On the ρ ∗ scaling of intrinsic rotation in C-Mod plasmas with edge transport barriers

NASA Astrophysics Data System (ADS)

Rice, J. E.; Hughes, J. W.; Diamond, P. H.; Cao, N.; Chilenski, M. A.; Hubbard, A. E.; Irby, J. H.; Kosuga, Y.; Lin, Y.; Metcalf, I. W.; Reinke, M. L.; Tolman, E. A.; Victora, M. M.; Wolfe, S. M.; Wukitch, S. J.

2017-11-01

Changes in the core intrinsic toroidal rotation velocity following L- to H- and L- to I-mode transitions have been investigated in Alcator C-Mod tokamak plasmas. The magnitude of the co-current rotation increments is found to increase with the pedestal temperature gradient and q95 , and to decrease with toroidal magnetic field. These results are captured quantitatively by a model of fluctuation entropy balance which gives the Mach number Mi \\cong ρ _*/2 L_s/LT ∼ \

Measurement of entropy generation within bypass transitional flow

NASA Astrophysics Data System (ADS)

Skifton, Richard; Budwig, Ralph; McEligot, Donald; Crepeau, John

2012-11-01

A flat plate made from quartz was submersed in the Idaho National Laboratory's Matched Index of Refraction (MIR) flow facility. PIV was utilized to capture spatial vectors maps at near wall locations with five to ten points within the viscous sublayer. Entropy generation was calculated directly from measured velocity fluctuation derivatives. Two flows were studied: a zero pressure gradient and an adverse pressure gradient (β = -0.039). The free stream turbulence intensity to drive bypass transition ranged between 3% (near trailing edge) and 8% (near leading edge). The pointwise entropy generation rate will be utilized as a design parameter to systematically reduce losses. As a second observation, the pointwise entropy can be shown to predict the onset of transitional flow. This research was partially supported by the DOE EPSCOR program, grant DE-SC0004751 and by the Idaho National Laboratory. Center for Advanced Energy Studies.

Thermodynamic behavior and enhanced magnetocaloric effect in a frustrated spin-1/2 Ising-Heisenberg triangular tube

NASA Astrophysics Data System (ADS)

Alécio, Raphael Cavalcante; Strečka, Jozef; Lyra, Marcelo L.

2018-04-01

The thermodynamic behavior of an Ising-Heisenberg triangular tube with Heisenberg intra-rung and Ising inter-rung interactions is exactly obtained in an external magnetic field within the framework of the transfer-matrix method. We report rigorous results for the temperature dependence of the magnetization, entropy, pair correlations and specific heat, as well as typical iso-entropic curves. The discontinuous field-driven ground-state phase transitions are reflected in some anomalous thermodynamic behavior as for instance a striking low-temperature peak of the specific heat and an enhanced magnetocaloric effect. It is demonstrated that the intermediate magnetization plateaus shrink in and the relevant sharp edges associated with the magnetization jump round off upon increasing temperature.

On the dispute between Boltzmann and Gibbs entropy

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

Buonsante, Pierfrancesco; Franzosi, Roberto, E-mail: roberto.franzosi@ino.it; Smerzi, Augusto

2016-12-15

The validity of the concept of negative temperature has been recently challenged by arguing that the Boltzmann entropy (that allows negative temperatures) is inconsistent from a mathematical and statistical point of view, whereas the Gibbs entropy (that does not admit negative temperatures) provides the correct definition for the microcanonical entropy. Here we prove that the Boltzmann entropy is thermodynamically and mathematically consistent. Analytical results on two systems supporting negative temperatures illustrate the scenario we propose. In addition we numerically study a lattice system to show that negative temperature equilibrium states are accessible and obey standard statistical mechanics prediction.

Introduction of High Throughput Magnetic Resonance T2-Weighted Image Texture Analysis for WHO Grade 2 and 3 Gliomas.

PubMed

Kinoshita, Manabu; Sakai, Mio; Arita, Hideyuki; Shofuda, Tomoko; Chiba, Yasuyoshi; Kagawa, Naoki; Watanabe, Yoshiyuki; Hashimoto, Naoya; Fujimoto, Yasunori; Yoshimine, Toshiki; Nakanishi, Katsuyuki; Kanemura, Yonehiro

2016-01-01

Reports have suggested that tumor textures presented on T2-weighted images correlate with the genetic status of glioma. Therefore, development of an image analyzing framework that is capable of objective and high throughput image texture analysis for large scale image data collection is needed. The current study aimed to address the development of such a framework by introducing two novel parameters for image textures on T2-weighted images, i.e., Shannon entropy and Prewitt filtering. Twenty-two WHO grade 2 and 28 grade 3 glioma patients were collected whose pre-surgical MRI and IDH1 mutation status were available. Heterogeneous lesions showed statistically higher Shannon entropy than homogenous lesions (p = 0.006) and ROC curve analysis proved that Shannon entropy on T2WI was a reliable indicator for discrimination of homogenous and heterogeneous lesions (p = 0.015, AUC = 0.73). Lesions with well-defined borders exhibited statistically higher Edge mean and Edge median values using Prewitt filtering than those with vague lesion borders (p = 0.0003 and p = 0.0005 respectively). ROC curve analysis also proved that both Edge mean and median values were promising indicators for discrimination of lesions with vague and well defined borders and both Edge mean and median values performed in a comparable manner (p = 0.0002, AUC = 0.81 and p < 0.0001, AUC = 0.83, respectively). Finally, IDH1 wild type gliomas showed statistically lower Shannon entropy on T2WI than IDH1 mutated gliomas (p = 0.007) but no difference was observed between IDH1 wild type and mutated gliomas in Edge median values using Prewitt filtering. The current study introduced two image metrics that reflect lesion texture described on T2WI. These two metrics were validated by readings of a neuro-radiologist who was blinded to the results. This observation will facilitate further use of this technique in future large scale image analysis of glioma.

Radiative entropy generation in a gray absorbing, emitting, and scattering planar medium at radiative equilibrium

NASA Astrophysics Data System (ADS)

Sadeghi, Pegah; Safavinejad, Ali

2017-11-01

Radiative entropy generation through a gray absorbing, emitting, and scattering planar medium at radiative equilibrium with diffuse-gray walls is investigated. The radiative transfer equation and radiative entropy generation equations are solved using discrete ordinates method. Components of the radiative entropy generation are considered for two different boundary conditions: two walls are at a prescribed temperature and mixed boundary conditions, which one wall is at a prescribed temperature and the other is at a prescribed heat flux. The effect of wall emissivities, optical thickness, single scattering albedo, and anisotropic-scattering factor on the entropy generation is attentively investigated. The results reveal that entropy generation in the system mainly arises from irreversible radiative transfer at wall with lower temperature. Total entropy generation rate for the system with prescribed temperature at walls remarkably increases as wall emissivity increases; conversely, for system with mixed boundary conditions, total entropy generation rate slightly decreases. Furthermore, as the optical thickness increases, total entropy generation rate remarkably decreases for the system with prescribed temperature at walls; nevertheless, for the system with mixed boundary conditions, total entropy generation rate increases. The variation of single scattering albedo does not considerably affect total entropy generation rate. This parametric analysis demonstrates that the optical thickness and wall emissivities have a significant effect on the entropy generation in the system at radiative equilibrium. Considering the parameters affecting radiative entropy generation significantly, provides an opportunity to optimally design or increase overall performance and efficiency by applying entropy minimization techniques for the systems at radiative equilibrium.

Thermodynamic characterization of networks using graph polynomials

NASA Astrophysics Data System (ADS)

Ye, Cheng; Comin, César H.; Peron, Thomas K. DM.; Silva, Filipi N.; Rodrigues, Francisco A.; Costa, Luciano da F.; Torsello, Andrea; Hancock, Edwin R.

2015-09-01

In this paper, we present a method for characterizing the evolution of time-varying complex networks by adopting a thermodynamic representation of network structure computed from a polynomial (or algebraic) characterization of graph structure. Commencing from a representation of graph structure based on a characteristic polynomial computed from the normalized Laplacian matrix, we show how the polynomial is linked to the Boltzmann partition function of a network. This allows us to compute a number of thermodynamic quantities for the network, including the average energy and entropy. Assuming that the system does not change volume, we can also compute the temperature, defined as the rate of change of entropy with energy. All three thermodynamic variables can be approximated using low-order Taylor series that can be computed using the traces of powers of the Laplacian matrix, avoiding explicit computation of the normalized Laplacian spectrum. These polynomial approximations allow a smoothed representation of the evolution of networks to be constructed in the thermodynamic space spanned by entropy, energy, and temperature. We show how these thermodynamic variables can be computed in terms of simple network characteristics, e.g., the total number of nodes and node degree statistics for nodes connected by edges. We apply the resulting thermodynamic characterization to real-world time-varying networks representing complex systems in the financial and biological domains. The study demonstrates that the method provides an efficient tool for detecting abrupt changes and characterizing different stages in network evolution.

Magnetization and isothermal magnetic entropy change of a mixed spin-1 and spin-2 Heisenberg superlattice

NASA Astrophysics Data System (ADS)

Xu, Ping; Du, An

2017-09-01

A superlattice composed of spin-1 and spin-2 with ABAB … structure was described with Heisenberg model. The magnetizations and magnetic entropy changes under different magnetic fields were calculated by the Green's function method. The magnetization compensation phenomenon could be observed by altering the intralayer exchange interactions and the single-ion anisotropies of spins. Along with the temperature increasing, the system in the absence of magnetization compensation shows normal magnetic entropy change and displays a peak near the critical temperature, and yet the system with magnetization compensation shows normal magnetic entropy change near the compensation temperature but inverse magnetic entropy change near the critical temperature. Finally, we illustrated the reasons of different behaviors of magnetic entropy change by analyzing the contributions of two sublattices to the total magnetic entropy change.

Increased temperature and entropy production in cancer: the role of anti-inflammatory drugs.

PubMed

Pitt, Michael A

2015-02-01

Some cancers have been shown to have a higher temperature than surrounding normal tissue. This higher temperature is due to heat generated internally in the cancer. The higher temperature of cancer (compared to surrounding tissue) enables a thermodynamic analysis to be carried out. Here I show that there is increased entropy production in cancer compared with surrounding tissue. This is termed excess entropy production. The excess entropy production is expressed in terms of heat flow from the cancer to surrounding tissue and enzymic reactions in the cancer and surrounding tissue. The excess entropy production in cancer drives it away from the stationary state that is characterised by minimum entropy production. Treatments that reduce inflammation (and therefore temperature) should drive a cancer towards the stationary state. Anti-inflammatory agents, such as aspirin, other non-steroidal anti-inflammatory drugs, corticosteroids and also thyroxine analogues have been shown (using various criteria) to reduce the progress of cancer.

Quantifying edge significance on maintaining global connectivity

PubMed Central

Qian, Yuhua; Li, Yebin; Zhang, Min; Ma, Guoshuai; Lu, Furong

2017-01-01

Global connectivity is a quite important issue for networks. The failures of some key edges may lead to breakdown of the whole system. How to find them will provide a better understanding on system robustness. Based on topological information, we propose an approach named LE (link entropy) to quantify the edge significance on maintaining global connectivity. Then we compare the LE with the other six acknowledged indices on the edge significance: the edge betweenness centrality, degree product, bridgeness, diffusion importance, topological overlap and k-path edge centrality. Experimental results show that the LE approach outperforms in quantifying edge significance on maintaining global connectivity. PMID:28349923

Entropy density of an adiabatic relativistic Bose-Einstein condensate star

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

Khaidir, Ahmad Firdaus; Kassim, Hasan Abu; Yusof, Norhasliza

Inspired by recent works, we investigate how the thermodynamics parameters (entropy, temperature, number density, energy density, etc) of Bose-Einstein Condensate star scale with the structure of the star. Below the critical temperature in which the condensation starts to occur, we study how the entropy behaves with varying temperature till it reaches its own stability against gravitational collapse and singularity. Compared to photon gases (pressure is described by radiation) where the chemical potential, μ is zero, entropy of photon gases obeys the Stefan-Boltzmann Law for a small values of T while forming a spiral structure for a large values of Tmore » due to general relativity. The entropy density of Bose-Einstein Condensate is obtained following the similar sequence but limited under critical temperature condition. We adopt the scalar field equation of state in Thomas-Fermi limit to study the characteristics of relativistic Bose-Einstein condensate under varying temperature and entropy. Finally, we obtain the entropy density proportional to (σT{sup 3}-3T) which obeys the Stefan-Boltzmann Law in ultra-relativistic condition.« less

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.

Entropy Generation in Regenerative Systems

NASA Technical Reports Server (NTRS)

Kittel, Peter

1995-01-01

Heat exchange to the oscillating flows in regenerative coolers generates entropy. These flows are characterized by oscillating mass flows and oscillating temperatures. Heat is transferred between the flow and heat exchangers and regenerators. In the former case, there is a steady temperature difference between the flow and the heat exchangers. In the latter case, there is no mean temperature difference. In this paper a mathematical model of the entropy generated is developed for both cases. Estimates of the entropy generated by this process are given for oscillating flows in heat exchangers and in regenerators. The practical significance of this entropy is also discussed.

Edge theory approach to topological entanglement entropy, mutual information, and entanglement negativity in Chern-Simons theories

NASA Astrophysics Data System (ADS)

Wen, Xueda; Matsuura, Shunji; Ryu, Shinsei

2016-06-01

We develop an approach based on edge theories to calculate the entanglement entropy and related quantities in (2+1)-dimensional topologically ordered phases. Our approach is complementary to, e.g., the existing methods using replica trick and Witten's method of surgery, and applies to a generic spatial manifold of genus g , which can be bipartitioned in an arbitrary way. The effects of fusion and braiding of Wilson lines can be also straightforwardly studied within our framework. By considering a generic superposition of states with different Wilson line configurations, through an interference effect, we can detect, by the entanglement entropy, the topological data of Chern-Simons theories, e.g., the R symbols, monodromy, and topological spins of quasiparticles. Furthermore, by using our method, we calculate other entanglement/correlation measures such as the mutual information and the entanglement negativity. In particular, it is found that the entanglement negativity of two adjacent noncontractible regions on a torus provides a simple way to distinguish Abelian and non-Abelian topological orders.

Entropy perspective on the thermal crossover in a fermionic Hubbard chain

NASA Astrophysics Data System (ADS)

Bonnes, Lars; Pichler, Hannes; Läuchli, Andreas M.

2013-10-01

We study the Renyi entropy in the finite-temperature crossover regime of a Hubbard chain using quantum Monte Carlo. The ground-state entropy has characteristic features such as a logarithmic divergence with block size and 2kF oscillations that are a hallmark of its Luttinger liquid nature. The interplay between the (extensive) thermal entropy and the ground-state features is studied and we analyze the temperature-induced decay of the amplitude of the oscillations as well as the scaling of the purity. Furthermore, we show how the spin and charge velocities can be extracted from the temperature dependence of the Renyi entropy, bridging our findings to recent experimental proposals on how to implement the measurement of Renyi entropies in the cold atom system. Studying the Renyi mutual information, we also demonstrate how constraints such as particle number conservation can induce persistent correlations visible in the mutual information even at high temperature.

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}⊙ .

Configurational entropy of polar glass formers and the effect of electric field on glass transition

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

Matyushov, Dmitry V., E-mail: dmitrym@asu.edu

2016-07-21

A model of low-temperature polar liquids is constructed that accounts for the configurational heat capacity, entropy, and the effect of a strong electric field on the glass transition. The model is based on the Padé-truncated perturbation expansions of the liquid state theory. Depending on parameters, it accommodates an ideal glass transition of vanishing configurational entropy and its avoidance, with a square-root divergent enumeration function at the point of its termination. A composite density-temperature parameter ρ{sup γ}/T, often used to represent combined pressure and temperature data, follows from the model. The theory is in good agreement with the experimental data formore » excess (over the crystal state) thermodynamics of molecular glass formers. We suggest that the Kauzmann entropy crisis might be a signature of vanishing configurational entropy of a subset of degrees of freedom, multipolar rotations in our model. This scenario has observable consequences: (i) a dynamical crossover of the relaxation time and (ii) the fragility index defined by the ratio of the excess heat capacity and excess entropy at the glass transition. The Kauzmann temperature of vanishing configurational entropy and the corresponding glass transition temperature shift upward when the electric field is applied. The temperature shift scales quadratically with the field strength.« less

Scaling of the entropy budget with surface temperature in radiative-convective equilibrium

NASA Astrophysics Data System (ADS)

Singh, Martin S.; O'Gorman, Paul A.

2016-09-01

The entropy budget of the atmosphere is examined in simulations of radiative-convective equilibrium with a cloud-system resolving model over a wide range of surface temperatures from 281 to 311 K. Irreversible phase changes and the diffusion of water vapor account for more than half of the irreversible entropy production within the atmosphere, even in the coldest simulation. As the surface temperature is increased, the atmospheric radiative cooling rate increases, driving a greater entropy sink that must be matched by greater irreversible entropy production. The entropy production resulting from irreversible moist processes increases at a similar fractional rate as the entropy sink and at a lower rate than that implied by Clausius-Clapeyron scaling. This allows the entropy production from frictional drag on hydrometeors and on the atmospheric flow to also increase with warming, in contrast to recent results for simulations with global climate models in which the work output decreases with warming. A set of approximate scaling relations is introduced for the terms in the entropy budget as the surface temperature is varied, and many of the terms are found to scale with the mean surface precipitation rate. The entropy budget provides some insight into changes in frictional dissipation in response to warming or changes in model resolution, but it is argued that frictional dissipation is not closely linked to other measures of convective vigor.

Investigation of the hydrogen fluxes in the plasma edge of W7-AS during H-mode discharges

NASA Astrophysics Data System (ADS)

Langer, U.; Taglauer, E.; Fischer, R.; W7-AS Team

2001-03-01

In the stellarator W7-AS the H-mode is characterized by an edge transport barrier which is localized within a few centimeters inside the separatrix. The corresponding L-H transition shows well-known features such as the steepening of the temperature and density profiles in the region of the separatrix. With a so-called sniffer probe the temporal development of the hydrogen and deuterium fluxes has been studied in the plasma edge during different H-mode discharges with deuterium gas puffing. Prior to the transition a significant reduction of the deuterium and also the hydrogen fluxes can be observed. This fact confirms the assumption that the steepening of the density profiles starts at the outermost edge of the plasma. Moreover, sniffer probe measurements in the plasma edge could therefore identify a precursor for the L-H transition. The analysis of the hydrogen neutral gases shows a distinct change of the hydrogen isotope ratio during the transition. This observation is in agreement with the change in the particle fluxes onto the targets and can also be seen in the reduced H α signals from the limiters. It is further demonstrated that significant improvement in the time resolution of the measured data can be obtained by deconvolution of the data with the apparatus function using Bayesian probability theory and the Maximum Entropy method with adaptive kernels.

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

PubMed

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

2014-12-19

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

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

NASA Astrophysics Data System (ADS)

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

2014-12-01

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

Entropy flow and entropy production in the human body in basal conditions.

PubMed

Aoki, I

1989-11-08

Entropy inflow and outflow for the naked human body in basal conditions in the respiration calorimeter due to infrared radiation, convection, evaporation of water and mass-flow are calculated by use of the energetic data obtained by Hardy & Du Bois. Also, the change of entropy content in the body is estimated. The entropy production in the human body is obtained as the change of entropy content minus the net entropy flow into the body. The entropy production thus calculated becomes positive. The magnitude of entropy production per effective radiating surface area does not show any significant variation with subjects. The entropy production is nearly constant at the calorimeter temperatures of 26-32 degrees C; the average in this temperature range is 0.172 J m-2 sec-1 K-1. The forced air currents around the human body and also clothing have almost no effect in changing the entropy production. Thus, the entropy production of the naked human body in basal conditions does not depend on its environmental factors.

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

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

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

A quantitative approach to measure road network information based on edge diversity

NASA Astrophysics Data System (ADS)

Wu, Xun; Zhang, Hong; Lan, Tian; Cao, Weiwei; He, Jing

2015-12-01

The measure of map information has been one of the key issues in assessing cartographic quality and map generalization algorithms. It is also important for developing efficient approaches to transfer geospatial information. Road network is the most common linear object in real world. Approximately describe road network information will benefit road map generalization, navigation map production and urban planning. Most of current approaches focused on node diversities and supposed that all the edges are the same, which is inconsistent to real-life condition, and thus show limitations in measuring network information. As real-life traffic flow are directed and of different quantities, the original undirected vector road map was first converted to a directed topographic connectivity map. Then in consideration of preferential attachment in complex network study and rich-club phenomenon in social network, the from and to weights of each edge are assigned. The from weight of a given edge is defined as the connectivity of its end node to the sum of the connectivities of all the neighbors of the from nodes of the edge. After getting the from and to weights of each edge, edge information, node information and the whole network structure information entropies could be obtained based on information theory. The approach has been applied to several 1 square mile road network samples. Results show that information entropies based on edge diversities could successfully describe the structural differences of road networks. This approach is a complementarity to current map information measurements, and can be extended to measure other kinds of geographical objects.

Thermodynamic Properties of a Double Ring-Shaped Quantum Dot at Low and High Temperatures

NASA Astrophysics Data System (ADS)

Khordad, R.; Sedehi, H. R. Rastegar

2018-02-01

In this work, we study thermodynamic properties of a GaAs double ring-shaped quantum dot under external magnetic and electric fields. To this end, we first solve the Schrödinger equation and obtain the energy levels and wave functions, analytically. Then, we calculate the entropy, heat capacity, average energy and magnetic susceptibility of the quantum dot in the presence of a magnetic field using the canonical ensemble approach. According to the results, it is found that the entropy is an increasing function of temperature. At low temperatures, the entropy increases monotonically with raising the temperature for all values of the magnetic fields and it is independent of the magnetic field. But, the entropy depends on the magnetic field at high temperatures. The entropy also decreases with increasing the magnetic field. The heat capacity and magnetic susceptibility show a peak structure. The heat capacity reduces with increasing the magnetic field at low temperatures. The magnetic susceptibility shows a transition between diamagnetic and paramagnetic below for T<4 K. The transition temperature depends on the magnetic field.

The third law of thermodynamics and the fractional entropies

NASA Astrophysics Data System (ADS)

Baris Bagci, G.

2016-08-01

We consider the fractal calculus based Ubriaco and Machado entropies and investigate whether they conform to the third law of thermodynamics. The Ubriaco entropy satisfies the third law of thermodynamics in the interval 0 < q ≤ 1 exactly where it is also thermodynamically stable. The Machado entropy, on the other hand, yields diverging inverse temperature in the region 0 < q ≤ 1, albeit with non-vanishing negative entropy values. Therefore, despite the divergent inverse temperature behavior, the Machado entropy fails the third law of thermodynamics. We also show that the aforementioned results are also supported by the one-dimensional Ising model with no external field.

Entropy Production in Chemical Reactors

NASA Astrophysics Data System (ADS)

Kingston, Diego; Razzitte, Adrián C.

2017-06-01

We have analyzed entropy production in chemically reacting systems and extended previous results to the two limiting cases of ideal reactors, namely continuous stirred tank reactor (CSTR) and plug flow reactor (PFR). We have found upper and lower bounds for the entropy production in isothermal systems and given expressions for non-isothermal operation and analyzed the influence of pressure and temperature in entropy generation minimization in reactors with a fixed volume and production. We also give a graphical picture of entropy production in chemical reactions subject to constant volume, which allows us to easily assess different options. We show that by dividing a reactor into two smaller ones, operating at different temperatures, the entropy production is lowered, going as near as 48 % less in the case of a CSTR and PFR in series, and reaching 58 % with two CSTR. Finally, we study the optimal pressure and temperature for a single isothermal PFR, taking into account the irreversibility introduced by a compressor and a heat exchanger, decreasing the entropy generation by as much as 30 %.

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

PubMed Central

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

2014-01-01

The notion of entropy is used to compare the complexity associated with 12 common cancers based on metastatic tumor distribution autopsy data. We characterize power-law distributions, entropy, and Kullback-Liebler divergence associated with each primary cancer as compared with data for all cancer types aggregated. We then correlate entropy values with other measures of complexity associated with Markov chain dynamical systems models of progression. The Markov transition matrix associated with each cancer is associated with a directed graph model where nodes are anatomical locations where a metastatic tumor could develop, and edge weightings are transition probabilities of progression from site to site. The steady-state distribution corresponds to the autopsy data distribution. Entropy correlates well with the overall complexity of the reduced directed graph structure for each cancer and with a measure of systemic interconnectedness of the graph, called graph conductance. The models suggest that grouping cancers according to their entropy values, with skin, breast, kidney, and lung cancers being prototypical high entropy cancers, stomach, uterine, pancreatic and ovarian being mid-level entropy cancers, and colorectal, cervical, bladder, and prostate cancers being prototypical low entropy cancers, provides a potentially useful framework for viewing metastatic cancer in terms of predictability, complexity, and metastatic potential. PMID:25523357

Rescaling Temperature and Entropy

ERIC Educational Resources Information Center

Olmsted, John, III

2010-01-01

Temperature and entropy traditionally are expressed in units of kelvin and joule/kelvin. These units obscure some important aspects of the natures of these thermodynamic quantities. Defining a rescaled temperature using the Boltzmann constant, T' = k[subscript B]T, expresses temperature in energy units, thereby emphasizing the close relationship…

Hidden disorder in the α '→δ transformation of Pu-1.9 at.% Ga

DOE PAGES

Jeffries, J. R.; Manley, M. E.; Wall, M. A.; ...

2012-06-06

Enthalpy and entropy are thermodynamic quantities critical to determining how and at what temperature a phase transition occurs. At a phase transition, the enthalpy and temperature-weighted entropy differences between two phases are equal (ΔH=TΔS), but there are materials where this balance has not been experimentally or theoretically realized, leading to the idea of hidden order and disorder. In a Pu-1.9 at. % Ga alloy, the δ phase is retained as a metastable state at room temperature, but at low temperatures, the δ phase yields to a mixed-phase microstructure of δ- and α'-Pu. The previously measured sources of entropy associated withmore » the α'→δ transformation fail to sum to the entropy predicted theoretically. We report an experimental measurement of the entropy of the α'→δ transformation that corroborates the theoretical prediction, and implies that only about 65% of the entropy stabilizing the δ phase is accounted for, leaving a missing entropy of about 0.5 k B/atom. Some previously proposed mechanisms for generating entropy are discussed, but none seem capable of providing the necessary disorder to stabilize the δ phase. This hidden disorder represents multiple accessible states per atom within the δ phase of Pu that may not be included in our current understanding of the properties and phase stability of δ-Pu.« less

Topological order, entanglement, and quantum memory at finite temperature

NASA Astrophysics Data System (ADS)

Mazáč, Dalimil; Hamma, Alioscia

2012-09-01

We compute the topological entropy of the toric code models in arbitrary dimension at finite temperature. We find that the critical temperatures for the existence of full quantum (classical) topological entropy correspond to the confinement-deconfinement transitions in the corresponding Z2 gauge theories. This implies that the thermal stability of topological entropy corresponds to the stability of quantum (classical) memory. The implications for the understanding of ergodicity breaking in topological phases are discussed.

Entropy generation in a mixed convection Poiseulle flow of molybdenum disulphide Jeffrey nanofluid

NASA Astrophysics Data System (ADS)

Gul, Aaiza; Khan, Ilyas; Makhanov, Stanislav S.

2018-06-01

Entropy analysis in a mixed convection Poiseulle flow of a Molybdenum Disulphide Jeffrey Nanofluid (MDJN) is presented. Mixed convection is caused due to buoyancy force and external pressure gradient. The problem is formulated in terms of a boundary value problem for a system of partial differential equations. An analytical solution for the velocity and the temperature is obtained using the perturbation technique. Entropy generation has been derived as a function of the velocity and temperature gradients. The solutions are displayed graphically and the relevant importance of the input parameters is discussed. A Jeffrey nanofluid (JN) has been compared with a second grade nanofluid (SGN) and Newtonian nanofluid (NN). It is found that the entropy generation decreases when the temperature increases whereas increasing the Brickman number increases entropy generation.

Wintertime sea surface temperature fronts in the Taiwan Strait

NASA Astrophysics Data System (ADS)

Chang, Yi; Shimada, Teruhisa; Lee, Ming-An; Lu, Hsueh-Jung; Sakaida, Futoki; Kawamura, Hiroshi

2006-12-01

We present wintertime variations and distributions of sea surface temperature (SST) fronts in the Taiwan Strait by applying an entropy-based edge detection method to 10-year (1996-2005) satellite SST images with grid size of 0.01°. From climatological monthly mean maps of SST gradient magnitude in winter, we identify four significant SST fronts in the Taiwan Strait. The Mainland China Coastal Front is a long frontal band along the 50-m isobath near the Chinese coast. The sharp Peng-Chang Front appears along the Peng-Hu Channel and extends northward around the Chang-Yuen Ridge. The Taiwan Bank Front evolves in early winter. As the winter progresses, the front becomes broad and moves toward the Chinese coast, connecting to the Mainland China Coastal Front. The Kuroshio Front extends northeastward from the northeastern tip of Taiwan with a semicircle-shape curving along the 100-m isobath.

Spectroscopy of the Perseus Cluster

NASA Technical Reports Server (NTRS)

Jones, Christine; Mushotzky, Richard F. (Technical Monitor)

2004-01-01

We present preliminary results of a XMM-Newton 50 ks observation of the Perseus Cluster that provides an unprecedented view of the central 0.5 Mpc region. The projected gas temperature declines smoothly by a factor of 2 from a maximum value of approx. 7 keV in the outer regions to just above 3 keV at the cluster center. Over this same range, the heavy-element abundance rises slowly from 0.4 to 0.5 solar as the radius decreases from 14 ft. to 5 ft., and then it rises to a peak of almost 0.7 solar at 1&farcm;25 before declining to 0.4 at the center. Th global east-west asymmetry of the gas temperature and surface brightness distributions, approximately aligned with the chain of bright galaxies, suggests an ongoing merger, although the modest degree of the observed asymmetry certainly excludes a major merger interpretation. The chain of galaxies probably traces the filament along which accretion started some time ago and is continuing at the present time. A cold and dense (low-entropy) cluster core like Perseus is probably well "protected" against the penetration of the gas of infalling groups and poor clusters, whereas in non-cooling core clusters such as Coma and A1367, infalling subclusters can penetrate deeply into the core region. In Perseus, gas associated with infalling groups may be stripped completely at the outskirts of the main cluster and only compression waves (shocks) may reach the central regions. We argue, and show supporting simulations, that the passage of such a wave(s) can qualitatively explain the overall horseshoe shaped appearance of the gas temperature map (the hot horseshoe surrounds the colder, low-entropy core) as well as other features of the Perseus Cluster core. These simulations also show that as compression waves traverse the cluster core, they can induce oscillatory motion of the cluster gas that can generate multiple sharp "edges" on opposite sides of the central galaxy. Gas motions induced by mergers may be a natural way to explain the high frequency of "edges" seen in clusters with cooling cores.

Differences between state entropy and bispectral index during analysis of identical electroencephalogram signals: a comparison with two randomised anaesthetic techniques.

PubMed

Pilge, Stefanie; Kreuzer, Matthias; Karatchiviev, Veliko; Kochs, Eberhard F; Malcharek, Michael; Schneider, Gerhard

2015-05-01

It is claimed that bispectral index (BIS) and state entropy reflect an identical clinical spectrum, the hypnotic component of anaesthesia. So far, it is not known to what extent different devices display similar index values while processing identical electroencephalogram (EEG) signals. To compare BIS and state entropy during analysis of identical EEG data. Inspection of raw EEG input to detect potential causes of erroneous index calculation. Offline re-analysis of EEG data from a randomised, single-centre controlled trial using the Entropy Module and an Aspect A-2000 monitor. Klinikum rechts der Isar, Technische Universität München, Munich. Forty adult patients undergoing elective surgery under general anaesthesia. Blocked randomisation of 20 patients per anaesthetic group (sevoflurane/remifentanil or propofol/remifentanil). Isolated forearm technique for differentiation between consciousness and unconsciousness. Prediction probability (PK) of state entropy to discriminate consciousness from unconsciousness. Correlation and agreement between state entropy and BIS from deep to light hypnosis. Analysis of raw EEG compared with index values that are in conflict with clinical examination, with frequency measures (frequency bands/Spectral Edge Frequency 95) and visual inspection for physiological EEG patterns (e.g. beta or delta arousal), pathophysiological features such as high-frequency signals (electromyogram/high-frequency EEG or eye fluttering/saccades), different types of electro-oculogram or epileptiform EEG and technical artefacts. PK of state entropy was 0.80 and of BIS 0.84; correlation coefficient of state entropy with BIS 0.78. Nine percent BIS and 14% state entropy values disagreed with clinical examination. Highest incidence of disagreement occurred after state transitions, in particular for state entropy after loss of consciousness during sevoflurane anaesthesia. EEG sequences which led to false 'conscious' index values often showed high-frequency signals and eye blinks. High-frequency EEG/electromyogram signals were pooled because a separation into EEG and fast electro-oculogram, for example eye fluttering or saccades, on the basis of a single EEG channel may not be very reliable. These signals led to higher Spectral Edge Frequency 95 and ratio of relative beta and gamma band power than EEG signals, indicating adequate unconscious classification. The frequency of other artefacts that were assignable, for example technical artefacts, movement artefacts, was negligible and they were excluded from analysis. High-frequency signals and eye blinks may account for index values that falsely indicate consciousness. Compared with BIS, state entropy showed more false classifications of the clinical state at transition between consciousness and unconsciousness.

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.

The High Temperature Tensile and Creep Behaviors of High Entropy Superalloy.

PubMed

Tsao, Te-Kang; Yeh, An-Chou; Kuo, Chen-Ming; Kakehi, Koji; Murakami, Hideyuki; Yeh, Jien-Wei; Jian, Sheng-Rui

2017-10-04

This article presents the high temperature tensile and creep behaviors of a novel high entropy alloy (HEA). The microstructure of this HEA resembles that of advanced superalloys with a high entropy FCC matrix and L1 2 ordered precipitates, so it is also named as "high entropy superalloy (HESA)". The tensile yield strengths of HESA surpass those of the reported HEAs from room temperature to elevated temperatures; furthermore, its creep resistance at 982 °C can be compared to those of some Ni-based superalloys. Analysis on experimental results indicate that HESA could be strengthened by the low stacking-fault energy of the matrix, high anti-phase boundary energy of the strengthening precipitate, and thermally stable microstructure. Positive misfit between FCC matrix and precipitate has yielded parallel raft microstructure during creep at 982 °C, and the creep curves of HESA were dominated by tertiary creep behavior. To the best of authors' knowledge, this article is the first to present the elevated temperature tensile creep study on full scale specimens of a high entropy alloy, and the potential of HESA for high temperature structural application is discussed.

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

Heat capacities of synthetic hedenbergite, ferrobustamite and CaFeSi2O6 glass

USGS Publications Warehouse

Haselton, H.T.; Robie, R.A.; Hemingway, B.S.

1987-01-01

Heat capacities have been measured for synthetic hedenbergite (9-647 K), ferrobustamite (5-746 K) and CaFeSi2O6 glass (6-380 K) by low-temperature adiabatic and differential scanning calorimetry. The heat capacity of each of these structural forms of CaFeSiO6 exhibits anomalous behavior at low temperatures. The X-peak in the hedenbergite heat-capacity curve at 34.5 K is due to antiferromagnetic ordering of the Fe2+ ions. Ferrobustamite has a bump in its heat-capacity curve at temperatures less than 20 K, which could be due to weak cooperative magnetic ordering or to a Schottky anomaly. Surprisingly, a broad peak with a maximum at 68 K is present in the heat-capacity curve of the glass. If this maximum, which occurs at a higher temperature than in hedenbergite is caused by magnetic ordering, it could indicate that the range of distortions of the iron sites in the glass is quite small and that coupling between iron atoms is stronger in the glass than in the edge-shared octahedral chains of hedenbergite. The standard entropy change, So298.15 - So0, is 174.2 ?? 0.3, 180.5 ?? 0.3 and 185.7 ?? 0.4 J/mol??K for hedenbergite, ferrobustamite and CaFeSi2O6 glass, respectively. Ferrobustamite is partially disordered in Ca-Fe distribution at high temperatures, but the dependence of the configuratonal entropy on temperature cannot be evaluated due to a lack of information. At high temperatures (298-1600 K), the heat capacity of hedenbergite may be represented by the equation Cop(J/mol??K) = 3l0.46 + 0.01257T-2039.93T -1 2 - 1.84604?? l06T-2 and the heat capacity of ferrobustamite may be represented by Cop(J/mol??K) = 403.83-0.04444T+ 1.597?? 10-5T2-3757.3T -1 2. ?? 1987.

Entropy generation in magnetohydrodynamic radiative flow due to rotating disk in presence of viscous dissipation and Joule heating

NASA Astrophysics Data System (ADS)

Hayat, Tasawar; Qayyum, Sumaira; Khan, Muhammad Ijaz; Alsaedi, Ahmed

2018-01-01

Simultaneous effects of viscous dissipation and Joule heating in flow by rotating disk of variable thickness are examined. Radiative flow saturating porous space is considered. Much attention is given to entropy generation outcome. Developed nonlinear ordinary differential systems are computed for the convergent series solutions. Specifically, the results of velocity, temperature, entropy generation, Bejan number, coefficient of skin friction, and local Nusselt number are discussed. Clearly the entropy generation rate depends on velocity and temperature distributions. Moreover the entropy generation rate is a decreasing function of Hartmann number, Eckert number, and Reynolds number, while they gave opposite behavior for Bejan numbers.

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.

Multi-agent fare optimization model of two modes problem and its analysis based on edge of chaos

NASA Astrophysics Data System (ADS)

Li, Xue-yan; Li, Xue-mei; Li, Xue-wei; Qiu, He-ting

2017-03-01

This paper proposes a new framework of fare optimization & game model for studying the competition between two travel modes (high speed railway and civil aviation) in which passengers' group behavior is taken into consideration. The small-world network is introduced to construct the multi-agent model of passengers' travel mode choice. The cumulative prospect theory is adopted to depict passengers' bounded rationality, the heterogeneity of passengers' reference point is depicted using the idea of group emotion computing. The conceptions of "Langton parameter" and "evolution entropy" in the theory of "edge of chaos" are introduced to create passengers' "decision coefficient" and "evolution entropy of travel mode choice" which are used to quantify passengers' group behavior. The numerical simulation and the analysis of passengers' behavior show that (1) the new model inherits the features of traditional model well and the idea of self-organizing traffic flow evolution fully embodies passengers' bounded rationality, (2) compared with the traditional model (logit model), when passengers are in the "edge of chaos" state, the total profit of the transportation system is higher.

Evaluation of Coal Gasification/Combined Cycle Power Plant Feasibility at the Sewells Point Naval Complex, Norfolk, Virginia.

DTIC Science & Technology

1981-07-01

2 No. Name Page I 3-2 Rankine Cycle Configuration and Temperature- Entropy Chart 3-6 S 3-3 Brayton Cycle Configuration and Temperature- Entropy Chart...shown in Exhibit 3-1 presents the combined cycle as integrated with the gasification plant, i.e., there is an interchange of electric power, feedwater ...Brayton and Rankine cycles , respectively. The cycle configuration and the temperature-entropy charts for these two cycles are shown in Exhibits 3-2 and 3

Information measures for a local quantum phase transition: Lattice fermions in a one-dimensional harmonic trap

NASA Astrophysics Data System (ADS)

Zhang, Yicheng; Vidmar, Lev; Rigol, Marcos

2018-02-01

We use quantum information measures to study the local quantum phase transition that occurs for trapped spinless fermions in one-dimensional lattices. We focus on the case of a harmonic confinement. The transition occurs upon increasing the characteristic density and results in the formation of a band-insulating domain in the center of the trap. We show that the ground-state bipartite entanglement entropy can be used as an order parameter to characterize this local quantum phase transition. We also study excited eigenstates by calculating the average von Neumann and second Renyi eigenstate entanglement entropies, and compare the results with the thermodynamic entropy and the mutual information of thermal states at the same energy density. While at low temperatures we observe a linear increase of the thermodynamic entropy with temperature at all characteristic densities, the average eigenstate entanglement entropies exhibit a strikingly different behavior as functions of temperature below and above the transition. They are linear in temperature below the transition but exhibit activated behavior above it. Hence, at nonvanishing energy densities above the ground state, the average eigenstate entanglement entropies carry fingerprints of the local quantum phase transition.

Approximate convective heating equations for hypersonic flows

NASA Technical Reports Server (NTRS)

Zoby, E. V.; Moss, J. N.; Sutton, K.

1979-01-01

Laminar and turbulent heating-rate equations appropriate for engineering predictions of the convective heating rates about blunt reentry spacecraft at hypersonic conditions are developed. The approximate methods are applicable to both nonreacting and reacting gas mixtures for either constant or variable-entropy edge conditions. A procedure which accounts for variable-entropy effects and is not based on mass balancing is presented. Results of the approximate heating methods are in good agreement with existing experimental results as well as boundary-layer and viscous-shock-layer solutions.

Research on early-warning index of the spatial temperature field in concrete dams.

PubMed

Yang, Guang; Gu, Chongshi; Bao, Tengfei; Cui, Zhenming; Kan, Kan

2016-01-01

Warning indicators of the dam body's temperature are required for the real-time monitoring of the service conditions of concrete dams to ensure safety and normal operations. Warnings theories are traditionally targeted at a single point which have limitations, and the scientific warning theories on global behavior of the temperature field are non-existent. In this paper, first, in 3D space, the behavior of temperature field has regional dissimilarity. Through the Ward spatial clustering method, the temperature field was divided into regions. Second, the degree of order and degree of disorder of the temperature monitoring points were defined by the probability method. Third, the weight values of monitoring points of each regions were explored via projection pursuit. Forth, a temperature entropy expression that can describe degree of order of the spatial temperature field in concrete dams was established. Fifth, the early-warning index of temperature entropy was set up according to the calculated sequential value of temperature entropy. Finally, project cases verified the feasibility of the proposed theories. The early-warning index of temperature entropy is conducive to the improvement of early-warning ability and safety management levels during the operation of high concrete dams.

Influence of hypobaric hypoxia on bispectral index and spectral entropy in volunteers.

PubMed

Ikeda, T; Yamada, S; Imada, T; Matsuda, H; Kazama, T

2009-08-01

Hypoxia has been shown to change electroencephalogram parameters including frequency and amplitude, and may thus change bispectral index (BIS) and spectral entropy values. If hypoxia per se changes BIS and spectral entropy values, BIS and spectral entropy values may not correctly reflect the depth of anaesthesia during hypoxia. The aim of this study was to examine the changes in BIS and spectral entropy values during hypobaric hypoxia in volunteers. The study was conducted in a high-altitude chamber with 11 volunteers. After the subjects breathed 100% oxygen for 15 min at the ground level, the simulated altitude increased gradually to the 7620 m (25,000 ft) level while the subjects continued to breathe oxygen. Then, the subjects discontinued to breath oxygen and breathed room air at the 7620 m level for up to 5 min until they requested to stop hypoxic exposure. Oxygen saturation (SpO2), heart rate, 95% spectral edge frequency (SEF), BIS, response entropy (RE), and state entropy (SE) of spectral entropy were recorded throughout the study period. Of the 11 subjects, seven subjects who underwent hypoxic exposure for 4 min were analysed. SpO2 decreased to 69% at the 7620 m level without oxygen. However, SEF, BIS, RE, and SE before and during hypoxic exposure were almost identical. These data suggest that hypoxia of oxygen saturation around 70% does not have a strong effect on BIS and spectral entropy.

A Combined CFD/Characteristic Method for Prediction and Design of Hypersonic Inlet with Nose Bluntness

NASA Astrophysics Data System (ADS)

Gao, Wenzhi; Li, Zhufei; Yang, Jiming

Leading edge bluntness is widely used in hypersonic inlet design for thermal protection[1]. Detailed research of leading edge bluntness on hypersonic inlet has been concentrated on shock shape correlation[2], boundary layer flow[3], inlet performance[4], etc. It is well known that blunted noses cause detached bow shocks which generate subsonic regions around the noses and entropy layers in the flowfield.

Low-temperature heat capacity of diopside glass (CaMgSi2O6): A calorimetric test of the configurational-entropy theory applied to the viscosity of liquid silicates

USGS Publications Warehouse

Richet, P.; Robie, R.A.; Hemingway, B.S.

1986-01-01

Heat-capacity measurements have been made between 8 and 370 K on an annealed and a rapidly quenched diopside glass. Between 15 and 200 K, Cp does not depend significantly on the thermal history of the glass. Below 15 K Cp is larger for the quenched than for the annealed specimen. The opposite is true above 200 K as a result of what is interpreted as a secondary relaxation around room temperature. The magnitude of these effects, however, is small enough that the relative entropies S(298)-S(0) of the glasses differ by only 0.5 J/mol K, i.e., a figure within the combined experimental uncertainties. The insensitivity of relative entropies to thermal history supports the assumption that the configurational heat capacity of the liquid may be taken as the heat capacity difference between the liquid and the glass (??Cp). Furthermore, this insensitivity allows calculation of the residual entropies at 0 K of diopside glasses as a function of the fictive temperature from the entropy of fusion of diopside and the heat capacities of the crystalline, glassy and liquid phases. For a glass with a fictive temperature of 1005 K, for example, this calorimetric residual entropy is 24.3 ?? 3 J/mol K, in agreement with the prediction made by RICHET (1984) from an analysis of the viscosity data with the configurational-entropy theory of relaxation processes of Adam and Gibbs (1965). In turn, all the viscosity measurements for liquid diopside, which span the range 0.5-4?? 1013 poise, can be quantitatively reproduced through this theory with the calorimetrically determined entropies and ??Cp data. Finally, the unclear significance of "activation energies" for structural interpretations of viscosity data is emphasized, and the importance of ??Cp and glass-transition temperature systematics for determining the composition and temperature dependences of the viscosity is pointed out. ?? 1986.

On the composition dependence of faceting behaviour of primary phases during solidification

NASA Astrophysics Data System (ADS)

Saroch, Mamta; Dubey, K. S.; Ramachandrarao, P.

1993-02-01

The entropy of solution of the primary aluminium-rich phase in the aluminium-tin melts has been evaluated as a function of temperature using available thermodynamic and phase equilibria data with a view to understand the faceting behaviour of this phase. It was noticed that the range of compositions in which alloys of aluminium and tin yield a faceted primary phase is correlated with the domain of compositions over which the entropy of solution shows a strong temperature dependence. It is demonstrated that both a high value of the entropy of solution and a strong temperature dependence of it are essential for providing faceting. A strong temperature dependence of the entropy of solution is in turn a consequence of negligible liquidus slope and existence of retrograde solubility. The AgBi and AgPb systems have similar features.

Gauge-invariant variables and entanglement entropy

NASA Astrophysics Data System (ADS)

Agarwal, Abhishek; Karabali, Dimitra; Nair, V. P.

2017-12-01

The entanglement entropy (EE) of gauge theories in three spacetime dimensions is analyzed using manifestly gauge-invariant variables defined directly in the continuum. Specifically, we focus on the Maxwell, Maxwell-Chern-Simons (MCS), and non-Abelian Yang-Mills theories. Special attention is paid to the analysis of edge modes and their contribution to EE. The contact term is derived without invoking the replica method and its physical origin is traced to the phase space volume measure for the edge modes. The topological contribution to the EE for the MCS case is calculated. For all the Abelian cases, the EE presented in this paper agrees with known results in the literature. The EE for the non-Abelian theory is computed in a gauge-invariant Gaussian approximation, which incorporates the dynamically generated mass gap. A formulation of the contact term for the non-Abelian case is also presented.

Quantum Non-thermal Effect from Black Holes Surrounded by Quintessence

NASA Astrophysics Data System (ADS)

Gong, Tian-Xi; Wang, Yong-Jiu

2009-11-01

We present a short and direct derivation of Hawking radiation as a tunneling process across the horizon and compute the tunneling probability. Considering the self-gravitation and energy conservation, we use the Keskiy Vakkuri, Kraus, and Wilczek (KKW) analysis to compute the temperature and entropy of the black holes surrounded by quintessence and obtain the temperature and entropy are different from the Hawking temperature and the Bekenstein-Hawking entropy. The result we get can offer a possible mechanism to deal with the information loss paradox because the spectrum is not purely thermal.

Breakdown of the equal area law for holographic entanglement entropy

NASA Astrophysics Data System (ADS)

McCarthy, Fiona; Kubizňák, David; Mann, Robert B.

2017-11-01

We investigate a holographic version of Maxwell's equal area law analogous to that for the phase transition in the black hole temperature/black hole entropy plane of a charged AdS black hole. We consider proposed area laws for both the black hole temperature/holographic entanglement entropy plane and the black hole temperature/2- point correlation function plane. Despite recent claims to the contrary, we demonstrate numerically that neither proposal is valid. We argue that there is no physical reason to expect such a construction in these planes.

Entropy Is Simple, Qualitatively.

ERIC Educational Resources Information Center

Lambert, Frank L.

2002-01-01

Suggests that qualitatively, entropy is simple. Entropy increase from a macro viewpoint is a measure of the dispersal of energy from localized to spread out at a temperature T. Fundamentally based on statistical and quantum mechanics, this approach is superior to the non-fundamental "disorder" as a descriptor of entropy change. (MM)

Systematic investigation of NLTE phenomena in the limit of small departures from LTE

NASA Astrophysics Data System (ADS)

Libby, S. B.; Graziani, F. R.; More, R. M.; Kato, T.

1997-04-01

In this paper, we begin a systematic study of Non-Local Thermal Equilibrium (NLTE) phenomena in near equilibrium (LTE) high energy density, highly radiative plasmas. It is shown that the principle of minimum entropy production rate characterizes NLTE steady states for average atom rate equations in the case of small departures form LTE. With the aid of a novel hohlraum-reaction box thought experiment, we use the principles of minimum entropy production and detailed balance to derive Onsager reciprocity relations for the NLTE responses of a near equilibrium sample to non-Planckian perturbations in different frequency groups. This result is a significant symmetry constraint on the linear corrections to Kirchoff's law. We envisage applying our strategy to a number of test problems which include: the NLTE corrections to the ionization state of an ion located near the edge of an otherwise LTE medium; the effect of a monochromatic radiation field perturbation on an LTE medium; the deviation of Rydberg state populations from LTE in recombining or ionizing plasmas; multi-electron temperature models such as that of Busquet; and finally, the effect of NLTE population shifts on opacity models.

Stacking fault energies of face-centered cubic concentrated solid solution alloys

DOE PAGES

Zhao, Shijun; Stocks, G. Malcolm; Zhang, Yanwen

2017-06-22

We report the stacking fault energy (SFE) for a series of face-centered cubic (fcc) equiatomic concentrated solid solution alloys (CSAs) derived as subsystems from the NiCoFeCrMn and NiCoFeCrPd high entropy alloys based on ab initio calculations. At low temperatures, these CSAs display very low even negative SFEs, indicating that hexagonal close-pack ( hcp) is more energy favorable than fcc structure. The temperature dependence of SFE for some CSAs is studied. With increasing temperature, a hcp-to- fcc transition is revealed for those CSAs with negative SFEs, which can be attributed to the role of intrinsic vibrational entropy. The analysis of themore » vibrational modes suggests that the vibrational entropy arises from the high frequency states in the hcp structure that originate from local vibrational mode. Furthermore, our results underscore the importance of vibrational entropy in determining the temperature dependence of SFE for CSAs.« less

Stacking fault energies of face-centered cubic concentrated solid solution alloys

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

Zhao, Shijun; Stocks, G. Malcolm; Zhang, Yanwen

We report the stacking fault energy (SFE) for a series of face-centered cubic (fcc) equiatomic concentrated solid solution alloys (CSAs) derived as subsystems from the NiCoFeCrMn and NiCoFeCrPd high entropy alloys based on ab initio calculations. At low temperatures, these CSAs display very low even negative SFEs, indicating that hexagonal close-pack ( hcp) is more energy favorable than fcc structure. The temperature dependence of SFE for some CSAs is studied. With increasing temperature, a hcp-to- fcc transition is revealed for those CSAs with negative SFEs, which can be attributed to the role of intrinsic vibrational entropy. The analysis of themore » vibrational modes suggests that the vibrational entropy arises from the high frequency states in the hcp structure that originate from local vibrational mode. Furthermore, our results underscore the importance of vibrational entropy in determining the temperature dependence of SFE for CSAs.« less

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.

Remarks on entanglement entropy in string theory

NASA Astrophysics Data System (ADS)

Balasubramanian, Vijay; Parrikar, Onkar

2018-03-01

Entanglement entropy for spatial subregions is difficult to define in string theory because of the extended nature of strings. Here we propose a definition for bosonic open strings using the framework of string field theory. The key difference (compared to ordinary quantum field theory) is that the subregion is chosen inside a Cauchy surface in the "space of open string configurations." We first present a simple calculation of this entanglement entropy in free light-cone string field theory, ignoring subtleties related to the factorization of the Hilbert space. We reproduce the answer expected from an effective field theory point of view, namely a sum over the one-loop entanglement entropies corresponding to all the particle-excitations of the string, and further show that the full string theory regulates ultraviolet divergences in the entanglement entropy. We then revisit the question of factorization of the Hilbert space by analyzing the covariant phase-space associated with a subregion in Witten's covariant string field theory. We show that the pure gauge (i.e., BRST exact) modes in the string field become dynamical at the entanglement cut. Thus, a proper definition of the entropy must involve an extended Hilbert space, with new stringy edge modes localized at the entanglement cut.

An Accessible Approach to Understanding Entropy and Change

ERIC Educational Resources Information Center

Johnson, Philip

2018-01-01

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

Entropy production and optimization of geothermal power plants

NASA Astrophysics Data System (ADS)

Michaelides, Efstathios E.

