, and photon recycling. Here, we show that the screening of band-edge charge carriers by rotation of organic cation molecules can be a major contribution to the prolonged carrier lifetime. Our results reveal that the band-edge carrier lifetime increases when the system enters from a phase with lower rotational entropy to another phase with higher entropy. These results imply that the recombination of the photoexcited electrons and holes is suppressed by the screening, leading to the formation of polarons and thereby extending the lifetime. Thus, searching for organic-inorganic perovskites with high rotational entropy over a wide range of temperature may be a key to achieve superior solar cell performance.

Maximum one-shot dissipated work from Rényi divergences

NASA Astrophysics Data System (ADS)

Yunger Halpern, Nicole; Garner, Andrew J. P.; Dahlsten, Oscar C. O.; Vedral, Vlatko

2018-05-01

Thermodynamics describes large-scale, slowly evolving systems. Two modern approaches generalize thermodynamics: fluctuation theorems, which concern finite-time nonequilibrium processes, and one-shot statistical mechanics, which concerns small scales and finite numbers of trials. Combining these approaches, we calculate a one-shot analog of the average dissipated work defined in fluctuation contexts: the cost of performing a protocol in finite time instead of quasistatically. The average dissipated work has been shown to be proportional to a relative entropy between phase-space densities, to a relative entropy between quantum states, and to a relative entropy between probability distributions over possible values of work. We derive one-shot analogs of all three equations, demonstrating that the order-infinity Rényi divergence is proportional to the maximum possible dissipated work in each case. These one-shot analogs of fluctuation-theorem results contribute to the unification of these two toolkits for small-scale, nonequilibrium statistical physics.

Maximum one-shot dissipated work from Rényi divergences.

PubMed

Yunger Halpern, Nicole; Garner, Andrew J P; Dahlsten, Oscar C O; Vedral, Vlatko

2018-05-01

Thermodynamics describes large-scale, slowly evolving systems. Two modern approaches generalize thermodynamics: fluctuation theorems, which concern finite-time nonequilibrium processes, and one-shot statistical mechanics, which concerns small scales and finite numbers of trials. Combining these approaches, we calculate a one-shot analog of the average dissipated work defined in fluctuation contexts: the cost of performing a protocol in finite time instead of quasistatically. The average dissipated work has been shown to be proportional to a relative entropy between phase-space densities, to a relative entropy between quantum states, and to a relative entropy between probability distributions over possible values of work. We derive one-shot analogs of all three equations, demonstrating that the order-infinity Rényi divergence is proportional to the maximum possible dissipated work in each case. These one-shot analogs of fluctuation-theorem results contribute to the unification of these two toolkits for small-scale, nonequilibrium statistical physics.

Scaling Theory of Entanglement at the Many-Body Localization Transition.

PubMed

Dumitrescu, Philipp T; Vasseur, Romain; Potter, Andrew C

2017-09-15

We study the universal properties of eigenstate entanglement entropy across the transition between many-body localized (MBL) and thermal phases. We develop an improved real space renormalization group approach that enables numerical simulation of large system sizes and systematic extrapolation to the infinite system size limit. For systems smaller than the correlation length, the average entanglement follows a subthermal volume law, whose coefficient is a universal scaling function. The full distribution of entanglement follows a universal scaling form, and exhibits a bimodal structure that produces universal subleading power-law corrections to the leading volume law. For systems larger than the correlation length, the short interval entanglement exhibits a discontinuous jump at the transition from fully thermal volume law on the thermal side, to pure area law on the MBL side.

Effect of slip-area scaling on the earthquake frequency-magnitude relationship

NASA Astrophysics Data System (ADS)

Senatorski, Piotr

2017-06-01

The earthquake frequency-magnitude relationship is considered in the maximum entropy principle (MEP) perspective. The MEP suggests sampling with constraints as a simple stochastic model of seismicity. The model is based on the von Neumann's acceptance-rejection method, with b-value as the parameter that breaks symmetry between small and large earthquakes. The Gutenberg-Richter law's b-value forms a link between earthquake statistics and physics. Dependence between b-value and the rupture area vs. slip scaling exponent is derived. The relationship enables us to explain observed ranges of b-values for different types of earthquakes. Specifically, different b-value ranges for tectonic and induced, hydraulic fracturing seismicity is explained in terms of their different triggering mechanisms: by the applied stress increase and fault strength reduction, respectively.

A Quantum Shuffling Game for Teaching Statistical Mechanics

ERIC Educational Resources Information Center

Black, P. J.; And Others

1971-01-01

A game simulating an Einstein model of a crystal producing a Boltzmann distribution. Computer-made films present the results with large distributions showing heat flow and some applications to entropy. (TS)

High-Entropy Metal Diborides: A New Class of High-Entropy Materials and a New Type of Ultrahigh Temperature Ceramics

NASA Astrophysics Data System (ADS)

Gild, Joshua; Zhang, Yuanyao; Harrington, Tyler; Jiang, Sicong; Hu, Tao; Quinn, Matthew C.; Mellor, William M.; Zhou, Naixie; Vecchio, Kenneth; Luo, Jian

2016-11-01

Seven equimolar, five-component, metal diborides were fabricated via high-energy ball milling and spark plasma sintering. Six of them, including (Hf0.2Zr0.2Ta0.2Nb0.2Ti0.2)B2, (Hf0.2Zr0.2Ta0.2Mo0.2Ti0.2)B2, (Hf0.2Zr0.2Mo0.2Nb0.2Ti0.2)B2, (Hf0.2Mo0.2Ta0.2Nb0.2Ti0.2)B2, (Mo0.2Zr0.2Ta0.2Nb0.2Ti0.2)B2, and (Hf0.2Zr0.2Ta0.2Cr0.2Ti0.2)B2, possess virtually one solid-solution boride phase of the hexagonal AlB2 structure. Revised Hume-Rothery size-difference factors are used to rationalize the formation of high-entropy solid solutions in these metal diborides. Greater than 92% of the theoretical densities have been generally achieved with largely uniform compositions from nanoscale to microscale. Aberration-corrected scanning transmission electron microscopy (AC STEM), with high-angle annular dark-field and annular bright-field (HAADF and ABF) imaging and nanoscale compositional mapping, has been conducted to confirm the formation of 2-D high-entropy metal layers, separated by rigid 2-D boron nets, without any detectable layered segregation along the c-axis. These materials represent a new type of ultra-high temperature ceramics (UHTCs) as well as a new class of high-entropy materials, which not only exemplify the first high-entropy non-oxide ceramics (borides) fabricated but also possess a unique non-cubic (hexagonal) and layered (quasi-2D) high-entropy crystal structure that markedly differs from all those reported in prior studies. Initial property assessments show that both the hardness and the oxidation resistance of these high-entropy metal diborides are generally higher/better than the average performances of five individual metal diborides made by identical fabrication processing.

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.

PubMed

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 ² of 0.6066.

Estimation of absolute solvent and solvation shell entropies via permutation reduction

NASA Astrophysics Data System (ADS)

Reinhard, Friedemann; Grubmüller, Helmut

2007-01-01

Despite its prominent contribution to the free energy of solvated macromolecules such as proteins or DNA, and although principally contained within molecular dynamics simulations, the entropy of the solvation shell is inaccessible to straightforward application of established entropy estimation methods. The complication is twofold. First, the configurational space density of such systems is too complex for a sufficiently accurate fit. Second, and in contrast to the internal macromolecular dynamics, the configurational space volume explored by the diffusive motion of the solvent molecules is too large to be exhaustively sampled by current simulation techniques. Here, we develop a method to overcome the second problem and to significantly alleviate the first one. We propose to exploit the permutation symmetry of the solvent by transforming the trajectory in a way that renders established estimation methods applicable, such as the quasiharmonic approximation or principal component analysis. Our permutation-reduced approach involves a combinatorial problem, which is solved through its equivalence with the linear assignment problem, for which O(N3) methods exist. From test simulations of dense Lennard-Jones gases, enhanced convergence and improved entropy estimates are obtained. Moreover, our approach renders diffusive systems accessible to improved fit functions.