2012-09-01

Geothermal power plants are currently producing reliable and low-cost, base load electricity. Three basic types of geothermal power plants are currently in operation: single-flashing, dual-flashing, and binary power plants. Typically, the single-flashing and dual-flashing geothermal power plants utilize geothermal water (brine) at temperatures in the range of 550-430 K. Binary units utilize geothermal resources at lower temperatures, typically 450-380 K. The entropy production in the various components of the three types of geothermal power plants determines the efficiency of the plants. It is axiomatic that a lower entropy production would improve significantly the energy utilization factor of the corresponding power plant. For this reason, the entropy production in the major components of the three types of geothermal power plants has been calculated. It was observed that binary power plants generate the lowest amount of entropy and, thus, convert the highest rate of geothermal energy into mechanical energy. The single-flashing units generate the highest amount of entropy, primarily because they re-inject fluid at relatively high temperature. The calculations for entropy production provide information on the equipment where the highest irreversibilities occur, and may be used to optimize the design of geothermal processes in future geothermal power plants and thermal cycles used for the harnessing of geothermal energy.

Spin-phase-space-entropy production

NASA Astrophysics Data System (ADS)

Santos, Jader P.; Céleri, Lucas C.; Brito, Frederico; Landi, Gabriel T.; Paternostro, Mauro

2018-05-01

Quantifying the degree of irreversibility of an open system dynamics represents a problem of both fundamental and applied relevance. Even though a well-known framework exists for thermal baths, the results give diverging results in the limit of zero temperature and are also not readily extended to nonequilibrium reservoirs, such as dephasing baths. Aimed at filling this gap, in this paper we introduce a phase-space-entropy production framework for quantifying the irreversibility of spin systems undergoing Lindblad dynamics. The theory is based on the spin Husimi-Q function and its corresponding phase-space entropy, known as Wehrl entropy. Unlike the von Neumann entropy production rate, we show that in our framework, the Wehrl entropy production rate remains valid at any temperature and is also readily extended to arbitrary nonequilibrium baths. As an application, we discuss the irreversibility associated with the interaction of a two-level system with a single-photon pulse, a problem which cannot be treated using the conventional approach.

Closer look at time averages of the logistic map at the edge of chaos

NASA Astrophysics Data System (ADS)

Tirnakli, Ugur; Tsallis, Constantino; Beck, Christian

2009-05-01

The probability distribution of sums of iterates of the logistic map at the edge of chaos has been recently shown [U. Tirnakli , Phys. Rev. E 75, 040106(R) (2007)] to be numerically consistent with a q -Gaussian, the distribution which—under appropriate constraints—maximizes the nonadditive entropy Sq , which is the basis of nonextensive statistical mechanics. This analysis was based on a study of the tails of the distribution. We now check the entire distribution, in particular, its central part. This is important in view of a recent q generalization of the central limit theorem, which states that for certain classes of strongly correlated random variables the rescaled sum approaches a q -Gaussian limit distribution. We numerically investigate for the logistic map with a parameter in a small vicinity of the critical point under which conditions there is convergence to a q -Gaussian both in the central region and in the tail region and find a scaling law involving the Feigenbaum constant δ . Our results are consistent with a large number of already available analytical and numerical evidences that the edge of chaos is well described in terms of the entropy Sq and its associated concepts.

Diffusivity anomaly in modified Stillinger-Weber liquids

NASA Astrophysics Data System (ADS)

Sengupta, Shiladitya; Vasisht, Vishwas V.; Sastry, Srikanth

2014-01-01

By modifying the tetrahedrality (the strength of the three body interactions) in the well-known Stillinger-Weber model for silicon, we study the diffusivity of a series of model liquids as a function of tetrahedrality and temperature at fixed pressure. Previous work has shown that at constant temperature, the diffusivity exhibits a maximum as a function of tetrahedrality, which we refer to as the diffusivity anomaly, in analogy with the well-known anomaly in water upon variation of pressure at constant temperature. We explore to what extent the structural and thermodynamic changes accompanying changes in the interaction potential can help rationalize the diffusivity anomaly, by employing the Rosenfeld relation between diffusivity and the excess entropy (over the ideal gas reference value), and the pair correlation entropy, which provides an approximation to the excess entropy in terms of the pair correlation function. We find that in the modified Stillinger-Weber liquids, the Rosenfeld relation works well above the melting temperatures but exhibits deviations below, with the deviations becoming smaller for smaller tetrahedrality. Further we find that both the excess entropy and the pair correlation entropy at constant temperature go through maxima as a function of the tetrahedrality, thus demonstrating the close relationship between structural, thermodynamic, and dynamical anomalies in the modified Stillinger-Weber liquids.

Understanding the Thermodynamic Properties of the Elastocaloric Effect Through Experimentation and Modelling

NASA Astrophysics Data System (ADS)

Tušek, Jaka; Engelbrecht, Kurt; Mañosa, Lluis; Vives, Eduard; Pryds, Nini

2016-12-01

This paper presents direct and indirect methods for studying the elastocaloric effect (eCE) in shape memory materials and its comparison. The eCE can be characterized by the adiabatic temperature change or the isothermal entropy change (both as a function of applied stress/strain). To get these quantities, the evaluation of the eCE can be done using either direct methods, where one measures (adiabatic) temperature changes or indirect methods where one can measure the stress-strain-temperature characteristics of the materials and from these deduce the adiabatic temperature and isothermal entropy changes. The former can be done using the basic thermodynamic relations, i.e. Maxwell relation and Clausius-Clapeyron equation. This paper further presents basic thermodynamic properties of shape memory materials, such as the adiabatic temperature change, isothermal entropy change and total entropy-temperature diagrams (all as a function of temperature and applied stress/strain) of two groups of materials (Ni-Ti and Cu-Zn-Al alloys) obtained using indirect methods through phenomenological modelling and Maxwell relation. In the last part of the paper, the basic definition of the efficiency of the elastocaloric thermodynamic cycle (coefficient of performance) is defined and discussed.

Analysis of the anomalous mean-field like properties of Gaussian core model in terms of entropy

NASA Astrophysics Data System (ADS)

Nandi, Manoj Kumar; Maitra Bhattacharyya, Sarika

2018-01-01

Studies of the Gaussian core model (GCM) have shown that it behaves like a mean-field model and the properties are quite different from standard glass former. In this work, we investigate the entropies, namely, the excess entropy (Sex) and the configurational entropy (Sc) and their different components to address these anomalies. Our study corroborates most of the earlier observations and also sheds new light on the high and low temperature dynamics. We find that unlike in standard glass former where high temperature dynamics is dominated by two-body correlation and low temperature by many-body correlations, in the GCM both high and low temperature dynamics are dominated by many-body correlations. We also find that the many-body entropy which is usually positive at low temperatures and is associated with activated dynamics is negative in the GCM suggesting suppression of activation. Interestingly despite the suppression of activation, the Adam-Gibbs (AG) relation that describes activated dynamics holds in the GCM, thus suggesting a non-activated contribution in AG relation. We also find an overlap between the AG relation and mode coupling power law regime leading to a power law behavior of Sc. From our analysis of this power law behavior, we predict that in the GCM the high temperature dynamics will disappear at dynamical transition temperature and below that there will be a transition to the activated regime. Our study further reveals that the activated regime in the GCM is quite narrow.

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

RNA Thermodynamic Structural Entropy

PubMed Central

Garcia-Martin, Juan Antonio; Clote, Peter

2015-01-01

Conformational entropy for atomic-level, three dimensional biomolecules is known experimentally to play an important role in protein-ligand discrimination, yet reliable computation of entropy remains a difficult problem. Here we describe the first two accurate and efficient algorithms to compute the conformational entropy for RNA secondary structures, with respect to the Turner energy model, where free energy parameters are determined from UV absorption experiments. An algorithm to compute the derivational entropy for RNA secondary structures had previously been introduced, using stochastic context free grammars (SCFGs). However, the numerical value of derivational entropy depends heavily on the chosen context free grammar and on the training set used to estimate rule probabilities. Using data from the Rfam database, we determine that both of our thermodynamic methods, which agree in numerical value, are substantially faster than the SCFG method. Thermodynamic structural entropy is much smaller than derivational entropy, and the correlation between length-normalized thermodynamic entropy and derivational entropy is moderately weak to poor. In applications, we plot the structural entropy as a function of temperature for known thermoswitches, such as the repression of heat shock gene expression (ROSE) element, we determine that the correlation between hammerhead ribozyme cleavage activity and total free energy is improved by including an additional free energy term arising from conformational entropy, and we plot the structural entropy of windows of the HIV-1 genome. Our software RNAentropy can compute structural entropy for any user-specified temperature, and supports both the Turner’99 and Turner’04 energy parameters. It follows that RNAentropy is state-of-the-art software to compute RNA secondary structure conformational entropy. Source code is available at https://github.com/clotelab/RNAentropy/; a full web server is available at http://bioinformatics.bc.edu/clotelab/RNAentropy, including source code and ancillary programs. PMID:26555444

RNA Thermodynamic Structural Entropy.

PubMed

Garcia-Martin, Juan Antonio; Clote, Peter

2015-01-01

Conformational entropy for atomic-level, three dimensional biomolecules is known experimentally to play an important role in protein-ligand discrimination, yet reliable computation of entropy remains a difficult problem. Here we describe the first two accurate and efficient algorithms to compute the conformational entropy for RNA secondary structures, with respect to the Turner energy model, where free energy parameters are determined from UV absorption experiments. An algorithm to compute the derivational entropy for RNA secondary structures had previously been introduced, using stochastic context free grammars (SCFGs). However, the numerical value of derivational entropy depends heavily on the chosen context free grammar and on the training set used to estimate rule probabilities. Using data from the Rfam database, we determine that both of our thermodynamic methods, which agree in numerical value, are substantially faster than the SCFG method. Thermodynamic structural entropy is much smaller than derivational entropy, and the correlation between length-normalized thermodynamic entropy and derivational entropy is moderately weak to poor. In applications, we plot the structural entropy as a function of temperature for known thermoswitches, such as the repression of heat shock gene expression (ROSE) element, we determine that the correlation between hammerhead ribozyme cleavage activity and total free energy is improved by including an additional free energy term arising from conformational entropy, and we plot the structural entropy of windows of the HIV-1 genome. Our software RNAentropy can compute structural entropy for any user-specified temperature, and supports both the Turner'99 and Turner'04 energy parameters. It follows that RNAentropy is state-of-the-art software to compute RNA secondary structure conformational entropy. Source code is available at https://github.com/clotelab/RNAentropy/; a full web server is available at http://bioinformatics.bc.edu/clotelab/RNAentropy, including source code and ancillary programs.

Physics of negative absolute temperatures.

PubMed

Abraham, Eitan; Penrose, Oliver

2017-01-01

Negative absolute temperatures were introduced into experimental physics by Purcell and Pound, who successfully applied this concept to nuclear spins; nevertheless, the concept has proved controversial: a recent article aroused considerable interest by its claim, based on a classical entropy formula (the "volume entropy") due to Gibbs, that negative temperatures violated basic principles of statistical thermodynamics. Here we give a thermodynamic analysis that confirms the negative-temperature interpretation of the Purcell-Pound experiments. We also examine the principal arguments that have been advanced against the negative temperature concept; we find that these arguments are not logically compelling, and moreover that the underlying "volume" entropy formula leads to predictions inconsistent with existing experimental results on nuclear spins. We conclude that, despite the counterarguments, negative absolute temperatures make good theoretical sense and did occur in the experiments designed to produce them.

Shock formation induced by poloidal flow and its effects on the edge stability in tokamaks

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

Seol, J.; Aydemir, A. Y.; Shaing, K. C.

2016-04-15

In the high confinement mode of tokamaks, magnitude of the radial electric field increases at the edge. Thus, the poloidal flow inside the transport barrier can be sonic when the edge pressure gradient is not steep enough to make the poloidal flow subsonic. When the poloidal Mach number is close to unity, a shock appears in the low field side and causes a large density perturbation. In this study, we describe a shock induced by the sonic poloidal plasma flow. Then, an entropy production across the shock is calculated. Finally, we introduce a simple model for Type III edge localizedmore » modes using the poloidal density variation driven by the sonic poloidal flow.« less

Universality of entropy scaling in one dimensional gapless models.

PubMed

Korepin, V E

2004-03-05

We consider critical models in one dimension. We study the ground state in the thermodynamic limit (infinite lattice). We are interested in an entropy of a subsystem. We calculate the entropy of a part of the ground state from a space interval (0,x). At zero temperature it describes the entanglement of the part of the ground state from this interval with the rest of the ground state. We obtain an explicit formula for the entropy of the subsystem at any temperature. At zero temperature our formula reproduces a logarithmic formula, discovered by Vidal, Latorre, Rico, and Kitaev for spin chains. We prove our formula by means of conformal field theory and the second law of thermodynamics. Our formula is universal. We illustrate it for a Bose gas with a delta interaction and for the Hubbard model.

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.

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

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.

Temperature variability analysis using wavelets and multiscale entropy in patients with systemic inflammatory response syndrome, sepsis, and septic shock.

PubMed

Papaioannou, Vasilios E; Chouvarda, Ioanna G; Maglaveras, Nikos K; Pneumatikos, Ioannis A

2012-12-12

Even though temperature is a continuous quantitative variable, its measurement has been considered a snapshot of a process, indicating whether a patient is febrile or afebrile. Recently, other diagnostic techniques have been proposed for the association between different properties of the temperature curve with severity of illness in the Intensive Care Unit (ICU), based on complexity analysis of continuously monitored body temperature. In this study, we tried to assess temperature complexity in patients with systemic inflammation during a suspected ICU-acquired infection, by using wavelets transformation and multiscale entropy of temperature signals, in a cohort of mixed critically ill patients. Twenty-two patients were enrolled in the study. In five, systemic inflammatory response syndrome (SIRS, group 1) developed, 10 had sepsis (group 2), and seven had septic shock (group 3). All temperature curves were studied during the first 24 hours of an inflammatory state. A wavelet transformation was applied, decomposing the signal in different frequency components (scales) that have been found to reflect neurogenic and metabolic inputs on temperature oscillations. Wavelet energy and entropy per different scales associated with complexity in specific frequency bands and multiscale entropy of the whole signal were calculated. Moreover, a clustering technique and a linear discriminant analysis (LDA) were applied for permitting pattern recognition in data sets and assessing diagnostic accuracy of different wavelet features among the three classes of patients. Statistically significant differences were found in wavelet entropy between patients with SIRS and groups 2 and 3, and in specific ultradian bands between SIRS and group 3, with decreased entropy in sepsis. Cluster analysis using wavelet features in specific bands revealed concrete clusters closely related with the groups in focus. LDA after wrapper-based feature selection was able to classify with an accuracy of more than 80% SIRS from the two sepsis groups, based on multiparametric patterns of entropy values in the very low frequencies and indicating reduced metabolic inputs on local thermoregulation, probably associated with extensive vasodilatation. We suggest that complexity analysis of temperature signals can assess inherent thermoregulatory dynamics during systemic inflammation and has increased discriminating value in patients with infectious versus noninfectious conditions, probably associated with severity of illness.

Temperature variability analysis using wavelets and multiscale entropy in patients with systemic inflammatory response syndrome, sepsis, and septic shock

PubMed Central

2012-01-01

Background Even though temperature is a continuous quantitative variable, its measurement has been considered a snapshot of a process, indicating whether a patient is febrile or afebrile. Recently, other diagnostic techniques have been proposed for the association between different properties of the temperature curve with severity of illness in the Intensive Care Unit (ICU), based on complexity analysis of continuously monitored body temperature. In this study, we tried to assess temperature complexity in patients with systemic inflammation during a suspected ICU-acquired infection, by using wavelets transformation and multiscale entropy of temperature signals, in a cohort of mixed critically ill patients. Methods Twenty-two patients were enrolled in the study. In five, systemic inflammatory response syndrome (SIRS, group 1) developed, 10 had sepsis (group 2), and seven had septic shock (group 3). All temperature curves were studied during the first 24 hours of an inflammatory state. A wavelet transformation was applied, decomposing the signal in different frequency components (scales) that have been found to reflect neurogenic and metabolic inputs on temperature oscillations. Wavelet energy and entropy per different scales associated with complexity in specific frequency bands and multiscale entropy of the whole signal were calculated. Moreover, a clustering technique and a linear discriminant analysis (LDA) were applied for permitting pattern recognition in data sets and assessing diagnostic accuracy of different wavelet features among the three classes of patients. Results Statistically significant differences were found in wavelet entropy between patients with SIRS and groups 2 and 3, and in specific ultradian bands between SIRS and group 3, with decreased entropy in sepsis. Cluster analysis using wavelet features in specific bands revealed concrete clusters closely related with the groups in focus. LDA after wrapper-based feature selection was able to classify with an accuracy of more than 80% SIRS from the two sepsis groups, based on multiparametric patterns of entropy values in the very low frequencies and indicating reduced metabolic inputs on local thermoregulation, probably associated with extensive vasodilatation. Conclusions We suggest that complexity analysis of temperature signals can assess inherent thermoregulatory dynamics during systemic inflammation and has increased discriminating value in patients with infectious versus noninfectious conditions, probably associated with severity of illness. PMID:22424316

Entropy and structure of silicate glasses and melts

USGS Publications Warehouse

Richet, P.; Robie, R.A.; Hemingway, B.S.

1993-01-01

Low-temperature adiabatic Cp measurements have been made on NaAlSi2O6, MgSiO3, Ca3Al2Si3O12 and Ca1.5Mg1.5Al2Si3O12 glasses. Above about 50 K, these and previous data show that the heat capacity is an additive function of composition to within ??1% throughout the investigated glassforming part of the system CaO-MgO-Al2O3-SiO2. In view of the determining role of oxygen coordination polyhedra on the low-temperature entropy, this is interpreted as indicating that Si and Al are tetrahedrally coordinated in all these glasses, in agreement with structural data; whereas Ca and Mg remain octahedrally coordinated. In contrast, heat capacities and entropies are not additive functions of composition for alkali aluminosilicates, indicating increases in the coordination numbers of alkali elements from about six to nine when alumina is introduced. A thermochemical consequence of additivity of vibrational entropies of glasses is that entropies of mixing are essentially configurational for calcium and magnesium aluminosilicate melts. For alkali-bearing liquids, it is probable that vibrational entropies contribute significantly to entropies of mixing. At very low temperatures, the additive nature of the heat capacity with composition is less well followed, likely as a result of specific differences in medium-range order. ?? 1993.

Harvesting Entropy for Random Number Generation for Internet of Things Constrained Devices Using On-Board Sensors

PubMed Central

Pawlowski, Marcin Piotr; Jara, Antonio; Ogorzalek, Maciej

2015-01-01

Entropy in computer security is associated with the unpredictability of a source of randomness. The random source with high entropy tends to achieve a uniform distribution of random values. Random number generators are one of the most important building blocks of cryptosystems. In constrained devices of the Internet of Things ecosystem, high entropy random number generators are hard to achieve due to hardware limitations. For the purpose of the random number generation in constrained devices, this work proposes a solution based on the least-significant bits concatenation entropy harvesting method. As a potential source of entropy, on-board integrated sensors (i.e., temperature, humidity and two different light sensors) have been analyzed. Additionally, the costs (i.e., time and memory consumption) of the presented approach have been measured. The results obtained from the proposed method with statistical fine tuning achieved a Shannon entropy of around 7.9 bits per byte of data for temperature and humidity sensors. The results showed that sensor-based random number generators are a valuable source of entropy with very small RAM and Flash memory requirements for constrained devices of the Internet of Things. PMID:26506357

Harvesting entropy for random number generation for internet of things constrained devices using on-board sensors.

PubMed

Pawlowski, Marcin Piotr; Jara, Antonio; Ogorzalek, Maciej

2015-10-22

Entropy in computer security is associated with the unpredictability of a source of randomness. The random source with high entropy tends to achieve a uniform distribution of random values. Random number generators are one of the most important building blocks of cryptosystems. In constrained devices of the Internet of Things ecosystem, high entropy random number generators are hard to achieve due to hardware limitations. For the purpose of the random number generation in constrained devices, this work proposes a solution based on the least-significant bits concatenation entropy harvesting method. As a potential source of entropy, on-board integrated sensors (i.e., temperature, humidity and two different light sensors) have been analyzed. Additionally, the costs (i.e., time and memory consumption) of the presented approach have been measured. The results obtained from the proposed method with statistical fine tuning achieved a Shannon entropy of around 7.9 bits per byte of data for temperature and humidity sensors. The results showed that sensor-based random number generators are a valuable source of entropy with very small RAM and Flash memory requirements for constrained devices of the Internet of Things.

Current progress in multiple-image blind demixing algorithms

NASA Astrophysics Data System (ADS)

Szu, Harold H.

2000-06-01

Imagery edges occur naturally in human visual systems as a consequence of redundancy reduction towards `sparse and orthogonality feature maps,' which have been recently derived from the maximum entropy information-theoretical first principle of artificial neural networks. After a brief match review of such an Independent Component Analysis or Blind Source Separation of edge maps, we explore the de- mixing condition for more than two imagery objects recognizable by an intelligent pair of cameras with memory in a time-multiplex fashion.

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

Third law of thermodynamics as a key test of generalized entropies.

PubMed

Bento, E P; Viswanathan, G M; da Luz, M G E; Silva, R

2015-02-01

The laws of thermodynamics constrain the formulation of statistical mechanics at the microscopic level. The third law of thermodynamics states that the entropy must vanish at absolute zero temperature for systems with nondegenerate ground states in equilibrium. Conversely, the entropy can vanish only at absolute zero temperature. Here we ask whether or not generalized entropies satisfy this fundamental property. We propose a direct analytical procedure to test if a generalized entropy satisfies the third law, assuming only very general assumptions for the entropy S and energy U of an arbitrary N-level classical system. Mathematically, the method relies on exact calculation of β=dS/dU in terms of the microstate probabilities p(i). To illustrate this approach, we present exact results for the two best known generalizations of statistical mechanics. Specifically, we study the Kaniadakis entropy S(κ), which is additive, and the Tsallis entropy S(q), which is nonadditive. We show that the Kaniadakis entropy correctly satisfies the third law only for -1<κ<+1, thereby shedding light on why κ is conventionally restricted to this interval. Surprisingly, however, the Tsallis entropy violates the third law for q<1. Finally, we give a concrete example of the power of our proposed method by applying it to a paradigmatic system: the one-dimensional ferromagnetic Ising model with nearest-neighbor interactions.

Analysis of the phase transition in the two-dimensional Ising ferromagnet using a Lempel-Ziv string-parsing scheme and black-box data-compression utilities

NASA Astrophysics Data System (ADS)

Melchert, O.; Hartmann, A. K.

2015-02-01

In this work we consider information-theoretic observables to analyze short symbolic sequences, comprising time series that represent the orientation of a single spin in a two-dimensional (2D) Ising ferromagnet on a square lattice of size L2=1282 for different system temperatures T . The latter were chosen from an interval enclosing the critical point Tc of the model. At small temperatures the sequences are thus very regular; at high temperatures they are maximally random. In the vicinity of the critical point, nontrivial, long-range correlations appear. Here we implement estimators for the entropy rate, excess entropy (i.e., "complexity"), and multi-information. First, we implement a Lempel-Ziv string-parsing scheme, providing seemingly elaborate entropy rate and multi-information estimates and an approximate estimator for the excess entropy. Furthermore, we apply easy-to-use black-box data-compression utilities, providing approximate estimators only. For comparison and to yield results for benchmarking purposes, we implement the information-theoretic observables also based on the well-established M -block Shannon entropy, which is more tedious to apply compared to the first two "algorithmic" entropy estimation procedures. To test how well one can exploit the potential of such data-compression techniques, we aim at detecting the critical point of the 2D Ising ferromagnet. Among the above observables, the multi-information, which is known to exhibit an isolated peak at the critical point, is very easy to replicate by means of both efficient algorithmic entropy estimation procedures. Finally, we assess how good the various algorithmic entropy estimates compare to the more conventional block entropy estimates and illustrate a simple modification that yields enhanced results.

Le Chatelier's Principle, Temperature Effects, and Entropy.

ERIC Educational Resources Information Center

Campbell, J. Arthur

1985-01-01

One of the most useful methods of understanding chemical equilibria is provided by Le Chatelier's principle. The relationships between this principle, temperature, and entropy are discussed. Tables with thermodynamic data for some net reactions commonly used to illustrate the principle and for reactions involving gases are included. (JN)

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.

Fuzzy geometry, entropy, and image information

NASA Technical Reports Server (NTRS)

Pal, Sankar K.

1991-01-01

Presented here are various uncertainty measures arising from grayness ambiguity and spatial ambiguity in an image, and their possible applications as image information measures. Definitions are given of an image in the light of fuzzy set theory, and of information measures and tools relevant for processing/analysis e.g., fuzzy geometrical properties, correlation, bound functions and entropy measures. Also given is a formulation of algorithms along with management of uncertainties for segmentation and object extraction, and edge detection. The output obtained here is both fuzzy and nonfuzzy. Ambiguity in evaluation and assessment of membership function are also described.

Information loss in effective field theory: Entanglement and thermal entropies

NASA Astrophysics Data System (ADS)

Boyanovsky, Daniel

2018-03-01

Integrating out high energy degrees of freedom to yield a low energy effective field theory leads to a loss of information with a concomitant increase in entropy. We obtain the effective field theory of a light scalar field interacting with heavy fields after tracing out the heavy degrees of freedom from the time evolved density matrix. The initial density matrix describes the light field in its ground state and the heavy fields in equilibrium at a common temperature T . For T =0 , we obtain the reduced density matrix in a perturbative expansion; it reveals an emergent mixed state as a consequence of the entanglement between light and heavy fields. We obtain the effective action that determines the time evolution of the reduced density matrix for the light field in a nonperturbative Dyson resummation of one-loop correlations of the heavy fields. The Von-Neumann entanglement entropy associated with the reduced density matrix is obtained for the nonresonant and resonant cases in the asymptotic long time limit. In the nonresonant case the reduced density matrix displays an incipient thermalization albeit with a wave-vector, time and coupling dependent effective temperature as a consequence of memory of initial conditions. The entanglement entropy is time independent and is the thermal entropy for this effective, nonequilibrium temperature. In the resonant case the light field fully thermalizes with the heavy fields, the reduced density matrix loses memory of the initial conditions and the entanglement entropy becomes the thermal entropy of the light field. We discuss the relation between the entanglement entropy ultraviolet divergences and renormalization.

Effects of entropy changes in anodes and cathodes on the thermal behavior of lithium ion batteries

NASA Astrophysics Data System (ADS)

Williford, Ralph E.; Viswanathan, Vilayanur V.; Zhang, Ji-Guang

The entropy changes (Δ S) in various cathode and anode materials, as well as complete Li-ion batteries, were measured using an electrochemical thermodynamic measurement system (ETMS). A thermal model based on the fundamental properties of individual electrodes was used to obtain transient and equilibrium temperature distributions of Li-ion batteries. The results from theoretical simulations were compared with results obtained in experimental measurements. We found that the detailed shape of the entropy curves strongly depends on the manufacturer of the materials even for the same nominal compositions. LiCoO 2 has a much larger entropy change than LiNi xCo yMn zO 2. This means that LiNi xCo yMn zO 2 is much more thermodynamically stable than LiCoO 2). The temperatures around the positive terminal of a prismatic battery are consistently higher than those at the negative terminal, due to differences in the thermal conductivities of the different terminal connectors. When all other simulation parameters are the same, simulations that use a battery-averaged entropy tend to overestimate the predicted temperatures when compared with simulations that use individual entropies for the anode and the cathode, due to computational averaging.

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.

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.

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

Entanglement entropy of AdS5 × S5 with massless flavors at nonzero temperature

NASA Astrophysics Data System (ADS)

Hu, Sen; Wu, Guozhen

2018-03-01

We consider backreacted AdS5 × S5 coupled with Nf massless flavors introduced by D7-branes at nonzero temperature. The backreacted geometry is in the Veneziano limit. The temperature of this system is related to the event horizon at rh. Dividing one of the spatial directions into a line segment with length l, we will calculate the holographic entanglement entropy (HEE) between the two subspaces. We study the behavior near the event horizon, and finally find that there exists confinement/deconfinement phase transition phenomenon near the horizon since the difference between the entanglement entropy of the connected minimal surface and the disconnected one changes sign.

Surface entropy of liquids via a direct Monte Carlo approach - Application to liquid Si

NASA Technical Reports Server (NTRS)

Wang, Z. Q.; Stroud, D.

1990-01-01

Two methods are presented for a direct Monte Carlo evaluation of the surface entropy S(s) of a liquid interacting by specified, volume-independent potentials. The first method is based on an application of the approach of Ferrenberg and Swendsen (1988, 1989) to Monte Carlo simulations at two different temperatures; it gives much more reliable results for S(s) in liquid Si than previous calculations based on numerical differentiation. The second method expresses the surface entropy directly as a canonical average at fixed temperature.

Thermal coefficients of the methyl groups within ubiquitin

PubMed Central

Sabo, T Michael; Bakhtiari, Davood; Walter, Korvin F A; McFeeters, Robert L; Giller, Karin; Becker, Stefan; Griesinger, Christian; Lee, Donghan

2012-01-01

Physiological processes such as protein folding and molecular recognition are intricately linked to their dynamic signature, which is reflected in their thermal coefficient. In addition, the local conformational entropy is directly related to the degrees of freedom, which each residue possesses within its conformational space. Therefore, the temperature dependence of the local conformational entropy may provide insight into understanding how local dynamics may affect the stability of proteins. Here, we analyze the temperature dependence of internal methyl group dynamics derived from the cross-correlated relaxation between dipolar couplings of two CH bonds within ubiquitin. Spanning a temperature range from 275 to 308 K, internal methyl group dynamics tend to increase with increasing temperature, which translates to a general increase in local conformational entropy. With this data measured over multiple temperatures, the thermal coefficient of the methyl group order parameter, the characteristic thermal coefficient, and the local heat capacity were obtained. By analyzing the distribution of methyl group thermal coefficients within ubiquitin, we found that the N-terminal region has relatively high thermostability. These results indicate that methyl groups contribute quite appreciably to the total heat capacity of ubiquitin through the regulation of local conformational entropy. PMID:22334336

On determining absolute entropy without quantum theory or the third law of thermodynamics

NASA Astrophysics Data System (ADS)

Steane, Andrew M.

2016-04-01

We employ classical thermodynamics to gain information about absolute entropy, without recourse to statistical methods, quantum mechanics or the third law of thermodynamics. The Gibbs-Duhem equation yields various simple methods to determine the absolute entropy of a fluid. We also study the entropy of an ideal gas and the ionization of a plasma in thermal equilibrium. A single measurement of the degree of ionization can be used to determine an unknown constant in the entropy equation, and thus determine the absolute entropy of a gas. It follows from all these examples that the value of entropy at absolute zero temperature does not need to be assigned by postulate, but can be deduced empirically.

Field-temperature phase diagram and entropy landscape of CeAuSb 2

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

Zhao, Lishan; Yelland, Edward A.; Bruin, Jan A. N.

2016-05-12

Here, we report a field-temperature phase diagram and an entropy map for the heavy-fermion compound CeAuSb 2. CeAuSb 2 orders antiferromagnetically below T N = 6.6 K and has two metamagnetic transitions, at 2.8 and 5.6 T. The locations of the critical end points of the metamagnetic transitions, which may play a strong role in the putative quantum criticality of CeAuSb 2 and related compounds, are identified. The entropy map reveals an apparent entropy balance with Fermi-liquid behavior, implying that above the Neel transition the Ce moments are incorporated into the Fermi liquid. High-field data showing that the magnetic behaviormore » is remarkably anisotropic are also reported.« less

Sorption isotherms, thermodynamic properties and glass transition temperature of mucilage extracted from chia seeds (Salvia hispanica L.).

PubMed

Velázquez-Gutiérrez, Sandra Karina; Figueira, Ana Cristina; Rodríguez-Huezo, María Eva; Román-Guerrero, Angélica; Carrillo-Navas, Hector; Pérez-Alonso, César

2015-05-05

Freeze-dried chia mucilage adsorption isotherms were determined at 25, 35 and 40°C and fitted with the Guggenheim-Anderson-de Boer model. The integral thermodynamic properties (enthalpy and entropy) were estimated with the Clausius-Clapeyron equation. Pore radius of the mucilage, calculated with the Kelvin equation, varied from 0.87 to 6.44 nm in the temperature range studied. The point of maximum stability (minimum integral entropy) ranged between 7.56 and 7.63kg H2O per 100 kg of dry solids (d.s.) (water activity of 0.34-0.53). Enthalpy-entropy compensation for the mucilage showed two isokinetic temperatures: (i) one occurring at low moisture contents (0-7.56 kg H2O per 100 kg d.s.), controlled by changes in water entropy; and (ii) another happening in the moisture interval of 7.56-24 kg H2O per 100 kg d.s. and was enthalpy driven. The glass transition temperature Tg of the mucilage fluctuated between 42.93 and 57.93°C. Copyright © 2015 Elsevier Ltd. All rights reserved.

Effect of entropy on anomalous transport in ITG-modes of magneto-plasma

NASA Astrophysics Data System (ADS)

Yaqub Khan, M.; Qaiser Manzoor, M.; Haq, A. ul; Iqbal, J.

2017-04-01

The ideal gas equation and S={{c}v}log ≤ft(P/ρ \\right) (where S is entropy, P is pressure and ρ is the mass density) define the interconnection of entropy with the temperature and density of plasma. Therefore, different phenomena relating to plasma and entropy need to be investigated. By employing the Braginskii transport equations for a nonuniform electron-ion magnetoplasma, two new parameters—the entropy distribution function and the entropy gradient drift—are defined, a new dispersion relation is obtained, and the dependence of anomalous transport on entropy is also proved. Some results, like monotonicity, the entropy principle and the second law of thermodynamics, are proved with a new definition of entropy. This work will open new horizons in fusion processes, not only by controlling entropy in tokamak plasmas—particularly in the pedestal regions of the H-mode and space plasmas—but also in engineering sciences.

Heat Transfer and Entropy Generation Analysis of an Intermediate Heat Exchanger in ADS

NASA Astrophysics Data System (ADS)

Wang, Yongwei; Huai, Xiulan

2018-04-01

The intermediate heat exchanger for enhancement heat transfer is the important equipment in the usage of nuclear energy. In the present work, heat transfer and entropy generation of an intermediate heat exchanger (IHX) in the accelerator driven subcritical system (ADS) are investigated experimentally. The variation of entropy generation number with performance parameters of the IHX is analyzed, and effects of inlet conditions of the IHX on entropy generation number and heat transfer are discussed. Compared with the results at two working conditions of the constant mass flow rates of liquid lead-bismuth eutectic (LBE) and helium gas, the total pumping power all tends to reduce with the decreasing entropy generation number, but the variations of the effectiveness, number of transfer units and thermal capacity rate ratio are inconsistent, and need to analyze respectively. With the increasing inlet mass flow rate or LBE inlet temperature, the entropy generation number increases and the heat transfer is enhanced, while the opposite trend occurs with the increasing helium gas inlet temperature. The further study is necessary for obtaining the optimized operation parameters of the IHX to minimize entropy generation and enhance heat transfer.

Real Gas Scale Effects on Hypersonic Laminar Boundary-Layer Parameters Including Effects of Entropy-Layer Swallowing

DTIC Science & Technology

1975-12-01

crossed the essentially normal portion of the bow shock is swallowed by the boundary layer. The flow along the edge of the boundary layer on the aft...portions hf the body will then have passed through an oblique part of the bow shock and will be in a different state than had it passed through a normal...determination of the local edge flow conditions may be improvedby taking into con- sideration the inclination of the bow shock where the local flow stream- line

Entanglement sum rules.

PubMed

Swingle, Brian

2013-09-06

We compute the entanglement entropy of a wide class of models that may be characterized as describing matter coupled to gauge fields. Our principle result is an entanglement sum rule that states that the entropy of the full system is the sum of the entropies of the two components. In the context of the models we consider, this result applies to the full entropy, but more generally it is a statement about the additivity of universal terms in the entropy. Our proof simultaneously extends and simplifies previous arguments, with extensions including new models at zero temperature as well as the ability to treat finite temperature crossovers. We emphasize that while the additivity is an exact statement, each term in the sum may still be difficult to compute. Our results apply to a wide variety of phases including Fermi liquids, spin liquids, and some non-Fermi liquid metals. For example, we prove that our model of an interacting Fermi liquid has exactly the log violation of the area law for entanglement entropy predicted by the Widom formula in agreement with earlier arguments.

Entropy Generation Minimization in Dimethyl Ether Synthesis: A Case Study

NASA Astrophysics Data System (ADS)

Kingston, Diego; Razzitte, Adrián César

2018-04-01

Entropy generation minimization is a method that helps improve the efficiency of real processes and devices. In this article, we study the entropy production (due to chemical reactions, heat exchange and friction) in a conventional reactor that synthesizes dimethyl ether and minimize it by modifying different operating variables of the reactor, such as composition, temperature and pressure, while aiming at a fixed production of dimethyl ether. Our results indicate that it is possible to reduce the entropy production rate by nearly 70 % and that, by changing only the inlet composition, it is possible to cut it by nearly 40 %, though this comes at the expense of greater dissipation due to heat transfer. We also study the alternative of coupling the reactor with another, where dehydrogenation of methylcyclohexane takes place. In that case, entropy generation can be reduced by 54 %, when pressure, temperature and inlet molar flows are varied. These examples show that entropy generation analysis can be a valuable tool in engineering design and applications aiming at process intensification and efficient operation of plant equipment.

The Root Cause of the Overheating Problem

NASA Technical Reports Server (NTRS)

Liou, Meng-Sing

2017-01-01

Previously we identified the receding flow, where two fluid streams recede from each other, as an open numerical problem, because all well-known numerical fluxes give an anomalous temperature rise, thus called the overheating problem. This phenomenon, although presented in several textbooks, and many previous publications, has scarcely been satisfactorily addressed and the root cause of the overheating problem not well understood. We found that this temperature rise was solely connected to entropy rise and proposed to use the method of characteristics to eradicate the problem. However, the root cause of the entropy production was still unclear. In the present study, we identify the cause of this problem: the entropy rise is rooted in the pressure flux in a finite volume formulation and is implanted at the first time step. It is found theoretically inevitable for all existing numerical flux schemes used in the finite volume setting, as confirmed by numerical tests. This difficulty cannot be eliminated by manipulating time step, grid size, spatial accuracy, etc, although the rate of overheating depends on the flux scheme used. Finally, we incorporate the entropy transport equation, in place of the energy equation, to ensure preservation of entropy, thus correcting this temperature anomaly. Its applicability is demonstrated for some relevant 1D and 2D problems. Thus, the present study validates that the entropy generated ab initio is the genesis of the overheating problem.

Thermodynamic properties of α-uranium

NASA Astrophysics Data System (ADS)

Ren, Zhiyong; Wu, Jun; Ma, Rong; Hu, Guichao; Luo, Chao

2016-11-01

The lattice constants and equilibrium atomic volume of α-uranium were calculated by Density Functional Theory (DFT). The first principles calculation results of the lattice for α-uranium are in agreement with the experimental results well. The thermodynamic properties of α-uranium from 0 to 900 K and 0-100 GPa were calculated with the quasi-harmonic Debye model. Volume, bulk modulus, entropy, Debye temperature, thermal expansion coefficient and the heat capacity of α-uranium were calculated. The calculated results show that the bulk modulus and Debye temperature increase with the increasing pressure at a given temperature while decreasing with the increasing temperature at a given pressure. Volume, entropy, thermal expansion coefficient and the heat capacity decrease with the increasing pressure while increasing with the increasing temperature. The theoretical results of entropy, Debye temperature, thermal expansion coefficient and the heat capacity show good agreement with the general trends of the experimental values. The constant-volume heat capacity shows typical Debye T3 power-law behavior at low temperature limit and approaches to the classical asymptotic Dulong-Petit limit at high temperature limit.

Experiments and Model for Serration Statistics in Low-Entropy, Medium-Entropy, and High-Entropy Alloys

DOE PAGES

Carroll, Robert; Lee, Chi; Tsai, Che-Wei; ...

2015-11-23

In this study, high-entropy alloys (HEAs) are new alloys that contain five or more elements in roughly-equal proportion. We present new experiments and theory on the deformation behavior of HEAs under slow stretching (straining), and observe differences, compared to conventional alloys with fewer elements. For a specific range of temperatures and strain-rates, HEAs deform in a jerky way, with sudden slips that make it difficult to precisely control the deformation. An analytic model explains these slips as avalanches of slipping weak spots and predicts the observed slip statistics, stress-strain curves, and their dependence on temperature, strain-rate, and material composition. Themore » ratio of the weak spots’ healing rate to the strain-rate is the main tuning parameter, reminiscent of the Portevin- LeChatellier effect and time-temperature superposition in polymers. Our model predictions agree with the experimental results. The proposed widely-applicable deformation mechanism is useful for deformation control and alloy design.« less

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.

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.

Mixing times towards demographic equilibrium in insect populations with temperature variable age structures.

PubMed

Damos, Petros

2015-08-01

In this study, we use entropy related mixing rate modules to measure the effects of temperature on insect population stability and demographic breakdown. The uncertainty in the age of the mother of a randomly chosen newborn, and how it is moved after a finite act of time steps, is modeled using a stochastic transformation of the Leslie matrix. Age classes are represented as a cycle graph and its transitions towards the stable age distribution are brought forth as an exact Markov chain. The dynamics of divergence, from a non equilibrium state towards equilibrium, are evaluated using the Kolmogorov-Sinai entropy. Moreover, Kullback-Leibler distance is applied as information-theoretic measure to estimate exact mixing times of age transitions probabilities towards equilibrium. Using empirically data, we show that on the initial conditions and simulated projection's trough time, that population entropy can effectively be applied to detect demographic variability towards equilibrium under different temperature conditions. Changes in entropy are correlated with the fluctuations of the insect population decay rates (i.e. demographic stability towards equilibrium). Moreover, shorter mixing times are directly linked to lower entropy rates and vice versa. This may be linked to the properties of the insect model system, which in contrast to warm blooded animals has the ability to greatly change its metabolic and demographic rates. Moreover, population entropy and the related distance measures that are applied, provide a means to measure these rates. The current results and model projections provide clear biological evidence why dynamic population entropy may be useful to measure population stability. Copyright © 2015 Elsevier Inc. All rights reserved.

Towards multicaloric effect with ferroelectrics

NASA Astrophysics Data System (ADS)

Liu, Yang; Zhang, Guangzu; Li, Qi; Bellaiche, Laurent; Scott, James F.; Dkhil, Brahim; Wang, Qing

2016-12-01

Utilizing thermal changes in solid-state materials strategically offers caloric-based alternatives to replace current vapor-compression technology. To make full use of multiple forms of the entropy and achieve higher efficiency for designs of cooling devices, the multicaloric effect appears as a cutting-edge concept encouraging researchers to search for multicaloric materials with outstanding caloric properties. Here we report the multicaloric effect in BaTi O3 single crystals driven simultaneously by mechanical and electric fields and described via a thermodynamic phenomenological model. It is found that the multicaloric behavior is mainly dominated by the mechanical field rather than the electric field, since the paraelectric-to-ferroelectric transition is more sensitive to mechanical field than to electric field. The use of uniaxial stress competes favorably with pressure due to its much higher caloric strength and negligible elastic thermal change. It is revealed that multicaloric response can be significantly larger than just the sum of mechanocaloric and electrocaloric effects in temperature regions far above the Curie temperature but cannot exceed this limit near the Curie temperature. Our results also show the advantage of the multicaloric effect over the mechanically mediated electrocaloric effect or electrically mediated mechanocaloric effect. Our findings therefore highlight the importance of ferroelectric materials to develop multicaloric cooling.

Diagnosing Topological Edge States via Entanglement Monogamy.

PubMed

Meichanetzidis, K; Eisert, J; Cirio, M; Lahtinen, V; Pachos, J K

2016-04-01

Topological phases of matter possess intricate correlation patterns typically probed by entanglement entropies or entanglement spectra. In this Letter, we propose an alternative approach to assessing topologically induced edge states in free and interacting fermionic systems. We do so by focussing on the fermionic covariance matrix. This matrix is often tractable either analytically or numerically, and it precisely captures the relevant correlations of the system. By invoking the concept of monogamy of entanglement, we show that highly entangled states supported across a system bipartition are largely disentangled from the rest of the system, thus, usually appearing as gapless edge states. We then define an entanglement qualifier that identifies the presence of topological edge states based purely on correlations present in the ground states. We demonstrate the versatility of this qualifier by applying it to various free and interacting fermionic topological systems.

Diagnosing Topological Edge States via Entanglement Monogamy

NASA Astrophysics Data System (ADS)

Meichanetzidis, K.; Eisert, J.; Cirio, M.; Lahtinen, V.; Pachos, J. K.

2016-04-01

Topological phases of matter possess intricate correlation patterns typically probed by entanglement entropies or entanglement spectra. In this Letter, we propose an alternative approach to assessing topologically induced edge states in free and interacting fermionic systems. We do so by focussing on the fermionic covariance matrix. This matrix is often tractable either analytically or numerically, and it precisely captures the relevant correlations of the system. By invoking the concept of monogamy of entanglement, we show that highly entangled states supported across a system bipartition are largely disentangled from the rest of the system, thus, usually appearing as gapless edge states. We then define an entanglement qualifier that identifies the presence of topological edge states based purely on correlations present in the ground states. We demonstrate the versatility of this qualifier by applying it to various free and interacting fermionic topological systems.

New thermodynamics of entropy generation minimization with nonlinear thermal radiation and nanomaterials

NASA Astrophysics Data System (ADS)

Hayat, T.; Khan, M. Ijaz; Qayyum, Sumaira; Alsaedi, A.; Khan, M. Imran

2018-03-01

This research addressed entropy generation for MHD stagnation point flow of viscous nanofluid over a stretching surface. Characteristics of heat transport are analyzed through nonlinear radiation and heat generation/absorption. Nanoliquid features for Brownian moment and thermophoresis have been considered. Fluid in the presence of constant applied inclined magnetic field is considered. Flow problem is mathematically modeled and governing expressions are changed into nonlinear ordinary ones by utilizing appropriate transformations. The effects of pertinent variables on velocity, nanoparticle concentration and temperature are discussed graphically. Furthermore Brownian motion and thermophoresis effects on entropy generation and Bejan number have been examined. Total entropy generation is inspected through various flow variables. Consideration is mainly given to the convergence process. Velocity, temperature and mass gradients at the surface of sheet are calculated numerically.

Magnetic stirling cycles: A new application for magnetic materials

NASA Technical Reports Server (NTRS)

Brown, G. V.

1977-01-01

The elements of the cycle are summarized. The basic advantages include high entropy density in the magnetic material, completely reversible processes, convenient control of the entropy by the applied field, the feature that heat transfer is possible during all processes, and the ability of the ideal cycle to attain Carnot efficiency. The mean field theory is used to predict the entropy of a ferromagnet in an applied field and also the isothermal entropy change and isentropic temperature change caused by applying a field. The results for isentropic temperature change are compared with experimental data on Gd. Coarse mixtures of ferromagnetic materials with different Curie points are proposed to modify the path of the cycle in the T-S diagram in order to improve the efficiency or to increase the specific power.

Planck absolute entropy of a rotating BTZ black hole

NASA Astrophysics Data System (ADS)

Riaz, S. M. Jawwad

2018-04-01

In this paper, the Planck absolute entropy and the Bekenstein-Smarr formula of the rotating Banados-Teitelboim-Zanelli (BTZ) black hole are presented via a complex thermodynamical system contributed by its inner and outer horizons. The redefined entropy approaches zero as the temperature of the rotating BTZ black hole tends to absolute zero, satisfying the Nernst formulation of a black hole. Hence, it can be regarded as the Planck absolute entropy of the rotating BTZ black hole.

Consistent Application of the Boltzmann Distribution to Residual Entropy in Crystals

ERIC Educational Resources Information Center

Kozliak, Evguenii I.

2007-01-01

Four different approaches to residual entropy (the entropy remaining in crystals comprised of nonsymmetric molecules like CO, N[subscript 2]O, FClO[subscript 3], and H[subscript 2]O as temperatures approach 0 K) are analyzed and a new method of its calculation is developed based on application of the Boltzmann distribution. The inherent connection…

Low temperature specific heat of frustrated antiferromagnet HoInCu4

NASA Astrophysics Data System (ADS)

Weickert, Franziska; Fritsch, Veronika; Bambaugh, Ryan; Sarrao, John; Thompson, Joe D.; Movshovich, Roman

2014-03-01

We present low temperature specific heat measurements of single crystal HoInCu4, down to 35 mK and in magnetic field up to 12 Tesla. Ho atoms are arranged in an FCC lattice of the edge-sharing tetrahedra, and undergo an antiferromagnetic ordering at TN = 0.76 K, with the frustration parameter f = -ΘCW /TN of 14.3. Magnetic AF order is suppressed in field H0 ~ 4 T. The low temperature Schottky anomaly due to Ho evolves smoothly as a function of field through H0 and TN. The peak value of the anomaly remains roughly constant from 0 T to 12 T. The temperature of the anomaly's peak remains constant at TSch ~ 170 mK for H

Qualitative breakdown of the noncrossing approximation for the symmetric one-channel Anderson impurity model at all temperatures

NASA Astrophysics Data System (ADS)

Sposetti, C. N.; Manuel, L. O.; Roura-Bas, P.

2016-08-01

The Anderson impurity model is studied by means of the self-consistent hybridization expansions in its noncrossing (NCA) and one-crossing (OCA) approximations. We have found that for the one-channel spin-1 /2 particle-hole symmetric Anderson model, the NCA results are qualitatively wrong for any temperature, even when the approximation gives the exact threshold exponents of the ionic states. Actually, the NCA solution describes an overscreened Kondo effect, because it is the same as for the two-channel infinite-U single-level Anderson model. We explicitly show that the NCA is unable to distinguish between these two very different physical systems, independently of temperature. Using the impurity entropy as an example, we show that the low-temperature values of the NCA entropy for the symmetric case yield the limit Simp(T =0 ) →ln√{2 }, which corresponds to the zero temperature entropy of the overscreened Kondo model. Similar pathologies are predicted for any other thermodynamic property. On the other hand, we have found that the OCA approach lifts the artificial mapping between the models and restores correct properties of the ground state, for instance, a vanishing entropy at low enough temperatures Simp(T =0 ) →0 . Our results indicate that the very well known NCA should be used with caution close to the symmetric point of the Anderson model.

Groups and the Entropy Floor: XMM-Newton Observations of Two Groups

NASA Technical Reports Server (NTRS)

Mushotzky, R. F.; Figueroa-Feliciano, E.; Loewenstein, M.; Snowden, S. L.

2002-01-01

Using XMM-Newton spatially resolved X-ray imaging spectroscopy we obtain the temperature, density, entropy, gas mass, and total mass profiles for two groups of galaxies out to approximately 0.3 R(sub vir)(R(sub vir), the virial radius). Our density profiles agree well with those derived previously, and the temperature data are broadly consistent with previous results but are considerably more precise. Both of these groups are at the mass scale of 2x10(exp 13) M(solar mass), but have rather different properties. Both have considerably lower gas mass fractions at r < 0.3 R(sub vir), than the rich clusters. NGC2563, one of the least luminous groups for its X-ray temperature, has a very low gas mass fraction of approximately 0.004 inside 0.1 R(sub vir), which increases with radius. NGC4325, one of the most luminous groups at the same average temperature, has a higher gas mass fraction of 0.02. The entropy profiles and the absolute values of the entropy as a function of virial radius also differ, with NGC4325 having a value of approximately 100 keV cm(exp -2) and NGC2563 a value of approximately 300 keV cm(exp -2) at r approximately 0.1 R(sub vir). For both groups the profiles rise monotonically with radius and there is no sign of an entropy 'floor'. These results are inconsistent with pre-heating scenarios that have been developed to explain a possible entropy floor in groups, but are broadly consistent with models of structure formation that include the effects of heating and/or the cooling of the gas. The total entropy in these systems provides a strong constraint on all models of galaxy and group formation, and on the poorly defined feedback process that controls the transformation of gas into stars and thus the formation of structure in the universe.

The existence of negative absolute temperatures in Axelrod’s social influence model

NASA Astrophysics Data System (ADS)

Villegas-Febres, J. C.; Olivares-Rivas, W.

2008-06-01

We introduce the concept of temperature as an order parameter in the standard Axelrod’s social influence model. It is defined as the relation between suitably defined entropy and energy functions, T=(. We show that at the critical point, where the order/disorder transition occurs, this absolute temperature changes in sign. At this point, which corresponds to the transition homogeneous/heterogeneous culture, the entropy of the system shows a maximum. We discuss the relationship between the temperature and other properties of the model in terms of cultural traits.

Entropy generation minimization (EGM) of nanofluid flow by a thin moving needle with nonlinear thermal radiation

NASA Astrophysics Data System (ADS)

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

2018-04-01

Entropy generation minimization (EGM) and heat transport in nonlinear radiative flow of nanomaterials over a thin moving needle has been discussed. Nonlinear thermal radiation and viscous dissipation terms are merged in the energy expression. Water is treated as ordinary fluid while nanomaterials comprise titanium dioxide, copper and aluminum oxide. The nonlinear governing expressions of flow problems are transferred to ordinary ones and then tackled for numerical results by Built-in-shooting technique. In first section of this investigation, the entropy expression is derived as a function of temperature and velocity gradients. Geometrical and physical flow field variables are utilized to make it nondimensionalized. An entropy generation analysis is utilized through second law of thermodynamics. The results of temperature, velocity, concentration, surface drag force and heat transfer rate are explored. Our outcomes reveal that surface drag force and Nusselt number (heat transfer) enhanced linearly for higher nanoparticle volume fraction. Furthermore drag force decays for aluminum oxide and it enhances for copper nanoparticles. In addition, the lowest heat transfer rate is achieved for higher radiative parameter. Temperature field is enhanced with increase in temperature ratio parameter.