Safety Assessment of Dangerous Goods Transport Enterprise Based on the Relative Entropy Aggregation in Group Decision Making Model

PubMed Central

Wu, Jun; Li, Chengbing; Huo, Yueying

2014-01-01

Safety of dangerous goods transport is directly related to the operation safety of dangerous goods transport enterprise. Aiming at the problem of the high accident rate and large harm in dangerous goods logistics transportation, this paper took the group decision making problem based on integration and coordination thought into a multiagent multiobjective group decision making problem; a secondary decision model was established and applied to the safety assessment of dangerous goods transport enterprise. First of all, we used dynamic multivalue background and entropy theory building the first level multiobjective decision model. Secondly, experts were to empower according to the principle of clustering analysis, and combining with the relative entropy theory to establish a secondary rally optimization model based on relative entropy in group decision making, and discuss the solution of the model. Then, after investigation and analysis, we establish the dangerous goods transport enterprise safety evaluation index system. Finally, case analysis to five dangerous goods transport enterprises in the Inner Mongolia Autonomous Region validates the feasibility and effectiveness of this model for dangerous goods transport enterprise recognition, which provides vital decision making basis for recognizing the dangerous goods transport enterprises. PMID:25477954

Entropy production rate as a criterion for inconsistency in decision theory

NASA Astrophysics Data System (ADS)

Dixit, Purushottam D.

2018-05-01

Individual and group decisions are complex, often involving choosing an apt alternative from a multitude of options. Evaluating pairwise comparisons breaks down such complex decision problems into tractable ones. Pairwise comparison matrices (PCMs) are regularly used to solve multiple-criteria decision-making problems, for example, using Saaty’s analytic hierarchy process (AHP) framework. However, there are two significant drawbacks of using PCMs. First, humans evaluate PCMs in an inconsistent manner. Second, not all entries of a large PCM can be reliably filled by human decision makers. We address these two issues by first establishing a novel connection between PCMs and time-irreversible Markov processes. Specifically, we show that every PCM induces a family of dissipative maximum path entropy random walks (MERW) over the set of alternatives. We show that only ‘consistent’ PCMs correspond to detailed balanced MERWs. We identify the non-equilibrium entropy production in the induced MERWs as a metric of inconsistency of the underlying PCMs. Notably, the entropy production satisfies all of the recently laid out criteria for reasonable consistency indices. We also propose an approach to use incompletely filled PCMs in AHP. Potential future avenues are discussed as well.

Heavy fields and gravity

NASA Astrophysics Data System (ADS)

Goon, Garrett

2017-01-01

We study the effects of heavy fields on 4D spacetimes with flat, de Sitter and anti-de Sitter asymptotics. At low energies, matter generates specific, calculable higher derivative corrections to the GR action which perturbatively alter the Schwarzschild-( A) dS family of solutions. The effects of massive scalars, Dirac spinors and gauge fields are each considered. The six-derivative operators they produce, such as ˜ R 3 terms, generate the leading corrections. The induced changes to horizon radii, Hawking temperatures and entropies are found. Modifications to the energy of large AdS black holes are derived by imposing the first law. An explicit demonstration of the replica trick is provided, as it is used to derive black hole and cosmological horizon entropies. Considering entropy bounds, it's found that scalars and fermions increase the entropy one can store inside a region bounded by a sphere of fixed size, but vectors lead to a decrease, oddly. We also demonstrate, however, that many of the corrections fall below the resolving power of the effective field theory and are therefore untrustworthy. Defining properties of black holes, such as the horizon area and Hawking temperature, prove to be remarkably robust against higher derivative gravitational corrections.

Safety assessment of dangerous goods transport enterprise based on the relative entropy aggregation in group decision making model.

PubMed

Wu, Jun; Li, Chengbing; Huo, Yueying

2014-01-01

Safety of dangerous goods transport is directly related to the operation safety of dangerous goods transport enterprise. Aiming at the problem of the high accident rate and large harm in dangerous goods logistics transportation, this paper took the group decision making problem based on integration and coordination thought into a multiagent multiobjective group decision making problem; a secondary decision model was established and applied to the safety assessment of dangerous goods transport enterprise. First of all, we used dynamic multivalue background and entropy theory building the first level multiobjective decision model. Secondly, experts were to empower according to the principle of clustering analysis, and combining with the relative entropy theory to establish a secondary rally optimization model based on relative entropy in group decision making, and discuss the solution of the model. Then, after investigation and analysis, we establish the dangerous goods transport enterprise safety evaluation index system. Finally, case analysis to five dangerous goods transport enterprises in the Inner Mongolia Autonomous Region validates the feasibility and effectiveness of this model for dangerous goods transport enterprise recognition, which provides vital decision making basis for recognizing the dangerous goods transport enterprises.

Coarse-graining errors and numerical optimization using a relative entropy framework.

PubMed

Chaimovich, Aviel; Shell, M Scott

2011-03-07

The ability to generate accurate coarse-grained models from reference fully atomic (or otherwise "first-principles") ones has become an important component in modeling the behavior of complex molecular systems with large length and time scales. We recently proposed a novel coarse-graining approach based upon variational minimization of a configuration-space functional called the relative entropy, S(rel), that measures the information lost upon coarse-graining. Here, we develop a broad theoretical framework for this methodology and numerical strategies for its use in practical coarse-graining settings. In particular, we show that the relative entropy offers tight control over the errors due to coarse-graining in arbitrary microscopic properties, and suggests a systematic approach to reducing them. We also describe fundamental connections between this optimization methodology and other coarse-graining strategies like inverse Monte Carlo, force matching, energy matching, and variational mean-field theory. We suggest several new numerical approaches to its minimization that provide new coarse-graining strategies. Finally, we demonstrate the application of these theoretical considerations and algorithms to a simple, instructive system and characterize convergence and errors within the relative entropy framework. © 2011 American Institute of Physics.

Third-order dissipative hydrodynamics from the entropy principle

NASA Astrophysics Data System (ADS)

El, Andrej; Xu, Zhe; Greiner, Carsten

2010-06-01

We review the entropy based derivation of third-order hydrodynamic equations and compare their solutions in one-dimensional boost-invariant geometry with calculations by the partonic cascade BAMPS. We demonstrate that Grad's approximation, which underlies the derivation of both Israel-Stewart and third-order equations, describes the transverse spectra from BAMPS with high accuracy. At the same time solutions of third-order equations are much closer to BAMPS results than solutions of Israel-Stewart equations. Introducing a resummation scheme for all higher-oder corrections to one-dimensional hydrodynamic equation we demonstrate the importance of higher-order terms if the Knudsen number is large.

Statistical physics inspired energy-efficient coded-modulation for optical communications.

PubMed

Djordjevic, Ivan B; Xu, Lei; Wang, Ting

2012-04-15

Because Shannon's entropy can be obtained by Stirling's approximation of thermodynamics entropy, the statistical physics energy minimization methods are directly applicable to the signal constellation design. We demonstrate that statistical physics inspired energy-efficient (EE) signal constellation designs, in combination with large-girth low-density parity-check (LDPC) codes, significantly outperform conventional LDPC-coded polarization-division multiplexed quadrature amplitude modulation schemes. We also describe an EE signal constellation design algorithm. Finally, we propose the discrete-time implementation of D-dimensional transceiver and corresponding EE polarization-division multiplexed system. © 2012 Optical Society of America

Is the liquid or the solid phase responsible for the low melting points of ionic liquids? Alkyl-chain-length dependence of thermodynamic properties of [C nmim][Tf 2N

NASA Astrophysics Data System (ADS)

Shimizu, Yoshitaka; Ohte, Yoko; Yamamura, Yasuhisa; Saito, Kazuya

2009-03-01

To establish the alkyl-chain-length dependences of thermodynamic properties of typical ionic liquids [C nmim][Tf 2N], the heat capacities of compounds with n = 2 and 18 were measured by adiabatic calorimetry. The comparison with other ionic liquids and typical molecular substances reveals that the low melting point of [C nmim][Tf 2N] with a short alkyl chain mainly originate in the large fusion entropy arising from the low entropy of the crystalline phase.

Microstructural Design for Improving Ductility of An Initially Brittle Refractory High Entropy Alloy.

PubMed

Soni, V; Senkov, O N; Gwalani, B; Miracle, D B; Banerjee, R

2018-06-11

Typically, refractory high-entropy alloys (RHEAs), comprising a two-phase ordered B2 + BCC microstructure, exhibit extraordinarily high yield strengths, but poor ductility at room temperature, limiting their engineering application. The poor ductility is attributed to the continuous matrix being the ordered B2 phase in these alloys. This paper presents a novel approach to microstructural engineering of RHEAs to form an "inverted" BCC + B2 microstructure with discrete B2 precipitates dispersed within a continuous BCC matrix, resulting in improved room temperature compressive ductility, while maintaining high yield strength at both room and elevated temperature.

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

Bialynicki-Birula, Iwo

Quantum mechanical uncertainty relations for the position and the momentum and for the angle and the angular momentum are expressed in the form of inequalities involving the Renyi entropies. These uncertainty relations hold not only for pure but also for mixed states. Analogous uncertainty relations are valid also for a pair of complementary observables (the analogs of x and p) in N-level systems. All these uncertainty relations become more attractive when expressed in terms of the symmetrized Renyi entropies. The mathematical proofs of all the inequalities discussed in this paper can be found in Phys. Rev. A 74, No. 5more » (2006); arXiv:quant-ph/0608116.« less

Some practical universal noiseless coding techniques

NASA Technical Reports Server (NTRS)

Rice, R. F.

1979-01-01

Some practical adaptive techniques for the efficient noiseless coding of a broad class of such data sources are developed and analyzed. Algorithms are designed for coding discrete memoryless sources which have a known symbol probability ordering but unknown probability values. A general applicability of these algorithms to solving practical problems is obtained because most real data sources can be simply transformed into this form by appropriate preprocessing. These algorithms have exhibited performance only slightly above all entropy values when applied to real data with stationary characteristics over the measurement span. Performance considerably under a measured average data entropy may be observed when data characteristics are changing over the measurement span.

Crystalline, Glassy and Polymeric Electrolytes:. Similarities and Differences in Ionic Transport Mechanisms

NASA Astrophysics Data System (ADS)

Souquet, Jean Louis

2006-06-01

Ionocovalent crystals or glasses as well as molten salts or salt polymer complexes are currently studied as electrolytes for high energy density batteries. Their large Red/Ox stability range results from their thermodynamic or kinetic characteristics. For all these electrolytes, charge carriers are the consequence of local deviations from electroneutrality, identified as point defects for ionic crystals or partial dissociation in disordered structures. The charge carriers formation derives from a similar activated process. The main difference comes from the migration process, which depends on the dynamic properties of the surrounding medium. When the structural relaxation time is large, an activated process, mainly enthalpic, prevails for charge carriers migration. It is the usual case for ionic crystals or glasses. In the liquid or overcooled liquid states, the structural relaxation time of the medium is shorter that the time required for the activated migration process to occur and a local reorganization of the medium vanishes the energy barrier and provides the free volume necessary to ionic migration. In that case, the migration is mainly an entropic process. The configurational entropy necessary to this process decreases with temperature and vanishes at the so called ideal glass transition temperature which can be estimated by extrapolation of the transport properties or of the thermodynamic characteristics of the medium. However, at the experiment time scale, this configurational entropy disappears at a somewhat higher temperature, the glass transition temperature at which the structural relaxation time corresponds to the measurement time. Some glass forming ionic melts studied in a large temperature scale, over and below the glass transition temperature, evidence the two, enthalpic and entropic, migration mechanisms, allowing the determination of the thermodynamic characteristics of the charge carriers formation and migration. Some recent results indicate that entropic process, associated to long scale deformations, may also exist in crystalline structures.

Effect of Sm substitution on magnetic and magnetocaloric properties of La0.7-xSmxBa0.3MnO3 (0 ≤ x ≤ 0.2) compounds

NASA Astrophysics Data System (ADS)

Modi, Anchit; Gaur, N. K.

2017-11-01

In the present paper we have studied the effect of Sm doping on the magnetic and magnetocaloric properties of La0.7-xSmxBa0.3MnO3 (0 ≤ x ≤ 0.2) compounds. These sample have been synthesized by conventional solid state reaction method. The analysis of synthesized samples by X-ray diffraction showed that the formation of single phase compositions and doping of La3+ by Sm3+ ion converted the chemical structure form rhombohedral (R-3C) to orthorhombic (Imma). The magnetic study measurement specified that the ferromagnetic double exchange interaction is weakened with increasing Sm content as a consequence of the curie temperature (Tc) shift in lower temperature from 340 K for x = 0, 290 K for x = 0.1 and 225 K for x = 0.2 compounds. Using the Banerjee's criterion plots, it is found that the phase transition for all samples in the second-order. All reported compounds exhibit a maximum and large magneto-caloric effect near the Curie temperature (Tc). The magnitude of the maximum magnetic entropy change is found to be decrease with increasing of Sm doping content i.e. 4.39 J/kg K for x = 0, 4.22 J/kg K for x = 0.1 and 2.48 J/kg K for x = 0.2 in applied field change of 5T. The trend of large entropy change and the convenient adjustment of the Curie temperature make these oxides useful for magnetic refrigeration in an extended high and low temperature even at near room temperature.

Maximisation Principles in Foodwebs and Daisyworlds

NASA Astrophysics Data System (ADS)

Ackland, G. J.; Gallagher, I. D.

2005-12-01

Using computer simulation we investigate whether the steady-state time averaged state of a self-organising system with many internal degrees of freedom can be described by optimising a single quantity. Our open systems follow evolutionary dynamics hence the conservation laws and energy-based state probabilities which underpin Hamiltonian dynamics do not apply. We find that these dynamics observe a novel optimality principle, that the system self-organises to a state which maximises the sustainable amount of replicating objects. We have studied a number of mathematical models of evolving replicating systems: daisyworlds[1], logistic map and generalized Lotka Volterra foodwebs[2]. Each is characterised by being (1) "open" - resources flow into and out of the system. (2) "self-regulating" - the inflow/outflow of resources is not fixed externally. (3) "evolving" - the increase in population at the next timestep depends on the population at the current timestep. These properties violate the assumptions made in deriving optimality principles such as free energy minimisation, maximum/mimimum entropy production etc., so it is unsurprising that they are not observed. The absence of a Hamiltonian for ecosystems is particularly problematic for coupled models of life and the environment - moreover there is ambiguity in defining an entropy for an ecosystem. By considering large and small species within the 2D daisyworld model we show that the appropriate measure comes from the interaction with the rest of the system, not the information theoretic entropy of the daisy field. We introduce evolution within the classic Lotka-Volterra model for interaction between species in an ecosystem. Generalisation to many species is straightforward, but the resulting network is usually unstable. By restricting the number of links between species it is possible to form a stable network by evolution - allowing some species to go extinct. This method can be used to generate arbitrarily large network, from which a treelike structure of trophic levels emerges, but typically the number of connection is much smaller than in real ecosystems. Here, we show that applying evolution to the strength of the links, rather than simply their existence, stabilises the entire network and generates a power-law distribution of link strengths. The network dynamics are chaotic, but as a whole tend towards maximising the use of resources. If the dynamics are linearised to remove the chaos, the scale-free link strengths also disappear. [1] Maximisation Principles and Daisyworld G.J. Ackland J.Theo.Bio. 227, 121, (2004) [2] Stabilization of large generalized Lotka-Volterra foodwebs by evolutionary feedback G.J. Ackland and I.D. Gallagher Phys Rev Lett 93 158701 2004

Parabolic replicator dynamics and the principle of minimum Tsallis information gain