Entropy in statistical energy analysis.

PubMed

Le Bot, Alain

2009-03-01

In this paper, the second principle of thermodynamics is discussed in the framework of statistical energy analysis (SEA). It is shown that the "vibrational entropy" and the "vibrational temperature" of sub-systems only depend on the vibrational energy and the number of resonant modes. A SEA system can be described as a thermodynamic system slightly out of equilibrium. In steady-state condition, the entropy exchanged with exterior by sources and dissipation exactly balances the production of entropy by irreversible processes at interface between SEA sub-systems.

Gravitational Thermodynamics for Interstellar Gas and Weakly Degenerate Quantum Gas

NASA Astrophysics Data System (ADS)

Zhu, Ding Yu; Shen, Jian Qi

2016-03-01

The temperature distribution of an ideal gas in gravitational fields has been identified as a longstanding problem in thermodynamics and statistical physics. According to the principle of entropy increase (i.e., the principle of maximum entropy), we apply a variational principle to the thermodynamical entropy functional of an ideal gas and establish a relationship between temperature gradient and gravitational field strength. As an illustrative example, the temperature and density distributions of an ideal gas in two simple but typical gravitational fields (i.e., a uniform gravitational field and an inverse-square gravitational field) are considered on the basis of entropic and hydrostatic equilibrium conditions. The effect of temperature inhomogeneity in gravitational fields is also addressed for a weakly degenerate quantum gas (e.g., Fermi and Bose gas). The present gravitational thermodynamics of a gas would have potential applications in quantum fluids, e.g., Bose-Einstein condensates in Earth’s gravitational field and the temperature fluctuation spectrum in cosmic microwave background radiation.

Steepest entropy ascent quantum thermodynamic model of electron and phonon transport

NASA Astrophysics Data System (ADS)

Li, Guanchen; von Spakovsky, Michael R.; Hin, Celine

2018-01-01

An advanced nonequilibrium thermodynamic model for electron and phonon transport is formulated based on the steepest-entropy-ascent quantum thermodynamics framework. This framework, based on the principle of steepest entropy ascent (or the equivalent maximum entropy production principle), inherently satisfies the laws of thermodynamics and mechanics and is applicable at all temporal and spatial scales even in the far-from-equilibrium realm. Specifically, the model is proven to recover the Boltzmann transport equations in the near-equilibrium limit and the two-temperature model of electron-phonon coupling when no dispersion is assumed. The heat and mass transport at a temperature discontinuity across a homogeneous interface where the dispersion and coupling of electron and phonon transport are both considered are then modeled. Local nonequilibrium system evolution and nonquasiequilibrium interactions are predicted and the results discussed.

Configurational entropy: an improvement of the quasiharmonic approximation using configurational temperature.

PubMed

Nguyen, Phuong H; Derreumaux, Philippe

2012-01-14

One challenge in computational biophysics and biology is to develop methodologies able to estimate accurately the configurational entropy of macromolecules. Among many methods, the quasiharmonic approximation (QH) is most widely used as it is simple in both theory and implementation. However, it has been shown that this method becomes inaccurate by overestimating entropy for systems with rugged free energy landscapes. Here, we propose a simple method to improve the QH approximation, i.e., to reduce QH entropy. We approximate the potential energy landscape of the system by an effective harmonic potential, and request that this potential must produce exactly the configurational temperature of the system. Due to this constraint, the force constants associated with the effective harmonic potential are increased, or equivalently, entropy of motion governed by this effective harmonic potential is reduced. We also introduce the effective configurational temperature concept which can be used as an indicator to check the anharmonicity of the free energy landscape. To validate the new method we compare it with the recently developed expansion approximate method by calculating entropy of one simple model system and two peptides with 3 and 16 amino acids either in gas phase or in explicit solvent. We show that the new method appears to be a good choice in practice as it is a compromise between accuracy and computational speed. A modification of the expansion approximate method is also introduced and advantages are discussed in some detail.

Thermodynamic foundations of applications of ab initio methods for determination of the adsorbate equilibria: hydrogen at the GaN(0001) surface.

PubMed

Kempisty, Pawel; Strąk, Paweł; Sakowski, Konrad; Kangawa, Yoshihiro; Krukowski, Stanisław

2017-11-08

Thermodynamic foundations of ab initio modeling of vapor-solid and vapor-surface equilibria are introduced. The chemical potential change is divided into enthalpy and entropy terms. The enthalpy path passes through vapor-solid transition at zero temperature. The entropy path avoids the singular point at zero temperature passing a solid-vapor transition under normal conditions, where evaporation entropy is employed. In addition, the thermal changes are calculated. The chemical potential difference contribution of the following terms: vaporization enthalpy, vaporization entropy, the temperature-entropy related change, the thermal enthalpy change and mechanical pressure is obtained. The latter term is negligibly small for the pressure typical for epitaxy. The thermal enthalpy change is two orders smaller than the first three terms which have to be taken into account explicitly. The configurational vaporization entropy change is derived for adsorption processes. The same formulation is derived for vapor-surface equilibria using hydrogen at the GaN(0001) surface as an example. The critical factor is the dependence of the enthalpy of evaporation (desorption energy) on the pinning of the Fermi level bringing a drastic change of the value from 2.24 eV to -2.38 eV. In addition it is shown that entropic contributions considerable change the hydrogen equilibrium pressure over the GaN(0001) surface by several orders of magnitude. Thus a complete and exact formulation of vapor-solid and vapor-surface equilibria is presented.

Shannon-entropy-based nonequilibrium "entropic" temperature of a general distribution.

PubMed

Narayanan, K R; Srinivasa, A R

2012-03-01

The concept of temperature is one of the key ideas in describing the thermodynamical properties of systems. In classical statistical mechanics of ideal gases, the notion of temperature can be described in at least two different ways: the kinetic temperature (related to the average kinetic energy of the particles) and the thermodynamic temperature (related to the ratio between infinitesimal changes in entropy and energy). For the Boltzmann distribution, the two notions lead to the same result. However, for nonequilibrium phenomena, while the kinetic temperature has been commonly used both for theoretical and simulation purposes, there appears to be no corresponding general definition of thermodynamic or entropic temperature. In this paper, we consider the statistical or Shannon entropy of a system and use the "de Bruijn identity" from information theory (see Appendix A 2 for a derivation of this identity) to show that it is possible to define a "Shannon temperature" or "entropic temperature" T for a nonequilibrium system as the ratio between the average curvature of the Hamiltonian function associated with the system and the trace of the Fisher information matrix of the nonequilibrium probability distribution (see Appendix A 1 for a definition of the Fisher information). We show that this definition subsumes many other attempts at defining entropic temperatures for nonequilibrium systems and is not restricted to equilibrium or near equilibrium systems. Intuitively, the gist of our approach is to use the Shannon or Gibbs entropy of a system and make use of the relation dS=dQ(rev)/T as a definition of temperature. We achieve this by positing a statistical notion of infinitesimal heating as the addition of uncorrelated random variables (in a special way). As an example of the utility of such a definition, we obtain the nonequilibrium entropic temperature for a system satisfying the Langevin equations. For such a system, we show that while the kinetic temperature is related to the changes in the energy of the system, the entropic or Shannon temperature is related to the changes in the entropy of the system. We show that this notion, together with the well known Cramer-Rao inequality in statistics demonstrates the validity of the second law of thermodynamics for such a nonequilibrium system.

Informational temperature concept and the nature of self-organization

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

Lin, Shu-Kun

1996-12-31

Self-organization phenomena are spontaneous processes. Their behavior should be governed by the second law of thermodynamics. The dissipative structure theory of the Prigogine school of thermodynamics claims that {open_quotes}order out of chaos{close_quotes} through {open_quotes}self-organization{close_quotes} and challenges the validity of the second law of thermodynamics. Unfortunately this theory is questionable. Therefore we have to reconsider the related fundamental theoretical problems. Informational entropy (S) and information (I) are related by S = S{sub max} - I, where S{sub max} is the maximum informational entropy. This conforms with the broadly accepted definition that entropy is the information loss. As informational entropy concept hasmore » been proved to be useful, it will be convenient to define an informational temperature, T{sub I}. This can be related to energy E and the informational entropy S. Information registration is a process of {Delta}I > 0, or {Delta}S < 0, and involves the energetically excited states ({Delta}E > 0). Therefore, T{sub I} is negative, and has the opposite sign of the conventional thermodynamic temperature, T. This concept is useful for clarifying the concepts of {open_quotes}order{close_quotes} and {open_quotes}disorder{close_quotes} of static structures and characterizing many typical information loss processes of self-organization.« less

Thermodynamics of finite systems: a key issues review

NASA Astrophysics Data System (ADS)

Swendsen, Robert H.

2018-07-01

A little over ten years ago, Campisi, and Dunkel and Hilbert, published papers claiming that the Gibbs (volume) entropy of a classical system was correct, and that the Boltzmann (surface) entropy was not. They claimed further that the quantum version of the Gibbs entropy was also correct, and that the phenomenon of negative temperatures was thermodynamically inconsistent. Their work began a vigorous debate of exactly how the entropy, both classical and quantum, should be defined. The debate has called into question the basis of thermodynamics, along with fundamental ideas such as whether heat always flows from hot to cold. The purpose of this paper is to sum up the present status—admittedly from my point of view. I will show that standard thermodynamics, with some minor generalizations, is correct, and the alternative thermodynamics suggested by Hilbert, Hänggi, and Dunkel is not. Heat does not flow from cold to hot. Negative temperatures are thermodynamically consistent. The small ‘errors’ in the Boltzmann entropy that started the whole debate are shown to be a consequence of the micro-canonical assumption of an energy distribution of zero width. Improved expressions for the entropy are found when this assumption is abandoned.

Generation of skeletal mechanism by means of projected entropy participation indices

NASA Astrophysics Data System (ADS)

Paolucci, Samuel; Valorani, Mauro; Ciottoli, Pietro Paolo; Galassi, Riccardo Malpica

2017-11-01

When the dynamics of reactive systems develop very-slow and very-fast time scales separated by a range of active time scales, with gaps in the fast/active and slow/active time scales, then it is possible to achieve multi-scale adaptive model reduction along-with the integration of the ODEs using the G-Scheme. The scheme assumes that the dynamics is decomposed into active, slow, fast, and invariant subspaces. We derive expressions that establish a direct link between time scales and entropy production by using estimates provided by the G-Scheme. To calculate the contribution to entropy production, we resort to a standard model of a constant pressure, adiabatic, batch reactor, where the mixture temperature of the reactants is initially set above the auto-ignition temperature. Numerical experiments show that the contribution to entropy production of the fast subspace is of the same magnitude as the error threshold chosen for the identification of the decomposition of the tangent space, and the contribution of the slow subspace is generally much smaller than that of the active subspace. The information on entropy production associated with reactions within each subspace is used to define an entropy participation index that is subsequently utilized for model reduction.

REMARKS ON THE MAXIMUM ENTROPY METHOD APPLIED TO FINITE TEMPERATURE LATTICE QCD.

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

UMEDA, T.; MATSUFURU, H.

2005-07-25

We make remarks on the Maximum Entropy Method (MEM) for studies of the spectral function of hadronic correlators in finite temperature lattice QCD. We discuss the virtues and subtlety of MEM in the cases that one does not have enough number of data points such as at finite temperature. Taking these points into account, we suggest several tests which one should examine to keep the reliability for the results, and also apply them using mock and lattice QCD data.

On q-non-extensive statistics with non-Tsallisian entropy

NASA Astrophysics Data System (ADS)

Jizba, Petr; Korbel, Jan

2016-02-01

We combine an axiomatics of Rényi with the q-deformed version of Khinchin axioms to obtain a measure of information (i.e., entropy) which accounts both for systems with embedded self-similarity and non-extensivity. We show that the entropy thus obtained is uniquely solved in terms of a one-parameter family of information measures. The ensuing maximal-entropy distribution is phrased in terms of a special function known as the Lambert W-function. We analyze the corresponding "high" and "low-temperature" asymptotics and reveal a non-trivial structure of the parameter space. Salient issues such as concavity and Schur concavity of the new entropy are also discussed.

Polycrystalline elastic moduli of a high-entropy alloy at cryogenic temperatures

DOE PAGES

Haglund, A.; Koehler, M.; Catoor, D.; ...

2014-12-05

A FCC high-entropy alloy (HEA) that exhibits strong temperature dependence of strength at low homologous temperatures in sharp contrast to pure FCC metals like Ni that show weak temperature dependence is CrMnCoFeNi. In order to understand this behavior, elastic constants were determined as a function of temperature. From 300 K down to 55 K, the shear modulus (G) of the HEA changes by only 8%, increasing from 80 to 86 GPa. Moreover, this temperature dependence is weaker than that of FCC Ni, whose G increases by 12% (81–91 GPa). Therefore, the uncharacteristic temperature-dependence of the strength of the HEA ismore » not due to the temperature dependence of its shear modulus.« less

Thermalization of topological entropy after a quantum quench

NASA Astrophysics Data System (ADS)

Zeng, Yu; Hamma, Alioscia; Fan, Heng

2016-09-01

Topologically ordered quantum phases are robust in the sense that perturbations in the Hamiltonian of the system will not change the topological nature of the ground-state wave function. However, in order to exploit topological order for applications such as self-correcting quantum memories and information processing, these states need to be also robust both dynamically and at finite temperature in the presence of an environment. It is well known that systems like the toric code in two spatial dimensions are fragile in temperature. In this paper, we show a completely analytic treatment of the toric code away from equilibrium, after a quantum quench of the system Hamiltonian. We show that, despite being subject to unitary evolution (and at zero temperature), the long-time behavior of the topological entropy is thermal, therefore vanishing. If the quench preserves a local gauge structure, there is a residual long-lived topological entropy. This also is the thermal behavior in presence of such gauge constraints. The result is obtained by studying the time evolution of the topological 2-Rényi entropy in a fully analytical, exact way.

Elastic moduli and thermal expansion coefficients of medium-entropy subsystems of the CrMnFeCoNi high-entropy alloy

DOE PAGES

Laplanche, Guillaume; Gadaud, P.; Barsch, C.; ...

2018-02-23

Elastic moduli of a set of equiatomic alloys (CrFeCoNi, CrCoNi, CrFeNi, FeCoNi, MnCoNi, MnFeNi, and CoNi), which are medium-entropy subsystems of the CrMnFeCoNi high-entropy alloy were determined as a function of temperature over the range 293 K–1000 K. Thermal expansion coefficients were determined for these alloys over the temperature range 100 K–673 K. All alloys were single-phase and had the face-centered cubic (FCC) crystal structure, except CrFeNi which is a two-phase alloy containing a small amount of body-centered cubic (BCC) precipitates in a FCC matrix. The temperature dependences of thermal expansion coefficients and elastic moduli obtained here are useful formore » quantifying fundamental aspects such as solid solution strengthening, and for structural analysis/design. Furthermore, using the above results, the yield strengths reported in literature for these alloys were normalized by their shear moduli to reveal the influence of shear modulus on solid solution strengthening.« less

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.

Holographic entanglement entropy and entanglement thermodynamics of 'black' non-susy D3 brane

NASA Astrophysics Data System (ADS)

Bhattacharya, Aranya; Roy, Shibaji

2018-06-01

Like BPS D3 brane, the non-supersymmetric (non-susy) D3 brane of type IIB string theory is also known to have a decoupling limit and leads to a non-supersymmetric AdS/CFT correspondence. The throat geometry in this case represents a QFT which is neither conformal nor supersymmetric. The 'black' version of the non-susy D3 brane in the decoupling limit describes a QFT at finite temperature. Here we first compute the entanglement entropy for small subsystem of such QFT from the decoupled geometry of 'black' non-susy D3 brane using holographic technique. Then we study the entanglement thermodynamics for the weakly excited states of this QFT from the asymptotically AdS geometry of the decoupled 'black' non-susy D3 brane. We observe that for small subsystem this background indeed satisfies a first law like relation with a universal (entanglement) temperature inversely proportional to the size of the subsystem and an (entanglement) pressure normal to the entangling surface. Finally we show how the entanglement entropy makes a cross-over to the thermal entropy at high temperature.

Quantifying networks complexity from information geometry viewpoint

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

Felice, Domenico, E-mail: domenico.felice@unicam.it; Mancini, Stefano; INFN-Sezione di Perugia, Via A. Pascoli, I-06123 Perugia

We consider a Gaussian statistical model whose parameter space is given by the variances of random variables. Underlying this model we identify networks by interpreting random variables as sitting on vertices and their correlations as weighted edges among vertices. We then associate to the parameter space a statistical manifold endowed with a Riemannian metric structure (that of Fisher-Rao). Going on, in analogy with the microcanonical definition of entropy in Statistical Mechanics, we introduce an entropic measure of networks complexity. We prove that it is invariant under networks isomorphism. Above all, considering networks as simplicial complexes, we evaluate this entropy onmore » simplexes and find that it monotonically increases with their dimension.« less

Der II. Hauptsatz der Wärmelehre

NASA Astrophysics Data System (ADS)

Heintze, Joachim

Wir haben in (4.44) den II. Hauptsatz als empirische Tatsache folgendermaßen formuliert: (i) Wärmeenergie geht von selbst nur von einem wärmeren Körper auf einen kälteren über, niemals in der umgekehrten Richtung. Nun werden wir beweisen, dass sich aus diesem Prinzip folgende äquivalente Formulierungen für den II. Hauptsatz ableiten lassen: (ii) Es ist unmöglich, ein Perpetuum mobile zweiter Art zu bauen, d. h. eine Maschine, die fortlaufend Wärmeenergie vollständig in mechanische Arbeit umsetzen kann. Eine Wärmekraftmaschine, die einen Kreisprozess mit der höchsten Temperatur Tw und der niedrigsten Temperatur Tk durchläuft, hat höchstens den Carnotschen Wirkungsgrad c = (Tw - Tk)/Tw. Wenn in der Maschine nur reversible Prozesse ablaufen, die gesamte Wärmezufuhr bei der Temperatur Tw erfolgt und ausschließlich bei der Temperatur Tw gekühlt wird, ist ihr Wirkungsgrad = C. Es gibt keine Wärmekraftmaschine, die eine bessere Ausnutzung der Wärmeenergie ermöglicht. (iv) In jedem thermodynamischen System existiert die Zustandsgröße Entropie, definiert durch ihr Differential dS = (dQrev)/T . Entropie kann erzeugt, aber nicht vernichtet werden. Bei Zustandsänderungen, die in einem abgeschlossenen System ablaufen, nimmt die Entropie entweder zu (irreversible Prozesse), oder sie bleibt konstant (reversible Prozesse). Im Anschluss an (iii) werden wir zur Definition der thermodynamischen Temperatur und bei der Diskussion von (iv) zu einem tieferen Verständnis der Entropie gelangen. Es zeigt sich, dass die Entropie das eigentliche Bindeglied zwischen Mechanik und Wärmelehre darstellt. Am Ende des Kapitels werden wir einige Anwendungen des II. Hauptsatzes betrachten.

Observation of Dipolar Spin-Exchange Interactions with Polar Molecules in a Lattice

DTIC Science & Technology

2013-01-01

extend beyond nearest neighbours. This allows coherent spin dynamics to persist even for gases with relatively high entropy and low lattice filling...dynamics to persist even for gases with relatively high entropy and low lat- tice filling. While measured effects of dipolar interactions in ultracold...limits superexchange to nearest-neighbor interactions and requires extremely low temperature and entropy . In contrast, long-range dipolar

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.

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.

Shear viscosity to entropy density ratios and implications for (im)perfect fluidity in Fermionic and Bosonic superfluids

NASA Astrophysics Data System (ADS)

Boyack, Rufus; Guo, Hao; Levin, K.

2015-03-01

Recent experiments on both unitary Fermi gases and high temperature superconductors (arxiv:1410.4835 [cond-mat.quant-gas], arxiv:1409.5820 [cond-mat.str-el].) have led to renewed interest in near perfect fluidity in condensed matter systems. This is quantified by studying the ratio of shear viscosity to entropy density. In this talk we present calculations of this ratio in homogeneous bosonic and fermionic superfluids, with the latter ranging from BCS to BEC. While the shear viscosity exhibits a power law (for bosons) or exponential suppression (for fermions), a similar dependence is found for the respective entropy densities. As a result, strict BCS and (true) bosonic superfluids have an analogous viscosity to entropy density ratio, behaving linearly with temperature times the (T-dependent) dissipation rate; this is characteristic of imperfect fluidity in weakly coupled fluids. This is contrasted with the behavior of fermions at unitarity which we argue is a consequence of additional terms in the entropy density thereby leading to more perfect fluidity. (arXiv:1407.7572v1 [cond-mat.quant-gas])

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.

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.

Metastable high-entropy dual-phase alloys overcome the strength-ductility trade-off.

PubMed

Li, Zhiming; Pradeep, Konda Gokuldoss; Deng, Yun; Raabe, Dierk; Tasan, Cemal Cem

2016-06-09

Metals have been mankind's most essential materials for thousands of years; however, their use is affected by ecological and economical concerns. Alloys with higher strength and ductility could alleviate some of these concerns by reducing weight and improving energy efficiency. However, most metallurgical mechanisms for increasing strength lead to ductility loss, an effect referred to as the strength-ductility trade-off. Here we present a metastability-engineering strategy in which we design nanostructured, bulk high-entropy alloys with multiple compositionally equivalent high-entropy phases. High-entropy alloys were originally proposed to benefit from phase stabilization through entropy maximization. Yet here, motivated by recent work that relaxes the strict restrictions on high-entropy alloy compositions by demonstrating the weakness of this connection, the concept is overturned. We decrease phase stability to achieve two key benefits: interface hardening due to a dual-phase microstructure (resulting from reduced thermal stability of the high-temperature phase); and transformation-induced hardening (resulting from the reduced mechanical stability of the room-temperature phase). This combines the best of two worlds: extensive hardening due to the decreased phase stability known from advanced steels and massive solid-solution strengthening of high-entropy alloys. In our transformation-induced plasticity-assisted, dual-phase high-entropy alloy (TRIP-DP-HEA), these two contributions lead respectively to enhanced trans-grain and inter-grain slip resistance, and hence, increased strength. Moreover, the increased strain hardening capacity that is enabled by dislocation hardening of the stable phase and transformation-induced hardening of the metastable phase produces increased ductility. This combined increase in strength and ductility distinguishes the TRIP-DP-HEA alloy from other recently developed structural materials. This metastability-engineering strategy should thus usefully guide design in the near-infinite compositional space of high-entropy alloys.

Metastable high-entropy dual-phase alloys overcome the strength-ductility trade-off

NASA Astrophysics Data System (ADS)

Li, Zhiming; Pradeep, Konda Gokuldoss; Deng, Yun; Raabe, Dierk; Tasan, Cemal Cem

2016-06-01

Metals have been mankind’s most essential materials for thousands of years; however, their use is affected by ecological and economical concerns. Alloys with higher strength and ductility could alleviate some of these concerns by reducing weight and improving energy efficiency. However, most metallurgical mechanisms for increasing strength lead to ductility loss, an effect referred to as the strength-ductility trade-off. Here we present a metastability-engineering strategy in which we design nanostructured, bulk high-entropy alloys with multiple compositionally equivalent high-entropy phases. High-entropy alloys were originally proposed to benefit from phase stabilization through entropy maximization. Yet here, motivated by recent work that relaxes the strict restrictions on high-entropy alloy compositions by demonstrating the weakness of this connection, the concept is overturned. We decrease phase stability to achieve two key benefits: interface hardening due to a dual-phase microstructure (resulting from reduced thermal stability of the high-temperature phase); and transformation-induced hardening (resulting from the reduced mechanical stability of the room-temperature phase). This combines the best of two worlds: extensive hardening due to the decreased phase stability known from advanced steels and massive solid-solution strengthening of high-entropy alloys. In our transformation-induced plasticity-assisted, dual-phase high-entropy alloy (TRIP-DP-HEA), these two contributions lead respectively to enhanced trans-grain and inter-grain slip resistance, and hence, increased strength. Moreover, the increased strain hardening capacity that is enabled by dislocation hardening of the stable phase and transformation-induced hardening of the metastable phase produces increased ductility. This combined increase in strength and ductility distinguishes the TRIP-DP-HEA alloy from other recently developed structural materials. This metastability-engineering strategy should thus usefully guide design in the near-infinite compositional space of high-entropy alloys.

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

PubMed

Naghavi, S Shahab; Emery, Antoine A; Hansen, Heine A; Zhou, Fei; Ozolins, Vidvuds; Wolverton, Chris

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 Ce 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.Solid-state entropy of reduction increases the thermodynamic efficiency of ceria for two-step thermochemical water splitting. Here, the authors report a large and different source of entropy, the onsite electronic configurational entropy arising from coupling between orbital and spin angular momenta in f orbitals.

Entanglement entropy in a boundary impurity model.

PubMed

Levine, G C

2004-12-31

Boundary impurities are known to dramatically alter certain bulk properties of (1+1)-dimensional strongly correlated systems. The entanglement entropy of a zero temperature Luttinger liquid bisected by a single impurity is computed using a novel finite size scaling or bosonization scheme. For a Luttinger liquid of length 2L and UV cutoff epsilon, the boundary impurity correction (deltaSimp) to the logarithmic entanglement entropy (Sent proportional, variant lnL/epsilon scales as deltaSimp approximately yrlnL/epsilon, where yr is the renormalized backscattering coupling constant. In this way, the entanglement entropy within a region is related to scattering through the region's boundary. In the repulsive case (g<1), deltaSimp diverges (negatively) suggesting that the entropy vanishes. Our results are consistent with the recent conjecture that entanglement entropy decreases irreversibly along renormalization group flow.

Effect of electron count and chemical complexity in the Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor.

PubMed

von Rohr, Fabian; Winiarski, Michał J; Tao, Jing; Klimczuk, Tomasz; Cava, Robert Joseph

2016-11-15

High-entropy alloys are made from random mixtures of principal elements on simple lattices, stabilized by a high mixing entropy. The recently discovered body-centered cubic (BCC) Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor appears to display properties of both simple crystalline intermetallics and amorphous materials; e.g., it has a well-defined superconducting transition along with an exceptional robustness against disorder. Here we show that the valence electron count dependence of the superconducting transition temperature in the high-entropy alloy falls between those of analogous simple solid solutions and amorphous materials and test the effect of alloy complexity on the superconductivity. We propose high-entropy alloys as excellent intermediate systems for studying superconductivity as it evolves between crystalline and amorphous materials.

An alternative expression to the Sackur-Tetrode entropy formula for an ideal gas

NASA Astrophysics Data System (ADS)

Nagata, Shoichi

2018-03-01

An expression for the entropy of a monoatomic classical ideal gas is known as the Sackur-Tetrode equation. This pioneering investigation about 100 years ago incorporates quantum considerations. The purpose of this paper is to provide an alternative expression for the entropy in terms of the Heisenberg uncertainty relation. The analysis is made on the basis of fluctuation theory, for a canonical system in thermal equilibrium at temperature T. This new formula indicates manifestly that the entropy of macroscopic world is recognized as a measure of uncertainty in microscopic quantum world. The entropy in the Sackur-Tetrode equation can be re-interpreted from a different perspective viewpoint. The emphasis is on the connection between the entropy and the uncertainty relation in quantum consideration.

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

Entropy of the Bose-Einstein-condensate ground state: Correlation versus ground-state entropy

NASA Astrophysics Data System (ADS)

Kim, Moochan B.; Svidzinsky, Anatoly; Agarwal, Girish S.; Scully, Marlan O.

2018-01-01

Calculation of the entropy of an ideal Bose-Einstein condensate (BEC) in a three-dimensional trap reveals unusual, previously unrecognized, features of the canonical ensemble. It is found that, for any temperature, the entropy of the Bose gas is equal to the entropy of the excited particles although the entropy of the particles in the ground state is nonzero. We explain this by considering the correlations between the ground-state particles and particles in the excited states. These correlations lead to a correlation entropy which is exactly equal to the contribution from the ground state. The correlations themselves arise from the fact that we have a fixed number of particles obeying quantum statistics. We present results for correlation functions between the ground and excited states in a Bose gas, so as to clarify the role of fluctuations in the system. We also report the sub-Poissonian nature of the ground-state fluctuations.

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.

The viscosity to entropy ratio: From string theory motivated bounds to warm dense matter

DOE PAGES

Faussurier, G.; Libby, S. B.; Silvestrelli, P. L.

2014-07-04

Here, we study the ratio of viscosity to entropy density in Yukawa one-component plasmas as a function of coupling parameter at fixed screening, and in realistic warm dense matter models as a function of temperature at fixed density. In these two situations, the ratio is minimized for values of the coupling parameters that depend on screening, and for temperatures that in turn depend on density and material. In this context, we also examine Rosenfeld arguments relating transport coefficients to excess reduced entropy for Yukawa one-component plasmas. For these cases we show that this ratio is always above the lower-bound conjecturemore » derived from string theory ideas.« less

Excess entropy and crystallization in Stillinger-Weber and Lennard-Jones fluids

NASA Astrophysics Data System (ADS)

Dhabal, Debdas; Nguyen, Andrew Huy; Singh, Murari; Khatua, Prabir; Molinero, Valeria; Bandyopadhyay, Sanjoy; Chakravarty, Charusita

2015-10-01

Molecular dynamics simulations are used to contrast the supercooling and crystallization behaviour of monatomic liquids that exemplify the transition from simple to anomalous, tetrahedral liquids. As examples of simple fluids, we use the Lennard-Jones (LJ) liquid and a pair-dominated Stillinger-Weber liquid (SW16). As examples of tetrahedral, water-like fluids, we use the Stillinger-Weber model with variable tetrahedrality parameterized for germanium (SW20), silicon (SW21), and water (SW23.15 or mW model). The thermodynamic response functions show clear qualitative differences between simple and water-like liquids. For simple liquids, the compressibility and the heat capacity remain small on isobaric cooling. The tetrahedral liquids in contrast show a very sharp rise in these two response functions as the lower limit of liquid-phase stability is reached. While the thermal expansivity decreases with temperature but never crosses zero in simple liquids, in all three tetrahedral liquids at the studied pressure, there is a temperature of maximum density below which thermal expansivity is negative. In contrast to the thermodynamic response functions, the excess entropy on isobaric cooling does not show qualitatively different features for simple and water-like liquids; however, the slope and curvature of the entropy-temperature plots reflect the heat capacity trends. Two trajectory-based computational estimation methods for the entropy and the heat capacity are compared for possible structural insights into supercooling, with the entropy obtained from thermodynamic integration. The two-phase thermodynamic estimator for the excess entropy proves to be fairly accurate in comparison to the excess entropy values obtained by thermodynamic integration, for all five Lennard-Jones and Stillinger-Weber liquids. The entropy estimator based on the multiparticle correlation expansion that accounts for both pair and triplet correlations, denoted by Strip, is also studied. Strip is a good entropy estimator for liquids where pair and triplet correlations are important such as Ge and Si, but loses accuracy for purely pair-dominated liquids, like LJ fluid, or near the crystallization temperature (Tthr). Since local tetrahedral order is compatible with both liquid and crystalline states, the reorganisation of tetrahedral liquids is accompanied by a clear rise in the pair, triplet, and thermodynamic contributions to the heat capacity, resulting in the heat capacity anomaly. In contrast, the pair-dominated liquids show increasing dominance of triplet correlations on approaching crystallization but no sharp rise in either the pair or thermodynamic heat capacities.

Casimir self-entropy of a spherical electromagnetic δ -function shell

NASA Astrophysics Data System (ADS)

Milton, Kimball A.; Kalauni, Pushpa; Parashar, Prachi; Li, Yang

2017-10-01

In this paper we continue our program of computing Casimir self-entropies of idealized electrical bodies. Here we consider an electromagnetic δ -function sphere ("semitransparent sphere") whose electric susceptibility has a transverse polarization with arbitrary strength. Dispersion is incorporated by a plasma-like model. In the strong-coupling limit, a perfectly conducting spherical shell is realized. We compute the entropy for both low and high temperatures. The transverse electric self-entropy is negative as expected, but the transverse magnetic self-entropy requires ultraviolet and infrared renormalization (subtraction), and, surprisingly, is only positive for sufficiently strong coupling. Results are robust under different regularization schemes. These rather surprising findings require further investigation.

Entropy of single-file water in (6,6) carbon nanotubes.

PubMed

Waghe, Aparna; Rasaiah, Jayendran C; Hummer, Gerhard

2012-07-28

We used molecular dynamics simulations to investigate the thermodynamics of filling of a (6,6) open carbon nanotube (diameter D = 0.806 nm) solvated in TIP3P water over a temperature range from 280 K to 320 K at atmospheric pressure. In simulations of tubes with slightly weakened carbon-water attractive interactions, we observed multiple filling and emptying events. From the water occupancy statistics, we directly obtained the free energy of filling, and from its temperature dependence the entropy of filling. We found a negative entropy of about -1.3 k(B) per molecule for filling the nanotube with a hydrogen-bonded single-file chain of water molecules. The entropy of filling is nearly independent of the strength of the attractive carbon-water interactions over the range studied. In contrast, the energy of transfer depends strongly on the carbon-water attraction strength. These results are in good agreement with entropies of about -0.5 k(B) per water molecule obtained from grand-canonical Monte Carlo calculations of water in quasi-infinite tubes in vacuum under periodic boundary conditions. Overall, for realistic carbon-water interactions we expect that at ambient conditions filling of a (6,6) carbon nanotube open to a water reservoir is driven by a favorable decrease in energy, and opposed by a small loss of water entropy.

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

Fast estimate of Hartley entropy in image sharpening

NASA Astrophysics Data System (ADS)

Krbcová, Zuzana; Kukal, Jaromír.; Svihlik, Jan; Fliegel, Karel

2016-09-01

Two classes of linear IIR filters: Laplacian of Gaussian (LoG) and Difference of Gaussians (DoG) are frequently used as high pass filters for contextual vision and edge detection. They are also used for image sharpening when linearly combined with the original image. Resulting sharpening filters are radially symmetric in spatial and frequency domains. Our approach is based on the radial approximation of unknown optimal filter, which is designed as a weighted sum of Gaussian filters with various radii. The novel filter is designed for MRI image enhancement where the image intensity represents anatomical structure plus additive noise. We prefer the gradient norm of Hartley entropy of whole image intensity as a measure which has to be maximized for the best sharpening. The entropy estimation procedure is as fast as FFT included in the filter but this estimate is a continuous function of enhanced image intensities. Physically motivated heuristic is used for optimum sharpening filter design by its parameter tuning. Our approach is compared with Wiener filter on MRI images.

Entropy and cosmology.

NASA Astrophysics Data System (ADS)

Zucker, M. H.

This paper is a critical analysis and reassessment of entropic functioning as it applies to the question of whether the ultimate fate of the universe will be determined in the future to be "open" (expanding forever to expire in a big chill), "closed" (collapsing to a big crunch), or "flat" (balanced forever between the two). The second law of thermodynamics declares that entropy can only increase and that this principle extends, inevitably, to the universe as a whole. This paper takes the position that this extension is an unwarranted projection based neither on experience nonfact - an extrapolation that ignores the powerful effect of a gravitational force acting within a closed system. Since it was originally presented by Clausius, the thermodynamic concept of entropy has been redefined in terms of "order" and "disorder" - order being equated with a low degree of entropy and disorder with a high degree. This revised terminology more subjective than precise, has generated considerable confusion in cosmology in several critical instances. For example - the chaotic fireball of the big bang, interpreted by Stephen Hawking as a state of disorder (high entropy), is infinitely hot and, thermally, represents zero entropy (order). Hawking, apparently focusing on the disorderly "chaotic" aspect, equated it with a high degree of entropy - overlooking the fact that the universe is a thermodynamic system and that the key factor in evaluating the big-bang phenomenon is the infinitely high temperature at the early universe, which can only be equated with zero entropy. This analysis resolves this confusion and reestablishes entropy as a cosmological function integrally linked to temperature. The paper goes on to show that, while all subsystems contained within the universe require external sources of energization to have their temperatures raised, this requirement does not apply to the universe as a whole. The universe is the only system that, by itself can raise its own temperature and thus, by itself; reverse entropy. The vast encompassing gravitational forces that the universe has at its disposal, forces that dominate the phase of contraction, provide the compacting, compressive mechanism that regenerates heat in an expanded, cooled universe and decreases entropy. And this phenomenon takes place without diminishing or depleting the finite amount of mass/energy with which the universe began. The fact that the universe can reverse the entropic process leads to possibilities previously ignored when assessing which of the three models (open, closed, of flat) most probably represents the future of the universe. After analyzing the models, the conclusion reached here is that the open model is only an expanded version of the closed model and therefore is not open, and the closed model will never collapse to a big crunch and, therefore, is not closed. Which leaves a modified model, oscillating forever between limited phases of expansion and contraction (a universe in "dynamic equilibrium") as the only feasible choice.

Thermality and excited state Rényi entropy in two-dimensional CFT

NASA Astrophysics Data System (ADS)

Lin, Feng-Li; Wang, Huajia; Zhang, Jia-ju

2016-11-01

We evaluate one-interval Rényi entropy and entanglement entropy for the excited states of two-dimensional conformal field theory (CFT) on a cylinder, and examine their differences from the ones for the thermal state. We assume the interval to be short so that we can use operator product expansion (OPE) of twist operators to calculate Rényi entropy in terms of sum of one-point functions of OPE blocks. We find that the entanglement entropy for highly excited state and thermal state behave the same way after appropriate identification of the conformal weight of the state with the temperature. However, there exists no such universal identification for the Rényi entropy in the short-interval expansion. Therefore, the highly excited state does not look thermal when comparing its Rényi entropy to the thermal state one. As the Rényi entropy captures the higher moments of the reduced density matrix but the entanglement entropy only the average, our results imply that the emergence of thermality depends on how refined we look into the entanglement structure of the underlying pure excited state.

Direct measurement of the electrocaloric effect in poly(vinylidene fluoride-trifluoroethylene-chlorotrifluoroethylene) terpolymer films

NASA Astrophysics Data System (ADS)

Basso, Vittorio; Russo, Florence; Gerard, Jean-François; Pruvost, Sébastien

2013-11-01

We investigated the entropy change in poly(vinylidene fluoride-trifluoroethylene-chlorotrifluoroethylene) (P(VDF-TrFE-CTFE)) films in the temperature range between -5 ∘C and 60 ∘C by direct heat flux calorimetry using Peltier cell heat flux sensors. At the electric field E = 50 MVm-1 the isothermal entropy change attains a maximum of |Δs|=4.2 Jkg-1K-1 at 31∘C with an adiabatic temperature change ΔTad=1.1 K. At temperatures below the maximum, in the range from 25 ∘C to -5 ∘C, the entropy change |Δs | rapidly decreases and the unipolar P vs E relationship becomes hysteretic. This phenomenon is interpreted as the fact that the fluctuations of the polar segments of the polymer chain, responsible for the electrocaloric effect ECE in the polymer, becomes progressively frozen below the relaxor transition.

Hyperbolic heat conduction, effective temperature, and third law for nonequilibrium systems with heat flux

NASA Astrophysics Data System (ADS)

Sobolev, S. L.

2018-02-01

Some analogies between different nonequilibrium heat conduction models, particularly random walk, the discrete variable model, and the Boltzmann transport equation with the single relaxation time approximation, have been discussed. We show that, under an assumption of a finite value of the heat carrier velocity, these models lead to the hyperbolic heat conduction equation and the modified Fourier law with relaxation term. Corresponding effective temperature and entropy have been introduced and analyzed. It has been demonstrated that the effective temperature, defined as a geometric mean of the kinetic temperatures of the heat carriers moving in opposite directions, acts as a criterion for thermalization and is a nonlinear function of the kinetic temperature and heat flux. It is shown that, under highly nonequilibrium conditions when the heat flux tends to its maximum possible value, the effective temperature, heat capacity, and local entropy go to zero even at a nonzero equilibrium temperature. This provides a possible generalization of the third law to nonequilibrium situations. Analogies and differences between the proposed effective temperature and some other definitions of a temperature in nonequilibrium state, particularly for active systems, disordered semiconductors under electric field, and adiabatic gas flow, have been shown and discussed. Illustrative examples of the behavior of the effective temperature and entropy during nonequilibrium heat conduction in a monatomic gas and a strong shockwave have been analyzed.

Statistical Image Properties in Large Subsets of Traditional Art, Bad Art, and Abstract Art

PubMed Central

Redies, Christoph; Brachmann, Anselm

2017-01-01

Several statistical image properties have been associated with large subsets of traditional visual artworks. Here, we investigate some of these properties in three categories of art that differ in artistic claim and prestige: (1) Traditional art of different cultural origin from established museums and art collections (oil paintings and graphic art of Western provenance, Islamic book illustration and Chinese paintings), (2) Bad Art from two museums that collect contemporary artworks of lesser importance (© Museum Of Bad Art [MOBA], Somerville, and Official Bad Art Museum of Art [OBAMA], Seattle), and (3) twentieth century abstract art of Western provenance from two prestigious museums (Tate Gallery and Kunstsammlung Nordrhein-Westfalen). We measured the following four statistical image properties: the fractal dimension (a measure relating to subjective complexity); self-similarity (a measure of how much the sections of an image resemble the image as a whole), 1st-order entropy of edge orientations (a measure of how uniformly different orientations are represented in an image); and 2nd-order entropy of edge orientations (a measure of how independent edge orientations are across an image). As shown previously, traditional artworks of different styles share similar values for these measures. The values for Bad Art and twentieth century abstract art show a considerable overlap with those of traditional art, but we also identified numerous examples of Bad Art and abstract art that deviate from traditional art. By measuring statistical image properties, we quantify such differences in image composition for the first time. PMID:29118692

Statistical Image Properties in Large Subsets of Traditional Art, Bad Art, and Abstract Art.

PubMed

Redies, Christoph; Brachmann, Anselm

2017-01-01

Several statistical image properties have been associated with large subsets of traditional visual artworks. Here, we investigate some of these properties in three categories of art that differ in artistic claim and prestige: (1) Traditional art of different cultural origin from established museums and art collections (oil paintings and graphic art of Western provenance, Islamic book illustration and Chinese paintings), (2) Bad Art from two museums that collect contemporary artworks of lesser importance (© Museum Of Bad Art [MOBA], Somerville, and Official Bad Art Museum of Art [OBAMA], Seattle), and (3) twentieth century abstract art of Western provenance from two prestigious museums (Tate Gallery and Kunstsammlung Nordrhein-Westfalen). We measured the following four statistical image properties: the fractal dimension (a measure relating to subjective complexity); self-similarity (a measure of how much the sections of an image resemble the image as a whole), 1st-order entropy of edge orientations (a measure of how uniformly different orientations are represented in an image); and 2nd-order entropy of edge orientations (a measure of how independent edge orientations are across an image). As shown previously, traditional artworks of different styles share similar values for these measures. The values for Bad Art and twentieth century abstract art show a considerable overlap with those of traditional art, but we also identified numerous examples of Bad Art and abstract art that deviate from traditional art. By measuring statistical image properties, we quantify such differences in image composition for the first time.

Coherent entropy induced and acoustic noise separation in compact nozzles

NASA Astrophysics Data System (ADS)

Tao, Wenjie; Schuller, Thierry; Huet, Maxime; Richecoeur, Franck

2017-04-01

A method to separate entropy induced noise from an acoustic pressure wave in an harmonically perturbed flow through a nozzle is presented. It is tested on an original experimental setup generating simultaneously acoustic and temperature fluctuations in an air flow that is accelerated by a convergent nozzle. The setup mimics the direct and indirect noise contributions to the acoustic pressure field in a confined combustion chamber by producing synchronized acoustic and temperature fluctuations, without dealing with the complexity of the combustion process. It allows generating temperature fluctuations with amplitude up to 10 K in the frequency range from 10 to 100 Hz. The noise separation technique uses experiments with and without temperature fluctuations to determine the relative level of acoustic and entropy fluctuations in the system and to identify the nozzle response to these forcing waves. It requires multi-point measurements of acoustic pressure and temperature. The separation method is first validated with direct numerical simulations of the nonlinear Euler equations. These simulations are used to investigate the conditions for which the separation technique is valid and yield similar trends as the experiments for the investigated flow operating conditions. The separation method then gives successfully the acoustic reflection coefficient but does not recover the same entropy reflection coefficient as predicted by the compact nozzle theory due to the sensitivity of the method to signal noises in the explored experimental conditions. This methodology provides a framework for experimental investigation of direct and indirect combustion noises originating from synchronized perturbations.

Elastic moduli and thermal expansion coefficients of medium-entropy subsystems of the CrMnFeCoNi high-entropy alloy

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

Laplanche, Guillaume; Gadaud, P.; Barsch, C.

Elastic moduli of a set of equiatomic alloys (CrFeCoNi, CrCoNi, CrFeNi, FeCoNi, MnCoNi, MnFeNi, and CoNi), which are medium-entropy subsystems of the CrMnFeCoNi high-entropy alloy were determined as a function of temperature over the range 293 K–1000 K. Thermal expansion coefficients were determined for these alloys over the temperature range 100 K–673 K. All alloys were single-phase and had the face-centered cubic (FCC) crystal structure, except CrFeNi which is a two-phase alloy containing a small amount of body-centered cubic (BCC) precipitates in a FCC matrix. The temperature dependences of thermal expansion coefficients and elastic moduli obtained here are useful for quantifying fundamental aspects suchmore » as solid solution strengthening, and for structural analysis/design. Furthermore, using the above results, the yield strengths reported in literature for these alloys were normalized by their shear moduli to reveal the influence of shear modulus on solid solution strengthening.« less

Magnetic Stirling cycles - A new application for magnetic materials

NASA Technical Reports Server (NTRS)

Brown, G. V.

1977-01-01

There is the prospect of a fundamental new application for magnetic materials as the working substance in thermodynamic cycles. Recuperative cycles which use a rare-earth ferromagnetic material near its Curie point in the field of a superconducting magnet appear feasible for applications from below 20 K to above room temperature. The elements of the cycle, advanced in an earlier paper, are summarized. The basic advantages include high entropy density in the magnetic material, completely reversible processes, convenient control of the entropy by the applied field, the feature that heat transfer is possible during all processes, and the ability of the ideal cycle to attain Carnot efficiency. The mean field theory is used to predict the entropy of a ferromagnet in an applied field and also the isothermal entropy change and isentropic temperature change caused by applying a field. Results are presented for J = 7/2 and g = 2. The results for isentropic temperature change are compared with experimental data on Gd. Coarse mixtures of ferromagnetic materials with different Curie points are proposed to modify the path of the cycle in the T-S diagram in order to improve the efficiency or to increase the specific power.

Effect of electron count and chemical complexity in the Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor

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

von Rohr, Fabian; Winiarski, Michał J.; Tao, Jing

High-entropy alloys are made from random mixtures of principal elements on simple lattices, stabilized by a high mixing entropy. The recently discovered body-centered cubic (BCC) Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor appears to display properties of both simple crystalline intermetallics and amorphous materials; e.g., it has a well-defined superconducting transition along with an exceptional robustness against disorder. Here we show that the valence electron count dependence of the superconducting transition temperature in the high-entropy alloy falls between those of analogous simple solid solutions and amorphous materials and test the effect of alloy complexity on the superconductivity. We propose high-entropy alloys as excellentmore » intermediate systems for studying superconductivity as it evolves between crystalline and amorphous materials.« less

Entropy production in a photovoltaic cell

NASA Astrophysics Data System (ADS)

Ansari, Mohammad H.

2017-05-01

We evaluate entropy production in a photovoltaic cell that is modeled by four electronic levels resonantly coupled to thermally populated field modes at different temperatures. We use a formalism recently proposed, the so-called multiple parallel worlds, to consistently address the nonlinearity of entropy in terms of density matrix. Our result shows that entropy production is the difference between two flows: a semiclassical flow that linearly depends on occupational probabilities, and another flow that depends nonlinearly on quantum coherence and has no semiclassical analog. We show that entropy production in the cells depends on environmentally induced decoherence time and energy detuning. We characterize regimes where reversal flow of information takes place from a cold to hot bath. Interestingly, we identify a lower bound on entropy production, which sets limitations on the statistics of dissipated heat in the cells.

Effect of electron count and chemical complexity in the Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor

PubMed Central

von Rohr, Fabian; Winiarski, Michał J.; Tao, Jing; Klimczuk, Tomasz; Cava, Robert Joseph

2016-01-01

High-entropy alloys are made from random mixtures of principal elements on simple lattices, stabilized by a high mixing entropy. The recently discovered body-centered cubic (BCC) Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor appears to display properties of both simple crystalline intermetallics and amorphous materials; e.g., it has a well-defined superconducting transition along with an exceptional robustness against disorder. Here we show that the valence electron count dependence of the superconducting transition temperature in the high-entropy alloy falls between those of analogous simple solid solutions and amorphous materials and test the effect of alloy complexity on the superconductivity. We propose high-entropy alloys as excellent intermediate systems for studying superconductivity as it evolves between crystalline and amorphous materials. PMID:27803330

Effect of electron count and chemical complexity in the Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor

DOE PAGES

von Rohr, Fabian; Winiarski, Michał J.; Tao, Jing; ...

2016-11-01

High-entropy alloys are made from random mixtures of principal elements on simple lattices, stabilized by a high mixing entropy. The recently discovered body-centered cubic (BCC) Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor appears to display properties of both simple crystalline intermetallics and amorphous materials; e.g., it has a well-defined superconducting transition along with an exceptional robustness against disorder. Here we show that the valence electron count dependence of the superconducting transition temperature in the high-entropy alloy falls between those of analogous simple solid solutions and amorphous materials and test the effect of alloy complexity on the superconductivity. We propose high-entropy alloys as excellentmore » intermediate systems for studying superconductivity as it evolves between crystalline and amorphous materials.« less

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.

Complexity of the heart rhythm after heart transplantation by entropy of transition network for RR-increments of RR time intervals between heartbeats.

PubMed

Makowiec, Danuta; Struzik, Zbigniew; Graff, Beata; Wdowczyk-Szulc, Joanna; Zarczynska-Buchnowiecka, Marta; Gruchala, Marcin; Rynkiewicz, Andrzej

2013-01-01

Network models have been used to capture, represent and analyse characteristics of living organisms and general properties of complex systems. The use of network representations in the characterization of time series complexity is a relatively new but quickly developing branch of time series analysis. In particular, beat-to-beat heart rate variability can be mapped out in a network of RR-increments, which is a directed and weighted graph with vertices representing RR-increments and the edges of which correspond to subsequent increments. We evaluate entropy measures selected from these network representations in records of healthy subjects and heart transplant patients, and provide an interpretation of the results.

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

Wang-Landau method for calculating Rényi entropies in finite-temperature quantum Monte Carlo simulations.

PubMed

Inglis, Stephen; Melko, Roger G

2013-01-01

We implement a Wang-Landau sampling technique in quantum Monte Carlo (QMC) simulations for the purpose of calculating the Rényi entanglement entropies and associated mutual information. The algorithm converges an estimate for an analog to the density of states for stochastic series expansion QMC, allowing a direct calculation of Rényi entropies without explicit thermodynamic integration. We benchmark results for the mutual information on two-dimensional (2D) isotropic and anisotropic Heisenberg models, a 2D transverse field Ising model, and a three-dimensional Heisenberg model, confirming a critical scaling of the mutual information in cases with a finite-temperature transition. We discuss the benefits and limitations of broad sampling techniques compared to standard importance sampling methods.

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.

Synthesis and characterization of a new high entropy composite matrix

NASA Astrophysics Data System (ADS)

Popescu, G.; Matara, M. A.; Csaki, I.; Popescu, C. A.; Truşcă, R.

2016-06-01

Even if high entropy alloys were not reported in a scientific journal till 2003, these new alloys have been investigated since 1995 due to their high temperature properties. In the last years the synthesis of these alloys has been widely investigated. Thus, the present work has been carried out to produce a high entropy composite using an equiatomic AlCrFeMnNi high entropy alloy (HEA) matrix and graphite particles (Gr) as reinforcing material. The high entropy composite was obtained by powder metallurgy route using a planetary ball mill. The mechanically alloyed mixture was investigated by scanning electron microscopy (SEM). Microstructural investigation realized by SEM revealed the homogenous structure of the composite, with multiple phases and decreasing particles size, mostly reaching nanometric scale.

Entropy of adsorption of mixed surfactants from solutions onto the air/water interface

USGS Publications Warehouse

Chen, L.-W.; Chen, J.-H.; Zhou, N.-F.

1995-01-01

The partial molar entropy change for mixed surfactant molecules adsorbed from solution at the air/water interface has been investigated by surface thermodynamics based upon the experimental surface tension isotherms at various temperatures. Results for different surfactant mixtures of sodium dodecyl sulfate and sodium tetradecyl sulfate, decylpyridinium chloride and sodium alkylsulfonates have shown that the partial molar entropy changes for adsorption of the mixed surfactants were generally negative and decreased with increasing adsorption to a minimum near the maximum adsorption and then increased abruptly. The entropy decrease can be explained by the adsorption-orientation of surfactant molecules in the adsorbed monolayer and the abrupt entropy increase at the maximum adsorption is possible due to the strong repulsion between the adsorbed molecules.

Non-extensive entropy and properties of polaron in RbCl delta quantum dot under an applied electric field and Coulombic impurity

NASA Astrophysics Data System (ADS)

Tiotsop, M.; Fotue, A. J.; Fotsin, H. B.; Fai, L. C.