PubMed Central

2013-01-01

Background Non-linear, parabolic (sub-exponential) and hyperbolic (super-exponential) models of prebiological evolution of molecular replicators have been proposed and extensively studied. The parabolic models appear to be the most realistic approximations of real-life replicator systems due primarily to product inhibition. Unlike the more traditional exponential models, the distribution of individual frequencies in an evolving parabolic population is not described by the Maximum Entropy (MaxEnt) Principle in its traditional form, whereby the distribution with the maximum Shannon entropy is chosen among all the distributions that are possible under the given constraints. We sought to identify a more general form of the MaxEnt principle that would be applicable to parabolic growth. Results We consider a model of a population that reproduces according to the parabolic growth law and show that the frequencies of individuals in the population minimize the Tsallis relative entropy (non-additive information gain) at each time moment. Next, we consider a model of a parabolically growing population that maintains a constant total size and provide an “implicit” solution for this system. We show that in this case, the frequencies of the individuals in the population also minimize the Tsallis information gain at each moment of the ‘internal time” of the population. Conclusions The results of this analysis show that the general MaxEnt principle is the underlying law for the evolution of a broad class of replicator systems including not only exponential but also parabolic and hyperbolic systems. The choice of the appropriate entropy (information) function depends on the growth dynamics of a particular class of systems. The Tsallis entropy is non-additive for independent subsystems, i.e. the information on the subsystems is insufficient to describe the system as a whole. In the context of prebiotic evolution, this “non-reductionist” nature of parabolic replicator systems might reflect the importance of group selection and competition between ensembles of cooperating replicators. Reviewers This article was reviewed by Viswanadham Sridhara (nominated by Claus Wilke), Puushottam Dixit (nominated by Sergei Maslov), and Nick Grishin. For the complete reviews, see the Reviewers’ Reports section. PMID:23937956

Discontinuous Galerkin finite element method for the nonlinear hyperbolic problems with entropy-based artificial viscosity stabilization

NASA Astrophysics Data System (ADS)

Zingan, Valentin Nikolaevich

This work develops a discontinuous Galerkin finite element discretization of non- linear hyperbolic conservation equations with efficient and robust high order stabilization built on an entropy-based artificial viscosity approximation. The solutions of equations are represented by elementwise polynomials of an arbitrary degree p > 0 which are continuous within each element but discontinuous on the boundaries. The discretization of equations in time is done by means of high order explicit Runge-Kutta methods identified with respective Butcher tableaux. To stabilize a numerical solution in the vicinity of shock waves and simultaneously preserve the smooth parts from smearing, we add some reasonable amount of artificial viscosity in accordance with the physical principle of entropy production in the interior of shock waves. The viscosity coefficient is proportional to the local size of the residual of an entropy equation and is bounded from above by the first-order artificial viscosity defined by a local wave speed. Since the residual of an entropy equation is supposed to be vanishingly small in smooth regions (of the order of the Local Truncation Error) and arbitrarily large in shocks, the entropy viscosity is almost zero everywhere except the shocks, where it reaches the first-order upper bound. One- and two-dimensional benchmark test cases are presented for nonlinear hyperbolic scalar conservation laws and the system of compressible Euler equations. These tests demonstrate the satisfactory stability properties of the method and optimal convergence rates as well. All numerical solutions to the test problems agree well with the reference solutions found in the literature. We conclude that the new method developed in the present work is a valuable alternative to currently existing techniques of viscous stabilization.

Complexity of cardiovascular rhythms during head-up tilt test by entropy of patterns.

PubMed

Wejer, Dorota; Graff, Beata; Makowiec, Danuta; Budrejko, Szymon; Struzik, Zbigniew R

2017-05-01

The head-up tilt (HUT) test, which provokes transient dynamical alterations in the regulation of cardiovascular system, provides insights into complex organization of this system. Based on signals with heart period intervals (RR-intervals) and/or systolic blood pressure (SBP), differences in the cardiovascular regulation between vasovagal patients (VVS) and the healthy people group (CG) are investigated. Short-term relations among signal data represented symbolically by three-beat patterns allow to qualify and quantify the complexity of the cardiovascular regulation by Shannon entropy. Four types of patterns: permutation, ordinal, deterministic and dynamical, are used, and different resolutions of signal values in the the symbolization are applied in order to verify how entropy of patterns depends on a way in which values of signals are preprocessed. At rest, in the physiologically important signal resolution ranges, independently of the type of patterns used in estimates, the complexity of SBP signals in VVS is different from the complexity found in CG. Entropy of VVS is higher than CG what could be interpreted as substantial presence of noisy ingredients in SBP of VVS. After tilting this relation switches. Entropy of CG occurs significantly higher than VVS for SBP signals. In the case of RR-intervals and large resolutions, the complexity after the tilt becomes reduced when compared to the complexity of RR-intervals at rest for both groups. However, in the case of VVS patients this reduction is significantly stronger than in CG. Our observations about opposite switches in entropy between CG and VVS might support a hypothesis that baroreflex in VVS affects stronger the heart rate because of the inefficient regulation (possibly impaired local vascular tone alternations) of the blood pressure.

Critical behaviour and filed dependence of magnetic entropy change in K-doped manganites Pr0.8Na0.2-xKxMnO3 (x = 0.10 and 0.15)

NASA Astrophysics Data System (ADS)

Ben Khlifa, H.; M'nassri, R.; Tarhouni, S.; Regaieg, Y.; Cheikhrouhou-Koubaa, W.; Chniba-Boudjada, N.; Cheikhrouhou, A.

2018-01-01

The orthorhombic Pr0.8Na0.2-xKxMnO3 (x = 0.10 and 0.15) manganites are prepared by using the solid state reaction at high temperatures. The critical exponents (β, γ, δ) are investigated through various techniques such as modified Arrott plot, Kouvel-Fisher method and critical isotherm analysis based on the data of the magnetic measurements recorded around the Curie temperature. The critical exponents are derived from the magnetization data using the Kouvel-Fisher method, are found to be β = 0.32(4) and γ = 1.29(2) at TC 123 K for x = 0.10 and β = 0.31(1) and γ = 1.25(2) at TC 133 K for x = 0.15. The critical exponent values obtained for both samples are comparable to the values predicted by the 3D-Ising model, and have also been verified by the scaling equation of state. Such results demonstrate the existence of ferromagnetic short-range order in our materials. The magnetic entropy changes of polycrystalline samples with a second-order phase transition are investigated. A large magnetic entropy change deduced from isothermal magnetization curves, is observed in our samples with a peak centered on their respective Curie temperatures (TC). The field dependence of the magnetic entropy changes are analyzed, which show power law dependence ΔSmax ≈ a(μ0 H) n at transition temperature. The values of n obey to the Curie Weiss law above the transition temperature. It is shown that for the investigated materials, the magnetic entropy change follow a master curve behaviour. The rescaled magnetic entropy change curves for different applied fields collapse onto a single curve for both samples.

2D lattice model of a lipid bilayer: Microscopic derivation and thermodynamic exploration

NASA Astrophysics Data System (ADS)

Hakobyan, Davit; Heuer, Andreas

2017-02-01

Based on all-atom Molecular Dynamics (MD) simulations of a lipid bilayer we present a systematic mapping on a 2D lattice model. Keeping the lipid type and the chain order parameter as key variables we derive a free energy functional, containing the enthalpic interaction of adjacent lipids as well as the tail entropy. The functional form of both functions is explicitly determined for saturated and polyunsaturated lipids. By studying the lattice model via Monte Carlo simulations it is possible to reproduce the temperature dependence of the distribution of order parameters of the pure lipids, including the prediction of the gel transition. Furthermore, application to a mixture of saturated and polyunsaturated lipids yields the correct phase separation behavior at lower temperatures with a simulation time reduced by approximately 7 orders of magnitude as compared to the corresponding MD simulations. Even the time-dependence of the de-mixing is reproduced on a semi-quantitative level. Due to the generality of the approach we envisage a large number of further applications, ranging from modeling larger sets of lipids, sterols, and solvent proteins to predicting nucleation barriers for the melting of lipids. Particularly, from the properties of the 2D lattice model one can directly read off the enthalpy and entropy change of the 1,2-dipalmitoyl-sn-glycero-3-phosphocholine gel-to-liquid transition in excellent agreement with experimental and MD results.