2017-08-01

Bound polaron in RbCl delta quantum dot under electric field and Coulombic impurity were considered. The ground and first excited state energy were derived by employing Pekar variational and unitary transformation methods. Applying Fermi golden rule, the expression of temperature and polaron lifetime were derived. The decoherence was studied trough the Tsallis entropy. Results shows that decreasing (or increasing) the lifetime increases (or decreases) the temperature and delta parameter (electric field strength and hydrogenic impurity). This suggests that to accelerate quantum transition in nanostructure, temperature and delta have to be enhanced. The improvement of electric field and coulomb parameter, increases the lifetime of the delta quantum dot qubit. Energy spectrum of polaron increases with increase in temperature, electric field strength, Coulomb parameter, delta parameter, and polaronic radius. The control of the delta quantum dot energies can be done via the electric field, coulomb impurity, and delta parameter. Results also show that the non-extensive entropy is an oscillatory function of time. With the enhancement of delta parameter, non-extensive parameter, Coulombic parameter, and electric field strength, the entropy has a sinusoidal increase behavior with time. With the study of decoherence through the Tsallis entropy, it may be advised that to have a quantum system with efficient transmission of information, the non-extensive and delta parameters need to be significant. The study of the probability density showed an increase from the boundary to the center of the dot where it has its maximum value and oscillates with period T0 = ℏ / ΔE with the tunneling of the delta parameter, electric field strength, and Coulombic parameter. The results may be very helpful in the transmission of information in nanostructures and control of decoherence

Detection of topological phase transitions through entropy measurements: The case of germanene

NASA Astrophysics Data System (ADS)

Grassano, D.; Pulci, O.; Shubnyi, V. O.; Sharapov, S. G.; Gusynin, V. P.; Kavokin, A. V.; Varlamov, A. A.

2018-05-01

We propose a characterization tool for studies of the band structure of new materials promising for the observation of topological phase transitions. We show that a specific resonant feature in the entropy per electron dependence on the chemical potential may be considered as a fingerprint of the transition between topological and trivial insulator phases. The entropy per electron in a honeycomb two-dimensional crystal of germanene subjected to the external electric field is obtained from the first-principles calculation of the density of electronic states and the Maxwell relation. We demonstrate that, in agreement with the recent prediction of the analytical model, strong spikes in the entropy per particle dependence on the chemical potential appear at low temperatures. They are observed at the values of the applied bias both below and above the critical value that corresponds to the transition between the topological insulator and trivial insulator phases, whereas the giant resonant feature in the vicinity of the zero chemical potential is strongly suppressed at the topological transition point, in the low-temperature limit. In a wide energy range, the van Hove singularities in the electronic density of states manifest themselves as zeros in the entropy per particle dependence on the chemical potential.

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-scaling laws for diffusion coefficients in liquid metals under high pressures

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

Cao, Qi-Long, E-mail: qlcao@mail.ustc.edu.cn; Shao, Ju-Xiang; Wang, Fan-Hou, E-mail: eatonch@gmail.com

2015-04-07

Molecular dynamic simulations on the liquid copper and tungsten are used to investigate the empirical entropy-scaling laws D{sup *}=A exp(BS{sub ex}), proposed independently by Rosenfeld and Dzugutov for diffusion coefficient, under high pressure conditions. We show that the scaling laws hold rather well for them under high pressure conditions. Furthermore, both the original diffusion coefficients and the reduced diffusion coefficients exhibit an Arrhenius relationship D{sub M}=D{sub M}{sup 0} exp(−E{sub M}/K{sub B}T), (M=un,R,D) and the activation energy E{sub M} increases with increasing pressure, the diffusion pre-exponential factors (D{sub R}{sup 0} and D{sub D}{sup 0}) are nearly independent of the pressure and element. Themore » pair correlation entropy, S{sub 2}, depends linearly on the reciprocal temperature S{sub 2}=−E{sub S}/T, and the activation energy, E{sub S}, increases with increasing pressure. In particular, the ratios of the activation energies (E{sub un}, E{sub R}, and E{sub D}) obtained from diffusion coefficients to the activation energy, E{sub S}, obtained from the entropy keep constants in the whole pressure range. Therefore, the entropy-scaling laws for the diffusion coefficients and the Arrhenius law are linked via the temperature dependence of entropy.« 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.

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.

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.

Mathematical and information-geometrical entropy for phenomenological Fourier and non-Fourier heat conduction

NASA Astrophysics Data System (ADS)

Li, Shu-Nan; Cao, Bing-Yang

2017-09-01

The second law of thermodynamics governs the direction of heat transport, which provides the foundational definition of thermodynamic Clausius entropy. The definitions of entropy are further generalized for the phenomenological heat transport models in the frameworks of classical irreversible thermodynamics and extended irreversible thermodynamics (EIT). In this work, entropic functions from mathematics are combined with phenomenological heat conduction models and connected to several information-geometrical conceptions. The long-time behaviors of these mathematical entropies exhibit a wide diversity and physical pictures in phenomenological heat conductions, including the tendency to thermal equilibrium, and exponential decay of nonequilibrium and asymptotics, which build a bridge between the macroscopic and microscopic modelings. In contrast with the EIT entropies, the mathematical entropies expressed in terms of the internal energy function can avoid singularity paired with nonpositive local absolute temperature caused by non-Fourier heat conduction models.

High-temperature Mechanical Properties and Microstructure of ZrTiHfNbMox (x=0.5, 1.0, 1.5) Refractory High Entropy Alloys

NASA Astrophysics Data System (ADS)

Chen, Y. W.; Li, Y. K.; Cheng, X. W.; Wu, C.; Cheng, B.

2018-05-01

Refractory high entropy alloys (RHEAs), with excellent properties at high temperature, have several applications. In this work, the ZrTiHfNbMox (x=0.5, 1.0, 1.5) alloys were prepared by arc melting. All these alloys form body centered cubic (BCC) structure without other intermediate phases. The Mo element contributes to the strength of alloys at high temperature, but too much of Mo decreases the plasticity severely and enhances the strength. The ZrTiHfNbMo alloy, whose compressive stress is 1099 MPa at 800° C, is a promising material for high-temperature applications.

Influence of temperature variations on the entropy and correlation of the Grey-Level Co-occurrence Matrix from B-Mode images.

PubMed

Alvarenga, André V; Teixeira, César A; Ruano, Maria Graça; Pereira, Wagner C A

2010-02-01

In this work, the feasibility of texture parameters extracted from B-Mode images were explored in quantifying medium temperature variation. The goal is to understand how parameters obtained from the gray-level content can be used to improve the actual state-of-the-art methods for non-invasive temperature estimation (NITE). B-Mode images were collected from a tissue mimic phantom heated in a water bath. The phantom is a mixture of water, glycerin, agar-agar and graphite powder. This mixture aims to have similar acoustical properties to in vivo muscle. Images from the phantom were collected using an ultrasound system that has a mechanical sector transducer working at 3.5 MHz. Three temperature curves were collected, and variations between 27 and 44 degrees C during 60 min were allowed. Two parameters (correlation and entropy) were determined from Grey-Level Co-occurrence Matrix (GLCM) extracted from image, and then assessed for non-invasive temperature estimation. Entropy values were capable of identifying variations of 2.0 degrees C. Besides, it was possible to quantify variations from normal human body temperature (37 degrees C) to critical values, as 41 degrees C. In contrast, despite correlation parameter values (obtained from GLCM) presented a correlation coefficient of 0.84 with temperature variation, the high dispersion of values limited the temperature assessment.

Semi-empirical estimation of organic compound fugacity ratios at environmentally relevant system temperatures.

PubMed

van Noort, Paul C M

2009-06-01

Fugacity ratios of organic compounds are used to calculate (subcooled) liquid properties, such as solubility or vapour pressure, from solid properties and vice versa. They can be calculated from the entropy of fusion, the melting temperature, and heat capacity data for the solid and the liquid. For many organic compounds, values for the fusion entropy are lacking. Heat capacity data are even scarcer. In the present study, semi-empirical compound class specific equations were derived to estimate fugacity ratios from molecular weight and melting temperature for polycyclic aromatic hydrocarbons and polychlorinated benzenes, biphenyls, dibenzo[p]dioxins and dibenzofurans. These equations estimate fugacity ratios with an average standard error of about 0.05 log units. In addition, for compounds with known fusion entropy values, a general semi-empirical correction equation based on molecular weight and melting temperature was derived for estimation of the contribution of heat capacity differences to the fugacity ratio. This equation estimates the heat capacity contribution correction factor with an average standard error of 0.02 log units for polycyclic aromatic hydrocarbons, polychlorinated benzenes, biphenyls, dibenzo[p]dioxins and dibenzofurans.

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

Dhabal, Debdas; Chakravarty, Charusita, E-mail: charus@chemistry.iitd.ac.in; Nguyen, Andrew Huy

Molecular dynamics simulations are used to contrast the supercooling and crystallization behaviour of monatomic liquids that exemplify the transition from simple to anomalous, tetrahedral liquids. As examples of simple fluids, we use the Lennard-Jones (LJ) liquid and a pair-dominated Stillinger-Weber liquid (SW{sub 16}). As examples of tetrahedral, water-like fluids, we use the Stillinger-Weber model with variable tetrahedrality parameterized for germanium (SW{sub 20}), silicon (SW{sub 21}), and water (SW{sub 23.15} or mW model). The thermodynamic response functions show clear qualitative differences between simple and water-like liquids. For simple liquids, the compressibility and the heat capacity remain small on isobaric cooling. Themore » tetrahedral liquids in contrast show a very sharp rise in these two response functions as the lower limit of liquid-phase stability is reached. While the thermal expansivity decreases with temperature but never crosses zero in simple liquids, in all three tetrahedral liquids at the studied pressure, there is a temperature of maximum density below which thermal expansivity is negative. In contrast to the thermodynamic response functions, the excess entropy on isobaric cooling does not show qualitatively different features for simple and water-like liquids; however, the slope and curvature of the entropy-temperature plots reflect the heat capacity trends. Two trajectory-based computational estimation methods for the entropy and the heat capacity are compared for possible structural insights into supercooling, with the entropy obtained from thermodynamic integration. The two-phase thermodynamic estimator for the excess entropy proves to be fairly accurate in comparison to the excess entropy values obtained by thermodynamic integration, for all five Lennard-Jones and Stillinger-Weber liquids. The entropy estimator based on the multiparticle correlation expansion that accounts for both pair and triplet correlations, denoted by S{sub trip}, is also studied. S{sub trip} is a good entropy estimator for liquids where pair and triplet correlations are important such as Ge and Si, but loses accuracy for purely pair-dominated liquids, like LJ fluid, or near the crystallization temperature (T{sub thr}). Since local tetrahedral order is compatible with both liquid and crystalline states, the reorganisation of tetrahedral liquids is accompanied by a clear rise in the pair, triplet, and thermodynamic contributions to the heat capacity, resulting in the heat capacity anomaly. In contrast, the pair-dominated liquids show increasing dominance of triplet correlations on approaching crystallization but no sharp rise in either the pair or thermodynamic heat capacities.« less

Local entropy difference upon a substrate binding of a psychrophilic α-amylase and a mesophilic homologue

NASA Astrophysics Data System (ADS)

Kosugi, Takahiro; Hayashi, Shigehiko

2011-01-01

Psychrophilic α-amylase from the antarctic bacterium pseudoalteromonashaloplanktis (AHA) and its mesophilic homologue, porcine pancreatic α-amylase (PPA) are theoretically investigated with molecular dynamics (MD) simulations. We carried out 240-ns MD simulations for four systems, AHA and PPA with/without the bound substrate, and examined protein conformational entropy changes upon the substrate binding. We developed an analysis that decomposes the entropy changes into contributions of individual amino acids, and successfully identified protein regions responsible for the entropy changes. The results provide a molecular insight into the structural flexibilities of those enzymes related to the temperature dependences of the enzymatic activity.

Spatial chaos of Wang tiles with two symbols

NASA Astrophysics Data System (ADS)

Chen, Jin-Yu; Chen, Yu-Jie; Hu, Wen-Guei; Lin, Song-Sun

2016-02-01

This investigation completely classifies the spatial chaos problem in plane edge coloring (Wang tiles) with two symbols. For a set of Wang tiles B , spatial chaos occurs when the spatial entropy h ( B ) is positive. B is called a minimal cycle generator if P ( B ) ≠ 0̸ and P ( B ' ) = 0̸ whenever B ' ⫋ B , where P ( B ) is the set of all periodic patterns on ℤ2 generated by B . Given a set of Wang tiles B , write B = C 1 ∪ C 2 ∪ ⋯ ∪ C k ∪ N , where Cj, 1 ≤ j ≤ k, are minimal cycle generators and B contains no minimal cycle generator except those contained in C1∪C2∪⋯∪Ck. Then, the positivity of spatial entropy h ( B ) is completely determined by C1∪C2∪⋯∪Ck. Furthermore, there are 39 equivalence classes of marginal positive-entropy sets of Wang tiles and 18 equivalence classes of saturated zero-entropy sets of Wang tiles. For a set of Wang tiles B , h ( B ) is positive if and only if B contains a MPE set, and h ( B ) is zero if and only if B is a subset of a SZE set.

Binding the Mammalian High Mobility Group Protein AT-hook 2 to AT-Rich Deoxyoligonucleotides: Enthalpy-Entropy Compensation

PubMed Central

Joynt, Suzanne; Morillo, Victor; Leng, Fenfei

2009-01-01

HMGA2 is a DNA minor-groove binding protein. We previously demonstrated that HMGA2 binds to AT-rich DNA with very high binding affinity where the binding of HMGA2 to poly(dA-dT)2 is enthalpy-driven and to poly(dA)poly(dT) is entropy-driven. This is a typical example of enthalpy-entropy compensation. To further study enthalpy-entropy compensation of HMGA2, we used isothermal-titration-calorimetry to examine the interactions of HMGA2 with two AT-rich DNA hairpins: 5′-CCAAAAAAAAAAAAAAAGCCCCCGCTTTTTTTTTTTTTTTGG-3′ (FL-AT-1) and 5′-CCATATATATATATATAGCCCCCGCTATATATATATATATGG-3′ (FL-AT-2). Surprisingly, we observed an atypical isothermal-titration-calorimetry-binding curve at low-salt aqueous solutions whereby the apparent binding-enthalpy decreased dramatically as the titration approached the end. This unusual behavior can be attributed to the DNA-annealing coupled to the ligand DNA-binding and is eliminated by increasing the salt concentration to ∼200 mM. At this condition, HMGA2 binding to FL-AT-1 is entropy-driven and to FL-AT-2 is enthalpy-driven. Interestingly, the DNA-binding free energies for HMGA2 binding to both hairpins are almost temperature independent; however, the enthalpy-entropy changes are dependent on temperature, which is another aspect of enthalpy-entropy compensation. The heat capacity change for HMGA2 binding to FL-AT-1 and FL-AT-2 are almost identical, indicating that the solvent displacement and charge-charge interaction in the coupled folding/binding processes for both binding reactions are similar. PMID:19450485

A Rigidifying Salt-Bridge Favors the Activity of Thermophilic Enzyme at High Temperatures at the Expense of Low-Temperature Activity

PubMed Central

Lam, Sonia Y.; Yeung, Rachel C. Y.; Yu, Tsz-Ha; Sze, Kong-Hung; Wong, Kam-Bo

2011-01-01

Background Thermophilic enzymes are often less active than their mesophilic homologues at low temperatures. One hypothesis to explain this observation is that the extra stabilizing interactions increase the rigidity of thermophilic enzymes and hence reduce their activity. Here we employed a thermophilic acylphosphatase from Pyrococcus horikoshii and its homologous mesophilic acylphosphatase from human as a model to study how local rigidity of an active-site residue affects the enzymatic activity. Methods and Findings Acylphosphatases have a unique structural feature that its conserved active-site arginine residue forms a salt-bridge with the C-terminal carboxyl group only in thermophilic acylphosphatases, but not in mesophilic acylphosphatases. We perturbed the local rigidity of this active-site residue by removing the salt-bridge in the thermophilic acylphosphatase and by introducing the salt-bridge in the mesophilic homologue. The mutagenesis design was confirmed by x-ray crystallography. Removing the salt-bridge in the thermophilic enzyme lowered the activation energy that decreased the activation enthalpy and entropy. Conversely, the introduction of the salt-bridge to the mesophilic homologue increased the activation energy and resulted in increases in both activation enthalpy and entropy. Revealed by molecular dynamics simulations, the unrestrained arginine residue can populate more rotamer conformations, and the loss of this conformational freedom upon the formation of transition state justified the observed reduction in activation entropy. Conclusions Our results support the conclusion that restricting the active-site flexibility entropically favors the enzymatic activity at high temperatures. However, the accompanying enthalpy-entropy compensation leads to a stronger temperature-dependency of the enzymatic activity, which explains the less active nature of the thermophilic enzymes at low temperatures. PMID:21423654

A rigidifying salt-bridge favors the activity of thermophilic enzyme at high temperatures at the expense of low-temperature activity.

PubMed

Lam, Sonia Y; Yeung, Rachel C Y; Yu, Tsz-Ha; Sze, Kong-Hung; Wong, Kam-Bo

2011-03-01

Thermophilic enzymes are often less active than their mesophilic homologues at low temperatures. One hypothesis to explain this observation is that the extra stabilizing interactions increase the rigidity of thermophilic enzymes and hence reduce their activity. Here we employed a thermophilic acylphosphatase from Pyrococcus horikoshii and its homologous mesophilic acylphosphatase from human as a model to study how local rigidity of an active-site residue affects the enzymatic activity. Acylphosphatases have a unique structural feature that its conserved active-site arginine residue forms a salt-bridge with the C-terminal carboxyl group only in thermophilic acylphosphatases, but not in mesophilic acylphosphatases. We perturbed the local rigidity of this active-site residue by removing the salt-bridge in the thermophilic acylphosphatase and by introducing the salt-bridge in the mesophilic homologue. The mutagenesis design was confirmed by x-ray crystallography. Removing the salt-bridge in the thermophilic enzyme lowered the activation energy that decreased the activation enthalpy and entropy. Conversely, the introduction of the salt-bridge to the mesophilic homologue increased the activation energy and resulted in increases in both activation enthalpy and entropy. Revealed by molecular dynamics simulations, the unrestrained arginine residue can populate more rotamer conformations, and the loss of this conformational freedom upon the formation of transition state justified the observed reduction in activation entropy. Our results support the conclusion that restricting the active-site flexibility entropically favors the enzymatic activity at high temperatures. However, the accompanying enthalpy-entropy compensation leads to a stronger temperature-dependency of the enzymatic activity, which explains the less active nature of the thermophilic enzymes at low temperatures.

Air-Cooled Turbine Blades with Tip Cap For Improved Leading-Edge Cooling

NASA Technical Reports Server (NTRS)

Calvert, Howard F.; Meyer, Andre J., Jr.; Morgan, William C.

1959-01-01

An investigation was conducted in a modified turbojet engine to determine the cooling characteristics of the semistrut corrugated air- cooled turbine blade and to compare and evaluate a leading-edge tip cap as a means for improving the leading-edge cooling characteristics of cooled turbine blades. Temperature data were obtained from uncapped air-cooled blades (blade A), cooled blades with the leading-edge tip area capped (blade B), and blades with slanted corrugations in addition to leading-edge tip caps (blade C). All data are for rated engine speed and turbine-inlet temperature (1660 F). A comparison of temperature data from blades A and B showed a leading-edge temperature reduction of about 130 F that could be attributed to the use of tip caps. Even better leading-edge cooling was obtained with blade C. Blade C also operated with the smallest chordwise temperature gradients of the blades tested, but tip-capped blade B operated with the lowest average chordwise temperature. According to a correlation of the experimental data, all three blade types 0 could operate satisfactorily with a turbine-inlet temperature of 2000 F and a coolant flow of 3 percent of engine mass flow or less, with an average chordwise temperature limit of 1400 F. Within the range of coolant flows investigated, however, only blade C could maintain a leading-edge temperature of 1400 F for a turbine-inlet temperature of 2000 F.

Phonon thermodynamics of iron and cementite

NASA Astrophysics Data System (ADS)

Mauger, Lisa Mary

The vibrational properties of materials are essential to understanding material stability and thermodynamics. In this thesis I outline vibrational thermodynamic models and the experimental tools that provide evidence on phonon behavior. The introductory section discusses the history of metallurgy and thermodynamic theory, with an emphasis on the role of iron and cementite, two important components of steels. The thermodynamic framework for understanding vibrational material behavior is provided alongside the growing body of experimental and computational tools that provide physical insight on vibrational properties. The high temperature vibrational behavior of iron and cementite are explored within this context in the final chapters. Body-centered-cubic iron exhibits decreasing phonon energies at elevated temperatures. The observed energy change in not uniform across phonon modes in iron, and specific phonon modes show significant decreases in energy that are not explained by simple vibrational models. This anomalously energy decrease is linked to the second-nearest-neighbor interactions in the bcc structure, through examination of fitted interatomic force constants. The large changes in phonon energy result in a significant increase in the vibrational entropy, called the nonharmonic vibrational entropy, which emulates the temperature behavior of the magnetic entropy across the Curie temperature. The nonharmonic vibrational entropy is attributed to interactions between the vibrations and state of magnetic disorder in the material, which persists above the magnetic transitions and extends the stability region of the bcc phase. Orthorombic cementite, Fe3C, exhibits anisotropic magneto-volume behavior in the ferromagnetic phase including regions very low thermal expansion. The phonon modes of cementite show anomalous temperature dependence, with low energy phonon modes increasing their energy at elevated temperatures in the ferromagnetic phase. This behavior is reversed after the magnetic transition and these same phonon modes lower their energies with temperature, consistent with observed thermal expansion. This atypical phonon behavior lowers the vibrational entropy of cementite up to the Curie temperature. The experimentally observed increase in low energy acoustic phonons affects the elastic behavior of Fe3C, increasing the isotropy of elastic response. First principles calculations link the observed phonon energy increases to specific vibrational modes that are polarized along the b-axis, which aligns with the closest Fe-Fe bonding direction. The nonharmonic behavior of the vibrational modes are discussed in the context of other observations of anomalous anisotropic magneto-volume behavior in Fe3C.

Slip and Twinning in the [ 1 ¯ $ /line{mathbf{1}} $ 49]-Oriented Single Crystals of a High-Entropy Alloy

NASA Astrophysics Data System (ADS)

Kireeva, I. V.; Chumlyakov, Yu. I.; Pobedennaya, Z. V.; Platonova, Yu. N.; Kuksgauzen, I. V.; Kuksgauzen, D. A.; Poklonov, V. V.; Karaman, I.; Sehitoglu, H.

2016-12-01

Using [ overline{1} 49] - oriented single crystals of an FCC Fe20Ni20Mn20Cr20Co20 (at.%) high-entropy alloy subjected to tensile deformation, the temperature dependence of critical resolved shear stresses τcr(T) and the deformation mechanism of slip and twinning are investigated in the early stages of deformation at ɛ ≤ 5% within the temperature interval T = 77-573 K. It is shown that τcr increases with decreasing the testing temperature and the τcr(T) temperature dependence is controlled by the slip of perfect dislocations a/2<110>. The early deformation stages ɛ ≤ 5% are associated with the development of planar slip by pileups of perfect dislocations a/2<110>, stacking faults and mechanical twins, which is observed in the temperature interval from 77 to 423 K. A comparison of the temperature dependence τcr(T) and the development of mechanical twinning is performed between the [ overline{1} 49] -oriented single crystals of the Fe20Ni20Mn20Cr20Co20 high-entropy alloy, the single crystals of the austenitic stainless steel, Fe - 18% Cr - 12% Ni - 2Mo (wt.%) without nitrogen atoms (Steel 316) and Hadfield steel, Fe - 13% Mn - (1-1.3)% C (wt.%).

An investigation of combustion and entropy noise

NASA Technical Reports Server (NTRS)

Strahle, W. C.

1977-01-01

The relative importance of entropy and direct combustion noise in turbopropulsion systems and the parameters upon which these noise sources depend were studied. Theory and experiment were employed to determine that at least with the apparatus used here, entropy noise can dominate combustion noise if there is a sufficient pressure gradient terminating the combustor. Measurements included combustor interior fluctuating pressure, near and far field fluctuating pressure, and combustor exit plane fluctuating temperatures, as well as mean pressures and temperatures. Analysis techniques included spectral, cross-correlation, cross power spectra, and ordinary and partial coherence analysis. Also conducted were combustor liner modification experiments to investigate the origin of the frequency content of combustion noise. Techniques were developed to extract nonpropagational pseudo-sound and the heat release fluctuation spectra from the data.

Semiclassical (qft) and Quantum (string) Rotating Black Holes and Their Evaporation:. New Results

NASA Astrophysics Data System (ADS)

Bouchareb, A.; Ramón Medrano, M.; Sánchez, N. G.

Combination of both quantum field theory (QFT) and string theory in curved backgrounds in a consistent framework, the string analogue model, allows us to provide a full picture of the Kerr-Newman black hole and its evaporation going beyond the current picture. We compute the quantum emission cross-section of strings by a Kerr-Newman black hole (KNbh). It shows the black hole emission at the Hawking temperature Tsem in the early stage of evaporation and the new string emission featuring a Hagedorn transition into a string state of temperature Ts at the last stages. New bounds on J and Q emerge in the quantum string regime (besides the known ones of the classical/semiclassical QFT regime). The last state of evaporation of a semiclassical Kerr-Newman black hole with mass M > mPl, angular momentum J and charge Q is a string state of temperature Ts, string mass Ms, J = 0 and Q = 0, decaying as usual quantum strings do into all kinds of particles. (Naturally, in this framework, there is no loss of information, (there is no paradox at all).) We compute the string entropy Ss(m, j) from the microscopic string density of states of mass m and spin mode j, ρ(m, j). (Besides the Hagedorn transition at Ts) we find for high j (extremal string states j → m2α‧c), a new phase transition at a temperature Tsj = √ {j/hbar }Ts, higher than Ts. By precisely identifying the semiclassical and quantum (string) gravity regimes, we find a new formula for the Kerr black hole entropy Ssem(M, J), as a function of the usual Bekenstein-Hawking entropy S sem(0). For M ≫ mPl and J < GM2/c, S sem(0) is the leading term, but for high angular momentum, (nearly extremal case J = GM2/c), a gravitational phase transition operates and the whole entropy Ssem is drastically different from the Bekenstein-Hawking entropy S sem(0). This new extremal black hole transition occurs at a temperature Tsem J = (J/ℏ)Tsem, higher than the Hawking temperature Tsem.

Corner entanglement as a probe of quantum criticality

NASA Astrophysics Data System (ADS)

Witczak-Krempa, William; Bueno, Pablo; Myers, Robert C.

The entanglement entropy in many gapless quantum systems in 2+1D receives a contribution from corners in the entangling surface. It is characterized by a universal function a (θ) that depends non-trivially on the corner opening angle θ. Focusing on a large family of quantum critical theories with emergent Lorentz invariance (CFTs), we argue that the smooth limit a (θ ~ π) is entirely determined by the energy-density or stress tensor 2-point function coefficient. This explains recent results obtained via cutting edge simulations on the quantum critical Ising, XY and Heisenberg models. We also show how to extract the full thermal entropy of the quantum critical system using corner entanglement of the groundstate alone. ** Bueno, Myers, WK, Phys. Rev. Lett. (2015) Work supported by Perimeter Institute and NSERC.

Temperature dependence of pre-edge features in Ti K-edge XANES spectra for ATiO₃ (A = Ca and Sr), A₂TiO₄ (A = Mg and Fe), TiO₂ rutile and TiO₂ anatase.

PubMed

Hiratoko, Tatsuya; Yoshiasa, Akira; Nakatani, Tomotaka; Okube, Maki; Nakatsuka, Akihiko; Sugiyama, Kazumasa

2013-07-01

XANES (X-ray absorption near-edge structure) spectra of the Ti K-edges of ATiO3 (A = Ca and Sr), A2TiO4 (A = Mg and Fe), TiO2 rutile and TiO2 anatase were measured in the temperature range 20-900 K. Ti atoms for all samples were located in TiO6 octahedral sites. The absorption intensity invariant point (AIIP) was found to be between the pre-edge and post-edge. After the AIIP, amplitudes damped due to Debye-Waller factor effects with temperature. Amplitudes in the pre-edge region increased with temperature normally by thermal vibration. Use of the AIIP peak intensity as a standard point enables a quantitative comparison of the intensity of the pre-edge peaks in various titanium compounds over a wide temperature range.

Ising antiferromagnet on a finite triangular lattice with free boundary conditions

NASA Astrophysics Data System (ADS)

Kim, Seung-Yeon

2015-11-01

The exact integer values for the density of states of the Ising model on an equilateral triangular lattice with free boundary conditions are evaluated up to L = 24 spins on a side for the first time by using the microcanonical transfer matrix. The total number of states is 2 N s = 2300 ≈ 2.037 × 1090 for L = 24, where N s = L( L+1)/2 is the number of spins. Classifying all 2300 spin states according to their energy values is an enormous work. From the density of states, the exact partition function zeros in the complex temperature plane of the triangular-lattice Ising model are evaluated. Using the density of states and the partition function zeros, we investigate the properties of the triangularlattice Ising antiferromagnet. The scaling behavior of the ground-state entropy and the form of the correlation length at T = 0 are studied for the triangular-lattice Ising antiferromagnet with free boundary conditions. Also, the scaling behavior of the Fisher edge singularity is investigated.

Microstructural investigation of plastically deformed Ti{sub 20}Zr{sub 20}Hf{sub 20}Nb{sub 20}Ta{sub 20} high entropy alloy by X-ray diffraction and transmission electron microscopy

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

Dirras, G., E-mail: dirras@univ-paris13.fr; Gubicza, J.; Heczel, A.

2015-10-15

The microstructure evolution in body-centered cubic (bcc) Ti{sub 20}Zr{sub 20}Hf{sub 20}Nb{sub 20}Ta{sub 20} high entropy alloy during quasi-static compression test was studied by X-ray line profile analysis (XLPA) and transmission electron microscopy (TEM). The average lattice constant and other important parameters of the microstructure such as the mean crystallite size, the dislocation density and the edge/screw character of dislocations were determined by XLPA. The elastic anisotropy factor required for XLPA procedure was determined by nanoindentation. XLPA shows that the crystallite size decreased while the dislocation density increased with strain during compression, and their values reached about 39 nm and 15more » × 10{sup 14} m{sup −2}, respectively, at a plastic strain of ~ 20%. It was revealed that with increasing strain the dislocation character became more screw. This can be explained by the reduced mobility of screw dislocations compared to edge dislocations in bcc structures. These observations are in line with TEM investigations. The development of dislocation density during compression was related to the yield strength evolution. - Highlights: • Ti{sub 20}Zr{sub 20}Hf{sub 20}Nb{sub 20}Ta{sub 20} high entropy alloy was processed by arc-melting. • The mechanical was evaluated by RT compression test. • The microstructure evolution was studied by XLPA and TEM. • With increasing strain the dislocation character became more screw. • The yield strength was related to the development of the dislocation density.« less

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.

Predicting survival in critical patients by use of body temperature regularity measurement based on approximate entropy.

PubMed

Cuesta, D; Varela, M; Miró, P; Galdós, P; Abásolo, D; Hornero, R; Aboy, M

2007-07-01

Body temperature is a classical diagnostic tool for a number of diseases. However, it is usually employed as a plain binary classification function (febrile or not febrile), and therefore its diagnostic power has not been fully developed. In this paper, we describe how body temperature regularity can be used for diagnosis. Our proposed methodology is based on obtaining accurate long-term temperature recordings at high sampling frequencies and analyzing the temperature signal using a regularity metric (approximate entropy). In this study, we assessed our methodology using temperature registers acquired from patients with multiple organ failure admitted to an intensive care unit. Our results indicate there is a correlation between the patient's condition and the regularity of the body temperature. This finding enabled us to design a classifier for two outcomes (survival or death) and test it on a dataset including 36 subjects. The classifier achieved an accuracy of 72%.

UHTC Research at NASA Ames

NASA Technical Reports Server (NTRS)

Johnson, Sylvia M.

2011-01-01

For enhanced aerodynamic performance. Materials for sharp leading edges can be reusable but need different properties because of geometry and very high temperatures. Require materials with significantly higher temperature capabilities, but for short duration. Current shuttle RCC leading edge materials: T approx. 1650 C. Materials for vehicles with sharp leading edges: T>2000 C. >% Figure depicts: High Temperature at Tip and Steep Temperature Gradient. Passive cooling is simplest option to manage the intense heating on sharp leading edges.

Effects of temperature on the irradiation responses of Al 0.1 CoCrFeNi high entropy alloy

DOE PAGES

Yang, Tengfei; Xia, Songqin; Guo, Wei; ...

2017-09-29

Structural damage and chemical segregation in Al 0.1CoCrFeNi high entropy alloy irradiated at elevated temperatures are studied using transmission electron microscopy (TEM) and atom probe tomography (APT). Irradiation-induced defects include dislocation loops, long dislocations and stacking-fault tetrahedra, but no voids can be observed. Furthermore, as irradiation temperature increases, defect density is decreased but defect size is increased, which is induced by increasing defect mobility. Finally, APT characterization reveals that ion irradiation at elevated temperatures can induce an enrichment of Ni and Co as well as a depletion of Fe and Cr at defect clusters, mainly including dislocation loops and longmore » dislocations.« less

Effects of temperature on the irradiation responses of Al 0.1 CoCrFeNi high entropy alloy

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

Yang, Tengfei; Xia, Songqin; Guo, Wei

Structural damage and chemical segregation in Al 0.1CoCrFeNi high entropy alloy irradiated at elevated temperatures are studied using transmission electron microscopy (TEM) and atom probe tomography (APT). Irradiation-induced defects include dislocation loops, long dislocations and stacking-fault tetrahedra, but no voids can be observed. Furthermore, as irradiation temperature increases, defect density is decreased but defect size is increased, which is induced by increasing defect mobility. Finally, APT characterization reveals that ion irradiation at elevated temperatures can induce an enrichment of Ni and Co as well as a depletion of Fe and Cr at defect clusters, mainly including dislocation loops and longmore » dislocations.« less

Comparison of liquid-state anomalies in Stillinger-Weber models of water, silicon, and germanium

NASA Astrophysics Data System (ADS)

Dhabal, Debdas; Chakravarty, Charusita; Molinero, Valeria; Kashyap, Hemant K.

2016-12-01

We use molecular dynamics simulations to compare and contrast the liquid-state anomalies in the Stillinger-Weber models of monatomic water (mW), silicon (Si), and germanium (Ge) over a fairly wide range of temperatures and densities. The relationships between structure, entropy, and mobility, as well as the extent of the regions of anomalous behavior, are discussed as a function of the degree of tetrahedrality. We map out the cascade of density, structural, pair entropy, excess entropy, viscosity, and diffusivity anomalies for these three liquids. Among the three liquids studied here, only mW displays anomalies in the thermal conductivity, and this anomaly is evident only at very low temperatures. Diffusivity and viscosity, on the other hand, show pronounced anomalous regions for the three liquids. The temperature of maximum density of the three liquids shows re-entrant behavior consistent with either singularity-free or liquid-liquid critical point scenarios proposed to explain thermodynamic anomalies. The order-map, which shows the evolution of translational versus tetrahedral order in liquids, is different for Ge than for Si and mW. We find that although the monatomic water reproduces several thermodynamic and dynamic properties of rigid-body water models (e.g., SPC/E, TIP4P/2005), its sequence of anomalies follows, the same as Si and Ge, the silica-like hierarchy: the region of dynamic (diffusivity and viscosity) anomalies encloses the region of structural anomalies, which in turn encloses the region of density anomaly. The hierarchy of the anomalies based on excess entropy and Rosenfeld scaling, on the other hand, reverses the order of the structural and dynamic anomalies, i.e., predicts that the three Stillinger-Weber liquids follow a water-like hierarchy of anomalies. We investigate the scaling of diffusivity, viscosity, and thermal conductivity with the excess entropy of the liquid and find that for dynamical properties that present anomalies there is no universal scaling of the reduced property with excess entropy for the whole range of temperatures and densities. Instead, Rosenfeld's scaling holds for all the three liquids at high densities and high temperatures, although deviations from simple exponential dependence are observed for diffusivity and viscosity at lower temperatures and intermediate densities. The slope of the scaling of transport properties obtained for Ge is comparable to that obtained for simple liquids, suggesting that this low tetrahedrality liquid, although it stabilizes a diamond crystal, is already close to simple liquid behavior for certain properties.

Comparison of liquid-state anomalies in Stillinger-Weber models of water, silicon, and germanium.

PubMed

Dhabal, Debdas; Chakravarty, Charusita; Molinero, Valeria; Kashyap, Hemant K

2016-12-07

We use molecular dynamics simulations to compare and contrast the liquid-state anomalies in the Stillinger-Weber models of monatomic water (mW), silicon (Si), and germanium (Ge) over a fairly wide range of temperatures and densities. The relationships between structure, entropy, and mobility, as well as the extent of the regions of anomalous behavior, are discussed as a function of the degree of tetrahedrality. We map out the cascade of density, structural, pair entropy, excess entropy, viscosity, and diffusivity anomalies for these three liquids. Among the three liquids studied here, only mW displays anomalies in the thermal conductivity, and this anomaly is evident only at very low temperatures. Diffusivity and viscosity, on the other hand, show pronounced anomalous regions for the three liquids. The temperature of maximum density of the three liquids shows re-entrant behavior consistent with either singularity-free or liquid-liquid critical point scenarios proposed to explain thermodynamic anomalies. The order-map, which shows the evolution of translational versus tetrahedral order in liquids, is different for Ge than for Si and mW. We find that although the monatomic water reproduces several thermodynamic and dynamic properties of rigid-body water models (e.g., SPC/E, TIP4P/2005), its sequence of anomalies follows, the same as Si and Ge, the silica-like hierarchy: the region of dynamic (diffusivity and viscosity) anomalies encloses the region of structural anomalies, which in turn encloses the region of density anomaly. The hierarchy of the anomalies based on excess entropy and Rosenfeld scaling, on the other hand, reverses the order of the structural and dynamic anomalies, i.e., predicts that the three Stillinger-Weber liquids follow a water-like hierarchy of anomalies. We investigate the scaling of diffusivity, viscosity, and thermal conductivity with the excess entropy of the liquid and find that for dynamical properties that present anomalies there is no universal scaling of the reduced property with excess entropy for the whole range of temperatures and densities. Instead, Rosenfeld's scaling holds for all the three liquids at high densities and high temperatures, although deviations from simple exponential dependence are observed for diffusivity and viscosity at lower temperatures and intermediate densities. The slope of the scaling of transport properties obtained for Ge is comparable to that obtained for simple liquids, suggesting that this low tetrahedrality liquid, although it stabilizes a diamond crystal, is already close to simple liquid behavior for certain properties.

Determination of Scattering and Absorption Coefficients for Plasma-Sprayed Yttria-Stabilized Zirconia Thermal Barrier Coatings at Elevated Temperatures

NASA Technical Reports Server (NTRS)

Eldridge, Jeffrey I.; Spuckler, Charles M.; Markham, James R.

2009-01-01

The temperature dependence of the scattering and absorption coefficients for a set of freestanding plasma-sprayed 8 wt% yttria-stabilized zirconia (8YSZ) thermal barrier coatings (TBCs) was determined at temperatures up to 1360 C in a wavelength range from 1.2 micrometers up to the 8YSZ absorption edge. The scattering and absorption coefficients were determined by fitting the directional-hemispherical reflectance and transmittance values calculated by a four-flux Kubelka Munk method to the experimentally measured hemispherical-directional reflectance and transmittance values obtained for five 8YSZ thicknesses. The scattering coefficient exhibited a continuous decrease with increasing wavelength and showed no significant temperature dependence. The scattering is primarily attributed to the relatively temperature-insensitive refractive index mismatch between the 8YSZ and its internal voids. The absorption coefficient was very low (less than 1 per centimeter) at wavelengths between 2 micrometers and the absorption edge and showed a definite temperature dependence that consisted of a shift of the absorption edge to shorter wavelengths and an increase in the weak absorption below the absorption edge with increasing temperature. The shift in the absorption edge with temperature is attributed to strongly temperature-dependent multiphonon absorption. While TBC hemispherical transmittance beyond the absorption edge can be predicted by a simple exponential decrease with thickness, below the absorption edge, typical TBC thicknesses are well below the thickness range where a simple exponential decrease in hemispherical transmittance with TBC thickness is expected. [Correction added after online publication August 11, 2009: "edge to a shorter wavelengths" has been updated as edge to shorter wavelengths."

Thermodynamic Entropy and the Accessible States of Some Simple Systems

ERIC Educational Resources Information Center

Sands, David

2008-01-01

Comparison of the thermodynamic entropy with Boltzmann's principle shows that under conditions of constant volume the total number of arrangements in a simple thermodynamic system with temperature-independent constant-volume heat capacity, C, is T[superscript C/k]. A physical interpretation of this function is given for three such systems: an…

Visualizing the Entropy Change of a Thermal Reservoir

ERIC Educational Resources Information Center

Langbeheim, Elon; Safran, Samuel A.; Yerushalmi, Edit

2014-01-01

When a system exchanges energy with a constant-temperature environment, the entropy of the surroundings changes. A lattice model of a fluid thermal reservoir can provide a visualization of the microscopic changes that occur in the surroundings upon energy transfer from the system. This model can be used to clarify the consistency of phenomena such…

Entropy bound of horizons for accelerating, rotating and charged Plebanski–Demianski black hole

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

Debnath, Ujjal, E-mail: ujjaldebnath@yahoo.com

We first review the accelerating, rotating and charged Plebanski–Demianski (PD) black hole, which includes the Kerr–Newman rotating black hole and the Taub-NUT spacetime. The main feature of this black hole is that it has 4 horizons like event horizon, Cauchy horizon and two accelerating horizons. In the non-extremal case, the surface area, entropy, surface gravity, temperature, angular velocity, Komar energy and irreducible mass on the event horizon and Cauchy horizon are presented for PD black hole. The entropy product, temperature product, Komar energy product and irreducible mass product have been found for event horizon and Cauchy horizon. Also their sumsmore » are found for both horizons. All these relations are dependent on the mass of the PD black hole and other parameters. So all the products are not universal for PD black hole. The entropy and area bounds for two horizons have been investigated. Also we found the Christodoulou–Ruffini mass for extremal PD black hole. Finally, using first law of thermodynamics, we also found the Smarr relation for PD black hole.« less

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.

New Forms of Matter in Optical Lattices

DTIC Science & Technology

2016-05-19

Daley, A. M. Läuchli, and P. Zoller Thermal vs. Entanglement Entropy: A Measurement Protocol for Fermionic Atoms with a Quantum Gas Microscope...J. A. Edge, E. Taylor, S. Zhang, S. Trotzky, J. H. Thywissen Transverse Demagnetization Dynamics of a Unitary Fermi Gas Science 344, 722 (2014...Jiang, J Ignacio Cirac, Peter Zoller, Mikhail D Lukin, "Topologically Protected Quantum State Transfer in a Chiral Spin Liquid , "Nature Communications

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

Third law of thermodynamics in the presence of a heat flux

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

Camacho, J.

1995-01-01

Following a maximum entropy formalism, we study a one-dimensional crystal under a heat flux. We obtain the phonon distribution function and evaluate the nonequilibrium temperature, the specific heat, and the entropy as functions of the internal energy and the heat flux, in both the quantum and the classical limits. Some analogies between the behavior of equilibrium systems at low absolute temperature and nonequilibrium steady states under high values of the heat flux are shown, which point to a possible generalization of the third law in nonequilibrium situations.

Exact conditions on the temperature dependence of density functionals

DOE PAGES

Burke, K.; Smith, J. C.; Grabowski, P. E.; ...

2016-05-15

Universal exact conditions guided the construction of most ground-state density functional approximations in use today. Here, we derive the relation between the entropy and Mermin free energy density functionals for thermal density functional theory. Both the entropy and sum of kinetic and electron-electron repulsion functionals are shown to be monotonically increasing with temperature, while the Mermin functional is concave downwards. Analogous relations are found for both exchange and correlation. The importance of these conditions is illustrated in two extremes: the Hubbard dimer and the uniform gas.

Adsorption of xenon on vicinal copper and platinum surfaces

NASA Astrophysics Data System (ADS)

Baker, Layton

The adsorption of xenon was studied on Cu(111), Cu(221), Cu(643) and on Pt(111), Pt(221), and Pt(531) using low energy electron diffraction (LEED), temperature programmed desorption (TPD) of xenon, and ultraviolet photoemission of adsorbed xenon (PAX). These experiments were performed to study the atomic and electronic structure of stepped and step-kinked, chiral metal surfaces. Xenon TPD and PAX were performed on each surface in an attempt to titrate terrace, step edge, and kink adsorption sites by adsorption energetics (TPD) and local work function differences (PAX). Due to the complex behavior of xenon on the vicinal copper and platinum metal surfaces, adsorption sites on these surfaces could not be adequately titrated by xenon TPD. On Cu(221) and Cu(643), xenon desorption from step adsorption sites was not apparent leading to the conclusion that the energy difference between terrace and step adsorption is minuscule. On Pt(221) and Pt(531), xenon TPD indicated that xenon prefers to bond at step edges and that the xenon-xenon interaction at step edges in repulsive but no further indication of step-kink adsorption was observed. The Pt(221) and Pt(531) TPD spectra indicated that the xenon overlayer undergoes strong compression near monolayer coverage on these surfaces due to repulsion between step-edge adsorbed xenon and other encroaching xenon atoms. The PAX experiments on the copper and platinum surfaces demonstrated that the step adsorption sites have lower local work functions than terrace adsorption sites and that higher step density leads to a larger separation in the local work function of terrace and step adsorption sites. The PAX spectra also indicated that, for all surfaces studied at 50--70 K, step adsorption is favored at low coverage but the step sites are not saturated until monolayer coverage is reached; this observation is due to the large entropy difference between terrace and step adsorption states and to repulsive interactions between xenon atoms adsorbed at step edges (on the platinum surfaces). The results herein provide several novel observations regarding the adsorptive behavior of xenon on vicinal copper and platinum surfaces.

Harnessing atomistic simulations to predict the rate at which dislocations overcome obstacles

NASA Astrophysics Data System (ADS)

Saroukhani, S.; Nguyen, L. D.; Leung, K. W. K.; Singh, C. V.; Warner, D. H.

2016-05-01

Predicting the rate at which dislocations overcome obstacles is key to understanding the microscopic features that govern the plastic flow of modern alloys. In this spirit, the current manuscript examines the rate at which an edge dislocation overcomes an obstacle in aluminum. Predictions were made using different popular variants of Harmonic Transition State Theory (HTST) and compared to those of direct Molecular Dynamics (MD) simulations. The HTST predictions were found to be grossly inaccurate due to the large entropy barrier associated with the dislocation-obstacle interaction. Considering the importance of finite temperature effects, the utility of the Finite Temperature String (FTS) method was then explored. While this approach was found capable of identifying a prominent reaction tube, it was not capable of computing the free energy profile along the tube. Lastly, the utility of the Transition Interface Sampling (TIS) approach was explored, which does not need a free energy profile and is known to be less reliant on the choice of reaction coordinate. The TIS approach was found capable of accurately predicting the rate, relative to direct MD simulations. This finding was utilized to examine the temperature and load dependence of the dislocation-obstacle interaction in a simple periodic cell configuration. An attractive rate prediction approach combining TST and simple continuum models is identified, and the strain rate sensitivity of individual dislocation obstacle interactions is predicted.

Effects of temperature on serrated flows of Al 0.5CoCrCuFeNi high-entropy alloy

DOE PAGES

Chen, Shuying; Xie, Xie; Chen, Bilin; ...

2015-08-14

Compression behavior of the Al 0.5CoCrCuFeNi high-entropy alloy (HEA) was studied at different temperatures from 673 K to 873 K at a low strain rate of 5 x 10 –5/s to investigate the temperature effect on the mechanical properties and serration behavior. The face-centered-cubic (fcc) structure is confirmed at the lower temperature of 673 K and 773 K, and a structure of mixed fcc and body-centered cubic (bcc) is identified at a higher temperature of 873 K after compression tests using high-energy synchrotron x-ray diffraction. As a result, by comparing the stress–strain curves at different temperatures, two opposite directions ofmore » serrations types were found, named upward serrations appearing at 673 K and 773 K and downward serrations at 873 K, which may be due to dynamic strain aging.« less

The new finite temperature Schrödinger equations with strong or weak interaction

NASA Astrophysics Data System (ADS)

Li, Heling; Yang, Bin; Shen, Hongjun

2017-07-01

Implanting the thoughtway of thermostatistics into quantum mechanics, we formulate new Schrödinger equations of multi-particle and single-particle respectively at finite temperature. To get it, the pure-state free energies and the microscopic entropy operators are introduced and meantime the pure-state free energies take the places of mechanical energies at finite temperature. The definition of microscopic entropy introduced by Wu was also revised, and the strong or weak interactions dependent on temperature are considered in multi-particle Schrödinger Equations. Based on the new Schrödinger equation at finite temperature, two simple cases were analyzed. The first one is concerning some identical harmonic oscillators in N lattice points and the other one is about N unrelated particles in three dimensional in finite potential well. From the results gotten, we conclude that the finite temperature Schrödinger equation is particularly important for mesoscopic systems.

Anomalous influence of spin fluctuations on the heat capacity and entropy in a strongly correlated helical ferromagnet MnSi

NASA Astrophysics Data System (ADS)

Povzner, A. A.; Volkov, A. G.; Nogovitsyna, T. A.

2017-02-01

The influence of spin fluctuations on the thermodynamic properties of a helical ferromagnet MnSi has been investigated in the framework of the Hubbard model with the electronic spectrum determined from the first-principles LDA + U + SO calculation, which is extended taking into account the Hund coupling and the Dzyaloshinskii-Moriya antisymmetric exchange. It has been shown that the ground state of the magnetic material is characterized by large zero-point fluctuations, which disappear at the temperature T* (< T c is the temperature of the magnetic phase transition). In this case, the entropy abruptly increases, and a lambdashaped anomaly appears in the temperature dependence of the heat capacity at constant volume ( C V ( T)). In the temperature range T* < T < T c , thermal fluctuations lead to the disappearance of the inhomogeneous magnetization. The competition between the increase in the entropy due to paramagnon excitations and its decrease as a result of the reduction in the amplitude of local magnetic moments, under the conditions of strong Hund exchange, is responsible for in the appearance of a "shoulder" in the dependence C V ( T)).

Heat, temperature and Clausius inequality in a model for active Brownian particles

PubMed Central

Marconi, Umberto Marini Bettolo; Puglisi, Andrea; Maggi, Claudio

2017-01-01

Methods of stochastic thermodynamics and hydrodynamics are applied to a recently introduced model of active particles. The model consists of an overdamped particle subject to Gaussian coloured noise. Inspired by stochastic thermodynamics, we derive from the system’s Fokker-Planck equation the average exchanges of heat and work with the active bath and the associated entropy production. We show that a Clausius inequality holds, with the local (non-uniform) temperature of the active bath replacing the uniform temperature usually encountered in equilibrium systems. Furthermore, by restricting the dynamical space to the first velocity moments of the local distribution function we derive a hydrodynamic description where local pressure, kinetic temperature and internal heat fluxes appear and are consistent with the previous thermodynamic analysis. The procedure also shows under which conditions one obtains the unified coloured noise approximation (UCNA): such an approximation neglects the fast relaxation to the active bath and therefore yields detailed balance and zero entropy production. In the last part, by using multiple time-scale analysis, we provide a constructive method (alternative to UCNA) to determine the solution of the Kramers equation and go beyond the detailed balance condition determining negative entropy production. PMID:28429787

Heat, temperature and Clausius inequality in a model for active Brownian particles.

PubMed

Marconi, Umberto Marini Bettolo; Puglisi, Andrea; Maggi, Claudio

2017-04-21

Methods of stochastic thermodynamics and hydrodynamics are applied to a recently introduced model of active particles. The model consists of an overdamped particle subject to Gaussian coloured noise. Inspired by stochastic thermodynamics, we derive from the system's Fokker-Planck equation the average exchanges of heat and work with the active bath and the associated entropy production. We show that a Clausius inequality holds, with the local (non-uniform) temperature of the active bath replacing the uniform temperature usually encountered in equilibrium systems. Furthermore, by restricting the dynamical space to the first velocity moments of the local distribution function we derive a hydrodynamic description where local pressure, kinetic temperature and internal heat fluxes appear and are consistent with the previous thermodynamic analysis. The procedure also shows under which conditions one obtains the unified coloured noise approximation (UCNA): such an approximation neglects the fast relaxation to the active bath and therefore yields detailed balance and zero entropy production. In the last part, by using multiple time-scale analysis, we provide a constructive method (alternative to UCNA) to determine the solution of the Kramers equation and go beyond the detailed balance condition determining negative entropy production.

Compression of digital images over local area networks. Appendix 1: Item 3. M.S. Thesis

NASA Technical Reports Server (NTRS)

Gorjala, Bhargavi

1991-01-01

Differential Pulse Code Modulation (DPCM) has been used with speech for many years. It has not been as successful for images because of poor edge performance. The only corruption in DPC is quantizer error but this corruption becomes quite large in the region of an edge because of the abrupt changes in the statistics of the signal. We introduce two improved DPCM schemes; Edge correcting DPCM and Edge Preservation Differential Coding. These two coding schemes will detect the edges and take action to correct them. In an Edge Correcting scheme, the quantizer error for an edge is encoded using a recursive quantizer with entropy coding and sent to the receiver as side information. In an Edge Preserving scheme, when the quantizer input falls in the overload region, the quantizer error is encoded and sent to the receiver repeatedly until the quantizer input falls in the inner levels. Therefore these coding schemes increase the bit rate in the region of an edge and require variable rate channels. We implement these two variable rate coding schemes on a token wing network. Timed token protocol supports two classes of messages; asynchronous and synchronous. The synchronous class provides a pre-allocated bandwidth and guaranteed response time. The remaining bandwidth is dynamically allocated to the asynchronous class. The Edge Correcting DPCM is simulated by considering the edge information under the asynchronous class. For the simulation of the Edge Preserving scheme, the amount of information sent each time is fixed, but the length of the packet or the bit rate for that packet is chosen depending on the availability capacity. The performance of the network, and the performance of the image coding algorithms, is studied.

The stochastic thermodynamics of a rotating Brownian particle in a gradient flow

PubMed Central

Lan, Yueheng; Aurell, Erik

2015-01-01

We compute the entropy production engendered in the environment from a single Brownian particle which moves in a gradient flow, and show that it corresponds in expectation to classical near-equilibrium entropy production in the surrounding fluid with specific mesoscopic transport coefficients. With temperature gradient, extra terms are found which result from the nonlinear interaction between the particle and the non-equilibrated environment. The calculations are based on the fluctuation relations which relate entropy production to the probabilities of stochastic paths and carried out in a multi-time formalism. PMID:26194015

Hydrogen absorption properties of Mg-Ni alloys prepared by bulk mechanical alloying

NASA Astrophysics Data System (ADS)

Kuji, Toshiro

2001-04-01

The thermodynamic properties of the hydrides of Mg2-xNi (x=0-0.5) alloys produced by bulk mechanical alloying (BMA) were determined from pressure-composition (PC) isotherms for absorption over temperatures from 623 to 423 K. The vant Hoff plot for the plateau pressures of isotherms clearly indicated the existence of high and low temperature hydrides with different entropy and enthalpy for hydride formation. It was found that both the entropy and enthalpy values for the high temperature hydride were more negative than for the low temperature hydride. The phase transition temperature was 525 K for Mg2.0Ni and decreased while increasing the value of x. This allotropic transformation was well confirmed by in-situ XRD observations from RT to 673 K under hydrogen atmosphere or in vacuum.

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.

Exceptional damage-tolerance of a medium-entropy alloy CrCoNi at cryogenic temperatures

DOE PAGES

Gludovatz, Bernd; Hohenwarter, Anton; Thurston, Keli V. S.; ...

2016-02-02

The high-entropy alloys are an intriguing new class of metallic materials that derive their properties not from a single dominant constituent, such as iron in steels, nor from the presence of a second phase, such as in nickel-base superalloys, but rather comprise multi-element systems that crystallize as a single phase, despite containing high concentrations (~20 at.%) of five or more elements with different crystal structures. Indeed, we have recently reported on one such single-phase high-entropy alloy, NiCoCrFeMn, which displays exceptional strength and toughness at cryogenic temperatures. Here which displays unprecedented strength-toughness properties that exceed those of all high-entropy alloys andmore » most multi-phase alloys. With roomtemperature tensile strengths of almost 1 GPa and KJIc fracture-toughness values above 200 MPa.m 1/2 (with crack-growth toughnesses exceeding 300 MPa.m 1/2), the strength, ductility and toughness of the NiCoCr alloy actually improve at cryogenic temperatures to unprecedented levels of strengths above 1.3 GPa, failure strains up to 90% and K JIc values of 275 MPa.m 1/2 (with crackgrowth toughnesses above 400 MPa.m 1/2). These properties appear to result from continuous steady strain hardening, which acts to suppress plastic instability, resulting from pronounced dislocation activity and deformation-induced nano-twinning.« less

SUPERMODEL ANALYSIS OF GALAXY CLUSTERS

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

Fusco-Femiano, R.; Cavaliere, A.; Lapi, A.

2009-11-01

We present the analysis of the X-ray brightness and temperature profiles for six clusters belonging to both the Cool Core (CC) and Non Cool Core (NCC) classes, in terms of the Supermodel (SM) developed by Cavaliere et al. Based on the gravitational wells set by the dark matter (DM) halos, the SM straightforwardly expresses the equilibrium of the intracluster plasma (ICP) modulated by the entropy deposited at the boundary by standing shocks from gravitational accretion, and injected at the center by outgoing blast waves from mergers or from outbursts of active galactic nuclei. The cluster set analyzed here highlights notmore » only how simply the SM represents the main dichotomy CC versus NCC clusters in terms of a few ICP parameters governing the radial entropy run, but also how accurately it fits even complex brightness and temperature profiles. For CC clusters like A2199 and A2597, the SM with a low level of central entropy straightforwardly yields the characteristic peaked profile of the temperature marked by a decline toward the center, without requiring currently strong radiative cooling and high mass deposition rates. NCC clusters like A1656 require instead a central entropy floor of a substantial level, and some like A2256 and even more A644 feature structured temperature profiles that also call for a definite floor extension; in such conditions the SM accurately fits the observations, and suggests that in these clusters the ICP has been just remolded by a merger event, in the way of a remnant cool core. The SM also predicts that DM halos with high concentration should correlate with flatter entropy profiles and steeper brightness in the outskirts; this is indeed the case with A1689, for which from X-rays we find concentration values c approx 10, the hallmark of an early halo formation. Thus, we show the SM to constitute a fast tool not only to provide wide libraries of accurate fits to X-ray temperature and density profiles, but also to retrieve from the ICP archives specific information concerning the physical histories of DM and baryons in the inner and the outer cluster regions.« less

Effects of temperature and pressure on thermodynamic properties of Cd0.50 Zn0.50 Se alloy

NASA Astrophysics Data System (ADS)

Aarifeen, Najm ul; Afaq, A.

2017-09-01

Thermodynamic properties of \\text{C}{{\\text{d}}0.50} \\text{Z}{{\\text{n}}0.50} Se alloy are studied using quasi harmonic model for pressure range 0-10 GPa and temperature range 0-1000 K. The structural optimization is obtained by self consistent field calculations and full-potential linear muffin-tin orbital method with GGA+U as an exchange correlation functional where U=2.3427 eV is the hubbard potential. The effects of temperature and pressure on the bulk modulus, Helmholtz free energy, internal energy, entropy, Debye temperature, Grüneisen parameter, thermal expansion coefficient and heat capacities of the material are observed and discussed. The bulk modulus, Helmholtz free energy and Debye temperature are found to decrease with increasing temperature while there is an increasing behavior when the pressure rises. Whereas internal energy has increasing trend with rises in temperature and it almost remains insensitive to pressure. The entropy of the system increases (decreases) with a rise of pressure (temperature).

Local phase space and edge modes for diffeomorphism-invariant theories

NASA Astrophysics Data System (ADS)

Speranza, Antony J.

2018-02-01

We discuss an approach to characterizing local degrees of freedom of a subregion in diffeomorphism-invariant theories using the extended phase space of Donnelly and Freidel [36]. Such a characterization is important for defining local observables and entanglement entropy in gravitational theories. Traditional phase space constructions for subregions are not invariant with respect to diffeomorphisms that act at the boundary. The extended phase space remedies this problem by introducing edge mode fields at the boundary whose transformations under diffeomorphisms render the extended symplectic structure fully gauge invariant. In this work, we present a general construction for the edge mode symplectic structure. We show that the new fields satisfy a surface symmetry algebra generated by the Noether charges associated with the edge mode fields. For surface-preserving symmetries, the algebra is universal for all diffeomorphism-invariant theories, comprised of diffeomorphisms of the boundary, SL(2, ℝ) transformations of the normal plane, and, in some cases, normal shearing transformations. We also show that if boundary conditions are chosen such that surface translations are symmetries, the algebra acquires a central extension.

Stokes-Einstein relation and excess entropy in Al-rich Al-Cu melts

NASA Astrophysics Data System (ADS)

Pasturel, A.; Jakse, N.

2016-07-01

We investigate the conditions for the validity of the Stokes-Einstein relation that connects diffusivity to viscosity in melts using entropy-scaling relationships developed by Rosenfeld. Employing ab initio molecular dynamics simulations to determine transport and structural properties of liquid Al1-xCux alloys (with composition x ≤ 0.4), we first show that reduced self-diffusion coefficients and viscosities, according to Rosenfeld's formulation, scale with the two-body approximation of the excess entropy except the reduced viscosity for x = 0.4. Then, we use our findings to evidence that the Stokes-Einstein relation using effective atomic radii is not valid in these alloys while its validity can be related to the temperature dependence of the partial pair-excess entropies of both components. Finally, we derive a relation between the ratio of the self-diffusivities of the components and the ratio of their pair excess entropies.

MoNbTaV Medium-Entropy Alloy

DOE PAGES

Yao, Hongwei; Qiao, Jun -Wei; Gao, Michael; ...

2016-05-19

Guided by CALPHAD (Calculation of Phase Diagrams) modeling, the refractory medium-entropy alloy MoNbTaV was synthesized by vacuum arc melting under a high-purity argon atmosphere. A body-centered cubic solid solution phase was experimentally confirmed in the as-cast ingot using X-ray diffraction and scanning electron microscopy. The measured lattice parameter of the alloy (3.208 Å) obeys the rule of mixtures (ROM), but the Vickers microhardness (4.95 GPa) and the yield strength (1.5 GPa) are about 4.5 and 4.6 times those estimated from the ROM, respectively. Using a simple model on solid solution strengthening predicts a yield strength of approximately 1.5 GPa. Inmore » conclusion, thermodynamic analysis shows that the total entropy of the alloy is more than three times the configurational entropy at room temperature, and the entropy of mixing exhibits a small negative departure from ideal mixing.« less

Sign reversal of transformation entropy change in Co{sub 2}Cr(Ga,Si) shape memory alloys

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

Xu, Xiao, E-mail: xu@material.tohoku.ac.jp; Omori, Toshihiro; Kainuma, Ryosuke

2015-11-02

In situ X-ray diffraction (XRD) measurements and compression tests were performed on Co{sub 2}Cr(Ga,Si) shape memory alloys. The reentrant martensitic transformation behavior was directly observed during the in situ XRD measurements. The high-temperature parent phase and low-temperature reentrant parent phase were found to have a continuous temperature dependence of lattice parameter, therefore suggesting that they are the same phase in nature. Moreover, compression tests were performed on a parent-phase single crystal sample; an evolution from normal to inverse temperature dependence of critical stress for martensitic transformation was directly observed. Based on the Clausius-Clapeyron analysis, a sign reversal of entropy changemore » can be expected on the same alloy.« less

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

Entanglement entropy of AdS5 × S5 with massive flavors

NASA Astrophysics Data System (ADS)

Hu, Sen; Wu, Guozhen

2018-01-01

We consider backreacted AdS5 × S5 coupled with Nf massive flavors introduced by D7 branes. The backreacted geometry is in the Veneziano limit with fixed Nf/Nc. By dividing one of the directions into a line segment with length l, we get two subspaces. Then we calculate the entanglement entropy between them. With the method of [I. R. Klebanov, D. Kutasov and A. Murugan, Nucl. Phys. B 796, 274 (2008)], we are able to find the cut-off independent part of the entanglement entropy and finally find that this geometry shows no confinement/deconfinement phase transition at zero temperature from the holographic entanglement entropy point of view similar to the case in pure AdS5 × S5.

Natural convection of a two-dimensional Boussinesq fluid does not maximize entropy production.

PubMed

Bartlett, Stuart; Bullock, Seth

2014-08-01

Rayleigh-Bénard convection is a canonical example of spontaneous pattern formation in a nonequilibrium system. It has been the subject of considerable theoretical and experimental study, primarily for systems with constant (temperature or heat flux) boundary conditions. In this investigation, we have explored the behavior of a convecting fluid system with negative feedback boundary conditions. At the upper and lower system boundaries, the inward heat flux is defined such that it is a decreasing function of the boundary temperature. Thus the system's heat transport is not constrained in the same manner that it is in the constant temperature or constant flux cases. It has been suggested that the entropy production rate (which has a characteristic peak at intermediate heat flux values) might apply as a selection rule for such a system. In this work, we demonstrate with Lattice Boltzmann simulations that entropy production maximization does not dictate the steady state of this system, despite its success in other, somewhat similar scenarios. Instead, we will show that the same scaling law of dimensionless variables found for constant boundary conditions also applies to this system.

Determination of the magnetocaloric entropy change by field sweep using a heat flux setup

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

Monteiro, J. C. B., E-mail: jolmiui@gmail.com; Reis, R. D. dos; Mansanares, A. M.

2014-08-18

We report on a simple setup using a heat flux sensor adapted to a Quantum Design Physical Property Measurement System to determine the magnetocaloric entropy change (ΔS). The major differences for the existing setups are the simplicity of this assembly and the ease to obtain the isothermal entropy change either by a field sweep or a temperature sweep process. We discuss the use of these two processes applied to Gd and Gd{sub 5}Ge{sub 2}Si{sub 2} samples. The results are compared to the temperature sweep measurements and they show the advantages of this setup and of the field sweep procedure. Wemore » found a significant reduction of ΔS and on the refrigerating cooling power (RCP) at low field changes in a field sweep process when the sample is not driven to the same initial state for each temperature. We show that the field sweep process without any measuring protocol is the only correct way to experimentally determine ΔS and RCP for a practical regenerative refrigerator.« less

Surface reconstruction of InAs (001) depending on the pressure and temperature examined by density functional thermodynamics.

PubMed

Yeu, In Won; Park, Jaehong; Han, Gyuseung; Hwang, Cheol Seong; Choi, Jung-Hae

2017-09-06

A detailed understanding of the atomic configuration of the compound semiconductor surface, especially after reconstruction, is very important for the device fabrication and performance. While there have been numerous experimental studies using the scanning probe techniques, further theoretical studies on surface reconstruction are necessary to promote the clear understanding of the origins and development of such subtle surface structures. In this work, therefore, a pressure-temperature surface reconstruction diagram was constructed for the model case of the InAs (001) surface considering both the vibrational entropy and configurational entropy based on the density functional theory. Notably, the equilibrium fraction of various reconstructions was determined as a function of the pressure and temperature, not as a function of the chemical potential, which largely facilitated the direct comparison with the experiments. By taking into account the entropy effects, the coexistence of the multiple reconstructions and the fractional change of each reconstruction by the thermodynamic condition were predicted and were in agreement with the previous experimental observations. This work provides the community with a useful framework for such type of theoretical studies.

Technique for direct measurement of magnetic entropy of solids: Results for dysprosium titanium oxide

NASA Technical Reports Server (NTRS)

Flood, D. J.

1974-01-01

A measurement technique was devised which permits direct observation of the magnetic entropy of solids as a function of applied magnetic field. Measurements were made of the magnetic entropy, in the temperature range 2 to 20 K, of polycrystalline samples of dysprosium titanium oxide (Dy2Ti2O7) to determine its suitability for use as the working substance of a magnetic refrigerator. Magnetization measurements were also made at 4.2 K and below to provide additional information on the nature of the compound. The measurements indicated that crystalline electric fields perturbed the ground state of the dysprosium ions, removed the 16-fold degeneracy predicted by Hund's rules, and left only a twofold degeneracy in its place. A positive, temperature independent contribution to the magnetization was observed in the saturation region, which indicated that the doublet ground-state wave function was perturbed by a nearby unpopulated upper energy level.

Discussion of enthalpy, entropy and free energy of formation of GaN

NASA Astrophysics Data System (ADS)

Jacob, K. T.; Rajitha, G.

2009-07-01

Presented in this letter is a critical discussion of a recent paper on experimental investigation of the enthalpy, entropy and free energy of formation of gallium nitride (GaN) published in this journal [T.J. Peshek, J.C. Angus, K. Kash, J. Cryst. Growth 311 (2008) 185-189]. It is shown that the experimental technique employed detects neither the equilibrium partial pressure of N 2 corresponding to the equilibrium between Ga and GaN at fixed temperatures nor the equilibrium temperature at constant pressure of N 2. The results of Peshek et al. are discussed in the light of other information on the Gibbs energy of formation available in the literature. Entropy of GaN is derived from heat-capacity measurements. Based on a critical analysis of all thermodynamic information now available, a set of optimized parameters is identified and a table of thermodynamic data for GaN developed from 298.15 to 1400 K.

Analysis of natural convection in nanofluid-filled H-shaped cavity by entropy generation and heatline visualization using lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Rahimi, Alireza; Sepehr, Mohammad; Lariche, Milad Janghorban; Mesbah, Mohammad; Kasaeipoor, Abbas; Malekshah, Emad Hasani

2018-03-01

The lattice Boltzmann simulation of natural convection in H-shaped cavity filled with nanofluid is performed. The entropy generation analysis and heatline visualization are employed to analyze the considered problem comprehensively. The produced nanofluid is SiO2-TiO2/Water-EG (60:40) hybrid nanofluid, and the thermal conductivity and dynamic viscosity of used nanofluid are measured experimentally. To use the experimental data of thermal conductivity and dynamic viscosity, two sets of correlations based on temperature for six different solid volume fractions of 0.5, 1, 1.5, 2, 2.5 and 3 vol% are derived. The influences of different governing parameters such different aspect ratio, solid volume fractions of nanofluid and Rayleigh numbers on the fluid flow, temperature filed, average/local Nusselt number, total/local entropy generation and heatlines are presented.

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.

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

NASA Technical Reports Server (NTRS)

1976-01-01

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

Cascade control of superheated steam temperature with neuro-PID controller.

PubMed

Zhang, Jianhua; Zhang, Fenfang; Ren, Mifeng; Hou, Guolian; Fang, Fang

2012-11-01

In this paper, an improved cascade control methodology for superheated processes is developed, in which the primary PID controller is implemented by neural networks trained by minimizing error entropy criterion. The entropy of the tracking error can be estimated recursively by utilizing receding horizon window technique. The measurable disturbances in superheated processes are input to the neuro-PID controller besides the sequences of tracking error in outer loop control system, hence, feedback control is combined with feedforward control in the proposed neuro-PID controller. The convergent condition of the neural networks is analyzed. The implementation procedures of the proposed cascade control approach are summarized. Compared with the neuro-PID controller using minimizing squared error criterion, the proposed neuro-PID controller using minimizing error entropy criterion may decrease fluctuations of the superheated steam temperature. A simulation example shows the advantages of the proposed method. Copyright © 2012 ISA. Published by Elsevier Ltd. All rights reserved.

Classical and quantum Reissner-Nordström black hole thermodynamics and first order phase transition

NASA Astrophysics Data System (ADS)

Ghaffarnejad, Hossein

2016-01-01

First we consider classical Reissner-Nordström black hole (CRNBH) metric which is obtained by solving Einstein-Maxwell metric equation for a point electric charge e inside of a spherical static body with mass M. It has 2 interior and exterior horizons. Using Bekenstein-Hawking entropy theorem we calculate interior and exterior entropy, temperature, Gibbs free energy and heat capacity at constant electric charge. We calculate first derivative of the Gibbs free energy with respect to temperature which become a singular function having a singularity at critical point Mc=2|e|/√{3} with corresponding temperature Tc=1/24π√{3|e|}. Hence we claim first order phase transition is happened there. Temperature same as Gibbs free energy takes absolutely positive (negative) values on the exterior (interior) horizon. The Gibbs free energy takes two different positive values synchronously for 0< T< Tc but not for negative values which means the system is made from two subsystem. For negative temperatures entropy reaches to zero value at Tto-∞ and so takes Bose-Einstein condensation single state. Entropy increases monotonically in case 0< T< Tc. Regarding results of the work presented at Wang and Huang (Phys. Rev. D 63:124014, 2001) we calculate again the mentioned thermodynamical variables for remnant stable final state of evaporating quantum Reissner-Nordström black hole (QRNBH) and obtained results same as one in case of the CRNBH. Finally, we solve mass loss equation of QRNBH against advance Eddington-Finkelstein time coordinate and derive luminosity function. We obtain switching off of QRNBH evaporation before than the mass completely vanishes. It reaches to a could Lukewarm type of RN black hole which its final remnant mass is m_{final}=|e| in geometrical units. Its temperature and luminosity vanish but not in Schwarzschild case of evaporation. Our calculations can be take some acceptable statements about information loss paradox (ILP).

A theoretical study on reaction mechanisms and kinetics of thiophene hydrodesulfurization over MoS 2 catalysts

DOE PAGES

Jin, Qiu; Chen, Biaohua; Ren, Zhibo; ...

2018-02-10

In the present study, thiophene hydrodesulphurization (HDS) over the Mo-edge, the S-edge, and the Mo-S connection edge of MoS 2 catalyst with 50% sulfur coverage was studied using first-principles based microkinetic modeling. Two parallel HDS routes, i.e., direct desulfurization (DDS) and hydrogenation (HYD) were taken into account. It has been found that the major reaction route of thiophene HDS on the Mo- and the Mo-S edges is temperature dependent. In the low temperature range of 500–600 K, the HYD route is dominant, leading to the C 4H 8 formation. As the temperature increases, the DDS route becomes competitive with themore » HYD route. At the temperature above 650 K, the DDS route will be the dominant HDS reaction route on the Mo- and the Mo-S edges. The DDS route leading to the formation of C 4H 6 is the major thiophene HDS reaction route on the S-edge in the entire temperature range of 500–750 K. The microkinetic modeling results show the overall HDS activity on the S-edge is lower than it on the Mo- and the Mo-S edges. The Mo-S edge also provides a preferential reaction pathway, which facilitates 2-hydrothiophene migration from the Mo-edge to the S-edge, followed by remaining elementary steps with lower activation barriers in the DDS route.« less

A theoretical study on reaction mechanisms and kinetics of thiophene hydrodesulfurization over MoS 2 catalysts

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

Jin, Qiu; Chen, Biaohua; Ren, Zhibo

In the present study, thiophene hydrodesulphurization (HDS) over the Mo-edge, the S-edge, and the Mo-S connection edge of MoS 2 catalyst with 50% sulfur coverage was studied using first-principles based microkinetic modeling. Two parallel HDS routes, i.e., direct desulfurization (DDS) and hydrogenation (HYD) were taken into account. It has been found that the major reaction route of thiophene HDS on the Mo- and the Mo-S edges is temperature dependent. In the low temperature range of 500–600 K, the HYD route is dominant, leading to the C 4H 8 formation. As the temperature increases, the DDS route becomes competitive with themore » HYD route. At the temperature above 650 K, the DDS route will be the dominant HDS reaction route on the Mo- and the Mo-S edges. The DDS route leading to the formation of C 4H 6 is the major thiophene HDS reaction route on the S-edge in the entire temperature range of 500–750 K. The microkinetic modeling results show the overall HDS activity on the S-edge is lower than it on the Mo- and the Mo-S edges. The Mo-S edge also provides a preferential reaction pathway, which facilitates 2-hydrothiophene migration from the Mo-edge to the S-edge, followed by remaining elementary steps with lower activation barriers in the DDS route.« less

Trends in entropy production during ecosystem development in the Amazon Basin.

PubMed

Holdaway, Robert J; Sparrow, Ashley D; Coomes, David A

2010-05-12

Understanding successional trends in energy and matter exchange across the ecosystem-atmosphere boundary layer is an essential focus in ecological research; however, a general theory describing the observed pattern remains elusive. This paper examines whether the principle of maximum entropy production could provide the solution. A general framework is developed for calculating entropy production using data from terrestrial eddy covariance and micrometeorological studies. We apply this framework to data from eight tropical forest and pasture flux sites in the Amazon Basin and show that forest sites had consistently higher entropy production rates than pasture sites (0.461 versus 0.422 W m(-2) K(-1), respectively). It is suggested that during development, changes in canopy structure minimize surface albedo, and development of deeper root systems optimizes access to soil water and thus potential transpiration, resulting in lower surface temperatures and increased entropy production. We discuss our results in the context of a theoretical model of entropy production versus ecosystem developmental stage. We conclude that, although further work is required, entropy production could potentially provide a much-needed theoretical basis for understanding the effects of deforestation and land-use change on the land-surface energy balance.

Effect of Temperature on the Physico-Chemical Properties of a Room Temperature Ionic Liquid (1-Methyl-3-pentylimidazolium Hexafluorophosphate) with Polyethylene Glycol Oligomer

PubMed Central

Wu, Tzi-Yi; Chen, Bor-Kuan; Hao, Lin; Peng, Yu-Chun; Sun, I-Wen

2011-01-01

A systematic study of the effect of composition on the thermo-physical properties of the binary mixtures of 1-methyl-3-pentyl imidazolium hexafluorophosphate [MPI][PF6] with poly(ethylene glycol) (PEG) [Mw = 400] is presented. The excess molar volume, refractive index deviation, viscosity deviation, and surface tension deviation values were calculated from these experimental density, ρ, refractive index, n, viscosity, η, and surface tension, γ, over the whole concentration range, respectively. The excess molar volumes are negative and continue to become increasingly negative with increasing temperature; whereas the viscosity and surface tension deviation are negative and become less negative with increasing temperature. The surface thermodynamic functions, such as surface entropy, enthalpy, as well as standard molar entropy, Parachor, and molar enthalpy of vaporization for pure ionic liquid, have been derived from the temperature dependence of the surface tension values. PMID:21731460

Phase stability and magnetic behavior of FeCrCoNiGe high-entropy alloy

NASA Astrophysics Data System (ADS)

Huang, Shuo; Vida, Ádám; Molnár, Dávid; Kádas, Krisztina; Varga, Lajos Károly; Holmström, Erik; Vitos, Levente

2015-12-01

We report an alternative FeCrCoNiGe magnetic material based on FeCrCoNi high-entropy alloy with Curie point far below the room temperature. Investigations are done using first-principles calculations and key experimental measurements. Results show that the equimolar FeCrCoNiGe system is decomposed into a mixture of face-centered cubic and body-centered cubic solid solution phases. The increased stability of the ferromagnetic order in the as-cast FeCrCoNiGe composite, with measured Curie temperature of 640 K, is explained using the exchange interactions.

The two-box model of climate: limitations and applications to planetary habitability and maximum entropy production studies.

PubMed

Lorenz, Ralph D

2010-05-12

The 'two-box model' of planetary climate is discussed. This model has been used to demonstrate consistency of the equator-pole temperature gradient on Earth, Mars and Titan with what would be predicted from a principle of maximum entropy production (MEP). While useful for exposition and for generating first-order estimates of planetary heat transports, it has too low a resolution to investigate climate systems with strong feedbacks. A two-box MEP model agrees well with the observed day : night temperature contrast observed on the extrasolar planet HD 189733b.

The two-box model of climate: limitations and applications to planetary habitability and maximum entropy production studies

PubMed Central

Lorenz, Ralph D.

2010-01-01

The ‘two-box model’ of planetary climate is discussed. This model has been used to demonstrate consistency of the equator–pole temperature gradient on Earth, Mars and Titan with what would be predicted from a principle of maximum entropy production (MEP). While useful for exposition and for generating first-order estimates of planetary heat transports, it has too low a resolution to investigate climate systems with strong feedbacks. A two-box MEP model agrees well with the observed day : night temperature contrast observed on the extrasolar planet HD 189733b. PMID:20368253

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.

Thermodynamical property of entanglement entropy for excited states.

PubMed

Bhattacharya, Jyotirmoy; Nozaki, Masahiro; Takayanagi, Tadashi; Ugajin, Tomonori

2013-03-01

We argue that the entanglement entropy for a very small subsystem obeys a property which is analogous to the first law of thermodynamics when we excite the system. In relativistic setups, its effective temperature is proportional to the inverse of the subsystem size. This provides a universal relationship between the energy and the amount of quantum information. We derive the results using holography and confirm them in two-dimensional field theories. We will also comment on an example with negative specific heat and suggest a connection between the second law of thermodynamics and the strong subadditivity of entanglement entropy.

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.

A Summary/Overview of Ejector Augmentor Theory and Performance. Volume 1. Technical Discussion

DTIC Science & Technology

1979-09-01

P Tt ’ Pt m m P - tp pp ptm Pt P Pt Tt n CONSTANT PRESSURE MIXIN -,"--"MIXING INITIAL HEAT ADDITION TO THE PRIMARY w It s sm S Sm ENTROPY, s FfGURE 2...TEMPERATURE-ENTROPY DIAGRAM FOR AN EJECTOR CYCLE ........ . .. I.... ...T H NITIAL HEAT ADDITION TO THE PRIMARY s s sm s8 psi Pt s Tt s ex AIR Uu...s Sm = (8) This Increase in entropy drives the cycle performance to lower values of calcu- lated p, as shown in Figure 4. The only boundary condition

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.

Fisher information and Rényi entropies in dynamical systems.

PubMed

Godó, B; Nagy, Á

2017-07-01

The link between the Fisher information and Rényi entropies is explored. The relationship is based on a thermodynamical formalism based on Fisher information with a parameter, β, which is interpreted as the inverse temperature. The Fisher heat capacity is defined and found to be sensitive to changes of higher order than the analogous quantity in the conventional formulation.

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.

Entropy generation in a second grade magnetohydrodynamic nanofluid flow over a convectively heated stretching sheet with nonlinear thermal radiation and viscous dissipation

NASA Astrophysics Data System (ADS)

Sithole, Hloniphile; Mondal, Hiranmoy; Sibanda, Precious

2018-06-01

This study addresses entropy generation in magnetohydrodynamic flow of a second grade nanofluid over a convectively heated stretching sheet with nonlinear thermal radiation and viscous dissipation. The second grade fluid is assumed to be electrically conducting and is permeated by an applied non-uniform magnetic field. We further consider the impact on the fluid properties and the Nusselt number of homogeneous-heterogeneous reactions and a convective boundary condition. The mathematical equations are solved using the spectral local linearization method. Computations for skin-friction coefficient and local Nusselt number are carried out and displayed in a table. It is observed that the effects of the thermophoresis parameter is to increase the temperature distributions throughout the boundary layer. The entropy generation is enhanced by larger magnetic parameters and increasing Reynolds number. The aim of this manuscript is to pay more attention of entropy generation analysis with heat and fluid flow on second grade nanofluids to improve the system performance. Also the fluid velocity and temperature in the boundary layer region rise significantly for increasing the values of the second grade nanofluid parameter.

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.

Theoretical insight of adsorption thermodynamics of multifunctional molecules on metal surfaces

NASA Astrophysics Data System (ADS)

Loffreda, David

2006-05-01

Adsorption thermodynamics based on density functional theory (DFT) calculations are exposed for the interaction of several multifunctional molecules with Pt and Au(1 1 0)-(1 × 2) surfaces. The Gibbs free adsorption energy explicitly depends on the adsorption internal energy, which is derived from DFT adsorption energy, and the vibrational entropy change during the chemisorption process. Zero-point energy (ZPE) corrections have been systematically applied to the adsorption energy. Moreover the vibrational entropy change has been computed on the basis of DFT harmonic frequencies (gas and adsorbed phases, clean surfaces), which have been extended to all the adsorbate vibrations and the metallic surface phonons. The phase diagrams plotted in realistic conditions of temperature (from 100 to 400 K) and pressure (0.15 atm) show that the ZPE corrected adsorption energy is the main contribution. When strong chemisorption is considered on the Pt surface, the multifunctional molecules are adsorbed on the surface in the considered temperature range. In contrast for weak chemisorption on the Au surface, the thermodynamic results should be held cautiously. The systematic errors of the model (choice of the functional, configurational entropy and vibrational entropy) make difficult the prediction of the adsorption-desorption phase boundaries.

Computational study of configurational and vibrational contributions to the thermodynamics of substitutional alloys: The case of Ni3Al

NASA Astrophysics Data System (ADS)

Michelon, M. F.; Antonelli, A.

2010-03-01

We have developed a methodology to study the thermodynamics of order-disorder transformations in n -component substitutional alloys that combines nonequilibrium methods, which can efficiently compute free energies, with Monte Carlo simulations, in which configurational and vibrational degrees of freedom are simultaneously considered on an equal footing basis. Furthermore, with this methodology one can easily perform simulations in the canonical and in the isobaric-isothermal ensembles, which allow the investigation of the bulk volume effect. We have applied this methodology to calculate configurational and vibrational contributions to the entropy of the Ni3Al alloy as functions of temperature. The simulations show that when the volume of the system is kept constant, the vibrational entropy does not change upon transition while constant-pressure calculations indicate that the volume increase at the order-disorder transition causes a vibrational entropy increase of 0.08kB/atom . This is significant when compared to the configurational entropy increase of 0.27kB/atom . Our calculations also indicate that the inclusion of vibrations reduces in about 30% the order-disorder transition temperature determined solely considering the configurational degrees of freedom.

Charged Dirac Particles' Hawking Radiation via Tunneling of Both Horizons and Thermodynamics Properties of Kerr-Newman-Kasuya-Taub-NUT-AdS Black Holes

NASA Astrophysics Data System (ADS)

Ali, M. Hossain; Sultana, Kausari

2013-12-01

We investigate Hawking radiation of electrically and magnetically charged Dirac particles from a dyonic Kerr-Newman-Kasuya-Taub-NUT-Anti-de Sitter (KNKTN-AdS) black hole by considering thermal characters of both the outer and inner horizons. We apply Damour-Ruffini method and membrane method to calculate the temperature and the entropy of the inner horizon of the KNKTN-AdS black hole. The inner horizon admits thermal character with positive temperature and entropy proportional to its area. The inner horizon entropy contributes to the total entropy of the black hole in the context of Nernst theorem. Considering conservation of energy, charges, angular momentum, and the back-reaction of emitting particles to the spacetime, we obtain the emission spectra for both the inner and outer horizons. The total emission rate is obtained as the product of the emission rates of the inner and outer horizons. It deviates from the purely thermal spectrum with the leading term exactly the Boltzman factor and can bring some information out. The result thus can be treated as an explanation to the information loss paradox.

On Entropy Generation and the Effect of Heat and Mass Transfer Coupling in a Distillation Process

NASA Astrophysics Data System (ADS)

Burgos-Madrigal, Paulina; Mendoza, Diego F.; López de Haro, Mariano

2018-01-01

The entropy production rates as obtained from the exergy analysis, entropy balance and the nonequilibrium thermodynamics approach are compared for two distillation columns. The first case is a depropanizer column involving a mixture of ethane, propane, n-butane and n-pentane. The other is a weighed sample of Mexican crude oil distilled with a pilot scale fractionating column. The composition, temperature and flow profiles, for a given duty and operating conditions in each column, are obtained with the Aspen Plus V8.4 software by using the RateFrac model with a rate-based nonequilibrium column. For the depropanizer column the highest entropy production rate is found in the central trays where most of the mass transfer occurs, while in the second column the highest values correspond to the first three stages (where the vapor mixture is in contact with the cold liquid reflux), and to the last three stages (where the highest temperatures take place). The importance of the explicit inclusion of thermal diffusion in these processes is evaluated. In the depropanizer column, the effect of the coupling between heat and mass transfer is found to be negligible, while for the fractionating column it becomes appreciable.

Probing the extensive nature of entropy

NASA Astrophysics Data System (ADS)

Salagaram, T.; Chetty, N.

2013-08-01

We have devised a general numerical scheme applied to a system of independent, distinguishable, non-interacting particles, to demonstrate in a direct manner the extensive nature of statistical entropy. Working within the microcanonical ensemble, our methods enable one to directly monitor the approach to the thermodynamic limit (N → ∞) in a manner that has not been known before. We show that (sN - s∞) → N-α where sN is the entropy per particle for N particles and S∞ is the entropy per particle in the thermodynamic limit. We demonstrate universal behaviour by considering a number of different systems each defined by its unique single-particle spectrum. Various thermodynamic quantities as a function of N may be computed using our methods; in this paper, we focus on the entropy, the chemical potential and the temperature. Our results are applicable to systems of finite size, e.g. nano-particle systems. Furthermore, we demonstrate a new phenomenon, referred to as entropic interference, which manifests as a cancellation of terms in the thermodynamic limit and which results in the additive nature of entropy.

Irreversible entropy model for damage diagnosis in resistors

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

Cuadras, Angel, E-mail: angel.cuadras@upc.edu; Crisóstomo, Javier; Ovejas, Victoria J.

2015-10-28

We propose a method to characterize electrical resistor damage based on entropy measurements. Irreversible entropy and the rate at which it is generated are more convenient parameters than resistance for describing damage because they are essentially positive in virtue of the second law of thermodynamics, whereas resistance may increase or decrease depending on the degradation mechanism. Commercial resistors were tested in order to characterize the damage induced by power surges. Resistors were biased with constant and pulsed voltage signals, leading to power dissipation in the range of 4–8 W, which is well above the 0.25 W nominal power to initiate failure. Entropymore » was inferred from the added power and temperature evolution. A model is proposed to understand the relationship among resistance, entropy, and damage. The power surge dissipates into heat (Joule effect) and damages the resistor. The results show a correlation between entropy generation rate and resistor failure. We conclude that damage can be conveniently assessed from irreversible entropy generation. Our results for resistors can be easily extrapolated to other systems or machines that can be modeled based on their resistance.« less

Multisystem Temperature Equilibration and the Second Law

ERIC Educational Resources Information Center

Leff, Harvey S.

1977-01-01

Shows that the entropy change during the temperature equilibration of an isolated collection of systems which may exchange heat (but not work) energy is positive when the constant-volume heat capacity of each system is a non-negative function of the temperature. (MLH)

High-temperature heat capacity of Co3O4 spinel: thermally induced spin unpairing transition

USGS Publications Warehouse

Mocala, K.; Navrotsky, A.; Sherman, David M.

1992-01-01

A strong anomaly was found in the heat capacity of Co3O4 between 1000 K and the decomposition temperature. This anomaly is not related to the decomposition of Co3O4 to CoO. The measured entropy of transition, ??S=46??4 J mol-1 K-1 of Co3O4, supports the interpretation that this anomaly reflects a spin unpairing transition in octahedrally coordinated Co3+ cations. Experimental values of heat capacity, heat content and entropy of Co3O4 in the high temperature region are provided. The enthalpy of the spin unpairing transition is 53??4 kJ mol-1 of Co3O4. ?? 1992 Springer-Verlag.

Plasticity performance of Al 0.5 CoCrCuFeNi high-entropy alloys under nanoindentation

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

Yu, Li-ping; Chen, Shu-ying; Ren, Jing-li

2017-04-01

The statistical and dynamic behaviors of the displacement-load curves of a high-entropy alloy, Al0.5 CoCrCuFeNi, were analyzed for the nanoindentation performed at two temperatures. Critical behavior of serrations at room temperature and chaotic flows at 200 °C were detected. These results are attributed to the interaction among a large number of slip bands. For the nanoindentation at room temperature, recurrent partial events between slip bands introduce a hierarchy of length scales, leading to a critical state. For the nanoindentation at 200 °C, there is no spatial interference between two slip bands, which is corresponding to the evolution of separated trajectorymore » of chaotic behavior« less

Differential network as an indicator of osteoporosis with network entropy.

PubMed

Ma, Lili; Du, Hongmei; Chen, Guangdong

2018-07-01

Osteoporosis is a common skeletal disorder characterized by a decrease in bone mass and density. The peak bone mass (PBM) is a significant determinant of osteoporosis. To gain insights into the indicating effect of PBM to osteoporosis, this study focused on characterizing the PBM networks and identifying key genes. One biological data set with 12 monocyte low PBM samples and 11 high PBM samples was derived to construct protein-protein interaction networks (PPINs). Based on clique-merging, module-identification algorithm was used to identify modules from PPINs. The systematic calculation and comparison were performed to test whether the network entropy can discriminate the low PBM network from high PBM network. We constructed 32 destination networks with 66 modules divided from monocyte low and high PBM networks. Among them, network 11 was the only significantly differential one (P<0.05) with 8 nodes and 28 edges. All genes belonged to precursors of osteoclasts, which were related to calcium transport as well as blood monocytes. In conclusion, based on the entropy in PBM PPINs, the differential network appears to be a novel therapeutic indicator for osteoporosis during the bone monocyte progression; these findings are helpful in disclosing the pathogenetic mechanisms of osteoporosis.

Entropy-driven loss of gas-phase Group 5 species from GOLD/3-5 compound semiconductor systems

NASA Astrophysics Data System (ADS)

Pugh, J. H.; Williams, R. S.

1986-02-01

Temperature dependent chemical interactions between Au and nine 3-5 compound semiconductors (3=A1, Ga, In and V=P, As, Sb) have been calculated using bulk thermodynamic properties. Enthalpic considerations alone are insufficient to predict metal/compound-semiconductor reactivities. The entropy of vaporization of the group 5 elements is shown to be an extremely important driving force for chemical reactions involving the 3-5's, since it enables several endothermic reactions to occur spontaneously under certain temperature and pressure conditions. Plots of either Gibb's free energies of reaction or equilibrium vapor pressure of the group 5 element versus temperature are used to predict critical reaction temperatures for each of the systems studied. These plots agree extremely well with previous experimental observations of thin film reactions of Au on GaAs.

THE KINETICS AND THERMODYNAMICS OF REVERSIBLE DENATURATION OF CRYSTALLINE SOYBEAN TRYPSIN INHIBITOR

PubMed Central

Kunitz, M.

1948-01-01

Crystalline soybean trypsin inhibitor protein undergoes denaturation on heating which is reversed on cooling. In the range of temperature of 35 to 50°C. a solution of the protein consists of a mixture of native and denatured forms in equilibrium with each other. The equilibrium is only slowly established and its final value at any temperature is the same whether a heated, denatured solution of the protein is cooled to the given temperature or whether a fresh solution is raised to that temperature. The kinetics of reversible denaturation of the soybean protein as well as the reversal of denaturation is that of a reversible unimolecular reaction, each process consisting at a given temperature of the same two simultaneous reactions acting in opposite directions. The experimental data on the effect of temperature on the velocity and the equilibrium constants of the opposing reaction were utilized in evaluating the reaction energies and activation energies. The reaction energies for denaturation were found to be as follows:— Change in total heat of reaction ΔH = 57,000 calories per mole Change in entropy of reaction ΔS = 180 calories per degree per mole The heat of activation ΔH 1 ‡ for denaturation = 55,000 The heat of activation ΔH 2 ‡ for the reversal of denaturation = –1900 The entropy ΔS 1 ‡ for denaturation = 95 The entropy ΔS 2 ‡ for reversal of denaturation = –84 PMID:18891149

Shuffled Cards, Messy Desks, and Disorderly Dorm Rooms - Examples of Entropy Increase? Nonsense!

NASA Astrophysics Data System (ADS)

Lambert, Frank L.

1999-10-01

The order of presentation in this article is unusual; its conclusion is first. This is done because the title entails text and lecture examples so familiar to all teachers that most may find a preliminary discussion redundant. Conclusion The dealer shuffling cards in Monte Carlo or Las Vegas, the professor who mixes the papers and books on a desk, the student who tosses clothing about his or her room, the fuel for the huge cranes and trucks that would be necessary to move the nonbonded stones of the Great Pyramid of Cheops all across Egypteach undergoes physical, thermodynamic entropy increase in these specific processes. The thermodynamic entropy change from human-defined order to disorder in the giant Egyptian stones themselves, in the clothing and books in a room or papers on a desk, and in the millions of cards in the world's casinos is precisely the same: Zero. K. G. Denbigh succinctly summarizes the case against identifying changes in position in one macro object or in a group with physical entropy change (1): If one wishes to substantiate a claim or a guess that some particular process involves a change of thermodynamic or statistical entropy, one should ask oneself whether there exists a reversible heat effect, or a change in the number of accessible energy eigenstates, pertaining to the process in question. If not, there has been no change of physical entropy (even though there may have been some change in our "information"). Thus, simply changing the location of everyday macro objects from an arrangement that we commonly judge as orderly (relatively singular) to one that appears disorderly (relatively probable) is a "zero change" in the thermodynamic entropy of the objects because the number of accessible energetic microstates in any of them has not been changed. Finally, although it may appear obvious, a collection of ordinary macro things does not constitute a thermodynamic system as does a group of microparticles. The crucial difference is that such things are not ceaselessly colliding and exchanging energy under the thermal dominance of their environment as are microparticles. A postulate can be derived from this fundamental criterion: The movement of macro objects from one location to another by an external agent involves no change in the objects' physical (thermodynamic) entropy. The agent of movement undergoes a thermodynamic entropy increase in the process. A needed corollary, considering the number of erroneous statements in print, is: There is no spontaneous tendency in groups of macro objects to become disorderly or randomly scattered. The tendency in nature toward increased entropy does not reside in the arrangement of any chemically unchanging objects but rather in the external agent moving them. It is the sole cause of their transport toward more probable locations. The Error There is no more widespread error in chemistry and physics texts than the identification of a thermodynamic entropy increase with a change in the pattern of a group of macro objects. The classic example is that of playing cards. Shuffling a new deck is widely said to result in an increase in entropy in the cards. This erroneous impression is often extended to all kinds of things when they are changed from humanly designated order to what is commonly considered disorder: a group of marbles to scattered marbles, racked billiard balls to a broken rack, neat groups of papers on a desk to the more usual disarray. In fact, there is no thermodynamic entropy change in the objects in the "after" state compared to the "before". Further, such alterations in arrangement have been used in at least one text to support a "law" that is stated, "things move spontaneously in the direction of maximum chaos or disorder".1 The foregoing examples and "law" seriously mislead the student by focusing on macro objects that are only a passive part of a system. They are deceptive in omitting the agent that actually is changed in entropy as it follows the second lawthat is, whatever energy source is involved in the process of moving the static macro objects to more probable random locations. Entropy is increased in the shuffler's and in the billiard cue holder's muscles, in the tornado's wind and the earthquake's stressnot in the objects shifted. Chemically unchanged macro things do not spontaneously, by some innate tendency, leap or even slowly lurch toward visible disorder. Energy concentrated in the ATP of a person's muscles or in wind or in earth-stress is ultimately responsible for moving objects and is partly degraded to diffuse thermal energy as a result. Discussion To discover the origin of this text and lecture error, a brief review of some aspects of physical entropy is useful. Of course, the original definition of Clausius, dS = Dq(rev)/T, applies to a system plus its surroundings, and the Gibbsian relation of pertains to a system at constant pressure and constant temperature. Only in the present discussion (where an unfortunate term, information "entropy", must be dealt with) would it be necessary to emphasize that temperature is integral to any physical thermodynamic entropy change described via Clausius or Gibbs. In our era we are surer even than they could be that temperature is indispensable in understanding thermodynamic entropy because it indicates the thermal environment of microparticles in a system. That environment sustains the intermolecular motions whereby molecules continuously interchange energy and are able to access the wide range of energetic microstates available to them. It is this ever-present thermal motion that makes spontaneous change possible, even at constant temperature and in the absence of chemical reaction, because it is the mechanism whereby molecules can occupy new energetic microstates if the boundaries of a system are altered. Prime examples of such spontaneous change are diffusion in fluids and the expansion of gases into vacua, both fundamentally due to the additional translational energetic microstates in the enlarged systems. (Of course, spontaneous endothermic processes ranging from phase changes to chemical reactions are also due to mobile energy-transferring microparticles that can access new rotational and vibrational as well as translational energetic microstatesin the thermal surroundings as well as in the chemical system.) Misinterpretation of the Boltzmann equation for entropy change, ln(number of energetic microstates after change/number of energetic microstates before change), is the source of much of the confusion regarding the behavior of macro objects. R, the gas constant, embeds temperature in Boltzmann's entropy as integrally as in the Clausius or Gibbs relation and, to repeat, the environment's temperature indicates the degree of energy dispersion that makes access to available energy microstates possible. The Boltzmann equation is revelatory in uniting the macrothermodynamics of classic Clausian entropy with what has been described above as the behavior of a system of microparticles occupying energetic microstates. In discussing how probability enters the Boltzmann equation (i.e., the number of possible energetic microstates and their occupancy by microparticles), texts and teachers often enumerate the many ways a few symbolic molecules can be distributed on lines representing energy levels, or in similar cells or boxes, or with combinations of playing cards. Of course these are good analogs for depicting an energetic microsystem. However, even if there are warnings by the instructor, the use of playing cards as a model is probably intellectually hazardous; these objects are so familiar that the student can too easily warp this macro analog of a microsystem into an example of actual entropic change in the cards. Another major source of confusion about entropy change as the result of simply rearranging macro objects comes from information theory "entropy".2 Claude E. Shannon's 1948 paper began the era of quantification of information and in it he adopted the word "entropy" to name the quantity that his equation defined (2). This occurred because a friend, the brilliant mathematician John von Neumann, told him "call it entropy no one knows what entropy really is, so in a debate you will always have the advantage" (3). Wryly funny for that moment, Shannon's unwise acquiescence has produced enormous scientific confusion due to the increasingly widespread usefulness of his equation and its fertile mathematical variations in many fields other than communications (4, 5). Certainly most non-experts hearing of the widely touted information "entropy" would assume its overlap with thermodynamic entropy. However, the great success of information "entropy" has been in areas totally divorced from experimental chemistry, whose objective macro results are dependent on the behavior of energetic microparticles. Nevertheless, many instructors in chemistry have the impression that information "entropy" is not only relevant to the calculations and conclusions of thermodynamic entropy but may change them. This is not true. There is no invariant function corresponding to energy embedded in each of the hundreds of equations of information "entropy" and thus no analog of temperature universally present in them. In contrast, inherent in all thermodynamic entropy, temperature is the objective indicator of a system's energetic state. Probability distributions in information "entropy" represent human selections; therefore information "entropy" is strongly subjective. Probability distributions in thermodynamic entropy are dependent on the microparticulate and physicochemical nature of the system; limited thereby, thermodynamic entropy is strongly objective. This is not to say that the extremely general mathematics of information theory cannot be modified ad hoc and further specifically constrained to yield results that are identical to Gibbs' or Boltzmann's relations (6). This may be important theoretically but it is totally immaterial here; such a modification simply supports conventional thermodynamic results without changing themno lesser nor any greater thermodynamic entropy. The point is that information "entropy" in all of its myriad nonphysicochemical forms as a measure of information or abstract communication has no relevance to the evaluation of thermodynamic entropy change in the movement of macro objects because such information "entropy" does not deal with microparticles whose perturbations are related to temperature.3 Even those who are very competent chemists and physicists have become confused when they have melded or mixed information "entropy" in their consideration of physical thermodynamic entropy. This is shown by the results in textbooks and by the lectures of professors found on the Internet.1 Overall then, how did such an error (concerning entropy changes in macro objects that are simply moved) become part of mainstream instruction, being repeated in print even by distinguished physicists and chemists? The modern term for distorting a photograph, morphing, is probably the best answer. Correct statements of statistical thermodynamics have been progressively altered so that their dependence on the energetics of atoms and molecules is obliterated for the nonprofessional reader and omitted by some author-scientists. The morphing process can be illustrated by the sequence of statements 1 to 4 below.

1. Isolated systems of atoms and molecules spontaneously tend to occupy all available energetic microstates thermally accessible to them and tend to change to any arrangement or macro state that provides more such microstates. Thus, spontaneous change is toward a condition of greater probability of energy dispersion. After a spontaneous change, the logarithm of the ratio of the number of available microstates to those in the prior state is related to the system's increase in entropy by a constant, R/N per mole. It is the presence of temperature in R that distinguishes physical entropy from all information "entropy".
2. Systems of atoms and molecules spontaneously tend to go from a less probable state in which they are relatively "orderly" (few microstates, low entropy) to one that is more probable in which they are "disorderly" (many microstates, high entropy).
3. Spontaneous (natural) processes go from order to disorder and entropy increases. Order is what we see as neat, patterned. Disorder is what we see as messy, random.
4. Things naturally become disorderly.

1. Singling out individual authors from many could appear invidious. Thus, references to quotations or errors are not listed.
2. It is important that information "entropy" always be in quotes whenever thermodynamic entropy is mentioned in the same article or book. Otherwise, the unfortunate confusion of the past half-century is amplified rather than attenuated.
3. It has been said that an information "entropy" equationcompared to those for thermodynamic entropymay look like a duck but, without any empowering thermal energy, it can't quack like a duck or walk like a duck.

1. Denbigh, K. G. Br. J. Philos. Sci. 1989, 40, 323-332.
2. Shannon, C. E. Bell System Tech. J. 1948, 27, 329-423, 623-656.
3. Tribus, M.; McIrvine, E. C. Sci. Am. 1971, 225, 180.
4. Including: Golembiewski, R. T. Handbook of Organizational Behavior; Dekker: New York, 1993.
5. Hillman, C. Entropy on the World Wide Web; http://www.math.washington.edu/~hillman/entropy.html. Extensive references to print and WWW sites, primarily information "entropy" but thermodynamic entropy in the physical sciences in http://www.math.washington.edu/~hillman/Entropy/phys.html (The "e" in entropy is case sensitive in these two URLs.). A European mirror site (via China) is at http://www.unibas.ch/mdpi/entropy (accessed June 1999).
6. Tribus, M. Am. Sci. 1966, 54, 201-210.

Thermodynamic parameters of bonds in glassy materials from viscosity-temperature relationships.

PubMed

Ojovan, Michael I; Travis, Karl P; Hand, Russell J

2007-10-17

Doremus's model of viscosity assumes that viscous flow in amorphous materials is mediated by broken bonds (configurons). The resulting equation contains four coefficients, which are directly related to the entropies and enthalpies of formation and motion of the configurons. Thus by fitting this viscosity equation to experimental viscosity data these enthalpy and entropy terms can be obtained. The non-linear nature of the equation obtained means that the fitting process is non-trivial. A genetic algorithm based approach has been developed to fit the equation to experimental viscosity data for a number of glassy materials, including SiO 2 , GeO 2 , B 2 O 3 , anorthite, diopside, xNa 2 O-(1-x)SiO 2 , xPbO-(1-x)SiO 2 , soda-lime-silica glasses, salol, and α-phenyl-o-cresol. Excellent fits of the equation to the viscosity data were obtained over the entire temperature range. The fitting parameters were used to quantitatively determine the enthalpies and entropies of formation and motion of configurons in the analysed systems and the activation energies for flow at high and low temperatures as well as fragility ratios using the Doremus criterion for fragility. A direct anti-correlation between fragility ratio and configuron percolation threshold, which determines the glass transition temperature in the analysed materials, was found.