Large magnetic entropy change and adiabatic temperature rise of a Gd{sub 55}Al{sub 20}Co{sub 20}Ni{sub 5} bulk metallic glass

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

Xia, L., E-mail: xialei@shu.edu.cn; Department of Industrial and Systems Engineering, The Hong Kong Polytechnic University, Hung Hom; Tang, M. B.

2014-06-14

Gd{sub 55}Al{sub 20}Co{sub 20}Ni{sub 5} bulk metallic glass (BMG) was synthesized by minor Ni substitution for Co in the Gd{sub 55}Al{sub 20}Co{sub 25} BMG in which excellent glass forming ability (GFA) and magneto-caloric effect were reported previously. The Gd{sub 55}Al{sub 20}Ni{sub 20}Co{sub 5} amorphous rod has a similar GFA to the Gd{sub 55}Al{sub 20}Co{sub 25} BMG but exhibits better magnetic properties. The peak value of magnetic entropy change (−ΔS{sub m}{sup peak}) of the Gd{sub 55}Al{sub 20}Co{sub 20}Ni{sub 5} BMG is 9.8 Jkg{sup −1} K{sup −1}. The field dependence of −ΔS{sub m}{sup peak} follows a −ΔS{sub m}{sup peak}∝H{sup 0.85} relationship. Themore » adiabatic temperature rise of the rod is 4.74 K under 5 T and is larger than of other BMGs previously reported. The improved magnetic properties were supposed to be induced by the enhanced interaction between 4f electron in the rare-earth and 3d electron in the transition metal elements by means of a minor Ni substitution for Co.« less

Using Weighted Entropy to Rank Chemicals in Quantitative High Throughput Screening Experiments

PubMed Central

Shockley, Keith R.

2014-01-01

Quantitative high throughput screening (qHTS) experiments can simultaneously produce concentration-response profiles for thousands of chemicals. In a typical qHTS study, a large chemical library is subjected to a primary screen in order to identify candidate hits for secondary screening, validation studies or prediction modeling. Different algorithms, usually based on the Hill equation logistic model, have been used to classify compounds as active or inactive (or inconclusive). However, observed concentration-response activity relationships may not adequately fit a sigmoidal curve. Furthermore, it is unclear how to prioritize chemicals for follow-up studies given the large uncertainties that often accompany parameter estimates from nonlinear models. Weighted Shannon entropy can address these concerns by ranking compounds according to profile-specific statistics derived from estimates of the probability mass distribution of response at the tested concentration levels. This strategy can be used to rank all tested chemicals in the absence of a pre-specified model structure or the approach can complement existing activity call algorithms by ranking the returned candidate hits. The weighted entropy approach was evaluated here using data simulated from the Hill equation model. The procedure was then applied to a chemical genomics profiling data set interrogating compounds for androgen receptor agonist activity. PMID:24056003

Thermodynamics of the Coma Cluster Outskirts

NASA Astrophysics Data System (ADS)

Simionescu, A.; Werner, N.; Urban, O.; Allen, S. W.; Fabian, A. C.; Mantz, A.; Matsushita, K.; Nulsen, P. E. J.; Sanders, J. S.; Sasaki, T.; Sato, T.; Takei, Y.; Walker, S. A.

2013-09-01

We present results from a large mosaic of Suzaku observations of the Coma Cluster, the nearest and X-ray brightest hot (~8 keV), dynamically active, non-cool core system, focusing on the thermodynamic properties of the intracluster medium on large scales. For azimuths not aligned with an infalling subcluster toward the southwest, our measured temperature and X-ray brightness profiles exhibit broadly consistent radial trends, with the temperature decreasing from about 8.5 keV at the cluster center to about 2 keV at a radius of 2 Mpc, which is the edge of our detection limit. The southwest merger significantly boosts the surface brightness, allowing us to detect X-ray emission out to ~2.2 Mpc along this direction. Apart from the southwestern infalling subcluster, the surface brightness profiles show multiple edges around radii of 30-40 arcmin. The azimuthally averaged temperature profile, as well as the deprojected density and pressure profiles, all show a sharp drop consistent with an outwardly-propagating shock front located at 40 arcmin, corresponding to the outermost edge of the giant radio halo observed at 352 MHz with the Westerbork Synthesis Radio Telescope. The shock front may be powering this radio emission. A clear entropy excess inside of r 500 reflects the violent merging events linked with these morphological features. Beyond r 500, the entropy profiles of the Coma Cluster along the relatively relaxed directions are consistent with the power-law behavior expected from simple models of gravitational large-scale structure formation. The pressure is also in agreement at these radii with the expected values measured from Sunyaev-Zel'dovich data from the Planck satellite. However, due to the large uncertainties associated with the Coma Cluster measurements, we cannot yet exclude an entropy flattening in this system consistent with that seen in more relaxed cool core clusters.

Reconstruction of calmodulin single-molecule FRET states, dye interactions, and CaMKII peptide binding by MultiNest and classic maximum entropy

NASA Astrophysics Data System (ADS)

DeVore, Matthew S.; Gull, Stephen F.; Johnson, Carey K.

2013-08-01

We analyzed single molecule FRET burst measurements using Bayesian nested sampling. The MultiNest algorithm produces accurate FRET efficiency distributions from single-molecule data. FRET efficiency distributions recovered by MultiNest and classic maximum entropy are compared for simulated data and for calmodulin labeled at residues 44 and 117. MultiNest compares favorably with maximum entropy analysis for simulated data, judged by the Bayesian evidence. FRET efficiency distributions recovered for calmodulin labeled with two different FRET dye pairs depended on the dye pair and changed upon Ca2+ binding. We also looked at the FRET efficiency distributions of calmodulin bound to the calcium/calmodulin dependent protein kinase II (CaMKII) binding domain. For both dye pairs, the FRET efficiency distribution collapsed to a single peak in the case of calmodulin bound to the CaMKII peptide. These measurements strongly suggest that consideration of dye-protein interactions is crucial in forming an accurate picture of protein conformations from FRET data.

Reconstruction of Calmodulin Single-Molecule FRET States, Dye-Interactions, and CaMKII Peptide Binding by MultiNest and Classic Maximum Entropy

PubMed Central

DeVore, Matthew S.; Gull, Stephen F.; Johnson, Carey K.

2013-01-01

We analyze single molecule FRET burst measurements using Bayesian nested sampling. The MultiNest algorithm produces accurate FRET efficiency distributions from single-molecule data. FRET efficiency distributions recovered by MultiNest and classic maximum entropy are compared for simulated data and for calmodulin labeled at residues 44 and 117. MultiNest compares favorably with maximum entropy analysis for simulated data, judged by the Bayesian evidence. FRET efficiency distributions recovered for calmodulin labeled with two different FRET dye pairs depended on the dye pair and changed upon Ca2+ binding. We also looked at the FRET efficiency distributions of calmodulin bound to the calcium/calmodulin dependent protein kinase II (CaMKII) binding domain. For both dye pairs, the FRET efficiency distribution collapsed to a single peak in the case of calmodulin bound to the CaMKII peptide. These measurements strongly suggest that consideration of dye-protein interactions is crucial in forming an accurate picture of protein conformations from FRET data. PMID:24223465

Spectral simplicity of apparent complexity. II. Exact complexities and complexity spectra

NASA Astrophysics Data System (ADS)

Riechers, Paul M.; Crutchfield, James P.

2018-03-01

The meromorphic functional calculus developed in Part I overcomes the nondiagonalizability of linear operators that arises often in the temporal evolution of complex systems and is generic to the metadynamics of predicting their behavior. Using the resulting spectral decomposition, we derive closed-form expressions for correlation functions, finite-length Shannon entropy-rate approximates, asymptotic entropy rate, excess entropy, transient information, transient and asymptotic state uncertainties, and synchronization information of stochastic processes generated by finite-state hidden Markov models. This introduces analytical tractability to investigating information processing in discrete-event stochastic processes, symbolic dynamics, and chaotic dynamical systems. Comparisons reveal mathematical similarities between complexity measures originally thought to capture distinct informational and computational properties. We also introduce a new kind of spectral analysis via coronal spectrograms and the frequency-dependent spectra of past-future mutual information. We analyze a number of examples to illustrate the methods, emphasizing processes with multivariate dependencies beyond pairwise correlation. This includes spectral decomposition calculations for one representative example in full detail.