Equilibrium Polymerization of Butyl Methacrylate in Bulk and in Nanopore Confinement

NASA Astrophysics Data System (ADS)

Tian, Qian; Simon, Sindee

The equilibrium between monomer and polymer in free radical polymerization can be shifted towards monomer under nanoconfinement. This decrease in ceiling temperature is due to a decrease in the entropy associated with the constrained polymer chains, resulting in a larger negative change in entropy of reaction. Here, we investigate the equilibrium polymerization of butyl methacrylate (BMA) in bulk and in nanopore confinement with differential scanning calorimetry (DSC) using di-tert-butyl peroxide (DTBP) as initiator. This system has several advantages compare to the previously studied system of methyl methacrylate (MMA) initiated with 2,2'-azo-bis-isobutyronitrile (AIBN), namely, a reduced rate of reaction, higher boiling point of monomer, and higher initiator utilization temperature range, all of which facilitate the study of the reaction at high temperatures near the ceiling temperature. Interestingly, for BMA, there is no change in limiting conversion between material reacted in bulk and that in controlled pore glass having pore diameters of 7.5 and 50 nm. This unexpected result may be due to the greater flexibility of the PBMA chains compared to PMMA, suggesting that in the BMA/PBMA system, the degree of confinement is relatively low. Future studies will continue to investigate how the entropy change on reaction is affected by confinement.

Effect of frying temperature and time on image characterizations of pellet snacks.

PubMed

Mohammadi Moghaddam, Toktam; BahramParvar, Maryam; Razavi, Seyed M A

2015-05-01

The development of non-destructive methods for the evaluation of food properties has important advantages for the food processing industries. So, the aim of this study was to evaluate the effects of frying temperature (150, 170, and 190 °C) and time (0.5, 1.5, 2.5, 3.5 and 4.5 min) on image properties (L*, a* and b*, fractal dimension, correlation, entropy, contrast and homogeneity) of pellet snacks. Textures were computed separately for eight channels (RGB, R, G, B, U, V, H and S). Enhancing the frying time from 0.5 min to 2.5 min increased the fractal dimension; but its increase from 2.5 min to 4.5 min could not expand the samples. Then, the highest volume of pellet snacks was observed at 2.5 min. Features derived from the image texture contained better information than color features. The best result was for U channel which showed that increasing the frying time increased the contrast, entropy and correlation. Developing the frying temperature up to 170 °C decreased contrast, entropy and correlation of images; however these factors were increased when frying temperature was 190 °C. These results were invert for homogeneity.

Tuning the tetrahedrality of the hydrogen-bonded network of water: Comparison of the effects of pressure and added salts

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

Prasad, Saurav, E-mail: saurav7188@gmail.com, E-mail: cyz118212@chemistry.iitd.ac.in; Chakravarty, Charusita

Experiments and simulations demonstrate some intriguing equivalences in the effect of pressure and electrolytes on the hydrogen-bonded network of water. Here, we examine the extent and nature of equivalence effects between pressure and salt concentration using relationships between structure, entropy, and transport properties based on two key ideas: first, the approximation of the excess entropy of the fluid by the contribution due to the atom-atom pair correlation functions and second, Rosenfeld-type excess entropy scaling relations for transport properties. We perform molecular dynamics simulations of LiCl–H{sub 2}O and bulk SPC/E water spanning the concentration range 0.025–0.300 molefraction of LiCl at 1more » atm and pressure range from 0 to 7 GPa, respectively. The temperature range considered was from 225 to 350 K for both the systems. To establish that the time-temperature-transformation behaviour of electrolyte solutions and water is equivalent, we use the additional observation based on our simulations that the pair entropy behaves as a near-linear function of pressure in bulk water and of composition in LiCl–H{sub 2}O. This allows for the alignment of pair entropy isotherms and allows for a simple mapping of pressure onto composition. Rosenfeld-scaling implies that pair entropy is semiquantitatively related to the transport properties. At a given temperature, equivalent state points in bulk H{sub 2}O and LiCl–H{sub 2}O (at 1 atm) are defined as those for which the pair entropy, diffusivity, and viscosity are nearly identical. The microscopic basis for this equivalence lies in the ability of both pressure and ions to convert the liquid phase into a pair-dominated fluid, as demonstrated by the O–O–O angular distribution within the first coordination shell of a water molecule. There are, however, sharp differences in local order and mechanisms for the breakdown of tetrahedral order by pressure and electrolytes. Increasing pressure increases orientational disorder within the first neighbour shell while addition of ions shifts local orientational order from tetrahedral to close-packed as water molecules get incorporated in ionic hydration shells. The variations in local order within the first hydration shell may underlie ion-specific effects, such as the Hofmeister series.« less

Tuning the tetrahedrality of the hydrogen-bonded network of water: Comparison of the effects of pressure and added salts

NASA Astrophysics Data System (ADS)

Prasad, Saurav; Chakravarty, Charusita

2016-06-01

Experiments and simulations demonstrate some intriguing equivalences in the effect of pressure and electrolytes on the hydrogen-bonded network of water. Here, we examine the extent and nature of equivalence effects between pressure and salt concentration using relationships between structure, entropy, and transport properties based on two key ideas: first, the approximation of the excess entropy of the fluid by the contribution due to the atom-atom pair correlation functions and second, Rosenfeld-type excess entropy scaling relations for transport properties. We perform molecular dynamics simulations of LiCl-H2O and bulk SPC/E water spanning the concentration range 0.025-0.300 molefraction of LiCl at 1 atm and pressure range from 0 to 7 GPa, respectively. The temperature range considered was from 225 to 350 K for both the systems. To establish that the time-temperature-transformation behaviour of electrolyte solutions and water is equivalent, we use the additional observation based on our simulations that the pair entropy behaves as a near-linear function of pressure in bulk water and of composition in LiCl-H2O. This allows for the alignment of pair entropy isotherms and allows for a simple mapping of pressure onto composition. Rosenfeld-scaling implies that pair entropy is semiquantitatively related to the transport properties. At a given temperature, equivalent state points in bulk H2O and LiCl-H2O (at 1 atm) are defined as those for which the pair entropy, diffusivity, and viscosity are nearly identical. The microscopic basis for this equivalence lies in the ability of both pressure and ions to convert the liquid phase into a pair-dominated fluid, as demonstrated by the O-O-O angular distribution within the first coordination shell of a water molecule. There are, however, sharp differences in local order and mechanisms for the breakdown of tetrahedral order by pressure and electrolytes. Increasing pressure increases orientational disorder within the first neighbour shell while addition of ions shifts local orientational order from tetrahedral to close-packed as water molecules get incorporated in ionic hydration shells. The variations in local order within the first hydration shell may underlie ion-specific effects, such as the Hofmeister series.

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

Isothermal titration calorimetric studies on the interaction of the major bovine seminal plasma protein, PDC-109 with phospholipid membranes.

PubMed

Anbazhagan, V; Sankhala, Rajeshwer S; Singh, Bhanu Pratap; Swamy, Musti J

2011-01-01

The interaction of the major bovine seminal plasma protein, PDC-109 with lipid membranes was investigated by isothermal titration calorimetry. Binding of the protein to model membranes made up of diacyl phospholipids was found to be endothermic, with positive values of binding enthalpy and entropy, and could be analyzed in terms of a single type of binding sites on the protein. Enthalpies and entropies for binding to diacylphosphatidylcholine membranes increased with increase in temperature, although a clear-cut linear dependence was not observed. The entropically driven binding process indicates that hydrophobic interactions play a major role in the overall binding process. Binding of PDC-109 with dimyristoylphosphatidylcholine membranes containing 25 mol% cholesterol showed an initial increase in the association constant as well as enthalpy and entropy of binding with increase in temperature, whereas the values decreased with further increase in temperature. The affinity of PDC-109 for phosphatidylcholine increased at higher pH, which is physiologically relevant in view of the basic nature of the seminal plasma. Binding of PDC-109 to Lyso-PC could be best analysed in terms of two types of binding interactions, a high affinity interaction with Lyso-PC micelles and a low-affinity interaction with the monomeric lipid. Enthalpy-entropy compensation was observed for the interaction of PDC-109 with phospholipid membranes, suggesting that water structure plays an important role in the binding process.

Isothermal Titration Calorimetric Studies on the Interaction of the Major Bovine Seminal Plasma Protein, PDC-109 with Phospholipid Membranes

PubMed Central

Anbazhagan, V.; Sankhala, Rajeshwer S.; Singh, Bhanu Pratap; Swamy, Musti J.

2011-01-01

The interaction of the major bovine seminal plasma protein, PDC-109 with lipid membranes was investigated by isothermal titration calorimetry. Binding of the protein to model membranes made up of diacyl phospholipids was found to be endothermic, with positive values of binding enthalpy and entropy, and could be analyzed in terms of a single type of binding sites on the protein. Enthalpies and entropies for binding to diacylphosphatidylcholine membranes increased with increase in temperature, although a clear-cut linear dependence was not observed. The entropically driven binding process indicates that hydrophobic interactions play a major role in the overall binding process. Binding of PDC-109 with dimyristoylphosphatidylcholine membranes containing 25 mol% cholesterol showed an initial increase in the association constant as well as enthalpy and entropy of binding with increase in temperature, whereas the values decreased with further increase in temperature. The affinity of PDC-109 for phosphatidylcholine increased at higher pH, which is physiologically relevant in view of the basic nature of the seminal plasma. Binding of PDC-109 to Lyso-PC could be best analysed in terms of two types of binding interactions, a high affinity interaction with Lyso-PC micelles and a low-affinity interaction with the monomeric lipid. Enthalpy-entropy compensation was observed for the interaction of PDC-109 with phospholipid membranes, suggesting that water structure plays an important role in the binding process. PMID:22022488

Atomic-scale dynamics of edge dislocations in Ni and concentrated solid solution NiFe alloys

DOE PAGES

Zhao, Shijun; Osetsky, Yuri N.; Zhang, Yanwen; ...

2017-01-19

Single-phase concentrated solid solution alloys (CSAs), including high entropy alloys, exhibit excellent mechanical properties compared to conventional dilute alloys. However, the origin of this observation is not clear yet because the dislocation properties in CSAs are poorly understood. In this work, the mobility of a <110>{111} edge dislocation in pure Ni and equiatomic solid solution Ni 0.5Fe 0.5 (NiFe) is studied using molecular dynamics simulations with different empirical potentials. The threshold stress to initiate dislocation movement in NiFe is found to be much higher compared to pure Ni. The drag coefficient of the dislocation motion calculated from the linear regimemore » of dislocation velocities versus applied stress suggests that the movement of dislocations in NiFe is strongly damped compared to that in Ni. The present results indicate that the mobility of edge dislocations in fcc CSAs are controlled by the fluctuations in local stacking fault energy caused by the local variation of alloy composition.« less

Thermodynamic framework for compact q-Gaussian distributions

NASA Astrophysics Data System (ADS)

Souza, Andre M. C.; Andrade, Roberto F. S.; Nobre, Fernando D.; Curado, Evaldo M. F.

2018-02-01

Recent works have associated systems of particles, characterized by short-range repulsive interactions and evolving under overdamped motion, to a nonlinear Fokker-Planck equation within the class of nonextensive statistical mechanics, with a nonlinear diffusion contribution whose exponent is given by ν = 2 - q. The particular case ν = 2 applies to interacting vortices in type-II superconductors, whereas ν > 2 covers systems of particles characterized by short-range power-law interactions, where correlations among particles are taken into account. In the former case, several studies presented a consistent thermodynamic framework based on the definition of an effective temperature θ (presenting experimental values much higher than typical room temperatures T, so that thermal noise could be neglected), conjugated to a generalized entropy sν (with ν = 2). Herein, the whole thermodynamic scheme is revisited and extended to systems of particles interacting repulsively, through short-ranged potentials, described by an entropy sν, with ν > 1, covering the ν = 2 (vortices in type-II superconductors) and ν > 2 (short-range power-law interactions) physical examples. One basic requirement concerns a cutoff in the equilibrium distribution Peq(x) , approached due to a confining external harmonic potential, ϕ(x) = αx2 / 2 (α > 0). The main results achieved are: (a) The definition of an effective temperature θ conjugated to the entropy sν; (b) The construction of a Carnot cycle, whose efficiency is shown to be η = 1 -(θ2 /θ1) , where θ1 and θ2 are the effective temperatures associated with two isothermal transformations, with θ1 >θ2; (c) Thermodynamic potentials, Maxwell relations, and response functions. The present thermodynamic framework, for a system of interacting particles under the above-mentioned conditions, and associated to an entropy sν, with ν > 1, certainly enlarges the possibility of experimental verifications.

Effect of temperature on the complexation of NpO 2 + with benzoic acid: Spectrophotometric and calorimetric studies

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

Yang, Yanqiu; Zhang, Zhicheng; Liu, Guokui

The equilibrium constants of the 1:1 NpO2+/benzoate complex were determined by spectrophotometric titrations at variable temperatures (T = 283 to 343 K) and the ionic strength of 1.05 mol · kg-1. The enthalpy of complexation at T = 298 K was determined by microcalorimetric titrations. Similar to other monocarboxylates, benzoate forms a weak complex with NpO2+ and the complexation is strengthened as the temperature is increased. The complexation is endothermic and is entropy-driven. The enhancement of the complexation at elevated temperatures is primarily attributed to the increasingly larger entropy gain when the water molecules are released from the highly-ordered solvationmore » spheres of NpO2+ and benzoate to the bulk solvent where the degree of disorder is higher at higher temperatures. The spectroscopic features of the Np(V)/benzoate system, including the effect of temperature on the absorption bands, are discussed in terms of ligand field splitting and a thermal expansion mechanism.« less

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.

Electroweak phase transition and entropy release in the early universe

NASA Astrophysics Data System (ADS)

Chaudhuri, A.; Dolgov, A.

2018-01-01

It is shown that the vacuum-like energy of the Higgs potential at non-zero temperatures leads, in the course of the cosmological expansion, to a small but non-negligible rise of the entropy density in the comoving volume. This increase is calculated in the frameworks of the minimal standard model. The result can have a noticeable effect on the outcome of baryo-through-leptogenesis.

Fragility of Liquids, Polyamorphism, Nucleation, and Folding Directions, in the Landscape Paradigm

NASA Astrophysics Data System (ADS)

Angell, C. A.

1998-03-01

Combination of the observations that cold glasses are rigid over eons, warm glasses (near their glass transitions) can densify, and most cooling liquids would, by extrapolation of observed entropy-temperature functions, achieve negative entropies well above OK if not salvaged by kinetics leads to the notion that substances which cannot find deep energy minima by 3 dimensional ordering of their particles must ``live" on a landscape of innumerable closely spaced and interconnected energy ``basins of probability" , the configuration space of amorphous substances. This energy hypersurface, which current studies suggest has a comparable multiplicity per heavy-atom particle regardless of how the particles are connected, provides the source of both excess liquid entropy and low temperature glass rigidity. If the energy distribution is narrow, the total entropy can be excited over a narrow temperature interval above T_g. The liquid then exhibits a high excess heat capacity and, directionally bonded cases aside, so called ``fragile" kinetic characteristics. A dynamic crossover to a liquid with different behavior occurs when the landscape entropy is almost fully excited. In extreme (highly cooperative) cases the crossover can occur via a first order transition in which much of the landscape entropy is excited isothermally. While this is rare in liquids, and in any case is difficult to observe because of promoted crystallization, it is quite common in mesoscopic systems which lack ordered packing possibilities but do have low energy amorphous configurations available. This is the case with proteins which often have ``all or nothing" transitions between folded and unfolded states, and behave like ``glassy" systems in their native (folded) states. Since phase transitions in many particle systems require nucleation, the identification of the nucleation step and its kinetic distinction from overall folding kinetics should be an important part of the understanding of the protein folding problem. The possibility exists that in certain cases an aberrant step in the nucleation event, facilitated by mutant nucleotide sequences or by third agents (heterogeneous nucleating agents), will trigger folding down an alternative and pathogenic route to a second stable state. This possibility should be evaluated, using nucleation kinetics analysis techniques, as an approach to understanding the initiation of ``mad cow" disease cerebral pathology.

Energetic basis on interactions between ferredoxin and ferredoxin NADP{sup +} reductase at varying physiological conditions

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

Kinoshita, Misaki; Kim, Ju Yaen; Kume, Satoshi

In spite of a number of studies to characterize ferredoxin (Fd):ferredoxin NADP{sup +} reductase (FNR) interactions at limited conditions, detailed energetic investigation on how these proteins interact under near physiological conditions and its linkage to FNR activity are still lacking. We herein performed systematic Fd:FNR binding thermodynamics using isothermal titration calorimetry (ITC) at distinct pH (6.0 and 8.0), NaCl concentrations (0–200 mM), and temperatures (19–28 °C) for mimicking physiological conditions in chloroplasts. Energetically unfavorable endothermic enthalpy changes were accompanied by Fd:FNR complexation at all conditions. This energetic cost was compensated by favorable entropy changes, balanced by conformational and hydrational entropy. Increases inmore » the NaCl concentration and pH weakened interprotein affinity due to the less contribution of favorable entropy change regardless of energetic gains from enthalpy changes, suggesting that entropy drove complexation and modulated affinity. Effects of temperature on binding thermodynamics were much smaller than those of pH and NaCl. NaCl concentration and pH-dependent enthalpy and heat capacity changes provided clues for distinct binding modes. Moreover, decreases in the enthalpy level in the Hammond's postulate-based energy landscape implicated kinetic advantages for FNR activity. All these energetic interplays were comprehensively demonstrated by the driving force plot with the enthalpy-entropy compensation which may serve as an energetic buffer against outer stresses. We propose that high affinity at pH 6.0 may be beneficial for protection from proteolysis of Fd and FNR in rest states, and moderate affinity at pH 8.0 and proper NaCl concentrations with smaller endothermic enthalpy changes may contribute to increase FNR activity. - Highlights: • Energetics of Fd:FNR binding were examined by considering physiological conditions. • NaCl and pH affect energetically Fd:FNR binding with minimal effects of temperature. • Enthalpy and heat capacity may modulate binding kinetics and modes for FNR activity. • Entropy drives complexation by overcoming unfavorable enthalpy and tunes affinity. • Driving force plot reveals condition-dependent energetic interplays for complexation.« less

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

PubMed

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

1998-12-01

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

Entropy, temperature and internal energy of trapped gravitons and corrections to the Black Hole entropy

NASA Astrophysics Data System (ADS)

Viaggiu, Stefano

2017-12-01

In this paper we study the proposal present in Viaggiu (2017) concerning the statistical description of trapped gravitons and applied to derive the semi-classical black hole (BH) entropy SBH. We study the possible configurations depending on physically reasonable expressions for the internal energy U. In particular, we show that expressions for U ∼Rk , k ≥ 1, with R the radius of the confining spherical box, can have a semi-classical description, while behaviors with k < 1 derive from thermodynamic or quantum fluctuations. There, by taking a suitable physically motivated expression for U(R) , we obtain the well known logarithmic corrections to the BH entropy, with the usual behaviors present in the literature of BH entropy. Moreover, a phase transition emerges with a positive specific heat C at Planckian lengths instead of the usual negative one at non-Planckian scales, in agreement with results present in the literature. Finally, we show that evaporation stops at a radius R of the order of the Planck length.

Stokes–Einstein relation and excess entropy in Al-rich Al-Cu melts

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

Pasturel, A.; Jakse, N.

We investigate the conditions for the validity of the Stokes-Einstein relation that connects diffusivity to viscosity in melts using entropy-scaling relationships developed by Rosenfeld. Employing ab initio molecular dynamics simulations to determine transport and structural properties of liquid Al{sub 1−x}Cu{sub x} alloys (with composition x ≤ 0.4), we first show that reduced self-diffusion coefficients and viscosities, according to Rosenfeld's formulation, scale with the two-body approximation of the excess entropy except the reduced viscosity for x = 0.4. Then, we use our findings to evidence that the Stokes-Einstein relation using effective atomic radii is not valid in these alloys while its validity can be relatedmore » to the temperature dependence of the partial pair-excess entropies of both components. Finally, we derive a relation between the ratio of the self-diffusivities of the components and the ratio of their pair excess entropies.« less

Free energy and entropy of a dipolar liquid by computer simulations

NASA Astrophysics Data System (ADS)

Palomar, Ricardo; Sesé, Gemma

2018-02-01

Thermodynamic properties for a system composed of dipolar molecules are computed. Free energy is evaluated by means of the thermodynamic integration technique, and it is also estimated by using a perturbation theory approach, in which every molecule is modeled as a hard sphere within a square well, with an electric dipole at its center. The hard sphere diameter, the range and depth of the well, and the dipole moment have been calculated from properties easily obtained in molecular dynamics simulations. Connection between entropy and dynamical properties is explored in the liquid and supercooled states by using instantaneous normal mode calculations. A model is proposed in order to analyze translation and rotation contributions to entropy separately. Both contributions decrease upon cooling, and a logarithmic correlation between excess entropy associated with translation and the corresponding proportion of imaginary frequency modes is encountered. Rosenfeld scaling law between reduced diffusion and excess entropy is tested, and the origin of its failure at low temperatures is investigated.

Viscous regularization of the full set of nonequilibrium-diffusion Grey Radiation-Hydrodynamic equations

DOE PAGES

Delchini, Marc O.; Ragusa, Jean C.; Ferguson, Jim

2017-02-17

A viscous regularization technique, based on the local entropy residual, was proposed by Delchini et al. (2015) to stabilize the nonequilibrium-diffusion Grey Radiation-Hydrodynamic equations using an artificial viscosity technique. This viscous regularization is modulated by the local entropy production and is consistent with the entropy minimum principle. However, Delchini et al. (2015) only based their work on the hyperbolic parts of the Grey Radiation-Hydrodynamic equations and thus omitted the relaxation and diffusion terms present in the material energy and radiation energy equations. Here in this paper, we extend the theoretical grounds for the method and derive an entropy minimum principlemore » for the full set of nonequilibrium-diffusion Grey Radiation-Hydrodynamic equations. This further strengthens the applicability of the entropy viscosity method as a stabilization technique for radiation-hydrodynamic shock simulations. Radiative shock calculations using constant and temperature-dependent opacities are compared against semi-analytical reference solutions, and we present a procedure to perform spatial convergence studies of such simulations.« less

Thermodynamics phase transition and Hawking radiation of the Schwarzschild black hole with quintessence-like matter and a deficit solid angle

NASA Astrophysics Data System (ADS)

Rodrigue, Kamiko Kouemeni Jean; Saleh, Mahamat; Thomas, Bouetou Bouetou; Kofane, Timoleon Crepin

2018-05-01

In this paper, we investigate the thermodynamics and Hawking radiation of Schwarzschild black hole with quintessence-like matter and deficit solid angle. From the metric of the black hole, we derive the expressions of temperature and specific heat using the laws of black hole thermodynamics. Using the null geodesics method and Parikh-Wilczeck tunneling method, we derive the expressions of Boltzmann factor and the change of Bekenstein-Hawking entropy for the black hole. The behaviors of the temperature, specific heat, Boltzmann factor and the change of Bekenstein entropy versus the deficit solid angle (ɛ 2) and the density of static spherically symmetric quintessence-like matter (ρ 0) were explicitly plotted. The results show that, when the deficit solid angle (ɛ 2) and the density of static spherically symmetric quintessence-like matter at r=1 (ρ 0) vanish (ρ 0=ɛ =0), these four thermodynamics quantities are reduced to those obtained for the simple case of Schwarzschild black hole. For low entropies, the presence of quintessence-like matter induces a first order phase transition of the black hole and for the higher values of the entropies, we observe the second order phase transition. When increasing ρ 0, the transition points are shifted to lower entropies. The same thing is observed when increasing ɛ 2. In the absence of quintessence-like matter (ρ 0=0), these transition phenomena disappear. Moreover the rate of radiation decreases when increasing ρ 0 or (ɛ ^2).

Forsterite Shock Temperatures and Entropy: New Scaling Laws for Impact Melting and Vaporization

NASA Astrophysics Data System (ADS)

Davies, E.; Root, S.; Kraus, R. G.; Townsend, J. P.; Spaulding, D.; Stewart, S. T.; Jacobsen, S. B.; Fratanduono, D.; Millot, M. A.; Mattsson, T. R.; Hanshaw, H. L.

2017-12-01

The observed masses, radii and temperatures of thousands of extra-solar planets have challenged our theoretical understanding of planet formation and planetary structures. Planetary materials are subject to extreme pressures and temperatures during formation and within the present-day interiors of large bodies. Here, we focus on improving understanding of the physical properties of rocky planets for calculations of internal structure and the outcomes of giant impacts. We performed flyer plate impact experiments on forsterite [Mg2SiO4] on the Z-Machine at Sandia National Laboratory and decaying shock temperature measurements at the Omega EP laser at U. Rochester. At Z, planar, supported shock waves are generated in single crystal samples, permitting observation of both compressed and released states. Using available static and dynamic thermodynamic data, we calculate absolute entropy and heat capacity along the forsterite shock Hugoniot. Entropy and heat capacity on the Hugoniot are larger than previous estimates. Our data constrain the thermodynamic properties of forsterite liquid at high pressures and temperatures and the amount of melt and vapor produced during impact events. For an ambient pressure of 1 bar, shock-vaporization begins upon reaching the liquid region on the forsterite Hugoniot (about 200 GPa). Using hydrocode simulations of giant impacts between rocky planets with forsterite mantles and iron cores and the new experimentally-constrained forsterite shock entropy, we present a new scaling law for the fraction of mantle that is melted or vaporized by the initial shock wave. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525. Prepared by LLNL under Contract DE-AC52-07NA27344. Prepared by the Center for Frontiers in High Energy Density Science

Black hole thermodynamics under the microscope

NASA Astrophysics Data System (ADS)

Falls, Kevin; Litim, Daniel F.

2014-04-01

A coarse-grained version of the effective action is used to study the thermodynamics of black holes, interpolating from largest to smallest masses. The physical parameters of the black hole are linked to the running couplings by thermodynamics, and the corresponding equation of state includes quantum corrections for temperature, specific heat, and entropy. If quantum gravity becomes asymptotically safe, the state function predicts conformal scaling in the limit of small horizon area and bounds on black hole mass and temperature. A metric-based derivation for the equation of state and quantum corrections to the thermodynamical, statistical, and phenomenological definition of entropy are also given. Further implications and limitations of our study are discussed.

Fine-grained state counting for black holes in loop quantum gravity.

PubMed

Ghosh, A; Mitra, P

2009-04-10

A state of a black hole in loop quantum gravity is given by a distribution of spins on punctures on the horizon. The distribution is of the Boltzmann type, with the area playing the role of the energy. In investigations where the total area was kept approximately constant, there was a kind of thermal equilibrium between the spins which have the same analogue temperature and the entropy was proportional to the area. If the area is precisely fixed, however, multiple constraints appear, different spins have different analogue temperatures and the entropy is not strictly linear in the area, but is bounded by a linear rise.

One- and two-channel Kondo model with logarithmic Van Hove singularity: A numerical renormalization group solution

NASA Astrophysics Data System (ADS)

Zhuravlev, A. K.; Anokhin, A. O.; Irkhin, V. Yu.

2018-02-01

Simple scaling consideration and NRG solution of the one- and two-channel Kondo model in the presence of a logarithmic Van Hove singularity at the Fermi level is given. The temperature dependences of local and impurity magnetic susceptibility and impurity entropy are calculated. The low-temperature behavior of the impurity susceptibility and impurity entropy turns out to be non-universal in the Kondo sense and independent of the s-d coupling J. The resonant level model solution in the strong coupling regime confirms the NRG results. In the two-channel case the local susceptibility demonstrates a non-Fermi-liquid power-law behavior.

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

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

NASA Technical Reports Server (NTRS)

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

1975-01-01

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

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

Entropy Generation Analysis in Convective Ferromagnetic Nano Blood Flow Through a Composite Stenosed Arteries with Permeable Wall

NASA Astrophysics Data System (ADS)

Sher Akbar, Noreen; Wahid Butt, Adil

2017-05-01

The study of heat transfer is of significant importance in many biological and biomedical industry problems. This investigation comprises of the study of entropy generation analysis of the blood flow in the arteries with permeable walls. The convection through the flow is studied with compliments to the entropy generation. Governing problem is formulized and solved for low Reynold’s number and long wavelength approximations. Exact analytical solutions have been obtained and are analyzed graphically. It is seen that temperature for pure water is lower as compared to the copper water. It gains magnitude with an increase in the slip parameter.

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."

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.

Temperature lapse rates at restricted thermodynamic equilibrium. Part II: Saturated air and further discussions

NASA Astrophysics Data System (ADS)

Björnbom, Pehr

2016-03-01

In the first part of this work equilibrium temperature profiles in fluid columns with ideal gas or ideal liquid were obtained by numerically minimizing the column energy at constant entropy, equivalent to maximizing column entropy at constant energy. A minimum in internal plus potential energy for an isothermal temperature profile was obtained in line with Gibbs' classical equilibrium criterion. However, a minimum in internal energy alone for adiabatic temperature profiles was also obtained. This led to a hypothesis that the adiabatic lapse rate corresponds to a restricted equilibrium state, a type of state in fact discussed already by Gibbs. In this paper similar numerical results for a fluid column with saturated air suggest that also the saturated adiabatic lapse rate corresponds to a restricted equilibrium state. The proposed hypothesis is further discussed and amended based on the previous and the present numerical results and a theoretical analysis based on Gibbs' equilibrium theory.

Plastic dynamics of the Al0.5CoCrCuFeNi high entropy alloy at cryogenic temperatures: Jerky flow, stair-like fluctuation, scaling behavior, and non-chaotic state

NASA Astrophysics Data System (ADS)

Guo, Xiaoxiang; Xie, Xie; Ren, Jingli; Laktionova, Marina; Tabachnikova, Elena; Yu, Liping; Cheung, Wing-Sum; Dahmen, Karin A.; Liaw, Peter K.

2017-12-01

This study investigates the plastic behavior of the Al0.5CoCrCuFeNi high-entropy alloy at cryogenic temperatures. The samples are uniaxially compressed at 4.2 K, 7.5 K, and 9 K. A jerky evolution of stress and stair-like fluctuation of strain are observed during plastic deformation. A scaling relationship is detected between the released elastic energy and strain-jump sizes. Furthermore, the dynamical evolution of serrations is characterized by the largest Lyapunov exponent. The largest Lyapunov exponents of the serrations at the three temperatures are all negative, which indicates that the dynamical regime is non-chaotic. This trend reflects an ordered slip process, and this ordered slip process exhibits a more disordered slip process, as the temperature decreases from 9 K to 4.2 K or 7.5 K.

Do `negative' temperatures exist?

NASA Astrophysics Data System (ADS)

Lavenda, B. H.

1999-06-01

A modification of the second law is required for a system with a bounded density of states and not the introduction of a `negative' temperature scale. The ascending and descending branches of the entropy versus energy curve describe particle and hole states, having thermal equations of state that are given by the Fermi and logistic distributions, respectively. Conservation of energy requires isentropic states to be isothermal. The effect of adiabatically reversing the field is entirely mechanical because the only difference between the two states is their energies. The laws of large and small numbers, leading to the normal and Poisson approximations, characterize statistically the states of infinite and zero temperatures, respectively. Since the heat capacity also vanishes in the state of maximum disorder, the third law can be generalized in systems with a bounded density of states: the entropy tends to a constant as the temperature tends to either zero or infinity.

On the Enthalpy and Entropy of Point Defect Formation in Crystals

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

Kinetic, Spectroscopic, and Theoretical Assessment of Associative and Dissociative Methanol Dehydration Routes in Zeolites

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

Jones, Andrew J.; Iglesia, Enrique

Mechanistic interpretations of rates and in situ IR spectra combined with density functionals that account for van der Waals interactions of intermediates and transition states within confining voids show that associative routes mediate the formation of dimethyl ether from methanol on zeolitic acids at the temperatures and pressures of practical dehydration catalysis. Methoxy-mediated dissociative routes become prevalent at higher temperatures and lower pressures, because they involve smaller transition states with higher enthalpy, but also higher entropy, than those in associative routes. These enthalpy–entropy trade-offs merely reflect the intervening role of temperature in activation free energies and the prevalence of moremore » complex transition states at low temperatures and high pressures. This work provides a foundation for further inquiry into the contributions of H-bonded methanol and methoxy species in homologation and hydrocarbon synthesis reactions from methanol.« less

Temperature effects on deformation and serration behavior of high-entropy alloys (HEAs)

DOE PAGES

Antonaglia, J.; Xie, X.; Tang, Z.; ...

2014-09-16

Many materials are known to deform under shear in an intermittent way with slip avalanches detected as acoustic emission and serrations in the stress–strain curves. Similar serrations have recently been observed in a new class of materials, called high-entropy alloys (HEAs). Here, we discuss the serration behaviors of several HEAs from cryogenic to elevated temperatures. The experimental results of slow compression and tension tests are compared with the predictions of a slip-avalanche model for the deformation of a broad range of solids. The results shed light on the deformation processes in HEAs. Temperature effects on the distributions of stress dropsmore » and the decrease of the cutoff (i.e., of the largest observed slip size) for increasing temperature qualitatively agree with the model predictions. As a result, the model is used to quantify the serration characteristics of HEAs, and pertinent implications are discussed.« less

Magnetocaloric effect study of Pr0.67Ca0.33MnO3-La0.67Sr0.33MnO3 nanocomposite

NASA Astrophysics Data System (ADS)

Das, Kalipada; Roy Chowdhury, R.; Midda, S.; Sen, Pintu; Das, I.

2018-03-01

The present study involves investigaton of magnetocaloric effect of Pr0.67Ca0.33MnO3-La0.67Sr0.33MnO3 nanocomposite materials above room temperature. From application point of view in magnetic refrigeration our study highlights the enhancement of operating temperature region compared to the well known La0.67Sr0.33MnO3 refrigerant material above room temperature. Comparison has also been made with the magnetocaloric properties of La0.67Sr0.33MnO3 nanomaterials. The modification of the magnetocaloric entropy changes (broadening of the temperature dependent magnetic entropy change) is addressed due to the effect of the gradual melting of antiferromagnetic charge ordered state of the Pr0.67Ca0.33MnO3 nanoparticles in such nanocomposite materials.

A multiwavelength study of the Eridanus soft X-ray enhancement

NASA Technical Reports Server (NTRS)

Burrows, D. N.; Singh, K. P.; Nousek, J. A.; Garmire, G. P.; Good, J.

1993-01-01

We present soft X-ray, N(H), and IR maps of the Eridanus soft X-ray enhancement. Soft X-ray maps from the HEAO 1 A-2 LED experiment, processed with a maximum entropy method (MEM) algorithm, show that the enhancement consists of two distinct components: a large hook-shaped component and a small circular component at different temperatures. Both of these are located in 'holes' in the IR emission, and they correspond to N(H) features at very different velocities. The dust surrounding the X-ray enhancements appears to be associated with several high-latitude molecular clouds, which allow us to obtain a probable distance of about 130 pc to the near edge of the main enhancement. The total power emitted by the hot gas is then about 10 exp 35 to 10 exp 36 ergs/s. We consider alternative interpretations of these objects as adiabatic supernova remnants or as stellar wind bubbles and conclude that they are more likely to be stellar wind bubbles, possibly reheated by a SN explosion in the case of the main, hook-shaped object.

Statistical field estimators for multiscale simulations.

PubMed

Eapen, Jacob; Li, Ju; Yip, Sidney

2005-11-01

We present a systematic approach for generating smooth and accurate fields from particle simulation data using the notions of statistical inference. As an extension to a parametric representation based on the maximum likelihood technique previously developed for velocity and temperature fields, a nonparametric estimator based on the principle of maximum entropy is proposed for particle density and stress fields. Both estimators are applied to represent molecular dynamics data on shear-driven flow in an enclosure which exhibits a high degree of nonlinear characteristics. We show that the present density estimator is a significant improvement over ad hoc bin averaging and is also free of systematic boundary artifacts that appear in the method of smoothing kernel estimates. Similarly, the velocity fields generated by the maximum likelihood estimator do not show any edge effects that can be erroneously interpreted as slip at the wall. For low Reynolds numbers, the velocity fields and streamlines generated by the present estimator are benchmarked against Newtonian continuum calculations. For shear velocities that are a significant fraction of the thermal speed, we observe a form of shear localization that is induced by the confining boundary.

Re-equilibration after quenches in athermal martensites: Conversion delays for vapor-to-liquid domain-wall phases

NASA Astrophysics Data System (ADS)

Shankaraiah, N.; Murthy, K. P. N.; Lookman, T.; Shenoy, S. R.

2015-06-01

Entropy barriers and aging states appear in martensitic structural-transition models, slowly re-equilibrating after temperature quenches, under Monte Carlo dynamics. Concepts from protein folding and aging harmonic oscillators turn out to be useful in understanding these nonequilibrium evolutions. We show how the athermal, nonactivated delay time for seeded parent-phase austenite to convert to product-phase martensite arises from an identified entropy barrier in Fourier space. In an aging state of low Monte Carlo acceptances, the strain structure factor makes constant-energy searches for rare pathways to enter a Brillouin zone "golf hole" enclosing negative-energy states, and to suddenly release entropically trapped stresses. In this context, a stress-dependent effective temperature can be defined, that re-equilibrates to the quenched bath temperature.

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.

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.

Anomalous phase behavior of first-order fluid-liquid phase transition in phosphorus

NASA Astrophysics Data System (ADS)

Zhao, G.; Wang, H.; Hu, D. M.; Ding, M. C.; Zhao, X. G.; Yan, J. L.

2017-11-01

Although the existence of liquid-liquid phase transition has become more and more convincing, whether it will terminate at a critical point and what is the order parameter are still open. To explore these questions, we revisit the fluid-liquid phase transition (FLPT) in phosphorus (P) and study its phase behavior by performing extensive first-principles molecular dynamics simulations. The FLPT observed in experiments is well reproduced, and a fluid-liquid critical point (FLCP) at T = 3000 ˜ 3500 K, P = 1.5-2.0 Kbar is found. With decreasing temperature from the FLCP along the transition line, the density difference (Δρ) between two coexisting phases first increases from zero and then anomalously decreases; however, the entropy difference (ΔS) continuously increases from zero. These features suggest that an order parameter containing contributions from both the density and the entropy is needed to describe the FLPT in P, and at least at low temperatures, the entropy, instead of the density, governs the FLPT.

Moving heavy quarkonium entropy, effective string tension, and the QCD phase diagram

NASA Astrophysics Data System (ADS)

Chen, Xun; Feng, Sheng-Qin; Shi, Ya-Fei; Zhong, Yang

2018-03-01

The entropy and effective string tension of the moving heavy quark-antiquark pair in the strongly coupled plasmas are calculated by using a deformed an anti-de Sitter/Reissner-Nordström black hole metric. A sharp peak of the heavy-quarkonium entropy around the deconfinement transition can be realized in our model, which is consistent with the lattice QCD result. The effective string tension of the heavy quark-antiquark pair is related to the deconfinement phase transition. Thus, we investigate the deconfinement phase transition by analyzing the characteristics of the effective string tension with different temperatures, chemical potentials, and rapidities. It is found that the results of phase diagram calculated through effective string tension are in agreement with results calculated through a Polyakov loop. We argue that a moving system will reach the phase transition point at a lower temperature and chemical potential than a stationary system. It means that the lifetime of the moving quark-gluon plasma become longer than the static one.

Side-chain mobility in the folded state of Myoglobin

NASA Astrophysics Data System (ADS)

Lammert, Heiko; Onuchic, Jose

We study the accessibility of alternative side-chain rotamer configurations in the native state of Myoglobin, using an all-atom structure-based model. From long, unbiased simulation trajectories we determine occupancies of rotameric states and also estimate configurational and vibrational entropies. Direct sampling of the full native-state dynamics, enabled by the simple model, reveals facilitation of side-chain motions by backbone dynamics. Correlations between different dihedral angles are quantified and prove to be weak. We confirm global trends in the mobilities of side-chains, following burial and also the chemical character of residues. Surface residues loose little configurational entropy upon folding; side-chains contribute significantly to the entropy of the folded state. Mobilities of buried side-chains vary strongly with temperature. At ambient temperature, individual side-chains in the core of the protein gain substantial access to alternative rotamers, with occupancies that are likely observable experimentally. Finally, the dynamics of buried side-chains may be linked to the internal pockets, available to ligand gas molecules in Myoglobin.

Ground-state entropy of the potts antiferromagnet with next-nearest-neighbor spin-spin couplings on strips of the square lattice

PubMed

Chang; Shrock

2000-10-01

We present exact calculations of the zero-temperature partition function (chromatic polynomial) and W(q), the exponent of the ground-state entropy, for the q-state Potts antiferromagnet with next-nearest-neighbor spin-spin couplings on square lattice strips, of width L(y)=3 and L(y)=4 vertices and arbitrarily great length Lx vertices, with both free and periodic boundary conditions. The resultant values of W for a range of physical q values are compared with each other and with the values for the full two-dimensional lattice. These results give insight into the effect of such nonnearest-neighbor couplings on the ground-state entropy. We show that the q=2 (Ising) and q=4 Potts antiferromagnets have zero-temperature critical points on the Lx-->infinity limits of the strips that we study. With the generalization of q from Z+ to C, we determine the analytic structure of W(q) in the q plane for the various cases.

A Promising New Class of High-Temperature Alloys: Eutectic High-Entropy Alloys

PubMed Central

Lu, Yiping; Dong, Yong; Guo, Sheng; Jiang, Li; Kang, Huijun; Wang, Tongmin; Wen, Bin; Wang, Zhijun; Jie, Jinchuan; Cao, Zhiqiang; Ruan, Haihui; Li, Tingju

2014-01-01

High-entropy alloys (HEAs) can have either high strength or high ductility, and a simultaneous achievement of both still constitutes a tough challenge. The inferior castability and compositional segregation of HEAs are also obstacles for their technological applications. To tackle these problems, here we proposed a novel strategy to design HEAs using the eutectic alloy concept, i.e. to achieve a microstructure composed of alternating soft fcc and hard bcc phases. As a manifestation of this concept, an AlCoCrFeNi2.1 (atomic portion) eutectic high-entropy alloy (EHEA) was designed. The as-cast EHEA possessed a fine lamellar fcc/B2 microstructure, and showed an unprecedented combination of high tensile ductility and high fracture strength at room temperature. The excellent mechanical properties could be kept up to 700°C. This new alloy design strategy can be readily adapted to large-scale industrial production of HEAs with simultaneous high fracture strength and high ductility. PMID:25160691

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

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.

Suitability of the rare-earth compounds Dy2Ti2O7 and Gd3Al5O12 for low temperature (4K-20K) magnetic refrigeration cycle

NASA Technical Reports Server (NTRS)

Flood, D. J.

1973-01-01

Measurements were made of the magnetic entropy and magnetization of powered samples of the compounds Dy2Ti2O7 and Gd3Al5O12. The magnetization was measured for temperatures at and below 4.2 K, in applied fields ranging to 7.0 tesla. Isothermal changes in magnetic entropy were measured for temperatures from 1.2 to 20 K, in applied fields up to 10 tesla. The results of the measurements are consistent with a doublet ground state for Dy2Ti2O7, and an eight-fold degenerate ground state for Gd3Al5O12. Absolute values of magnetic entropy have been obtained at the lower temperatures, permitting the isotherms to be properly located in the S-H plane with the use of adiabatic magnetization data. The iso-field lines in the S-T plane were determined. The results indicate that Dy2Ti2O7 can absorb a maximum of 71 + or - 4 joules/kg of heat at 4.2 K, while Gd3Al5O12 can absorb 233 + or - joules/kg at the same temperature. The large difference between the two is most likely a result of crystal field interactions in the dysoprosium compound. Both materials can be cycled adiabatically between 4.2 and 20 K.

MHD effects on heat transfer and entropy generation of nanofluid flow in an open cavity

NASA Astrophysics Data System (ADS)

Mehrez, Zouhaier; El Cafsi, Afif; Belghith, Ali; Le Quéré, Patrick

2015-01-01

The present numerical work investigates the effect of an external oriented magnetic field on heat transfer and entropy generation of Cu-water nanofluid flow in an open cavity heated from below. The governing equations are solved numerically by the finite-volume method. The study has been carried out for a wide range of solid volume fraction 0≤φ≤0.06, Hartmann number 0≤Ha≤100, Reynolds number 100≤Re≤500 and Richardson number 0.001≤Ri≤1 at three inclination angles of magnetic field γ: 0°, 45° and 90°. The numerical results are given by streamlines, isotherms, average Nusselt number, average entropy generation and Bejan number. The results show that flow behavior, temperature distribution, heat transfer and entropy generation are strongly affected by the presence of a magnetic field. The average Nusselt number and entropy generation, which increase by increasing volume fraction of nanoparticles, depend mainly on the Hartmann number and inclination angle of the magnetic field. The variation rates of heat transfer and entropy generation while adding nanoparticles or applying a magnetic field depend on the Richardson and Reynolds numbers.

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.

Holographic entropy and real-time dynamics of quarkonium dissociation in non-Abelian plasma

DOE PAGES

Iatrakis, Ioannis; Kharzeev, Dmitri E.

2016-04-26

The peak of the heavy quark pair entropy at the deconfinement transition, observed in lattice QCD, suggests that the transition is effectively driven by the increase of the entropy of bound states. The growth of the entropy with the interquark distance leads to the emergent entropic force that induces dissociation of quarkonium states. Since the quark-gluon plasma around the transition point is a strongly coupled system, we use the gauge-gravity duality to study the entropy of heavy quarkonium and the real-time dynamics of its dissociation. In particular, we employ the improved holographic QCD model as a dual description of largemore » N c Yang-Mills theory. Studying the dynamics of the fundamental string between the quarks placed on the boundary, we find that the entropy peaks at the transition point. We also study the real-time dynamics of the system by considering the holographic string falling in the black hole horizon where it equilibrates. As a result, in the vicinity of the deconfinement transition, the dissociation time is found to be less than a fermi, suggesting that the entropic destruction is the dominant dissociation mechanism in this temperature region.« less

Temperature Dependence of Uranium and Vanadium Adsorption on Amidoxime-Based Adsorbents in Natural Seawater

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

Kuo, Li-Jung; Gill, Gary A.; Tsouris, Costas

Recent advances in the development of amidoxime-based adsorbents have made it highly promising for seawater uranium extraction. However, there is a great need to understand the influence of temperature on the uranium sequestration performance of the adsorbents in natural seawater. Here in this work, the apparent enthalpy and entropy of the sorption of uranium (VI) and vanadium (V) with amidoxime-based adsorbents were determined in natural seawater tests at 8, 20, and 31 °C that cover a broad range of ambient seawater temperature. The sorption of U was highly endothermic, producing apparent enthalpies of 57 ± 6.0 and 59 ± 11more » kJ mol -1 and apparent entropies of 314 ± 21 and 320 ± 36 J K-1 mol -1, respectively, for two adsorbent formulations. In contrast, the sorption of V showed a much smaller temperature sensitivity, producing apparent enthalpies of 6.1 ± 5.9 and -11 ± 5.7 kJ mol -1 and apparent entropies of 164 ± 20 and 103 ± 19 J K -1 mol -1, respectively. This new thermodynamic information suggests that amidoxime-based adsorbents will deliver significantly increased U adsorption capacities and improved selectivity in warmer waters. A separate field study of seawater uranium adsorption conducted in a warm seawater site (Miami, FL, USA) confirm the observed strong temperature effect on seawater uranium mining. Lastly, this strong temperature dependence demonstrates that the warmer the seawater where the amidoxime-based adsorbents are deployed the greater the yield for seawater uranium extraction.« less

Temperature Dependence of Uranium and Vanadium Adsorption on Amidoxime-Based Adsorbents in Natural Seawater

DOE PAGES

Kuo, Li-Jung; Gill, Gary A.; Tsouris, Costas; ...

2018-01-16

Recent advances in the development of amidoxime-based adsorbents have made it highly promising for seawater uranium extraction. However, there is a great need to understand the influence of temperature on the uranium sequestration performance of the adsorbents in natural seawater. Here in this work, the apparent enthalpy and entropy of the sorption of uranium (VI) and vanadium (V) with amidoxime-based adsorbents were determined in natural seawater tests at 8, 20, and 31 °C that cover a broad range of ambient seawater temperature. The sorption of U was highly endothermic, producing apparent enthalpies of 57 ± 6.0 and 59 ± 11more » kJ mol -1 and apparent entropies of 314 ± 21 and 320 ± 36 J K-1 mol -1, respectively, for two adsorbent formulations. In contrast, the sorption of V showed a much smaller temperature sensitivity, producing apparent enthalpies of 6.1 ± 5.9 and -11 ± 5.7 kJ mol -1 and apparent entropies of 164 ± 20 and 103 ± 19 J K -1 mol -1, respectively. This new thermodynamic information suggests that amidoxime-based adsorbents will deliver significantly increased U adsorption capacities and improved selectivity in warmer waters. A separate field study of seawater uranium adsorption conducted in a warm seawater site (Miami, FL, USA) confirm the observed strong temperature effect on seawater uranium mining. Lastly, this strong temperature dependence demonstrates that the warmer the seawater where the amidoxime-based adsorbents are deployed the greater the yield for seawater uranium extraction.« less

A non-extensive thermodynamic theory of ecological systems

NASA Astrophysics Data System (ADS)

Van Xuan, Le; Khac Ngoc, Nguyen; Lan, Nguyen Tri; Viet, Nguyen Ai

2017-06-01

After almost 30 years of development, it is not controversial issue that the so-called Tsallis entropy provides a useful approach to studying the complexity where the non-additivity of the systems under consideration is frequently met. Also, in the ecological research, Tsallis entropy, or in other words, q-entropy has been found itself as a generalized approach to define a range of diversity indices including Shannon-Wiener and Simpson indices. As a further stage of development in theoretical research, a thermodynamic theory based on Tsallis entropy or diversity indices in ecology has to be constructed for ecological systems to provide knowledge of ecological macroscopic behaviors. The standard method of theoretical physics is used in the manipulation and the equivalence between phenomenological thermodynamics and ecological aspects is the purpose of the ongoing research. The present work is in the line of the authors research to implement Tsallis non-extensivity approach to obtain the most important thermodynamic quantities of ecological systems such as internal energy Uq and temperature Tq based on a given modeled truncated Boltzmann distribution of the Whittaker plot for a dataset. These quantities have their own ecological meaning, especially the temperature Tq provides the insight of equilibrium condition among ecological systems as it is well-known in 0th law of thermodynamics.

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.

Thermodynamics of open networks: Ordering and entropy in NaAlSiO4 glass, liquid, and polymorphs

USGS Publications Warehouse

Richet, P.; Robie, R.A.; Rogez, J.; Hemingway, B.S.; Courtial, P.; Tequi, C.

1990-01-01

The thermodynamic properties of carnegieite and NaAlSiO4 glass and liquid have been investigated through Cp determinations from 10 to 1800 K and solution-calorimetry measurements. The relative entropies S298-S0 of carnegieite and NaAlSiO4 glass are 118.7 and 124.8 J/mol K, respectively. The low-high carnegieite transition has been observed at 966 K with an enthalpy of transition of 8.1??0.3 kJ/mol, and the enthalpy of fusion of carnegieite at the congruent melting point of 1799 K is 21.7??3 kJ/mol. These results are consistent with the reported temperature of the nepheline-carnegieite transition and available thermodynamic data for nepheline. The entropy of quenched NaAlSiO4 glass at 0 K is 9.7??2 J/mol K and indicates considerable ordering among AlO4 and SiO4 tetrahedra. In the liquid state, progressive, temperature-induced Si, Al disordering could account for the high configurational heat capacity. Finally, the differences between the entropies and heat capacities of nepheline and carnegieite do not seem to conform to current polyhedral modeling of these properties ?? 1990 Springer-Verlag.

Effect of total and pair configurational entropy in determining dynamics of supercooled liquids over a range of densities

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

Banerjee, Atreyee; Nandi, Manoj Kumar; Bhattacharyya, Sarika Maitra, E-mail: mb.sarika@ncl.res.in

2016-07-21

In this paper, we present a study of supercooled liquids interacting with the Lennard Jones potential and the corresponding purely repulsive (Weeks-Chandler-Andersen) potential, over a range of densities and temperatures, in order to understand the origin of their different dynamics in spite of their structures being similar. Using the configurational entropy as the thermodynamic marker via the Adam Gibbs relation, we show that the difference in the dynamics of these two systems at low temperatures can be explained from thermodynamics. At higher densities both the thermodynamical and dynamical difference between these model systems decrease, which is quantitatively demonstrated in thismore » paper by calculating different parameters. The study also reveals the origin of the difference in pair entropy despite the similarity in the structure. Although the maximum difference in structure is obtained in the partial radial distribution function of the B type of particles, the rdf of AA pairs and AB pairs gives rise to the differences in the entropy and dynamics. This work supports the observation made in an earlier study [A. Banerjee et al., Phys. Rev. Lett. 113, 225701 (2014)] and shows that they are generic in nature, independent of density.« less

Nanocrystalline High-Entropy Alloys: A New Paradigm in High-Temperature Strength and Stability.

PubMed

Zou, Yu; Wheeler, Jeffrey M; Ma, Huan; Okle, Philipp; Spolenak, Ralph

2017-03-08

Metals with nanometer-scale grains or nanocrystalline metals exhibit high strengths at ambient conditions, yet their strengths substantially decrease with increasing temperature, rendering them unsuitable for usage at high temperatures. Here, we show that a nanocrystalline high-entropy alloy (HEA) retains an extraordinarily high yield strength over 5 GPa up to 600 °C, 1 order of magnitude higher than that of its coarse-grained form and 5 times higher than that of its single-crystalline equivalent. As a result, such nanostructured HEAs reveal strengthening figures of merit-normalized strength by the shear modulus above 1/50 and strength-to-density ratios above 0.4 MJ/kg, which are substantially higher than any previously reported values for nanocrystalline metals in the same homologous temperature range, as well as low strain-rate sensitivity of ∼0.005. Nanocrystalline HEAs with these properties represent a new class of nanomaterials for high-stress and high-temperature applications in aerospace, civilian infrastructure, and energy sectors.

Thermal modulation voltammetry with laser heating at an aqueous|nitrobenzene solution microinterface: determination of the standard entropy changes of transfer for tetraalkylammonium ions.

PubMed

Hinoue, Teruo; Ikeda, Eiji; Watariguchi, Shigeru; Kibune, Yasuyuki

2007-01-01

Thermal modulation voltammetry (TMV) with laser heating was successfully performed at an aqueous|nitrobenzene (NB) solution microinterface, by taking advantage of the fact that laser light with a wavelength of 325.0 nm is optically transparent to the aqueous solution but opaque to the NB solution. When the laser beam impinges upon the interface from the aqueous solution side, a temperature is raised around the interface through the thermal diffusion subsequent to the light-to-heat conversion following the optical absorption by the NB solution near the interface. Based on such a principle, we achieved a fluctuating temperature perturbation around the interface for TMV by periodically irradiating the interface with the laser beam. On the other hand, the fluctuating temperature perturbation has influence on currents for transfer of an ion across the interface to produce fluctuating currents synchronized with the perturbation through temperature coefficients of several variables concerning the transfer, such as the standard transfer potential and the diffusion coefficient of the ion. Consequently, TMV has the possibility of providing information about the standard entropy change of transfer corresponding to a temperature coefficient of the standard transfer potential and a temperature coefficient of the diffusion coefficient. In this work, the aqueous|NB solution interface of 30 microm in diameter was irradiated with the laser beam at 10 Hz, and the currents synchronized with the periodical irradiation were recorded as a function of the potential difference across the interface in order to construct a TM voltammogram. TM voltammograms were measured for transfer of tetramethylammonium, tetraethylammonium, tetrapropylammonium, and tetra-n-butylammonium ions from the aqueous solution to the NB solution, and the standard entropy change of transfer was determined for each ion, according to an analytical procedure based on a mathematical expression of the TM voltammogram. Comparison of the values obtained in this work with the literature values has proved that TMV with laser heating is available for the determination of the standard entropy change of transfer for an ion.

Relationship between structural and dynamic properties of Al-rich Al-Cu melts: Beyond the Stokes-Einstein relation

NASA Astrophysics Data System (ADS)

Jakse, N.; Pasturel, A.

2016-12-01

We perform ab initio molecular dynamics simulations to study structural and transport properties in liquid A l1 -xC ux alloys, with copper composition x ≤0.4 , in relation to the applicability of the Stokes-Einstein (SE) equation in these melts. To begin, we find that self-diffusion coefficients and viscosity are composition dependent, while their temperature dependence follows an Arrhenius-type behavior, except for x =0.4 at low temperature. Then, we find that the applicability of the SE equation is also composition dependent, and its breakdown in the liquid regime above the liquidus temperature can be related to different local ordering around each species. In this case, we emphasize the difficulty of extracting effective atomic radii from interatomic distances found in liquid phases, but we see a clear correlation between transport properties and local ordering described through the structural entropy approximated by the two-body contribution. We use these findings to reformulate the SE equation within the framework of Rosenfeld's scaling law in terms of partial structural entropies, and we demonstrate that the breakdown of the SE relation can be related to their temperature dependence. Finally, we also use this framework to derive a simple relation between the ratio of the self-diffusivities of the components and the ratio of their partial structural entropies.

Quantization Of Temperature

NASA Astrophysics Data System (ADS)

O'Brien, Paul

2017-01-01

Max Plank did not quantize temperature. I will show that the Plank temperature violates the Plank scale. Plank stated that the Plank scale was Natures scale and independent of human construct. Also stating that even aliens would derive the same values. He made a huge mistake, because temperature is based on the Kelvin scale, which is man-made just like the meter and kilogram. He did not discover natures scale for the quantization of temperature. His formula is flawed, and his value is incorrect. Plank's calculation is Tp = c2Mp/Kb. The general form of this equation is T = E/Kb Why is this wrong? The temperature for a fixed amount of energy is dependent upon the volume it occupies. Using the correct formula involves specifying the radius of the volume in the form of (RE). This leads to an inequality and a limit that is equivalent to the Bekenstein Bound, but using temperature instead of entropy. Rewriting this equation as a limit defines both the maximum temperature and Boltzmann's constant. This will saturate any space-time boundary with maximum temperature and information density, also the minimum radius and entropy. The general form of the equation then becomes a limit in BH thermodynamics T <= (RE)/(λKb) .

Effect of temperature oscillation on thermal characteristics of an aluminum thin film

NASA Astrophysics Data System (ADS)

Ali, H.; Yilbas, B. S.

2014-12-01

Energy transport in aluminum thin film is examined due to temperature disturbance at the film edge. Thermal separation of electron and lattice systems is considered in the analysis, and temperature variation in each sub-system is formulated. The transient analysis of frequency-dependent and frequency-independent phonon radiative transport incorporating electron-phonon coupling is carried out in the thin film. The dispersion relations of aluminum are used in the frequency-dependent analysis. Temperature at one edge of the film is oscillated at various frequencies, and temporal response of phonon intensity distribution in the film is predicted numerically using the discrete ordinate method. To assess the phonon transport characteristics, equivalent equilibrium temperature is introduced. It is found that equivalent equilibrium temperature in the electron and lattice sub-systems oscillates due to temperature oscillation at the film edge. The amplitude of temperature oscillation reduces as the distance along the film thickness increases toward the low-temperature edge of the film. Equivalent equilibrium temperature attains lower values for the frequency-dependent solution of the phonon transport equation than that corresponding to frequency-independent solution.

Fast detection and low power hydrogen sensor using edge-oriented vertically aligned 3-D network of MoS2 flakes at room temperature

NASA Astrophysics Data System (ADS)

Agrawal, A. V.; Kumar, R.; Venkatesan, S.; Zakhidov, A.; Zhu, Z.; Bao, Jiming; Kumar, Mahesh; Kumar, Mukesh

2017-08-01

The increased usage of hydrogen as a next generation clean fuel strongly demands the parallel development of room temperature and low power hydrogen sensors for their safety operation. In this work, we report strong evidence for preferential hydrogen adsorption at edge-sites in an edge oriented vertically aligned 3-D network of MoS2 flakes at room temperature. The vertically aligned edge-oriented MoS2 flakes were synthesised by a modified CVD process on a SiO2/Si substrate and confirmed by Scanning Electron Microscopy. Raman spectroscopy and PL spectroscopy reveal the signature of few-layer MoS2 flakes in the sample. The sensor's performance was tested from room temperature to 150 °C for 1% hydrogen concentration. The device shows a fast response of 14.3 s even at room temperature. The sensitivity of the device strongly depends on temperature and increases from ˜1% to ˜11% as temperature increases. A detail hydrogen sensing mechanism was proposed based on the preferential hydrogen adsorption at MoS2 edge sites. The proposed gas sensing mechanism was verified by depositing ˜2-3 nm of ZnO on top of the MoS2 flakes that partially passivated the edge sites. We found a decrease in the relative response of MoS2-ZnO hybrid structures. This study provides a strong experimental evidence for the role of MoS2 edge-sites in the fast hydrogen sensing and a step closer towards room temperature, low power (0.3 mW), hydrogen sensor development.

Melting properties of Pt and its transport coefficients in liquid states under high pressures

NASA Astrophysics Data System (ADS)

Wang, Pan-Pan; Shao, Ju-Xiang; Cao, Qi-Long

2016-11-01

Molecular dynamics (MD) simulations of the melting and transport properties in liquid states of platinum for the pressure range (50-200 GPa) are reported. The melting curve of platinum is consistent with previous ab initio MD simulation results and the first-principles melting curve. Calculated results for the pressure dependence of fusion entropy and fusion volume show that the fusion entropy and the fusion volume decrease with increasing pressure, and the ratio of the fusion volume to fusion entropy roughly reproduces the melting slope, which has a moderate decrease along the melting line. The Arrhenius law well describes the temperature dependence of self-diffusion coefficients and viscosity under high pressure, and the diffusion activation energy decreases with increasing pressure, while the viscosity activation energy increases with increasing pressure. In addition, the entropy-scaling law, proposed by Rosenfeld under ambient pressure, still holds well for liquid Pt under high pressure conditions.

Brane - Anti-Brane Democracy

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

Rajaraman, Arvind

2003-06-02

We suggest a duality invariant formula for the entropy and temperature of nonextreme black holes in supersymmetric string theory. The entropy is given in terms of the duality invariant parameter of the deviation from extremality and 56 SU(8) covariant central charges. It interpolates between the entropies of Schwarzschild solution and extremal solutions with various amount of unbroken supersymmetries and therefore serves for classification of black holes in supersymmetric string theories. We introduce the second auxiliary 56 via E(7) symmetric constraint. The symmetric and antisymmetric combinations of these two multiplets are related via moduli to the corresponding two fundamental representations ofmore » E(7): brane and anti-brane ''numbers.'' Using the CPT as well as C symmetry of the entropy formula and duality one can explain the mysterious simplicity of the non-extreme black hole area formula in terms of branes and anti-branes.« less

Enhanced magnetocaloric effect tuning efficiency in Ni-Mn-Sn alloy ribbons

NASA Astrophysics Data System (ADS)

Quintana-Nedelcos, A.; Sánchez Llamazares, J. L.; Daniel-Perez, G.

2017-11-01

The present work was undertaken to investigate the effect of microstructure on the magnetic entropy change of Ni50Mn37Sn13 ribbon alloys. Unchanged sample composition and cell parameter of austenite allowed us to study strictly the correlation between the average grain size and the total magnetic field induced entropy change (ΔST). We found that a size-dependent martensitic transformation tuning results in a wide temperature range tailoring (>40 K) of the magnetic entropy change with a reasonably small variation on the peak value of the total field induced entropy change. The peak values varied from 6.0 J kg-1 K-1 to 7.7 J kg-1 K-1 for applied fields up to 2 T. Different tuning efficiencies obtained by diverse MCE tailoring approaches are compared to highlight the advantages of the herein proposed mechanism.

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.

Spatial and temporal patterns of microclimates at an urban forest edge and their management implications.

PubMed

Li, Yingnan; Kang, Wanmo; Han, Yiwen; Song, Youngkeun

2018-01-23

Fragmented forests generate a variety of forest edges, leading to microclimates in the edge zones that differ from those in the forest interior. Understanding microclimatic variation is an important consideration for managers because it helps when making decisions about how to restrict the extent of edge effects. Thus, our study attempted to characterize the changing microclimate features at an urban forest edge located on Mt. Gwanak, Seoul, South Korea. We examined edge effects on air temperature, relative humidity, soil temperature, soil moisture, and photosynthetically active radiation (PAR) during the hottest three consecutive days in August 2016. Results showed that each variable responded differently to the edge effects. This urban forest edge had an effect on temporal changes at a diurnal scale in all microclimate variables, except soil moisture. In addition, all variables except relative humidity were significantly influenced by the edge effect up to 15 m inward from the forest boundary. The relative humidity fluctuated the most and showed the deepest extent of the edge effect. Moreover, the edge widths calculated from the relative humidity and air temperature both peaked in the late afternoon (16:00 h). Our findings provide a reference for forest managers in designing urban forest zones and will contribute to the conservation of fragmented forests in urban areas.

Aeroacoustic and aerodynamic applications of the theory of nonequilibrium thermodynamics

NASA Technical Reports Server (NTRS)

Horne, W. Clifton; Smith, Charles A.; Karamcheti, Krishnamurty

1991-01-01

Recent developments in the field of nonequilibrium thermodynamics associated with viscous flows are examined and related to developments to the understanding of specific phenomena in aerodynamics and aeroacoustics. A key element of the nonequilibrium theory is the principle of minimum entropy production rate for steady dissipative processes near equilibrium, and variational calculus is used to apply this principle to several examples of viscous flow. A review of nonequilibrium thermodynamics and its role in fluid motion are presented. Several formulations are presented of the local entropy production rate and the local energy dissipation rate, two quantities that are of central importance to the theory. These expressions and the principle of minimum entropy production rate for steady viscous flows are used to identify parallel-wall channel flow and irrotational flow as having minimally dissipative velocity distributions. Features of irrotational, steady, viscous flow near an airfoil, such as the effect of trailing-edge radius on circulation, are also found to be compatible with the minimum principle. Finally, the minimum principle is used to interpret the stability of infinitesimal and finite amplitude disturbances in an initially laminar, parallel shear flow, with results that are consistent with experiment and linearized hydrodynamic stability theory. These results suggest that a thermodynamic approach may be useful in unifying the understanding of many diverse phenomena in aerodynamics and aeroacoustics.

Tunable magnetic and magnetocaloric properties in heavy rare-earth based metallic glasses through the substitution of similar elements

NASA Astrophysics Data System (ADS)

Zhang, Huiyan; Li, Ran; Zhang, Leilei; Zhang, Tao

2014-04-01

The influence of interchangeable substitution of similar heavy rare-earth-elements (HRE), i.e., Gd-Ho, Gd-Er, and Ho-Er, on the magnetic and magnetocaloric properties of HRE55Al27.5Co17.5 metallic glasses was evaluated. The magnetic transition temperature (TC) can be tuned in a wide temperature range from 8 K to 93 K by adjusting the substitutional concentration in the resulting metallic glasses. A roughly linear correlation between peak value of magnetic entropy change (|ΔSMpk|) and TC-2/3 was obtained in the three systems. This kind of substitutional adjustment provides a useful method for designing desirable candidates in metallic glasses with high magnetic entropy change, large magnetic cooling efficiency, and tunable TC for magnetic refrigerant in nitrogen and hydrogen liquefaction temperature ranges.

Alloy design for intrinsically ductile refractory high-entropy alloys

NASA Astrophysics Data System (ADS)

Sheikh, Saad; Shafeie, Samrand; Hu, Qiang; Ahlström, Johan; Persson, Christer; Veselý, Jaroslav; Zýka, Jiří; Klement, Uta; Guo, Sheng

2016-10-01

Refractory high-entropy alloys (RHEAs), comprising group IV (Ti, Zr, Hf), V (V, Nb, Ta), and VI (Cr, Mo, W) refractory elements, can be potentially new generation high-temperature materials. However, most existing RHEAs lack room-temperature ductility, similar to conventional refractory metals and alloys. Here, we propose an alloy design strategy to intrinsically ductilize RHEAs based on the electron theory and more specifically to decrease the number of valence electrons through controlled alloying. A new ductile RHEA, Hf0.5Nb0.5Ta0.5Ti1.5Zr, was developed as a proof of concept, with a fracture stress of close to 1 GPa and an elongation of near 20%. The findings here will shed light on the development of ductile RHEAs for ultrahigh-temperature applications in aerospace and power-generation industries.

On the ground-state degeneracy and entropy in a double-tetrahedral chain formed by the localized Ising spins and mobile electrons

NASA Astrophysics Data System (ADS)

Gálisová, Lucia

2018-05-01

Ground-state properties of a hybrid double-tetrahedral chain, in which the localized Ising spins regularly alternate with triangular plaquettes occupied by a variable number of mobile electrons, are exactly investigated. We demonstrate that the zero-temperature phase diagram of the model involves several non-degenerate, two-fold degenerate and macroscopically degenerate chiral phases. Low-temperature dependencies of the entropy and specific heat are also examined in order to gain a deeper insight into the degeneracy of individual ground-state phases and phase transitions. It is shown that a diversity of the ground-state degeneracy manifests itself in multiple-peak structures of both thermodynamic quantities. A remarkable temperature dependencies of the specific heat with two and three Schottky-type maxima are discussed in detail.

Improved Confinement by Edge Multi-pulse Turbulent Heating on HT-6M Tokamak

NASA Astrophysics Data System (ADS)

Mao, Jian-shan; Luo, Jia-rong; Li, Jian-gang; Pan, Yuan; Wang, Mao-quan; Liu, Bao-hua; Wan, Yuan-xi; Li, Qiang; Wu, Xin-chao; Liang, Yun-feng; Xu, Yu-hong; Yu, Chang-xuan

1997-10-01

In the recent experiment on HT-6M tokamak, an improved ohmic confinement phase has been observed after application of the edge multi-pulse turbulent heating, and variance of plasma current ΔIp/Ip is about 14-20%. The improved edge plasma confinement phase is characterized by (a) increased average electron density bar Ne and electron temperature Te; (b) reduced Hα radiation from the edge; (c) steeper density and temperature profiles at the edge; (d) a more negative radial electric field over a region of ~ 5 mm deep inside the limiter; (e) a deeper electrostatic potential well at the edge; (f) reduced magnetic fluctuations at the edge.

Non-analyticity of holographic Rényi entropy in Lovelock gravity

NASA Astrophysics Data System (ADS)

Puletti, V. Giangreco M.; Pourhasan, Razieh

2017-08-01

We compute holographic Rényi entropies for spherical entangling surfaces on the boundary while considering third order Lovelock gravity with negative cosmological constant in the bulk. Our study shows that third order Lovelock black holes with hyperbolic event horizon are unstable, and at low temperatures those with smaller mass are favoured, giving rise to first order phase transitions in the bulk. We determine regions in the Lovelock parameter space in arbitrary dimensions, where bulk phase transitions happen and where boundary causality constraints are met. We show that each of these points corresponds to a dual boundary conformal field theory whose Rényi entropy exhibits a kink at a certain critical index n.

Determining the Gaussian Modulus and Edge Properties of 2D Materials: From Graphene to Lipid Bilayers

NASA Astrophysics Data System (ADS)

Zelisko, Matthew; Ahmadpoor, Fatemeh; Gao, Huajian; Sharma, Pradeep

2017-08-01

The dominant deformation behavior of two-dimensional materials (bending) is primarily governed by just two parameters: bending rigidity and the Gaussian modulus. These properties also set the energy scale for various important physical and biological processes such as pore formation, cell fission and generally, any event accompanied by a topological change. Unlike the bending rigidity, the Gaussian modulus is, however, notoriously difficult to evaluate via either experiments or atomistic simulations. In this Letter, recognizing that the Gaussian modulus and edge tension play a nontrivial role in the fluctuations of a 2D material edge, we derive closed-form expressions for edge fluctuations. Combined with atomistic simulations, we use the developed approach to extract the Gaussian modulus and edge tension at finite temperatures for both graphene and various types of lipid bilayers. Our results possibly provide the first reliable estimate of this elusive property at finite temperatures and appear to suggest that earlier estimates must be revised. In particular, we show that, if previously estimated properties are employed, the graphene-free edge will exhibit unstable behavior at room temperature. Remarkably, in the case of graphene, we show that the Gaussian modulus and edge tension even change sign at finite temperatures.

Optic disc detection using ant colony optimization

NASA Astrophysics Data System (ADS)

Dias, Marcy A.; Monteiro, Fernando C.

2012-09-01

The retinal fundus images are used in the treatment and diagnosis of several eye diseases, such as diabetic retinopathy and glaucoma. This paper proposes a new method to detect the optic disc (OD) automatically, due to the fact that the knowledge of the OD location is essential to the automatic analysis of retinal images. Ant Colony Optimization (ACO) is an optimization algorithm inspired by the foraging behaviour of some ant species that has been applied in image processing for edge detection. Recently, the ACO was used in fundus images to detect edges, and therefore, to segment the OD and other anatomical retinal structures. We present an algorithm for the detection of OD in the retina which takes advantage of the Gabor wavelet transform, entropy and ACO algorithm. Forty images of the retina from DRIVE database were used to evaluate the performance of our method.

Fault detection and diagnosis for gas turbines based on a kernelized information entropy model.

PubMed

Wang, Weiying; Xu, Zhiqiang; Tang, Rui; Li, Shuying; Wu, Wei

2014-01-01

Gas turbines are considered as one kind of the most important devices in power engineering and have been widely used in power generation, airplanes, and naval ships and also in oil drilling platforms. However, they are monitored without man on duty in the most cases. It is highly desirable to develop techniques and systems to remotely monitor their conditions and analyze their faults. In this work, we introduce a remote system for online condition monitoring and fault diagnosis of gas turbine on offshore oil well drilling platforms based on a kernelized information entropy model. Shannon information entropy is generalized for measuring the uniformity of exhaust temperatures, which reflect the overall states of the gas paths of gas turbine. In addition, we also extend the entropy to compute the information quantity of features in kernel spaces, which help to select the informative features for a certain recognition task. Finally, we introduce the information entropy based decision tree algorithm to extract rules from fault samples. The experiments on some real-world data show the effectiveness of the proposed algorithms.

Investigations on entropy layer along hypersonic hyperboloids using a defect boundary layer

NASA Technical Reports Server (NTRS)

Brazier, J. P.; Aupoix, B.; Cousteix, J.

1992-01-01

A defect approach coupled with matched asymptotic expansions is used to derive a new set of boundary layer equations. This method ensures a smooth matching of the boundary layer with the inviscid solution. These equations are solved to calculate boundary layers over hypersonic blunt bodies involving the entropy gradient effect. Systematic comparisons are made for both axisymmetric and plane flows in several cases with different Mach and Reynolds numbers. After a brief survey of the entropy layer characteristics, the defect boundary layer results are compared with standard boundary layer and full Navier-Stokes solutions. The entropy gradient effects are found to be more important in the axisymmetric case than in the plane one. The wall temperature has a great influence on the results through the displacement effect. Good predictions can be obtained with the defect approach over a cold wall in the nose region, with a first order solution. However, the defect approach gives less accurate results far from the nose on axisymmetric bodies because of the thinning of the entropy layer.

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.

Design of new face-centered cubic high entropy alloys by thermodynamic calculation

NASA Astrophysics Data System (ADS)

Choi, Won-Mi; Jung, Seungmun; Jo, Yong Hee; Lee, Sunghak; Lee, Byeong-Joo

2017-09-01

A new face-centered cubic (fcc) high entropy alloy system with non-equiatomic compositions has been designed by utilizing a CALculation of PHAse Diagram (CALPHAD) - type thermodynamic calculation technique. The new alloy system is based on the representative fcc high entropy alloy, the Cantor alloy which is an equiatomic Co- Cr-Fe-Mn-Ni five-component alloy, but fully or partly replace the cobalt by vanadium and is of non-equiatomic compositions. Alloy compositions expected to have an fcc single-phase structure between 700 °C and melting temperatures are proposed. All the proposed alloys are experimentally confirmed to have the fcc single-phase during materials processes (> 800 °C), through an X-ray diffraction analysis. It is shown that there are more chances to find fcc single-phase high entropy alloys if paying attention to non-equiatomic composition regions and that the CALPHAD thermodynamic calculation can be an efficient tool for it. An alloy design technique based on thermodynamic calculation is demonstrated and the applicability and limitation of the approach as a design tool for high entropy alloys is discussed.

Fault Detection and Diagnosis for Gas Turbines Based on a Kernelized Information Entropy Model

PubMed Central

Wang, Weiying; Xu, Zhiqiang; Tang, Rui; Li, Shuying; Wu, Wei

2014-01-01

Gas turbines are considered as one kind of the most important devices in power engineering and have been widely used in power generation, airplanes, and naval ships and also in oil drilling platforms. However, they are monitored without man on duty in the most cases. It is highly desirable to develop techniques and systems to remotely monitor their conditions and analyze their faults. In this work, we introduce a remote system for online condition monitoring and fault diagnosis of gas turbine on offshore oil well drilling platforms based on a kernelized information entropy model. Shannon information entropy is generalized for measuring the uniformity of exhaust temperatures, which reflect the overall states of the gas paths of gas turbine. In addition, we also extend the entropy to compute the information quantity of features in kernel spaces, which help to select the informative features for a certain recognition task. Finally, we introduce the information entropy based decision tree algorithm to extract rules from fault samples. The experiments on some real-world data show the effectiveness of the proposed algorithms. PMID:25258726

Restricted cross-scale habitat selection by American beavers.

PubMed

Francis, Robert A; Taylor, Jimmy D; Dibble, Eric; Strickland, Bronson; Petro, Vanessa M; Easterwood, Christine; Wang, Guiming

2017-12-01

Animal habitat selection, among other ecological phenomena, is spatially scale dependent. Habitat selection by American beavers Castor canadensis (hereafter, beaver) has been studied at singular spatial scales, but to date no research addresses multi-scale selection. Our objectives were to determine if beaver habitat selection was specialized to semiaquatic habitats and if variables explaining habitat selection are consistent between landscape and fine spatial scales. We built maximum entropy (MaxEnt) models to relate landscape-scale presence-only data to landscape variables, and used generalized linear mixed models to evaluate fine spatial scale habitat selection using global positioning system (GPS) relocation data. Explanatory variables between the landscape and fine spatial scale were compared for consistency. Our findings suggested that beaver habitat selection at coarse (study area) and fine (within home range) scales was congruent, and was influenced by increasing amounts of woody wetland edge density and shrub edge density, and decreasing amounts of open water edge density. Habitat suitability at the landscape scale also increased with decreasing amounts of grass frequency. As territorial, central-place foragers, beavers likely trade-off open water edge density (i.e., smaller non-forested wetlands or lodges closer to banks) for defense and shorter distances to forage and obtain construction material. Woody plants along edges and expanses of open water for predator avoidance may limit beaver fitness and subsequently determine beaver habitat selection.

Restricted cross-scale habitat selection by American beavers

PubMed Central

Taylor, Jimmy D; Dibble, Eric; Strickland, Bronson; Petro, Vanessa M; Easterwood, Christine; Wang, Guiming

2017-01-01

Abstract Animal habitat selection, among other ecological phenomena, is spatially scale dependent. Habitat selection by American beavers Castor canadensis (hereafter, beaver) has been studied at singular spatial scales, but to date no research addresses multi-scale selection. Our objectives were to determine if beaver habitat selection was specialized to semiaquatic habitats and if variables explaining habitat selection are consistent between landscape and fine spatial scales. We built maximum entropy (MaxEnt) models to relate landscape-scale presence-only data to landscape variables, and used generalized linear mixed models to evaluate fine spatial scale habitat selection using global positioning system (GPS) relocation data. Explanatory variables between the landscape and fine spatial scale were compared for consistency. Our findings suggested that beaver habitat selection at coarse (study area) and fine (within home range) scales was congruent, and was influenced by increasing amounts of woody wetland edge density and shrub edge density, and decreasing amounts of open water edge density. Habitat suitability at the landscape scale also increased with decreasing amounts of grass frequency. As territorial, central-place foragers, beavers likely trade-off open water edge density (i.e., smaller non-forested wetlands or lodges closer to banks) for defense and shorter distances to forage and obtain construction material. Woody plants along edges and expanses of open water for predator avoidance may limit beaver fitness and subsequently determine beaver habitat selection. PMID:29492032

Structure and stability of pyrophyllite edge surfaces: Effect of temperature and water chemical potential

NASA Astrophysics Data System (ADS)

Kwon, Kideok D.; Newton, Aric G.

2016-10-01

The surfaces of clay minerals, which are abundant in atmospheric mineral dust, serve as an important medium to catalyze ice nucleation. The lateral edge surface of 2:1 clay minerals is postulated to be a potential site for ice nucleation. However, experimental investigations of the edge surface structure itself have been limited compared to the basal planes of clay minerals. Density functional theory (DFT) computational studies have provided insights into the pyrophyllite edge surface. Pyrophyllite is an ideal surrogate mineral for the edge surfaces of 2:1 clay minerals as it possesses no or little structural charge. Of the two most-common hydrated edge surfaces, the AC edge, (1 1 0) surface in the monoclinic polytype notation, is predicted to be more stable than the B edge, (0 1 0) surface. These stabilities, however, were determined based on the total energies calculated at 0 K and did not consider environmental effects such as temperature and humidity. In this study, atomistic thermodynamics based on periodic DFT electronic calculations was applied to examine the effects of environmental variables on the structure and thermodynamic stability of the common edge surfaces in equilibrium with bulk pyrophyllite and water vapor. We demonstrate that the temperature-dependent vibrational energy of sorbed water molecules at the edge surface is a significant component of the surface free energy and cannot be neglected when determining the surface stability of pyrophyllite. The surface free energies were calculated as a function of temperature from 240 to 600 K and water chemical potential corresponding to conditions from ultrahigh vacuum to the saturation vapor pressure of water. We show that at lower water chemical potentials (dry conditions), the AC and B edge surfaces possessed similar stabilities; at higher chemical potentials (humid conditions) the AC edge surface was more stable than the B edge surface. At high temperatures, both surfaces showed similar stabilities regardless of the water chemical potential. The equilibrium morphology of pyrophyllite crystals is also expected to be dependent on these two environmental variables. Surface defects may impact the surface reactivity. We discuss the thermodynamic stability of a possible Si cation vacancy defect which provides additional hydroxyl group on the surface.

Entropy for Mechanically Vibrating Systems

NASA Astrophysics Data System (ADS)

Tufano, Dante

The research contained within this thesis deals with the subject of entropy as defined for and applied to mechanically vibrating systems. This work begins with an overview of entropy as it is understood in the fields of classical thermodynamics, information theory, statistical mechanics, and statistical vibroacoustics. Khinchin's definition of entropy, which is the primary definition used for the work contained in this thesis, is introduced in the context of vibroacoustic systems. The main goal of this research is to to establish a mathematical framework for the application of Khinchin's entropy in the field of statistical vibroacoustics by examining the entropy context of mechanically vibrating systems. The introduction of this thesis provides an overview of statistical energy analysis (SEA), a modeling approach to vibroacoustics that motivates this work on entropy. The objective of this thesis is given, and followed by a discussion of the intellectual merit of this work as well as a literature review of relevant material. Following the introduction, an entropy analysis of systems of coupled oscillators is performed utilizing Khinchin's definition of entropy. This analysis develops upon the mathematical theory relating to mixing entropy, which is generated by the coupling of vibroacoustic systems. The mixing entropy is shown to provide insight into the qualitative behavior of such systems. Additionally, it is shown that the entropy inequality property of Khinchin's entropy can be reduced to an equality using the mixing entropy concept. This equality can be interpreted as a facet of the second law of thermodynamics for vibroacoustic systems. Following this analysis, an investigation of continuous systems is performed using Khinchin's entropy. It is shown that entropy analyses using Khinchin's entropy are valid for continuous systems that can be decomposed into a finite number of modes. The results are shown to be analogous to those obtained for simple oscillators, which demonstrates the applicability of entropy-based approaches to real-world systems. Three systems are considered to demonstrate these findings: 1) a rod end-coupled to a simple oscillator, 2) two end-coupled rods, and 3) two end-coupled beams. The aforementioned work utilizes the weak coupling assumption to determine the entropy of composite systems. Following this discussion, a direct method of finding entropy is developed which does not rely on this limiting assumption. The resulting entropy provides a useful benchmark for evaluating the accuracy of the weak coupling approach, and is validated using systems of coupled oscillators. The later chapters of this work discuss Khinchin's entropy as applied to nonlinear and nonconservative systems, respectively. The discussion of entropy for nonlinear systems is motivated by the desire to expand the applicability of SEA techniques beyond the linear regime. The discussion of nonconservative systems is also crucial, since real-world systems interact with their environment, and it is necessary to confirm the validity of an entropy approach for systems that are relevant in the context of SEA. Having developed a mathematical framework for determining entropy under a number of previously unexplored cases, the relationship between thermodynamics and statistical vibroacoustics can be better understood. Specifically, vibroacoustic temperatures can be obtained for systems that are not necessarily linear or weakly coupled. In this way, entropy provides insight into how the power flow proportionality of statistical energy analysis (SEA) can be applied to a broader class of vibroacoustic systems. As such, entropy is a useful tool for both justifying and expanding the foundational results of SEA.

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.

Entropy Production in Convective Hydrothermal Systems

NASA Astrophysics Data System (ADS)

Boersing, Nele; Wellmann, Florian; Niederau, Jan

2016-04-01

Exploring hydrothermal reservoirs requires reliable estimates of subsurface temperatures to delineate favorable locations of boreholes. It is therefore of fundamental and practical importance to understand the thermodynamic behavior of the system in order to predict its performance with numerical studies. To this end, the thermodynamic measure of entropy production is considered as a useful abstraction tool to characterize the convective state of a system since it accounts for dissipative heat processes and gives insight into the system's average behavior in a statistical sense. Solving the underlying conservation principles of a convective hydrothermal system is sensitive to initial conditions and boundary conditions which in turn are prone to uncertain knowledge in subsurface parameters. There exist multiple numerical solutions to the mathematical description of a convective system and the prediction becomes even more challenging as the vigor of convection increases. Thus, the variety of possible modes contained in such highly non-linear problems needs to be quantified. A synthetic study is carried out to simulate fluid flow and heat transfer in a finite porous layer heated from below. Various two-dimensional models are created such that their corresponding Rayleigh numbers lie in a range from the sub-critical linear to the supercritical non-linear regime, that is purely conductive to convection-dominated systems. Entropy production is found to describe the transient evolution of convective processes fairly well and can be used to identify thermodynamic equilibrium. Additionally, varying the aspect ratio for each Rayleigh number shows that the variety of realized convection modes increases with both larger aspect ratio and higher Rayleigh number. This phenomenon is also reflected by an enlarged spread of entropy production for the realized modes. Consequently, the Rayleigh number can be correlated to the magnitude of entropy production. In cases of moderate Rayleigh number and moderate aspect ratio, entropy production even enables to predict a preferred convection mode for a model with homogeneous parameter distribution. As a general rule, the thermodynamic measure of entropy production can be used to analyze uncertainties accompanied by modelling convective hydrothermal systems. Without considering any probability distributions of input data, this synthetic study shows that a higher entropy production implies a lower ability to uniquely predict the convection pattern. This in turn means that the uncertainty in estimating subsurface temperatures is higher.

Investigation of temperature dependence of development and aging

NASA Technical Reports Server (NTRS)

Sacher, G. A.

1969-01-01

Temperature dependence of maturation and metabolic rates in insects, and the failure of vital processes during development were investigated. The paper presented advances the general hypothesis that aging in biological systems is a consequence of the production of entropy concomitant with metabolic activity.

Insights on energy selective contacts for thermal energy harvesting using double resonant tunneling contacts and numerical modeling

NASA Astrophysics Data System (ADS)

Julian, A.; Jehl, Z.; Miyashita, N.; Okada, Y.; Guillemoles, J.-F.

2016-12-01

Energy selective electrical contacts have been proposed as a way to approach ultimate efficiencies both for thermoelectric and photovoltaic devices as they allow a reduction of the entropy production during the energy conversion process. A self-consistent numerical model based on the transfer matrix approach in the effective mass and envelope function approximation has been developed to calculate the electronic properties of double resonant tunneling barriers used as energy selective contacts in hot carrier solar cells. It is found that the application of an external electric bias significantly degrades the electronic transmission of the structure, and thus the tunneling current in the current-voltage characteristic. This is due to a symmetry breaking which can be offset using finely tuned asymmetric double resonant tunneling barriers, leading to a full recovery of the tunneling current in our model. Moreover, we model the heterostructure using electrons temperature in the emitter higher than that of the lattice, providing insights on the interpretation of experimental devices functioning in hot carrier conditions, especially regarding the previously reported shift of the resonance peak (negative differential resistance), which we interpret as related to a shift in the hot electron distribution while the maximum remains at the conduction band edge of the emitter. Finally, experimental results are presented using asymmetric structure showing significantly improved resonant properties at room temperature with very sharp negative differential resistance.

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.

A macroscopic model that connects the molar excess entropy of a supercooled liquid near its glass transition temperature to its viscosity.

PubMed

Matsuoka, Hiroshi

2012-11-28

For a deeply supercooled liquid near its glass transition temperature, we suggest a possible way to connect the temperature dependence of its molar excess entropy to that of its viscosity by constructing a macroscopic model, where the deeply supercooled liquid is assumed to be a mixture of solid-like and liquid-like micro regions. In this model, we assume that the mole fraction x of the liquid-like micro regions tends to zero as the temperature T of the liquid is decreased and extrapolated to a temperature T(g)(*), which we assume to be below but close to the lowest glass transition temperature T(g) attainable with the slowest possible cooling rate for the liquid. Without referring to any specific microscopic nature of the solid-like and liquid-like micro regions, we also assume that near T(g), the molar enthalpy of the solid-like micro regions is lower than that of the liquid-like micro regions. We then show that the temperature dependence of x is directly related to that of the molar excess entropy. Close to T(g), we assume that an activated motion of the solid-like micro regions controls the viscosity and that this activated motion is a collective motion involving practically all of the solid-like micro-regions so that the molar activation free energy Δg(a) for the activated motion is proportional to the mole fraction, 1 - x, of the solid-like micro regions. The temperature dependence of the viscosity is thus connected to that of the molar excess entropy s(e) through the temperature dependence of the mole fraction x. As an example, we apply our model to a class of glass formers for which s(e) at temperatures near T(g) is well approximated by s(e) ∝ 1 - T(K)∕T with T(K) < T(g) ≅ T(g)(*) and find their viscosities to be well approximated by the Vogel-Fulcher-Tamman equation for temperatures very close to T(g). We also find that a parameter a appearing in the temperature dependence of x for a glass former in this class is a measure for its fragility. As this class includes both fragile and strong glass formers, our model applies to both fragile and strong glass formers. We estimate the values of three parameters in our model for three glass formers in this class, o-terphenyl, 3-bromopentane, and Pd(40)Ni(40)P(20), which is the least fragile among these three. Finally, we also suggest a way to test our assumption about the solid-like and liquid-like micro regions by means of molecular dynamics simulations of model liquids.

The energetic basis of the DNA double helix: a combined microcalorimetric approach

PubMed Central

Vaitiekunas, Paulius; Crane-Robinson, Colyn; Privalov, Peter L.

2015-01-01

Microcalorimetric studies of DNA duplexes and their component single strands showed that association enthalpies of unfolded complementary strands into completely folded duplexes increase linearly with temperature and do not depend on salt concentration, i.e. duplex formation results in a constant heat capacity decrement, identical for CG and AT pairs. Although duplex thermostability increases with CG content, the enthalpic and entropic contributions of an AT pair to duplex formation exceed that of a CG pair when compared at the same temperature. The reduced contribution of AT pairs to duplex stabilization comes not from their lower enthalpy, as previously supposed, but from their larger entropy contribution. This larger enthalpy and particularly the greater entropy results from water fixed by the AT pair in the minor groove. As the increased entropy of an AT pair exceeds that of melting ice, the water molecule fixed by this pair must affect those of its neighbors. Water in the minor groove is, thus, orchestrated by the arrangement of AT groups, i.e. is context dependent. In contrast, water hydrating exposed nonpolar surfaces of bases is responsible for the heat capacity increment on dissociation and, therefore, for the temperature dependence of all thermodynamic characteristics of the double helix. PMID:26304541

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.

Melting of size-selected gallium clusters with 60-183 atoms.

PubMed

Pyfer, Katheryne L; Kafader, Jared O; Yalamanchali, Anirudh; Jarrold, Martin F

2014-07-10

Heat capacities have been measured as a function of temperature for size-selected gallium cluster cations with between 60 and 183 atoms. Almost all clusters studied show a single peak in the heat capacity that is attributed to a melting transition. The peaks can be fit by a two-state model incorporating only fully solid-like and fully liquid-like species, and hence no partially melted intermediates. The exceptions are Ga90(+), which does not show a peak, and Ga80(+) and Ga81(+), which show two peaks. For the clusters with two peaks, the lower temperature peak is attributed to a structural transition. The melting temperatures for clusters with less than 50 atoms have previously been shown to be hundreds of degrees above the bulk melting point. For clusters with more than 60 atoms the melting temperatures decrease, approaching the bulk value (303 K) at around 95 atoms, and then show several small upward excursions with increasing cluster size. A plot of the latent heat against the entropy change for melting reveals two groups of clusters: the latent heats and entropy changes for clusters with less than 94 atoms are distinct from those for clusters with more than 93 atoms. This observation suggests that a significant change in the nature of the bonding or the structure of the clusters occurs at 93-94 atoms. Even though the melting temperatures are close to the bulk value for the larger clusters studied here, the latent heats and entropies of melting are still far from the bulk values.

Numerical investigation for entropy generation in hydromagnetic flow of fluid with variable properties and slip

NASA Astrophysics Data System (ADS)

Khan, M. Ijaz; Hayat, Tasawar; Alsaedi, Ahmed

2018-02-01

This modeling and computations present the study of viscous fluid flow with variable properties by a rotating stretchable disk. Rotating flow is generated through nonlinear rotating stretching surface. Nonlinear thermal radiation and heat generation/absorption are studied. Flow is conducting for a constant applied magnetic field. No polarization is taken. Induced magnetic field is not taken into account. Attention is focused on the entropy generation rate and Bejan number. The entropy generation rate and Bejan number clearly depend on velocity and thermal fields. The von Kármán approach is utilized to convert the partial differential expressions into ordinary ones. These expressions are non-dimensionalized, and numerical results are obtained for flow variables. The effects of the magnetic parameter, Prandtl number, radiative parameter, heat generation/absorption parameter, and slip parameter on velocity and temperature fields as well as the entropy generation rate and Bejan number are discussed. Drag forces (radial and tangential) and heat transfer rates are calculated and discussed. Furthermore the entropy generation rate is a decreasing function of magnetic variable and Reynolds number. The Bejan number effect on the entropy generation rate is reverse to that of the magnetic variable. Also opposite behavior of heat transfers is observed for varying estimations of radiative and slip variables.

Microscopic origin of entropy-driven polymorphism in hybrid organic-inorganic perovskite materials

NASA Astrophysics Data System (ADS)

Butler, Keith T.; Svane, Katrine; Kieslich, Gregor; Cheetham, Anthony K.; Walsh, Aron

2016-11-01

Entropy is a critical, but often overlooked, factor in determining the relative stabilities of crystal phases. The importance of entropy is most pronounced in softer materials, where small changes in free energy can drive phase transitions, which has recently been demonstrated in the case of organic-inorganic hybrid-formate perovskites. In this Rapid Communication we demonstrate the interplay between composition and crystal structure that is responsible for the particularly pronounced role of entropy in determining polymorphism in hybrid organic-inorganic materials. Using ab initio based lattice dynamics, we probe the origins and effects of vibrational entropy of four archetype perovskite (A B X3 ) structures. We consider an inorganic material (SrTiO3), an A -site hybrid-halide material (CH3NH3) PbI3 , a X -site hybrid material KSr (BH4)3 , and a mixed A - and X -site hybrid-formate material (N2H5) Zn (HCO2)3 , comparing the differences in entropy between two common polymorphs. The results demonstrate the importance of low-frequency intermolecular modes in determining the phase stability in these materials. The understanding gained allows us to propose a general principle for the relative stability of different polymorphs of hybrid materials as temperature is increased.

Existence regimes for shocks in inhomogeneous magneto-plasmas having entropy

NASA Astrophysics Data System (ADS)

Iqbal, Javed; Yaqub Khan, M.

2018-04-01

The finding of connection of plasma density and temperature with entropy gives an incitement to study different plasma models with respect to entropy. Nonlinear dissipative one- and two-dimensional structures (shocks) are investigated in nonuniform magnetized plasma with respect to entropy. The dissipation comes in the medium through ion-neutral collisions. The linear dispersion relation is derived. The Korteweg-deVries-Burgers and Kadomtsev-Petviashvili-Burgers equations are derived for nonlinear drift waves in 1-D and 2-D by employing the drift approximation. It is found that vd/u ( vd is the diamagnetic drift velocity and u is the velocity of nonlinear structure) plays a significant role in the shock formation. It is also found that entropy has a significant effect on the strength of shocks. It is noticed that v d/u determines the rarefactive and compressive nature of the shocks. It is observed that upper and lower bounds exist for the shock velocity. It is also observed that the existing regimes for both one- and two-dimensional shocks for kappa distributed electrons are different from shocks with Cairns distributed electrons. Both rarefactive and compressive shocks are found for the 1-D drift waves with kappa distributed electrons. Interestingly, it is noticed that entropy enhances the strength of one- and two-dimensional shocks.

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.

Probing the History of Galaxy Clusters with Metallicity and Entropy Measurements

NASA Astrophysics Data System (ADS)

Elkholy, Tamer Yohanna

Galaxy clusters are the largest gravitationally bound objects found today in our Universe. The gas they contain, the intra-cluster medium (ICM), is heated to temperatures in the approximate range of 1 to 10 keV, and thus emits X-ray radiation. Studying the ICM through the spatial and spectral analysis of its emission returns the richest information about both the overall cosmological context which governs the formation of clusters, as well as the physical processes occurring within. The aim of this thesis is to learn about the history of the physical processes that drive the evolution of galaxy clusters, through careful, spatially resolved measurements of their metallicity and entropy content. A sample of 45 nearby clusters observed with Chandra is analyzed to produce radial density, temperature, entropy and metallicity profiles. The entropy profiles are computed to larger radial extents than in previous Chandra analyses. The results of this analysis are made available to the scientific community in an electronic database. Comparing metallicity and entropy in the outskirts of clusters, we find no signature on the entropy profiles of the ensemble of supernovae that produced the observed metals. In the centers of clusters, we find that the metallicities of high-mass clusters are much less dispersed than those of low-mass clusters. A comparison of metallicity with the regularity of the X-ray emission morphology suggests that metallicities in low-mass clusters are more susceptible to increase from violent events such as mergers. We also find that the variation in the stellar-to-gas mass ratio as a function of cluster mass can explain the variation of central metallicity with cluster mass, only if we assume that there is a constant level of metallicity for clusters of all masses, above which the observed galaxies add more metals in proportion to their mass. (Copies available exclusively from MIT Libraries, libraries.mit.edu/docs - docs mit.edu)

Entropy-guided switching trimmed mean deviation-boosted anisotropic diffusion filter

NASA Astrophysics Data System (ADS)

Nnolim, Uche A.

2016-07-01

An effective anisotropic diffusion (AD) mean filter variant is proposed for filtering of salt-and-pepper impulse noise. The implemented filter is robust to impulse noise ranging from low to high density levels. The algorithm involves a switching scheme in addition to utilizing the unsymmetric trimmed mean/median deviation to filter image noise while greatly preserving image edges, regardless of impulse noise density (ND). It operates with threshold parameters selected manually or adaptively estimated from the image statistics. It is further combined with the partial differential equations (PDE)-based AD for edge preservation at high NDs to enhance the properties of the trimmed mean filter. Based on experimental results, the proposed filter easily and consistently outperforms the median filter and its other variants ranging from simple to complex filter structures, especially the known PDE-based variants. In addition, the switching scheme and threshold calculation enables the filter to avoid smoothing an uncorrupted image, and filtering is activated only when impulse noise is present. Ultimately, the particular properties of the filter make its combination with the AD algorithm a unique and powerful edge-preservation smoothing filter at high-impulse NDs.

Effects of nuclear spins on the transport properties of the edge of two-dimensional topological insulators

NASA Astrophysics Data System (ADS)

Hsu, Chen-Hsuan; Stano, Peter; Klinovaja, Jelena; Loss, Daniel

2018-03-01

The electrons in the edge channels of two-dimensional topological insulators can be described as a helical Tomonaga-Luttinger liquid. They couple to nuclear spins embedded in the host materials through the hyperfine interaction, and are therefore subject to elastic spin-flip backscattering on the nuclear spins. We investigate the nuclear-spin-induced edge resistance due to such backscattering by performing a renormalization-group analysis. Remarkably, the effect of this backscattering mechanism is stronger in a helical edge than in nonhelical channels, which are believed to be present in the trivial regime of InAs/GaSb quantum wells. In a system with sufficiently long edges, the disordered nuclear spins lead to an edge resistance which grows exponentially upon lowering the temperature. On the other hand, electrons from the edge states mediate an anisotropic Ruderman-Kittel-Kasuya-Yosida nuclear spin-spin interaction, which induces a spiral nuclear spin order below the transition temperature. We discuss the features of the spiral order, as well as its experimental signatures. In the ordered phase, we identify two backscattering mechanisms, due to charge impurities and magnons. The backscattering on charge impurities is allowed by the internally generated magnetic field, and leads to an Anderson-type localization of the edge states. The magnon-mediated backscattering results in a power-law resistance, which is suppressed at zero temperature. Overall, we find that in a sufficiently long edge the nuclear spins, whether ordered or not, suppress the edge conductance to zero as the temperature approaches zero.

Magnetocaloric effect in potassium doped lanthanum manganite perovskites prepared by a pyrophoric method

NASA Astrophysics Data System (ADS)

Das, Soma; Dey, T. K.

2006-08-01

The magnetocaloric effect (MCE) in fine grained perovskite manganites of the type La1-xKxMnO3 (0

Use of Dimples to Suppress Boundary Layer Separation on a Low Pressure Turbine Blade

DTIC Science & Technology

2002-12-01

Brayton cycle for an ideal gas turbine engine.............................................. 11 Figure 5. T-S diagram for a non-ideal turbine stage...engine efficiency is well illustrated with a T-S diagram, where T is temperature and S is entropy. The ideal jet engine is represented with the Brayton ...the Brayton cycle represents an ideal engine, no losses are present, and entropy is not produced. Between station 3 and 4, fuel (energy) is added

Thermodynamics and evolution.

PubMed

Demetrius, L

2000-09-07

The science of thermodynamics is concerned with understanding the properties of inanimate matter in so far as they are determined by changes in temperature. The Second Law asserts that in irreversible processes there is a uni-directional increase in thermodynamic entropy, a measure of the degree of uncertainty in the thermal energy state of a randomly chosen particle in the aggregate. The science of evolution is concerned with understanding the properties of populations of living matter in so far as they are regulated by changes in generation time. Directionality theory, a mathematical model of the evolutionary process, establishes that in populations subject to bounded growth constraints, there is a uni-directional increase in evolutionary entropy, a measure of the degree of uncertainty in the age of the immediate ancestor of a randomly chosen newborn. This article reviews the mathematical basis of directionality theory and analyses the relation between directionality theory and statistical thermodynamics. We exploit an analytic relation between temperature, and generation time, to show that the directionality principle for evolutionary entropy is a non-equilibrium extension of the principle of a uni-directional increase of thermodynamic entropy. The analytic relation between these directionality principles is consistent with the hypothesis of the equivalence of fundamental laws as one moves up the hierarchy, from a molecular ensemble where the thermodynamic laws apply, to a population of replicating entities (molecules, cells, higher organisms), where evolutionary principles prevail. Copyright 2000 Academic Press.

Thermodynamics of concentrated solid solution alloys

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

Gao, Michael C.; Zhang, C.; Gao, P.

This study reviews the three main approaches for predicting the formation of concentrated solid solution alloys (CSSA) and for modeling their thermodynamic properties, in particular, utilizing the methodologies of empirical thermo-physical parameters, CALPHAD method, and first-principles calculations combined with hybrid Monte Carlo/Molecular Dynamics (MC/MD) simulations. In order to speed up CSSA development, a variety of empirical parameters based on Hume-Rothery rules have been developed. Herein, these parameters have been systematically and critically evaluated for their efficiency in predicting solid solution formation. The phase stability of representative CSSA systems is then illustrated from the perspectives of phase diagrams and nucleation drivingmore » force plots of the σ phase using CALPHAD method. The temperature-dependent total entropies of the FCC, BCC, HCP, and σ phases in equimolar compositions of various systems are presented next, followed by the thermodynamic properties of mixing of the BCC phase in Al-containing and Ti-containing refractory metal systems. First-principles calculations on model FCC, BCC and HCP CSSA reveal the presence of both positive and negative vibrational entropies of mixing, while the calculated electronic entropies of mixing are negligible. Temperature dependent configurational entropy is determined from the atomic structures obtained from MC/MD simulations. Current status and challenges in using these methodologies as they pertain to thermodynamic property analysis and CSSA design are discussed.« less

Thermodynamics of concentrated solid solution alloys

DOE PAGES

Gao, Michael C.; Zhang, C.; Gao, P.; ...

2017-10-12

This study reviews the three main approaches for predicting the formation of concentrated solid solution alloys (CSSA) and for modeling their thermodynamic properties, in particular, utilizing the methodologies of empirical thermo-physical parameters, CALPHAD method, and first-principles calculations combined with hybrid Monte Carlo/Molecular Dynamics (MC/MD) simulations. In order to speed up CSSA development, a variety of empirical parameters based on Hume-Rothery rules have been developed. Herein, these parameters have been systematically and critically evaluated for their efficiency in predicting solid solution formation. The phase stability of representative CSSA systems is then illustrated from the perspectives of phase diagrams and nucleation drivingmore » force plots of the σ phase using CALPHAD method. The temperature-dependent total entropies of the FCC, BCC, HCP, and σ phases in equimolar compositions of various systems are presented next, followed by the thermodynamic properties of mixing of the BCC phase in Al-containing and Ti-containing refractory metal systems. First-principles calculations on model FCC, BCC and HCP CSSA reveal the presence of both positive and negative vibrational entropies of mixing, while the calculated electronic entropies of mixing are negligible. Temperature dependent configurational entropy is determined from the atomic structures obtained from MC/MD simulations. Current status and challenges in using these methodologies as they pertain to thermodynamic property analysis and CSSA design are discussed.« less

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.