Competition between conceptual relations affects compound recognition: the role of entropy.

PubMed

Schmidtke, Daniel; Kuperman, Victor; Gagné, Christina L; Spalding, Thomas L

2016-04-01

Previous research has suggested that the conceptual representation of a compound is based on a relational structure linking the compound's constituents. Existing accounts of the visual recognition of modifier-head or noun-noun compounds posit that the process involves the selection of a relational structure out of a set of competing relational structures associated with the same compound. In this article, we employ the information-theoretic metric of entropy to gauge relational competition and investigate its effect on the visual identification of established English compounds. The data from two lexical decision megastudies indicates that greater entropy (i.e., increased competition) in a set of conceptual relations associated with a compound is associated with longer lexical decision latencies. This finding indicates that there exists competition between potential meanings associated with the same complex word form. We provide empirical support for conceptual composition during compound word processing in a model that incorporates the effect of the integration of co-activated and competing relational information.

Detecting Genetic Interactions for Quantitative Traits Using m-Spacing Entropy Measure

PubMed Central

Yee, Jaeyong; Kwon, Min-Seok; Park, Taesung; Park, Mira

2015-01-01

A number of statistical methods for detecting gene-gene interactions have been developed in genetic association studies with binary traits. However, many phenotype measures are intrinsically quantitative and categorizing continuous traits may not always be straightforward and meaningful. Association of gene-gene interactions with an observed distribution of such phenotypes needs to be investigated directly without categorization. Information gain based on entropy measure has previously been successful in identifying genetic associations with binary traits. We extend the usefulness of this information gain by proposing a nonparametric evaluation method of conditional entropy of a quantitative phenotype associated with a given genotype. Hence, the information gain can be obtained for any phenotype distribution. Because any functional form, such as Gaussian, is not assumed for the entire distribution of a trait or a given genotype, this method is expected to be robust enough to be applied to any phenotypic association data. Here, we show its use to successfully identify the main effect, as well as the genetic interactions, associated with a quantitative trait. PMID:26339620

Generalized entropy production fluctuation theorems for quantum systems

NASA Astrophysics Data System (ADS)

Rana, Shubhashis; Lahiri, Sourabh; Jayannavar, A. M.

2013-02-01

Based on trajectory dependent path probability formalism in state space, we derive generalized entropy production fluctuation relations for a quantum system in the presence of measurement and feedback. We have obtained these results for three different cases: (i) the system is evolving in isolation from its surroundings; (ii) the system being weakly coupled to a heat bath; and (iii) system in contact with reservoir using quantum Crooks fluctuation theorem. In case (iii), we build on the treatment carried out in [H. T. Quan and H. Dong, arxiv/cond-mat: 0812.4955], where a quantum trajectory has been defined as a sequence of alternating work and heat steps. The obtained entropy production fluctuation theorems retain the same form as in the classical case. The inequality of second law of thermodynamics gets modified in the presence of information. These fluctuation theorems are robust against intermediate measurements of any observable performed with respect to von Neumann projective measurements as well as weak or positive operator valued measurements.

Thermodynamics of Terrestrial Evolution

PubMed Central

Kirkaldy, J. S.

1965-01-01

The causal element of biological evolution and development can be understood in terms of a potential function which is generalized from the variational principles of irreversible thermodynamics. This potential function is approximated by the rate of entropy production in a configuration space which admits of macroscopic excursions by fluctuation and regression as well as microscopic ones. Analogously to Onsager's dissipation function, the potential takes the form of a saddle surface in this configuration space. The path of evolution following from an initial high dissipation state within the fixed constraint provided by the invariant energy flux from the sun tends toward the stable saddle point by a series of spontaneous regressions which lower the entropy production rate and by an alternating series of spontaneous fluctuations which introduce new internal constraints and lead to a higher entropy production rate. The potential thus rationalizes the system's observed tendency toward “chemical imperialism” (high dissipation) while simultaneously accommodating the development of “dynamic efficiency” and complication (low dissipation). PMID:5884019

Reconstruction of Calmodulin Single-Molecule FRET States, Dye-Interactions, and CaMKII Peptide Binding by MultiNest and Classic Maximum Entropy.

PubMed

Devore, Matthew S; Gull, Stephen F; Johnson, Carey K

2013-08-30

We analyze single molecule FRET burst measurements using Bayesian nested sampling. The MultiNest algorithm produces accurate FRET efficiency distributions from single-molecule data. FRET efficiency distributions recovered by MultiNest and classic maximum entropy are compared for simulated data and for calmodulin labeled at residues 44 and 117. MultiNest compares favorably with maximum entropy analysis for simulated data, judged by the Bayesian evidence. FRET efficiency distributions recovered for calmodulin labeled with two different FRET dye pairs depended on the dye pair and changed upon Ca 2+ binding. We also looked at the FRET efficiency distributions of calmodulin bound to the calcium/calmodulin dependent protein kinase II (CaMKII) binding domain. For both dye pairs, the FRET efficiency distribution collapsed to a single peak in the case of calmodulin bound to the CaMKII peptide. These measurements strongly suggest that consideration of dye-protein interactions is crucial in forming an accurate picture of protein conformations from FRET data.

Discontinuous Galerkin Methods for NonLinear Differential Systems

NASA Technical Reports Server (NTRS)

Barth, Timothy; Mansour, Nagi (Technical Monitor)

2001-01-01

This talk considers simplified finite element discretization techniques for first-order systems of conservation laws equipped with a convex (entropy) extension. Using newly developed techniques in entropy symmetrization theory, simplified forms of the discontinuous Galerkin (DG) finite element method have been developed and analyzed. The use of symmetrization variables yields numerical schemes which inherit global entropy stability properties of the PDE (partial differential equation) system. Central to the development of the simplified DG methods is the Eigenvalue Scaling Theorem which characterizes right symmetrizers of an arbitrary first-order hyperbolic system in terms of scaled eigenvectors of the corresponding flux Jacobian matrices. A constructive proof is provided for the Eigenvalue Scaling Theorem with detailed consideration given to the Euler equations of gas dynamics and extended conservation law systems derivable as moments of the Boltzmann equation. Using results from kinetic Boltzmann moment closure theory, we then derive and prove energy stability for several approximate DG fluxes which have practical and theoretical merit.

Detailed Investigation of Core-Shell Precipitates in a Cu-Containing High Entropy Alloy

NASA Astrophysics Data System (ADS)

Alam, T.; Gwalani, B.; Viswanathan, G.; Fraser, H.; Banerjee, R.

2018-05-01

Due to the competing influences of configurational entropy and enthalpy of mixing, in recent years, secondary (including intermetallic) phases have been reported in many high entropy alloy (HEA) systems. These secondary phases offer great potential in terms of strengthening the HEA beyond the solid solution strengthening effects, and as such are of great interest in regards to alloy design for engineering applications. The present research investigates novel nano-scale core-shell precipitates forming within the disordered bcc matrix phase of an Al2CrCuFeNi2 HEA, utilizing complementary high-resolution microscopy techniques of atom probe tomography (APT) and transmission electron microscopy (TEM). The size, morphology, and local chemistry of these core-shell precipitates was measured by APT, and the composition was further corroborated by high-resolution scanning transmission electron microscopy-energy dispersive spectroscopy in an aberration-corrected TEM. Furthermore, high-resolution TEM imaging of the core-shell structure indicates that the Cu-rich core exhibits a bcc crystal structure.

The Cross-Entropy Based Multi-Filter Ensemble Method for Gene Selection.

PubMed

Sun, Yingqiang; Lu, Chengbo; Li, Xiaobo

2018-05-17

The gene expression profile has the characteristics of a high dimension, low sample, and continuous type, and it is a great challenge to use gene expression profile data for the classification of tumor samples. This paper proposes a cross-entropy based multi-filter ensemble (CEMFE) method for microarray data classification. Firstly, multiple filters are used to select the microarray data in order to obtain a plurality of the pre-selected feature subsets with a different classification ability. The top N genes with the highest rank of each subset are integrated so as to form a new data set. Secondly, the cross-entropy algorithm is used to remove the redundant data in the data set. Finally, the wrapper method, which is based on forward feature selection, is used to select the best feature subset. The experimental results show that the proposed method is more efficient than other gene selection methods and that it can achieve a higher classification accuracy under fewer characteristic genes.

Relations between work and entropy production for general information-driven, finite-state engines

NASA Astrophysics Data System (ADS)

Merhav, Neri

2017-02-01

We consider a system model of a general finite-state machine (ratchet) that simultaneously interacts with three kinds of reservoirs: a heat reservoir, a work reservoir, and an information reservoir, the latter being taken to be a running digital tape whose symbols interact sequentially with the machine. As has been shown in earlier work, this finite-state machine can act as a demon (with memory), which creates a net flow of energy from the heat reservoir into the work reservoir (thus extracting useful work) at the price of increasing the entropy of the information reservoir. Under very few assumptions, we propose a simple derivation of a family of inequalities that relate the work extraction with the entropy production. These inequalities can be seen as either upper bounds on the extractable work or as lower bounds on the entropy production, depending on the point of view. Many of these bounds are relatively easy to calculate and they are tight in the sense that equality can be approached arbitrarily closely. In their basic forms, these inequalities are applicable to any finite number of cycles (and not only asymptotically), and for a general input information sequence (possibly correlated), which is not necessarily assumed even stationary. Several known results are obtained as special cases.

Thermodynamics of complex structures formed between single-stranded DNA oligomers and the KH domains of the far upstream element binding protein

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

Chakraborty, Kaushik; Sinha, Sudipta Kumar; Bandyopadhyay, Sanjoy, E-mail: sanjoy@chem.iitkgp.ernet.in

The noncovalent interaction between protein and DNA is responsible for regulating the genetic activities in living organisms. The most critical issue in this problem is to understand the underlying driving force for the formation and stability of the complex. To address this issue, we have performed atomistic molecular dynamics simulations of two DNA binding K homology (KH) domains (KH3 and KH4) of the far upstream element binding protein (FBP) complexed with two single-stranded DNA (ss-DNA) oligomers in aqueous media. Attempts have been made to calculate the individual components of the net entropy change for the complexation process by adopting suitablemore » statistical mechanical approaches. Our calculations reveal that translational, rotational, and configurational entropy changes of the protein and the DNA components have unfavourable contributions for this protein-DNA association process and such entropy lost is compensated by the entropy gained due to the release of hydration layer water molecules. The free energy change corresponding to the association process has also been calculated using the Free Energy Perturbation (FEP) method. The free energy gain associated with the KH4–DNA complex formation has been found to be noticeably higher than that involving the formation of the KH3–DNA complex.« less

On the pH Dependence of the Potential of Maximum Entropy of Ir(111) Electrodes.

PubMed

Ganassin, Alberto; Sebastián, Paula; Climent, Víctor; Schuhmann, Wolfgang; Bandarenka, Aliaksandr S; Feliu, Juan

2017-04-28

Studies over the entropy of components forming the electrode/electrolyte interface can give fundamental insights into the properties of electrified interphases. In particular, the potential where the entropy of formation of the double layer is maximal (potential of maximum entropy, PME) is an important parameter for the characterization of electrochemical systems. Indeed, this parameter determines the majority of electrode processes. In this work, we determine PMEs for Ir(111) electrodes. The latter currently play an important role to understand electrocatalysis for energy provision; and at the same time, iridium is one of the most stable metals against corrosion. For the experiments, we used a combination of the laser induced potential transient to determine the PME, and CO charge-displacement to determine the potentials of zero total charge, (E PZTC ). Both PME and E PZTC were assessed for perchlorate solutions in the pH range from 1 to 4. Surprisingly, we found that those are located in the potential region where the adsorption of hydrogen and hydroxyl species takes place, respectively. The PMEs demonstrated a shift by ~30 mV per a pH unit (in the RHE scale). Connections between the PME and electrocatalytic properties of the electrode surface are discussed.

Diffusion reordering kinetics in lattice-gas systems: Time evolution of configurational entropy and internal energy

NASA Astrophysics Data System (ADS)

Weinketz, Sieghard

1998-07-01

The reordering kinetics of a diffusion lattice-gas system of adsorbates with nearest- and next-nearest-neighbor interactions on a square lattice is studied within a dynamic Monte Carlo simulation, as it evolves towards the equilibrium from a given initial configuration, at a constant temperature. The diffusion kinetics proceeds through adsorbate hoppings to empty nearest-neighboring sites (Kawasaki dynamics). The Monte Carlo procedure allows a ``real'' time definition from the local transition rates, and the configurational entropy and internal energy can be obtained from the lattice configuration at any instant t by counting the local clusters and using the C2 approximation of the cluster variation method. These state functions are then used in their nonequilibrium form as a direct measure of reordering along the time. Different reordering processes are analyzed within this approach, presenting a rich variety of behaviors. It can also be shown that the time derivative of entropy (times temperature) is always equal to or lower than the time derivative of energy, and that the reordering path is always strongly dependent on the initial order, presenting in some cases an ``invariance'' of the entropy function to the magnitude of the interactions as far as the final order is unaltered.

Multi-Scale Low-Entropy Method for Optimizing the Processing Parameters during Automated Fiber Placement

PubMed Central

Han, Zhenyu; Sun, Shouzheng; Fu, Hongya; Fu, Yunzhong

2017-01-01

Automated fiber placement (AFP) process includes a variety of energy forms and multi-scale effects. This contribution proposes a novel multi-scale low-entropy method aiming at optimizing processing parameters in an AFP process, where multi-scale effect, energy consumption, energy utilization efficiency and mechanical properties of micro-system could be taken into account synthetically. Taking a carbon fiber/epoxy prepreg as an example, mechanical properties of macro–meso–scale are obtained by Finite Element Method (FEM). A multi-scale energy transfer model is then established to input the macroscopic results into the microscopic system as its boundary condition, which can communicate with different scales. Furthermore, microscopic characteristics, mainly micro-scale adsorption energy, diffusion coefficient entropy–enthalpy values, are calculated under different processing parameters based on molecular dynamics method. Low-entropy region is then obtained in terms of the interrelation among entropy–enthalpy values, microscopic mechanical properties (interface adsorbability and matrix fluidity) and processing parameters to guarantee better fluidity, stronger adsorption, lower energy consumption and higher energy quality collaboratively. Finally, nine groups of experiments are carried out to verify the validity of the simulation results. The results show that the low-entropy optimization method can reduce void content effectively, and further improve the mechanical properties of laminates. PMID:28869520

Holographic Rényi entropy in AdS3/LCFT2 correspondence

NASA Astrophysics Data System (ADS)

Chen, Bin; Song, Feng-yan; Zhang, Jia-ju

2014-03-01

The recent study in AdS3/CFT2 correspondence shows that the tree level contribution and 1-loop correction of holographic Rényi entanglement entropy (HRE) exactly match the direct CFT computation in the large central charge limit. This allows the Rényi entanglement entropy to be a new window to study the AdS/CFT correspondence. In this paper we generalize the study of Rényi entanglement entropy in pure AdS3 gravity to the massive gravity theories at the critical points. For the cosmological topological massive gravity (CTMG), the dual conformal field theory (CFT) could be a chiral conformal field theory or a logarithmic conformal field theory (LCFT), depending on the asymptotic boundary conditions imposed. In both cases, by studying the short interval expansion of the Rényi entanglement entropy of two disjoint intervals with small cross ratio x, we find that the classical and 1-loop HRE are in exact match with the CFT results, up to order x 6. To this order, the difference between the massless graviton and logarithmic mode can be seen clearly. Moreover, for the cosmological new massive gravity (CNMG) at critical point, which could be dual to a logarithmic CFT as well, we find the similar agreement in the CNMG/LCFT correspondence. Furthermore we read the 2-loop correction of graviton and logarithmic mode to HRE from CFT computation. It has distinct feature from the one in pure AdS3 gravity.

Developing cross entropy genetic algorithm for solving Two-Dimensional Loading Heterogeneous Fleet Vehicle Routing Problem (2L-HFVRP)

NASA Astrophysics Data System (ADS)

Paramestha, D. L.; Santosa, B.

2018-04-01

Two-dimensional Loading Heterogeneous Fleet Vehicle Routing Problem (2L-HFVRP) is a combination of Heterogeneous Fleet VRP and a packing problem well-known as Two-Dimensional Bin Packing Problem (BPP). 2L-HFVRP is a Heterogeneous Fleet VRP in which these costumer demands are formed by a set of two-dimensional rectangular weighted item. These demands must be served by a heterogeneous fleet of vehicles with a fix and variable cost from the depot. The objective function 2L-HFVRP is to minimize the total transportation cost. All formed routes must be consistent with the capacity and loading process of the vehicle. Sequential and unrestricted scenarios are considered in this paper. We propose a metaheuristic which is a combination of the Genetic Algorithm (GA) and the Cross Entropy (CE) named Cross Entropy Genetic Algorithm (CEGA) to solve the 2L-HFVRP. The mutation concept on GA is used to speed up the algorithm CE to find the optimal solution. The mutation mechanism was based on local improvement (2-opt, 1-1 Exchange, and 1-0 Exchange). The probability transition matrix mechanism on CE is used to avoid getting stuck in the local optimum. The effectiveness of CEGA was tested on benchmark instance based 2L-HFVRP. The result of experiments shows a competitive result compared with the other algorithm.

Disposable, Autonomic, Energy-Converting Ion Channel Sensor Materials

DTIC Science & Technology

2018-07-02

variant forms well-defined pores _____________________________ 26 4.2. Another pore-forming peptide, Ceratotoxin A, displays alamethicin-like activity ...bilayer recordings to examine the activity of these compounds on the single-pore level. We plan to use modified CtxA for targeted cell killing...strongly dependent on entropy of activation . Tethering is one strategy towards achieving this goal. A manuscript regarding this work is currently in

Massive star formation by accretion. I. Disc accretion

NASA Astrophysics Data System (ADS)

Haemmerlé, L.; Eggenberger, P.; Meynet, G.; Maeder, A.; Charbonnel, C.

2016-01-01

Context. Massive stars likely form by accretion and the evolutionary track of an accreting forming star corresponds to what is called the birthline in the Hertzsprung-Russell (HR) diagram. The shape of this birthline is quite sensitive to the evolution of the entropy in the accreting star. Aims: We first study the reasons why some birthlines published in past years present different behaviours for a given accretion rate. We then revisit the question of the accretion rate, which allows us to understand the distribution of the observed pre-main-sequence (pre-MS) stars in the HR diagram. Finally, we identify the conditions needed to obtain a large inflation of the star along its pre-MS evolution that may push the birthline towards the Hayashi line in the upper part of the HR diagram. Methods: We present new pre-MS models including accretion at various rates and for different initial structures of the accreting core. We compare them with previously published equivalent models. From the observed upper envelope of pre-MS stars in the HR diagram, we deduce the accretion law that best matches the accretion history of most of the intermediate-mass stars. Results: In the numerical computation of the time derivative of the entropy, some treatment leads to an artificial loss of entropy and thus reduces the inflation that the accreting star undergoes along the birthline. In the case of cold disc accretion, the existence of a significant swelling during the accretion phase, which leads to radii ≳ 100 R⊙ and brings the star back to the red part of the HR diagram, depends sensitively on the initial conditions. For an accretion rate of 10-3M⊙ yr-1, only models starting from a core with a significant radiative region evolve back to the red part of the HR diagram. We also obtain that, in order to reproduce the observed upper envelope of pre-MS stars in the HR diagram with an accretion law deduced from the observed mass outflows in ultra-compact HII regions, the fraction of the mass that is accreted onto the star should represent a decreasing fraction of the mass outflows when the mass of the accreting object increases. In other words, the accretion efficiency (mass effectively accreted onto the star with respect to the total in falling matter) decreases when the mass of the star increases.

Whole-Lesion Apparent Diffusion Coefficient-Based Entropy-Related Parameters for Characterizing Cervical Cancers: Initial Findings.

PubMed

Guan, Yue; Li, Weifeng; Jiang, Zhuoran; Chen, Ying; Liu, Song; He, Jian; Zhou, Zhengyang; Ge, Yun

2016-12-01

This study aimed to develop whole-lesion apparent diffusion coefficient (ADC)-based entropy-related parameters of cervical cancer to preliminarily assess intratumoral heterogeneity of this lesion in comparison to adjacent normal cervical tissues. A total of 51 women (mean age, 49 years) with cervical cancers confirmed by biopsy underwent 3-T pelvic diffusion-weighted magnetic resonance imaging with b values of 0 and 800 s/mm 2 prospectively. ADC-based entropy-related parameters including first-order entropy and second-order entropies were derived from the whole tumor volume as well as adjacent normal cervical tissues. Intraclass correlation coefficient, Wilcoxon test with Bonferroni correction, Kruskal-Wallis test, and receiver operating characteristic curve were used for statistical analysis. All the parameters showed excellent interobserver agreement (all intraclass correlation coefficients  > 0.900). Entropy, entropy(H) 0 , entropy(H) 45 , entropy(H) 90 , entropy(H) 135 , and entropy(H) mean were significantly higher, whereas entropy(H) range and entropy(H) std were significantly lower in cervical cancers compared to adjacent normal cervical tissues (all P <.0001). Kruskal-Wallis test showed that there were no significant differences among the values of various second-order entropies including entropy(H) 0, entropy(H) 45 , entropy(H) 90 , entropy(H) 135 , and entropy(H) mean. All second-order entropies had larger area under the receiver operating characteristic curve than first-order entropy in differentiating cervical cancers from adjacent normal cervical tissues. Further, entropy(H) 45 , entropy(H) 90 , entropy(H) 135 , and entropy(H) mean had the same largest area under the receiver operating characteristic curve of 0.867. Whole-lesion ADC-based entropy-related parameters of cervical cancers were developed successfully, which showed initial potential in characterizing intratumoral heterogeneity in comparison to adjacent normal cervical tissues. Copyright © 2016 The Association of University Radiologists. Published by Elsevier Inc. All rights reserved.

Simulation of self-assembly of polyzwitterions into vesicles

DOE PAGES

Mahalik, Jyoti P.; Muthukumar, Murugappan

2016-08-19

Using the Langevin dynamics method and a coarse-grained model, we have researched the formation of vesicles by hydrophobic polymers consisting of periodically placed zwitterion side groups in dilute salt-free aqueous solutions. The zwitterions, being permanent charge dipoles, provide long-range electrostatic correlations which are interfered by the conformational entropy of the polymer. Our simulations are geared towards gaining conceptual understanding in these correlated dipolar systems, where theoretical calculations are at present formidable. A competition between hydrophobic interactions and dipole-dipole interactions leads to a series of self-assembled structures. As the spacing d between the successive zwitterion side groups decreases, single chains undergomore » globule → disk → worm-like structures. We have calculated the Flory-Huggins χ parameter for these systems in terms of d and monitored the radius of gyration, hydrodynamic radius, spatial correlations among hydrophobic and dipole monomers, and dipole-dipole orientational correlation functions. During the subsequent stages of self-assembly, these structures lead to larger globules and vesicles as d is decreased up to a threshold value, below which no large scale morphology forms. Finally the vesicles form via a polynucleation mechanism whereby disk-like structures form first, followed by their subsequent merger.« less