The Black Hole Universe Model

NASA Astrophysics Data System (ADS)

Zhang, Tianxi

2014-06-01

The black hole universe model is a multiverse model of cosmology recently developed by the speaker. According to this new model, our universe is a fully grown extremely supermassive black hole, which originated from a hot star-like black hole with several solar masses, and gradually grew up from a supermassive black hole with million to billion solar masses to the present state with trillion-trillion solar masses by accreting ambient matter or merging with other black holes. The entire space is structured with infinite layers or universes hierarchically. The innermost three layers include the universe that we live, the inside star-like and supermassive black holes called child universes, and the outside space called mother universe. The outermost layer is infinite in mass, radius, and entropy without an edge and limits to zero for both the matter density and absolute temperature. All layers are governed by the same physics and tend to expand physically in one direction (outward or the direction of increasing entropy). The expansion of a black hole universe decreases its density and temperature but does not alter the laws of physics. The black hole universe evolves iteratively and endlessly without a beginning. When one universe expands out, a new similar one is formed from inside star-like and supermassive black holes. In each of iterations, elements are resynthesized, matter is reconfigurated, and the universe is renewed rather than a simple repeat. The black hole universe is consistent with the Mach principle, observations, and Einsteinian general relativity. It has only one postulate but is able to explain all phenomena occurred in the universe with well-developed physics. The black hole universe does not need dark energy for acceleration and an inflation epoch for flatness, and thus has a devastating impact on the big bang model. In this talk, I will present how this new cosmological model explains the various aspects of the universe, including the origin, structure, evolution, expansion, background radiation, acceleration, anisotropy, quasars, gamma-ray bursts, nucleosynthesis, etc., and compares to the big bang model.

Ultrastrong ductile and stable high-entropy alloys at small scales.

PubMed

Zou, Yu; Ma, Huan; Spolenak, Ralph

2015-07-10

Refractory high-entropy alloys (HEAs) are a class of emerging multi-component alloys, showing superior mechanical properties at elevated temperatures and being technologically interesting. However, they are generally brittle at room temperature, fail by cracking at low compressive strains and suffer from limited formability. Here we report a strategy for the fabrication of refractory HEA thin films and small-sized pillars that consist of strongly textured, columnar and nanometre-sized grains. Such HEA pillars exhibit extraordinarily high yield strengths of ∼ 10 GPa--among the highest reported strengths in micro-/nano-pillar compression and one order of magnitude higher than that of its bulk form--and their ductility is considerably improved (compressive plastic strains over 30%). Additionally, we demonstrate that such HEA films show substantially enhanced stability for high-temperature, long-duration conditions (at 1,100 °C for 3 days). Small-scale HEAs combining these properties represent a new class of materials in small-dimension devices potentially for high-stress and high-temperature applications.

Experimental study of magnetocaloric effect in the two-level quantum system KTm(MoO4)2

NASA Astrophysics Data System (ADS)

Tarasenko, R.; Tkáč, V.; Orendáčová, A.; Orendáč, M.; Valenta, J.; Sechovský, V.; Feher, A.

2018-05-01

KTm(MoO4)2 belongs to the family of binary alkaline rare-earth molybdates. This compound can be considered to be an almost ideal quantum two-level system at low temperatures. Magnetocaloric properties of KTm(MoO4)2 single crystals were investigated using specific heat and magnetization measurement in the magnetic field applied along the easy axis. Large conventional magnetocaloric effect (-ΔSM ≈ 10.3 J/(kg K)) was observed in the magnetic field of 5 T in a relatively wide temperature interval. The isothermal magnetic entropy change of about 8 J/(kgK) has been achieved already for the magnetic field of 2 T. Temperature dependence of the isothermal entropy change under different magnetic fields is in good agreement with theoretical predictions for a quantum two-level system with Δ ≈ 2.82 cm-1. Investigation of magnetocaloric properties of KTm(MoO4)2 suggests that the studied system can be considered as a good material for magnetic cooling at low temperatures.

Structural and magnetic analysis of La0.67Ca0.33MnO3 nanoparticles thermally treated: Acoustic detection of the magnetocaloric effect

NASA Astrophysics Data System (ADS)

Pena, C. F.; Soffner, M. E.; Mansanares, A. M.; Sampaio, J. A.; Gandra, F. C. G.; da Silva, E. C.; Vargas, H.

2017-10-01

Nanoparticles of La0.67Ca0.33MnO3 were synthesized via the sol-gel method, thermally treated and characterized using X-ray diffraction, magnetization, electron spin resonance and magnetoacoustic experiments. The formation of the desired perovskite structure was verified and the average size of the nanoparticles was also determined. An increase of the particle size by rising the treatment temperature was observed. The Curie temperature and the isothermal entropy variation of the samples were obtained from the magnetization data. The isothermal entropy change, produced under the application of an external magnetic field, which expresses the magnetocaloric effect, became significantly larger for the samples treated at higher temperatures. These results are in good agreement with those obtained by magnetoacoustics, based on the direct and contactless measurement of the temperature change, validating the ability of the technique to study the magnetocaloric effect in reduced mass and nanoparticles samples.

Vapor Pressure Data Analysis and Statistics

DTIC Science & Technology

2016-12-01

sublimation for solids), volatility, and entropy of volatilization. Vapor pressure can be reported several different ways, including tables of experimental ...account the variation in heat of vaporization with temperature, and accurately describes data over broad experimental ranges, thereby enabling...pressure is incorrect at temperatures far below the experimental temperature limit; the calculated vapor pressure becomes undefined when the

THE ENTIRE VIRIAL RADIUS OF THE FOSSIL CLUSTER RX J1159+5531. I. GAS PROPERTIES

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

Su, Yuanyuan; Buote, David; Gastaldello, Fabio

2015-06-01

Previous analysis of the fossil-group/cluster RX J1159+5531 with X-ray observations from a central Chandra pointing and an offset-north Suzaku pointing indicate a radial intracluster medium (ICM) entropy profile at the virial radius (R{sub vir}) consistent with predictions from gravity-only cosmological simulations, in contrast to other cool-core clusters. To examine the generality of these results, we present three new Suzaku observations that, in conjunction with the north pointing, provide complete azimuthal coverage out to R{sub vir}. With two new Chandra ACIS-I observations overlapping the north Suzaku pointing, we have resolved ≳50% of the cosmic X-ray background there. We present radial profilesmore » of the ICM density, temperature, entropy, and pressure obtained for each of the four directions. We measure only modest azimuthal scatter in the ICM properties at R{sub 200} between the Suzaku pointings: 7.6% in temperature and 8.6% in density, while the systematic errors can be significant. The temperature scatter, in particular, is lower than that studied at R{sub 200} for a small number of other clusters observed with Suzaku. These azimuthal measurements verify that RX J1159+5531 is a regular, highly relaxed system. The well-behaved entropy profiles we have measured for RX J1159+5531 disfavor the weakening of the accretion shock as an explanation of the entropy flattening found in other cool-core clusters but is consistent with other explanations such as gas clumping, electron-ion non-equilibrium, non-thermal pressure support, and cosmic-ray acceleration. Finally, we mention that the large-scale galaxy density distribution of RX J1159+5531 seems to have little impact on its gas properties near R{sub vir}.« less

Insights into neutrino decoupling gleaned from considerations of the role of electron mass

NASA Astrophysics Data System (ADS)

Grohs, E.; Fuller, George M.

2017-10-01

We present calculations showing how electron rest mass influences entropy flow, neutrino decoupling, and Big Bang Nucleosynthesis (BBN) in the early universe. To elucidate this physics and especially the sensitivity of BBN and related epochs to electron mass, we consider a parameter space of rest mass values larger and smaller than the accepted vacuum value. Electromagnetic equilibrium, coupled with the high entropy of the early universe, guarantees that significant numbers of electron-positron pairs are present, and dominate over the number of ionization electrons to temperatures much lower than the vacuum electron rest mass. Scattering between the electrons-positrons and the neutrinos largely controls the flow of entropy from the plasma into the neutrino seas. Moreover, the number density of electron-positron-pair targets can be exponentially sensitive to the effective in-medium electron mass. This entropy flow influences the phasing of scale factor and temperature, the charged current weak-interaction-determined neutron-to-proton ratio, and the spectral distortions in the relic neutrino energy spectra. Our calculations show the sensitivity of the physics of this epoch to three separate effects: finite electron mass, finite-temperature quantum electrodynamic (QED) effects on the plasma equation of state, and Boltzmann neutrino energy transport. The ratio of neutrino to plasma-component energy scales manifests in Cosmic Microwave Background (CMB) observables, namely the baryon density and the radiation energy density, along with the primordial helium and deuterium abundances. Our results demonstrate how the treatment of in-medium electron mass (i.e., QED effects) could translate into an important source of uncertainty in extracting neutrino and beyond-standard-model physics limits from future high-precision CMB data.

Decoupling interface effect on the phase stability of CdS thin films by van der Waals heteroepitaxy

NASA Astrophysics Data System (ADS)

Sun, Xin; Wang, Yiping; Seewald, Lucas J.; Chen, Zhizhong; Shi, Jian; Washington, Morris A.; Lu, Toh-Ming

2017-01-01

Wurtzite (W) and zinc-blende (ZB) polytypism has long been observed in epitaxial CdS thin films. The present work, based on van der Waals epitaxial CdS thin films, is an attempt to explain which crystal modification, W or ZB, is favored under different growth conditions. In this van der Waals epitaxy system where the substrate influence is considered weak, it is found that the substrate temperature plays a crucial role in determining the crystal modification of CdS, that is, W and ZB CdS are more stable at low and high ends of substrate temperature, respectively. We attribute this temperature effect to the entropy difference (SW < SZB), a conclusion well supported by the thermodynamic hard sphere model formulation of the entropy difference between hexagonal close-packed and face-centered cubic structures. By summarizing other works, we find that the entropy difference model can also be applied to large mismatched (≳3%) CdS-substrate chemical epitaxy systems but not for small mismatched (≲3%) ones. In the latter case, the energy benefit in terms of high density of bonding contributed by the substrate-film interface is believed to be too overwhelming for the intrinsic entropy difference to overcome. Furthermore, the deposition rate is found to affect the crystalline quality and strain level in CdS films but not the crystal modification of the CdS films. Last, Raman and photoluminescence spectroscopies reveal the strain behaviors in the films. The phase change from W to ZB CdS is well-correlated with the observed peak shifts in Raman and photoluminescence spectroscopies.

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.

Nano-twin Mediated Plasticity in Carbon-containing FeNiCoCrMn High Entropy Alloys

DOE PAGES

Wu, Zhenggang; Bei, Hongbin; Parish, Chad M

2015-06-14

Equiatomic FeNiCoCrMn alloy has been reported to exhibit promising strength and ductility at cryogenic temperature and deformation mediated by nano-twining appeared to be one of the main reasons. We use the FeNiCoCrMn alloy as a base alloy to seek further improvement of its mechanical properties by alloying additional elements, i.e., interstitial carbon. Moreover, the effects of carbon on microstructures, mechanical properties and twinning activities were investigated in two different temperatures (77 and 293 K). With addition of 0.5 at% C, the high entropy alloy still remains entirely single phase face-centered cubic (FCC) crystal structure. We found that these materials canmore » be cold rolled and recrystallized to produce a microstructure with equiaxed grains. Both strain hardening rate and strength are enhanced while high uniform elongations to fracture (~70% at 77 K and ~40% at 293 K) are still maintained. The increased strain hardening and strength could be caused by the promptness of deformation twinning in C-containing high entropy alloys.« less

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.

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.

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

Thermodynamic studies for adsorption of ionizable pharmaceuticals onto soil.

PubMed

Maszkowska, Joanna; Wagil, Marta; Mioduszewska, Katarzyna; Kumirska, Jolanta; Stepnowski, Piotr; Białk-Bielińska, Anna

2014-09-01

Although pharmaceutical compounds (PCs) are being used more and more widely, and studies have been carried out to assess their presence in the environment, knowledge of their fate and behavior, especially under different environmental conditions, is still limited. The principle objective of the present work, therefore, is to evaluate the adsorption behavior of three ionizable, polar compounds occurring in different forms: cationic (propranolol - PRO), anionic (sulfisoxazole - SSX) and neutral (sulfaguanidine - SGD) onto soil under various temperature conditions. The adsorption thermodynamics of these researched compounds were extensively investigated using parameters such as enthalpy change (ΔH°), Gibbs free energy change (ΔG°) as well as entropy change (ΔS°). These calculations reveal that sorption of PRO is exothermic, spontaneous and enthalpy driven, sorption of SGD is endothermic, spontaneous and entropy driven whereas sorption of SSX is endothermic, spontaneous only above the temperature of 303.15K and entropy driven. Furthermore, we submit that the calculated values yield valuable information regarding the sorption mechanism of PRO, SGD and SSX onto soils. Copyright © 2014 Elsevier Ltd. All rights reserved.

Single electron probes of fractional quantum hall states

NASA Astrophysics Data System (ADS)

Venkatachalam, Vivek

When electrons are confined to a two dimensional layer with a perpendicular applied magnetic field, such that the ratio of electrons to flux quanta (nu) is a small integer or simple rational value, these electrons condense into remarkable new phases of matter that are strikingly different from the metallic electron gas that exists in the absence of a magnetic field. These phases, called integer or fractional quantum Hall (IQH or FQH) states, appear to be conventional insulators in their bulk, but behave as a dissipationless metal along their edge. Furthermore, electrical measurements of such a system are largely insensitive to the detailed geometry of how the system is contacted or even how large the system is... only the order in which contacts are made appears to matter. This insensitivity to local geometry has since appeared in a number of other two and three dimensional systems, earning them the classification of "topological insulators" and prompting an enormous experimental and theoretical effort to understand their properties and perhaps manipulate these properties to create robust quantum information processors. The focus of this thesis will be two experiments designed to elucidate remarkable properties of the metallic edge and insulating bulk of certain FQH systems. To study such systems, we can use mesoscopic devices known as single electron transistors (SETs). These devices operate by watching single electrons hop into and out of a confining box and into a nearby wire (for measurement). If it is initially unfavorable for an electron to leave the box, it can be made favorable by bringing another charge nearby, modifying the energy of the confined electron and pushing it out of the box and into the nearby wire. In this way, the SET can measure nearby charges. Alternatively, we can heat up the nearby wire to make it easier for electrons to enter and leave the box. In this way, the SET is a sensitive thermometer. First, by operating the SET as an electrometer, we measure the local charge of the nu = 5/2 FQH state. An immediate consequence of measuring fractionally quantized conductance plateaus is that the charge of local excitations should be a fraction of e, the charge of an electron. The simplest charge that would be expected at nu = 5/2 would e/2. However, if the charged particles that condense into the nu = 5/2 FQH state are paired, the expected local charge becomes e/4. By watching these local charges being added to compressible puddles at nu = 5/2 and nu = 7/3, we find that the local charge at nu = 5/2 is indeed e/4, indicating that objects of charge e are pairing to form the ground state of the system. This has implications for the future possibility of detecting non-Abelian braiding statistics in this state, and is described in detail in Chapter 2. By further monitoring how eagerly these e/4 particles enter puddles as we increase the temperature, we can attempt to identify the presence of some excess entropy related to an unconventional degeneracy of their ground state. Such an entropy would be expected if the nu = 5/2 state exhibited non-Abelian braiding statistics. Progress on these experiments and prospects for building a quantum computer are presented in Chapter 3. Next, by operating the SET as a thermometer, we monitor heat flow along the compressible edge and through the bulk of IQH and FQH states. As an edge is heated and charge on that edge is swept downstream by the external magnetic field, we expect that charge to carry the injected energy in the same downstream direction. However, for certain FQH states, this is not the case. By heating an edge with a quantum point contact (QPC) and monitoring the heat transported upstream and downstream, we find that heat can be transported upstream when the edge contains structure related to nu = 2/3 FQH physics. Surprisingly, this can be present even when the bulk is in a conventional insulating (IQH) state. Additionally, we unexpectedly find that the nu = 1 bulk is capable of transporting heat, while the nu = 2 and nu = 3 bulk are not. These experiments are presented in Chapter 4. Finally, in Chapter 5, we describe preliminary work on a very different type of topological material, the quantum spin Hall (QSH) insulator. Here, the spin of electrons takes the place of the external magnetic field, creating edge states that propagate in both directions. Each of these edges behaves as an ideal one-dimensional mode, with predicted resistance h/ e2. By creating well-defined regions where these modes can exist, we identify and characterize the conductance associated with topological edges.

Minimal entropy reconstructions of thermal images for emissivity correction

NASA Astrophysics Data System (ADS)

Allred, Lloyd G.

1999-03-01

Low emissivity with corresponding low thermal emission is a problem which has long afflicted infrared thermography. The problem is aggravated by reflected thermal energy which increases as the emissivity decreases, thus reducing the net signal-to-noise ratio, which degrades the resulting temperature reconstructions. Additional errors are introduced from the traditional emissivity-correction approaches, wherein one attempts to correct for emissivity either using thermocouples or using one or more baseline images, collected at known temperatures. These corrections are numerically equivalent to image differencing. Errors in the baseline images are therefore additive, causing the resulting measurement error to either double or triple. The practical application of thermal imagery usually entails coating the objective surface to increase the emissivity to a uniform and repeatable value. While the author recommends that the thermographer still adhere to this practice, he has devised a minimal entropy reconstructions which not only correct for emissivity variations, but also corrects for variations in sensor response, using the baseline images at known temperatures to correct for these values. The minimal energy reconstruction is actually based on a modified Hopfield neural network which finds the resulting image which best explains the observed data and baseline data, having minimal entropy change between adjacent pixels. The autocorrelation of temperatures between adjacent pixels is a feature of most close-up thermal images. A surprising result from transient heating data indicates that the resulting corrected thermal images have less measurement error and are closer to the situational truth than the original data.

Nonlinear stochastic interacting dynamics and complexity of financial gasket fractal-like lattice percolation

NASA Astrophysics Data System (ADS)

Zhang, Wei; Wang, Jun

2018-05-01

A novel nonlinear stochastic interacting price dynamics is proposed and investigated by the bond percolation on Sierpinski gasket fractal-like lattice, aim to make a new approach to reproduce and study the complexity dynamics of real security markets. Fractal-like lattices correspond to finite graphs with vertices and edges, which are similar to fractals, and Sierpinski gasket is a well-known example of fractals. Fractional ordinal array entropy and fractional ordinal array complexity are introduced to analyze the complexity behaviors of financial signals. To deeper comprehend the fluctuation characteristics of the stochastic price evolution, the complexity analysis of random logarithmic returns and volatility are preformed, including power-law distribution, fractional sample entropy and fractional ordinal array complexity. For further verifying the rationality and validity of the developed stochastic price evolution, the actual security market dataset are also studied with the same statistical methods for comparison. The empirical results show that this stochastic price dynamics can reconstruct complexity behaviors of the actual security markets to some extent.

Flow field predictions for a slab delta wing at incidence

NASA Technical Reports Server (NTRS)

Conti, R. J.; Thomas, P. D.; Chou, Y. S.

1972-01-01

Theoretical results are presented for the structure of the hypersonic flow field of a blunt slab delta wing at moderately high angle of attack. Special attention is devoted to the interaction between the boundary layer and the inviscid entropy layer. The results are compared with experimental data. The three-dimensional inviscid flow is computed numerically by a marching finite difference method. Attention is concentrated on the windward side of the delta wing, where detailed comparisons are made with the data for shock shape and surface pressure distributions. Surface streamlines are generated, and used in the boundary layer analysis. The three-dimensional laminar boundary layer is computed numerically using a specially-developed technique based on small cross-flow in streamline coordinates. In the rear sections of the wing the boundary layer decreases drastically in the spanwise direction, so that it is still submerged in the entropy layer at the centerline, but surpasses it near the leading edge. Predicted heat transfer distributions are compared with experimental data.

Comparing subjective contours for Kanizsa squares and linear edge alignments ('New York Titanic' figures).

PubMed

Gillam, Barbara; Marlow, Phillip J

2014-01-01

One current view is that subjective contours may involve high-level detection of a salient shape with back propagation to early visual areas where small receptive fields allow for scrutiny of relevant details. This idea applies to Kanizsa-type figures. However, Gillam and Chan (2002 Psychological Science, 13, 279-282) using figures based on Gillam's graphic 'New York Titanic' (Gillam, 1997 Thresholds: Limits of perception. New York: Arts Magazine) showed that strong subjective contours can be seen along the linearly aligned edges of a set of shapes if occlusion cues of 'extrinsic edge' and 'entropy contrast' are strong. Here we compared ratings of the strength of subjective contours along linear alignments with those seen in Kanizsa figures. The strongest subjective contour for a single set of linearly aligned shapes was similar in strength to the edges of a Kanizsa square (controlling for support ratio) despite the lack of a salient region. The addition of a second set of linearly aligned inducers consistent with a common surface increased subjective-contour strength, as did having four rather than two 'pacmen' in the Kanizsa figure, indicating a role for surface support. We argue that linear subjective contours allow for the investigation of certain occlusion cues and the interactions between them that are not easily explored with Kanizsa figures.

Numerical investigation of rarefaction effects in the vicinity of a sharp leading edge

NASA Astrophysics Data System (ADS)

Pan, Shaowu; Gao, Zhenxun; Lee, Chunhian

2014-12-01

This paper presents a study of rarefaction effect on hypersonic flow over a sharp leading edge. Both continuum approach and kinetic method: a widely spread commercial Computational Fluid Dynamics-Navior-Stokes-Fourier (CFD-NSF) software - Fluent together with a direct simulation Monte Carlo (DSMC) code developed by the authors are employed for simulation of transition regime with Knudsen number ranging from 0.005 to 0.2. It is found that Fluent can predict the wall fluxes in the case of hypersonic argon flow over the sharp leading edge for the lowest Kn case (Kn = 0.005) in current paper while for other cases it also has a good agreement with DSMC except at the location near the sharp leading edge. Among all of the wall fluxes, it is found that coefficient of pressure is the most sensitive to rarefaction while heat transfer is the least one. A parameter based on translational nonequilibrium and a cut-off value of 0.34 is proposed for continuum breakdown in this paper. The structure of entropy and velocity profile in boundary layer is analyzed. Also, it is found that the ratio of heat transfer coefficient to skin friction coefficient remains uniform along the surface for the four cases in this paper.

Excitation-Power Dependence of the Near Band-Edge PL Spectra of CdMnTe with High Mn Concentrations

NASA Astrophysics Data System (ADS)

Hwang, Younghun; Um, Youngho; Park, Hyoyeol

2011-12-01

Temperature and excitation power dependences of photoluminescence (PL) measurements were studied for the CdMnTe crystal grown by the vertical Bridgman method. The near band-edge and intra-Mn2+ emissions were investigated as a function of temperature. The observed band-edge peak of the PL spectrum showed a clear blue-shift with decreasing temperature. However, the peak energy of the intra-Mn2+ transition did not decrease monotonically with changing temperature, as can be seen above 70 K. With increasing the excitation power, the intensity of the emission peak was increased.

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.

Thermodynamic properties of a liquid crystal carbosilane dendrimer

NASA Astrophysics Data System (ADS)

Samosudova, Ya. S.; Markin, A. V.; Smirnova, N. N.; Ogurtsov, T. G.; Boiko, N. I.; Shibaev, V. P.

2016-11-01

The temperature dependence of the heat capacity of a first-generation liquid crystal carbosilane dendrimer with methoxyphenyl benzoate end groups is studied for the first time in the region of 6-370 K by means of precision adiabatic vacuum calorimetry. Physical transformations are observed in this interval of temperatures, and their standard thermodynamic characteristics are determined and discussed. Standard thermodynamic functions C p ° ( T), H°( T) - H°(0), S°( T) - S°(0), and G°( T) - H°(0) are calculated from the obtained experimental data for the region of T → 0 to 370 K. The standard entropy of formation of the dendrimer in the partially crystalline state at T = 298.15 K is calculated, and the standard entropy of the hypothetic reaction of its synthesis at this temperature is estimated. The thermodynamic properties of the studied dendrimer are compared to those of second- and fourth-generation liquid crystal carbosilane dendrimers with the same end groups studied earlier.

Role of Entropy and Structural Parameters in the Spin State Transition of LaCoO3

NASA Astrophysics Data System (ADS)

Chakrabarti, Bismayan; Birol, Turan; Haule, Kristjan

The spin state transition in LaCoO3 has eluded description for decades despite concerted theoretical and experimental effort. In this study, we approach this problem using fully charge consistent Density Functional Theory + Dynamical Mean Field Theory (DFT+DMFT). We show, from first principles, that LaCoO3 cannot be described by a single, pure spin state at any temperature, but instead shows a gradual change in the population of higher spin multiples as temperature is increased. We explicitly elucidate the critical role of the lattice expansion and oxygen octahedral rotations in the spin state transition. We also show that the spin state transition and the metal-insulator transition in the compound occur at different temperatures. In addition, our results shed light on the importance of electronic entropy, which has so far been ignored in all first principles studies of this material.

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.

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

NASA Astrophysics Data System (ADS)

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

2017-10-01

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

Functional organization of mitotic microtubules. Physical chemistry of the in vivo equilibrium system.

PubMed Central

Inoué, S; Fuseler, J; Salmon, E D; Ellis, G W

1975-01-01

Equilibrium between mitotic microtubules and tubulin is analyzed, using birefringence of mitotic spindle to measure microtubule concentration in vivo. A newly designed temperature-controlled slide and miniature, thermostated hydrostatic pressure chamber permit rapid alteration of temperature and of pressure. Stress birefringence of the windows is minimized, and a system for rapid recording of compensation is incorporated, so that birefringence can be measured to 0.1 nm retardation every few seconds. Both temperature and pressure data yield thermodynamic values (delta H similar to 35 kcal/mol, delta S similar to 120 entropy units [eu], delta V similar to 400 ml/mol of subunit polymerized) consistent with the explanation that polymerization of tubulin is entropy driven and mediated by hydrophobic interactions. Kinetic data suggest pseudo-zero-order polymerization and depolymerization following rapid temperature shifts, and a pseudo-first-order depolymerization during anaphase at constant temperature. The equilibrium properties of the in vivo mitotic microtubules are compared with properties of isolated brain tubules. Images FIGURE 1 FIGURE 2 FIGURE 5 FIGURE 12 FIGURE 13 FIGURE 14 FIGURE 19 PMID:1139037

Isobaric yield ratio difference and Shannon information entropy

NASA Astrophysics Data System (ADS)

Ma, Chun-Wang; Wei, Hui-Ling; Wang, Shan-Shan; Ma, Yu-Gang; Wada, Ryoichi; Zhang, Yan-Li

2015-03-01

The Shannon information entropy theory is used to explain the recently proposed isobaric yield ratio difference (IBD) probe which aims to determine the nuclear symmetry energy. Theoretically, the difference between the Shannon uncertainties carried by isobars in two different reactions (ΔIn21), is found to be equivalent to the difference between the chemical potentials of protons and neutrons of the reactions [the IBD probe, IB- Δ(βμ)21, with β the reverse temperature]. From the viewpoints of Shannon information entropy, the physical meaning of the above chemical potential difference is interpreted by ΔIn21 as denoting the nuclear symmetry energy or density difference between neutrons and protons in reactions more concisely than from the statistical ablation-abrasion model.

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.

Gravitational surface Hamiltonian and entropy quantization

NASA Astrophysics Data System (ADS)

Bakshi, Ashish; Majhi, Bibhas Ranjan; Samanta, Saurav

2017-02-01

The surface Hamiltonian corresponding to the surface part of a gravitational action has xp structure where p is conjugate momentum of x. Moreover, it leads to TS on the horizon of a black hole. Here T and S are temperature and entropy of the horizon. Imposing the hermiticity condition we quantize this Hamiltonian. This leads to an equidistant spectrum of its eigenvalues. Using this we show that the entropy of the horizon is quantized. This analysis holds for any order of Lanczos-Lovelock gravity. For general relativity, the area spectrum is consistent with Bekenstein's observation. This provides a more robust confirmation of this earlier result as the calculation is based on the direct quantization of the Hamiltonian in the sense of usual quantum mechanics.

Entropy favours open colloidal lattices

NASA Astrophysics Data System (ADS)

Mao, Xiaoming; Chen, Qian; Granick, Steve

2013-03-01

Burgeoning experimental and simulation activity seeks to understand the existence of self-assembled colloidal structures that are not close-packed. Here we describe an analytical theory based on lattice dynamics and supported by experiments that reveals the fundamental role entropy can play in stabilizing open lattices. The entropy we consider is associated with the rotational and vibrational modes unique to colloids interacting through extended attractive patches. The theory makes predictions of the implied temperature, pressure and patch-size dependence of the phase diagram of open and close-packed structures. More generally, it provides guidance for the conditions at which targeted patchy colloidal assemblies in two and three dimensions are stable, thus overcoming the difficulty in exploring by experiment or simulation the full range of conceivable parameters.

Thermodynamics of Interaction between Some Cellulose Ethers and SDS by Titration Microcalorimetry.

PubMed

Singh; Nilsson

1999-05-01

The interaction between certain nonionic cellulose ethers (ethyl hydroxyethyl cellulose and hydroxypropyl methyl cellulose) and sodium dodecyl sulphate (SDS) has been investigated using isothermal titration microcalorimetry at temperatures between 25-50 degrees C. The observed heat flow curves have been interpreted in terms of a plausible mechanism of the interaction of the substituent groups with SDS monomers and clusters. The data have been related to changes occuring in the system at the macro- and microscopic levels with the addition of surfactants and with temperature. The process consists predominantly of polymer-surfactant interactions initially and surfactant-surfactant interactions at the later stages. A phenomenological model of the cooperative interaction (adsorption) process has been derived, and earlier published equilibrium binding data have been used to recover binding constants and Gibbs energy changes for this process. The adsorption enthalpies and entropies have been recovered along with the heat capacity change. The enthalpic cost of confining the nonpolar regions of the polymers in surfactant clusters is high, but the entropy gain from release of hydration shell water molecules as well as increased freedom of movement of these nonpolar regions in the clusters gives the process a strong entropic driving force. The process is entropy-driven initially and converts to being both enthalpy and entropy-driven at high SDS concentrations. An enthalpy-entropy compensation behavior is seen. Strongly negative heat capacity changes have been obtained resulting from the transfer of nonpolar groups from aqueous into nonpolar environments, as well as a reduction of conformational domains that the chains can populate. Changes in these two components cause the heat capacity change to become less negative at the higher binding levels. The system can be classified as exhibiting nonclassical hydrophobic binding at the later stages of binding. Copyright 1999 Academic Press.

CHANDRA and XMM-NEWTON observations of the bimodal PLANCK SZ-detected clustered CKG345.40-39.34 (A3716) with high and low entropy subcluster cores

DOE PAGES

Andrade-Santos, Felipe; Jones, Christine; Forman, William R.; ...

2015-04-22

Here, we present results from Chandra, XMM-Newton, and ROSAT observations of the Planck SZ-detected cluster A3716 (PLCKG345.40-39.34-G345). We show that G345 is, in fact, two subclusters separated on the sky by 400 kpc. We measure the subclusters' gas temperatures (~2–3 keV), total (~1–2 × 10 14more » $${{M}_{\\odot }}$$) and gas (~1–2 × 10 13 $${{M}_{\\odot }}$$) masses, gas mass fraction within r500, entropy profiles, and X-ray luminosities (~10 43 erg s -1). Using the gas density and temperature profiles for both subclusters, we show that there is good (0.8σ) agreement between the expected Sunyaev–Zel'dovich signal predicted from the X-ray data and that measured from the Planck mission, and better agreement within 0.6σ when we re-computed the Planck value assuming a two component cluster model, with relative amplitudes fixed based on the X-ray data. Dynamical analysis shows that the two galaxy subclusters are very likely ($$\\gt 97\\%$$ probability) gravitationally bound, and in the most likely scenario, the subclusters will undergo core passage in 500 ± 200 Myr. The northern subcluster is centrally peaked and has a low entropy core, while the southern subcluster has a high central entropy. Finally, the high central entropy in the southern subcluster can be explained either by the mergers of several groups, as suggested by the presence of five giant ellipticals or by active galactic nucleus energy injection, as suggested by the presence of a strong radio source in one of its massive elliptical galaxies, or by a combination of both processes.« less

Thermal expansion in FeCrCoNiGa high-entropy alloy from theory and experiment

NASA Astrophysics Data System (ADS)

Huang, Shuo; Vida, Ádám; Li, Wei; Molnár, Dávid; Kyun Kwon, Se; Holmström, Erik; Varga, Béla; Károly Varga, Lajos; Vitos, Levente

2017-06-01

First-principle alloy theory and key experimental techniques are applied to determine the thermal expansion of FeCrCoNiGa high-entropy alloy. The magnetic transition, observed at 649 K, is accompanied by a significant increase in the thermal expansion coefficient. The phase stability is analyzed as a function of temperature via the calculated free energies accounting for the structural, magnetic, electronic, vibrational and configurational contributions. The single- and polycrystal elastic modulus for the ferro- and paramagnetic states of the face-centered and body-centered cubic phases are presented. By combining the measured and theoretically predicted temperature-dependent lattice parameters, we reveal the structural and magnetic origin of the observed anomalous thermal expansion behavior.

Humidity-Induced Phase Transitions in Ion-Containing Block Copolymer Membranes

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

Park, Moon Jeong; Nedoma, Alisyn J.; Geissler, Phillip L.

2008-08-21

The phase behavior of ion-containing block copolymer membranes in equilibrium with humidified air is studied as a function of the relative humidity (RH) of the surrounding air, ion content of the copolymer, and temperature. Increasing RH at constant temperature results in both disorder-to-order and order-to-order transitions. In-situ small-angle neutron scattering experiments on the open block copolymer system, when combined with water uptake measurement, indicate that the disorder-to-order transition is driven by an increase in the partial molar entropy of the water molecules in the ordered phase relative to that in the disordered phase. This is in contrast to most systemsmore » wherein increasing entropy results in stabilization of the disordered phase.« less

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.

Element-resolved thermodynamics of magnetocaloric LaFe 13 – x Si x

DOE PAGES

Gruner, Markus E.; Keune, Werner; Cuenya, B. Roldan; ...

2015-02-04

By combination of two independent approaches, nuclear resonant inelastic x-ray scattering and first-principles calculations in the framework of density functional theory, we demonstrate significant changes in the element-resolved vibrational density of states across the first-order transition from the ferromagnetic low temperature to the paramagnetic high temperature phase of LaFe 13-xSi x. These changes originate from the itinerant electron metamagnetism associated with Fe and lead to a pronounced magneto-elastic softening despite the large volume decrease at the transition. As a result, the increase in lattice entropy associated with the Fe subsystem is significant and contributes cooperatively with the magnetic and electronicmore » entropy changes to the excellent magneto- and barocaloric properties.« less

Fpga based hardware synthesis for automatic segmentation of retinal blood vessels in diabetic retinopathy images.

PubMed

Sivakamasundari, J; Kavitha, G; Sujatha, C M; Ramakrishnan, S

2014-01-01

Diabetic Retinopathy (DR) is a disorder that affects the structure of retinal blood vessels due to long-standing diabetes mellitus. Real-Time mass screening system for DR is vital for timely diagnosis and periodic screening to prevent the patient from severe visual loss. Human retinal fundus images are widely used for an automated segmentation of blood vessel and diagnosis of various blood vessel disorders. In this work, an attempt has been made to perform hardware synthesis of Kirsch template based edge detection for segmentation of blood vessels. This method is implemented using LabVIEW software and is synthesized in field programmable gate array board to yield results in real-time application. The segmentation of blood vessels using Kirsch based edge detection is compared with other edge detection methods such as Sobel, Prewitt and Canny. The texture features such as energy, entropy, contrast, mean, homogeneity and structural feature namely ratio of vessel to vessel free area are obtained from the segmented images. The performance of segmentation is analysed in terms of sensitivity, specificity and accuracy. It is observed from the results that the Kirsch based edge detection technique segmented the edges of blood vessels better than other edge detection techniques. The ratio of vessel to vessel free area classified the normal and DR affected retinal images more significantly than other texture based features. FPGA based hardware synthesis of Kirsch edge detection method is able to differentiate normal and diseased images with high specificity (93%). This automated segmentation of retinal blood vessels system could be used in computer-assisted diagnosis for diabetic retinopathy screening in real-time application.

Entropy Calculations for a Supercooled Liquid Crystalline Blue Phase

ERIC Educational Resources Information Center

Singh, U.

2007-01-01

We observed, using polarized light microscopy, the supercooling of the blue phase (BPI) of cholesteryl proprionate and measured the corresponding liquid crystalline phase transition temperatures. From these temperatures and additional published data we have provided, for the benefit of undergraduate physics students, a nontraditional example…

Reciprocity in directed networks

NASA Astrophysics Data System (ADS)

Yin, Mei; Zhu, Lingjiong

2016-04-01

Reciprocity is an important characteristic of directed networks and has been widely used in the modeling of World Wide Web, email, social, and other complex networks. In this paper, we take a statistical physics point of view and study the limiting entropy and free energy densities from the microcanonical ensemble, the canonical ensemble, and the grand canonical ensemble whose sufficient statistics are given by edge and reciprocal densities. The sparse case is also studied for the grand canonical ensemble. Extensions to more general reciprocal models including reciprocal triangle and star densities will likewise be discussed.

Boundary-Layer Edge Conditions and Transition Reynolds Number Data for a Flight Test at Mach 20 (Reentry F)

NASA Technical Reports Server (NTRS)

Johnson, Charles B.; Stainback, P. Calvin; Wicker, Kathleen C.; Boney, Lillian R.

1972-01-01

A flight experiment, designated Reentry F, was conducted to measure heat-transfer rates for laminar, transitional, and turbulent boundary layers on a 5 deg half-angle cone 3.962 m (13 ft) long with a preflight nose radius of 2.54 mm (0.10 in.). Data were obtained over an altitude range from 36.58 to 18.29 km (120 000 to 60 000 ft) at a flight velocity of about 6.096 km/sec (20 000 ft/sec). The nominal values of the free-stream total enthalpy, sharp-cone Mach number, and the wall-to-total enthalpy ratio were 18 MJ/kg (8000 Btu/lb), 15, and 0.03, respectively. Calculated boundary-layer edge conditions that account for effects of the entropy layer and corresponding local transition Reynolds numbers are reported in the present paper. Fully developed turbulent flow occurred with essentially constant boundary-layer edge conditions near the sharp-cone values. Transition data were obtained with local edge Mach numbers ranging from about 5.55 to 15. Transition Reynolds numbers, based on local condition, were as high as 6.6 x 10(exp 7) with an edge Mach number of about 14.4 at an altitude of 24.38 km (80 000 ft). The transition could be correlated with previous flight data taken over a Mach number range from 3 to 12 in terms of parameters including the effects of local unit Reynolds number, boundary-layer wall-to-edge enthalpy ratio, and local Mach number.

Aerodynamic heating on AFE due to nonequilibrium flow with variable entropy at boundary layer edge

NASA Technical Reports Server (NTRS)

Ting, P. C.; Rochelle, W. C.; Bouslog, S. A.; Tam, L. T.; Scott, C. D.; Curry, D. M.

1991-01-01

A method of predicting the aerobrake aerothermodynamic environment on the NASA Aeroassist Flight Experiment (AFE) vehicle is described. Results of a three dimensional inviscid nonequilibrium solution are used as input to an axisymmetric nonequilibrium boundary layer program to predict AFE convective heating rates. Inviscid flow field properties are obtained from the Euler option of the Viscous Reacting Flow (VRFLO) code at the boundary layer edge. Heating rates on the AFE surface are generated with the Boundary Layer Integral Matrix Procedure (BLIMP) code for a partially catalytic surface composed of Reusable Surface Insulation (RSI) times. The 1864 kg AFE will fly an aerobraking trajectory, simulating return from geosynchronous Earth orbit, with a 75 km perigee and a 10 km/sec entry velocity. Results of this analysis will provide principal investigators and thermal analysts with aeroheating environments to perform experiment and thermal protection system design.

Limits on passivating defects in semiconductors: the case of Si edge dislocations.

PubMed

Chan, Tzu-Liang; West, D; Zhang, S B

2011-07-15

By minimizing the free energy while constraining dopant density, we derive a universal curve that relates the formation energy (E(form)) of doping and the efficiency of defect passivation in terms of segregation of dopants at defect sites. The universal curve takes the simple form of a Fermi-Dirac distribution. Our imposed constraint defines a chemical potential that assumes the role of "Fermi energy," which sets the thermodynamic limit on the E(form) required to overcome the effect of entropy such that dopant segregation at defects in semiconductors can occur. Using Si edge dislocation as an example, we show by first-principles calculations how to map the experimentally measurable passivation efficiency to our calculated E(form) by using the universal curve for typical n- and p-type substitutional dopants. We show that n-type dopants are ineffective. Among p-type dopants, B can satisfy the thermodynamic limit while improving electronic properties.

[Medicine at the "edge of chaos". Life, entropy and complexity].

PubMed

De Vito, Eduardo L

2016-01-01

The aim of this paper is to help physicians and health professionals, who constantly seek to improve their knowledge for the benefit of the ill, to incorporate new conceptual and methodological tools to understand the complexity inherent to the field of medicine. This article contains notions that are unfamiliar to these professionals and are intended to foster reflection and learning. It poses the need to define life from a thermodynamic point of view, linking it closely to complex systems, nonlinear dynamics and chaotic behavior, as well as to redefine conventional physiological control mechanisms based on the concept of homeostasis, and to travel the path that starts with the search for extraterrestrial life up to exposing medicine "near the edge of chaos". Complexity transcends the biological aspects; it includes a subjective and symbolic/social dimension. Viewing disease as a heterogeneous and multi-causal phenomenon can give rise to new approaches for the sick.

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.

An Investigation of Certain Thermodynamic Loses in Miniature Cryocoolers

DTIC Science & Technology

2006-03-06

temperature at a particular point is the same from one cycle to the next. Over a cycle there is no change in internal energy. The net heat flow out must...looking at the loss of exergy in terms of entropy creation. The Gouy-Stodola (ref. 7) theorem states that the loss of exergy and hence work dissipated is...the Gouy-Stodola theorem (ref. 7) already referred to above. This states that the loss of exergy and hence lost work associated with any entropy

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

Burke, K.; Smith, J. C.; Grabowski, P. E.

Universal exact conditions guided the construction of most ground-state density functional approximations in use today. Here, we derive the relation between the entropy and Mermin free energy density functionals for thermal density functional theory. Both the entropy and sum of kinetic and electron-electron repulsion functionals are shown to be monotonically increasing with temperature, while the Mermin functional is concave downwards. Analogous relations are found for both exchange and correlation. The importance of these conditions is illustrated in two extremes: the Hubbard dimer and the uniform gas.

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.

Solubility and dissolution thermodynamics of tetranitroglycoluril in organic solvents at 295-318 K

NASA Astrophysics Data System (ADS)

Zheng, Zhihua; Wang, Jianlong; Hu, Zhiyan; Du, Hongbin

2017-08-01

The solubility data of tetranitroglycoluril in acetone, methanol, ethanol, ethyl acetate, nitromethane and chloroform at temperatures ranging from 295-318 K were measured by gravimetric method. The solubility data of tetranitroglycoluril were fitted with Apelblat semiempirical equation. The dissolution enthalpy, entropy and Gibbs energy of tetranitroglycoluril were calculated using the Van't Hoff and Gibbs equations. The results showed that the Apelblat semiempirical equation was significantly correlated with solubility data. The dissolving process was endothermic, entropy-driven, and nonspontaneous.

Magnetic properties of graphene quantum dots

NASA Astrophysics Data System (ADS)

Espinosa-Ortega, T.; Luk'yanchuk, I. A.; Rubo, Y. G.

2013-05-01

Using the tight-binding approximation we calculated the diamagnetic susceptibility of graphene quantum dots (GQDs) of different geometrical shapes and characteristic sizes of 2-10 nm, when the magnetic properties are governed by the electron edge states. Two types of edge states can be discerned: the zero-energy states (ZESs), located exactly at the zero-energy Dirac point, and the dispersed edge states (DESs), with the energy close but not exactly equal to zero. DESs are responsible for a temperature-independent diamagnetic response, while ZESs provide a temperature-dependent spin paramagnetism. Hexagonal, circular, and randomly shaped GQDs contain mainly DESs, and, as a result, they are diamagnetic. The edge states of the triangular GQDs are of ZES type. These dots reveal the crossover between spin paramagnetism, dominating for small dots and at low temperatures, and orbital diamagnetism, dominating for large dots and at high temperatures.

DAVs: Red Edge and Outbursts

NASA Astrophysics Data System (ADS)

Luan, Jing

2018-04-01

As established by ground based surveys, white dwarfs with hydrogen atmospheres pulsate as they cool across the temperature range, 12500K< Teff < 10800K . Known as DAVs or ZZ Ceti stars, their oscillations are attributed to overstable g-modes excited by convective driving. The effective temperature at the blue edge of the instability strip is slightly lower than that at which a surface convection zone appears. The temperature at the red edge is a two-decade old puzzle. Recently, Kepler discovered a number of cool DAVs exhibiting sporadic outbursts separated by days, each lasting several hours, and releasing \\sim 10^{33}-10^{34} {erg}. We provide quantitative explanations for both the red edge and the outbursts. The minimal frequency for overstable modes rises abruptly near the red edge. Although high frequency overstable modes exist below the red edge, their photometric amplitudes are generally too small to be detected by ground based observations. Nevertheless, these overstable parent modes can manifest themselves through nonlinear mode couplings to damped daughter modes which generate limit cycles giving rise to photometric outbursts.

Conformational Entropy from Slowly Relaxing Local Structure Analysis of 15N-H Relaxation in Proteins: Application to Pheromone Binding to MUP-I in the 283-308 K Temperature Range.

PubMed

Žídek, Lukáš; Meirovitch, Eva

2017-09-21

The slowly relaxing local structure (SRLS) approach is applied to 15 N-H relaxation from the major urinary protein I (MUP-I), and its complex with pheromone 2-sec-butyl-4,5-dihydrothiazol. The objective is to elucidate dynamics, and binding-induced changes in conformational entropy. Experimental data acquired previously in the 283-308 K temperature range are used. The N-H bond is found to reorient globally with correlation time, τ 1,0 , and locally with correlation time, τ 2,0 , where τ 1,0 ≫ τ 2,0 . The local motion is restricted by the potential u = -c 0 2 D 00 2 , where D 00 2 is the Wigner rotation matrix element for L = 2, K = 0, and c 0 2 evaluates the strength of the potential. u yields straightforwardly the order parameter, ⟨D 00 2 ⟩, and the conformational entropy, S k , both given by P eq = exp(-u). The deviation of the local ordering/local diffusion axis from the N-H bond, given by the angle β, is also determined. We find that c 0 2 ≅ 18 ± 4 and τ 2,0 = 0-170 ps for ligand-free MUP-I, whereas c 0 2 ≅ 15 ± 4 and τ 2,0 = 20-270 ps for ligand-bound MUP-I. β is in the 0-10° range. c 0 2 and τ 2,0 decrease, whereas β increases, when the temperature is increased from 283 to 308 K. Thus, SRLS provides physically well-defined structure-related (c 0 2 and ⟨D 00 2 ⟩), motion-related (τ 2,0 ), geometry-related (β), and binding-related (S k ) local parameters, and their temperature-dependences. Intriguingly, upon pheromone binding the conformational entropy of MUP-I decreases at high temperature and increases at low temperature. The very same experimental data were analyzed previously with the model-free (MF) method which yielded "global" (in this context, "relating to the entire 283-308 K range") amplitude (S 2 ) and rate (τ e ) of the local motion, and a phenomenological exchange term (R ex ). S 2 is found to decrease (implying implicitly "global" increase in S k ) upon pheromone binding.

Critical weight statistics of the random energy model and of the directed polymer on the Cayley tree

NASA Astrophysics Data System (ADS)

Monthus, Cécile; Garel, Thomas

2007-05-01

We consider the critical point of two mean-field disordered models: (i) the random energy model (REM), introduced by Derrida as a mean-field spin-glass model of N spins and (ii) the directed polymer of length N on a Cayley Tree (DPCT) with random bond energies. Both models are known to exhibit a freezing transition between a high-temperature phase where the entropy is extensive and a low-temperature phase of finite entropy, where the weight statistics coincides with the weight statistics of Lévy sums with index μ=T/Tc<1 . In this paper, we study the weight statistics at criticality via the entropy S=-∑wilnwi and the generalized moments Yk=∑wik , where the wi are the Boltzmann weights of the 2N configurations. In the REM, we find that the critical weight statistics is governed by the finite-size exponent ν=2 : the entropy scales as Smacr N(Tc)˜N1/2 , the typical values elnYk¯ decay as N-k/2 , and the disorder-averaged values Yk¯ are governed by rare events and decay as N-1/2 for any k>1 . For the DPCT, we find that the entropy scales similarly as Smacr N(Tc)˜N1/2 , whereas another exponent ν'=1 governs the Yk statistics: the typical values elnYk¯ decay as N-k , and the disorder-averaged values Yk¯ decay as N-1 for any k>1 . As a consequence, the asymptotic probability distribution π¯N=∞(q) of the overlap q , in addition to the delta function δ(q) , which bears the whole normalization, contains an isolated point at q=1 , as a memory of the delta peak (1-T/Tc)δ(q-1) of the low-temperature phase T

The Nasal Geometry of the Reindeer Gives Energy-Efficient Respiration

NASA Astrophysics Data System (ADS)

Magnanelli, Elisa; Wilhelmsen, Øivind; Acquarone, Mario; Folkow, Lars P.; Kjelstrup, Signe

2017-01-01

Reindeer in the arctic region live under very harsh conditions and may face temperatures below 233 K. Therefore, efficient conservation of body heat and water is important for their survival. Alongside their insulating fur, the reindeer nasal mechanism for heat and mass exchange during respiration plays a fundamental role. We present a dynamic model to describe the heat and mass transport that takes place inside the reindeer nose, where we account for the complicated geometrical structure of the subsystems that are part of the nose. The model correctly captures the trend in experimental data for the temperature, heat and water recovery in the reindeer nose during respiration. As a reference case, we model a nose with a simple cylindrical-like geometry, where the total volume and contact area are the same as those determined in the reindeer nose. A comparison of the reindeer nose with the reference case shows that the nose geometry has a large influence on the velocity, temperature and water content of the air inside the nose. For all investigated cases, we find that the total entropy production during a breathing cycle is lower for the reindeer nose than for the reference case. The same trend is observed for the total energy consumption. The reduction in the total entropy production caused by the complicated geometry is higher (up to -20 %) at more extreme ambient conditions, when energy efficiency is presumably more important for the maintenance of energy balance in the animal. In the literature, a hypothesis has been proposed, which states that the most energy-efficient design of a system is characterized by equipartition of the entropy production. In agreement with this hypothesis, we find that the local entropy production during a breathing cycle is significantly more uniform for the reindeer nose than for the reference case. This suggests that natural selection has favored designs that give uniform entropy production when energy efficiency is an issue. Animals living in the harsh arctic climate, such as the reindeer, can therefore serve as inspiration for a novel industrial design with increased efficiency.

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.

Validity of the Stokes-Einstein relation in liquids: simple rules from the excess entropy.

PubMed

Pasturel, A; Jakse, N

2016-12-07

It is becoming common practice to consider that the Stokes-Einstein relation D/T~ η -1 usually works for liquids above their melting temperatures although there is also experimental evidence for its failure. Here we investigate numerically this commonly-invoked assumption for simple liquid metals as well as for their liquid alloys. Using ab initio molecular dynamics simulations we show how entropy scaling relationships developed by Rosenfeld can be used to predict the conditions for the validity of the Stokes-Einstein relation in the liquid phase. Specifically, we demonstrate the Stokes-Einstein relation may break down in the liquid phase of some liquid alloys mainly due to the presence of local structural ordering as evidenced in their partial two-body excess entropies. Our findings shed new light on the understanding of transport properties of liquid materials and will trigger more experimental and theoretical studies since excess entropy and its two-body approximation are readily obtainable from standard experiments and simulations.

Economics and Maximum Entropy Production

NASA Astrophysics Data System (ADS)

Lorenz, R. D.

2003-04-01

Price differentials, sales volume and profit can be seen as analogues of temperature difference, heat flow and work or entropy production in the climate system. One aspect in which economic systems exhibit more clarity than the climate is that the empirical and/or statistical mechanical tendency for systems to seek a maximum in production is very evident in economics, in that the profit motive is very clear. Noting the common link between 1/f noise, power laws and Self-Organized Criticality with Maximum Entropy Production, the power law fluctuations in security and commodity prices is not inconsistent with the analogy. There is an additional thermodynamic analogy, in that scarcity is valued. A commodity concentrated among a few traders is valued highly by the many who do not have it. The market therefore encourages via prices the spreading of those goods among a wider group, just as heat tends to diffuse, increasing entropy. I explore some empirical price-volume relationships of metals and meteorites in this context.

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.

Thermal expansion anomaly regulated by entropy.

PubMed

Liu, Zi-Kui; Wang, Yi; Shang, ShunLi

2014-11-13

Thermal expansion, defined as the temperature dependence of volume under constant pressure, is a common phenomenon in nature and originates from anharmonic lattice dynamics. However, it has been poorly understood how thermal expansion can show anomalies such as colossal positive, zero, or negative thermal expansion (CPTE, ZTE, or NTE), especially in quantitative terms. Here we show that changes in configurational entropy due to metastable micro(scopic)states can lead to quantitative prediction of these anomalies. We integrate the Maxwell relation, statistic mechanics, and first-principles calculations to demonstrate that when the entropy is increased by pressure, NTE occurs such as in Invar alloy (Fe3Pt, for example), silicon, ice, and water, and when the entropy is decreased dramatically by pressure, CPTE is expected such as in anti-Invar cerium, ice and water. Our findings provide a theoretic framework to understand and predict a broad range of anomalies in nature in addition to thermal expansion, which may include gigantic electrocaloric and electromechanical responses, anomalously reduced thermal conductivity, and spin distributions.

Entropy Flow Through Near-Critical Quantum Junctions

NASA Astrophysics Data System (ADS)

Friedan, Daniel

2017-05-01

This is the continuation of Friedan (J Stat Phys, 2017. doi: 10.1007/s10955-017-1752-8). Elementary formulas are derived for the flow of entropy through a circuit junction in a near-critical quantum circuit close to equilibrium, based on the structure of the energy-momentum tensor at the junction. The entropic admittance of a near-critical junction in a bulk-critical circuit is expressed in terms of commutators of the chiral entropy currents. The entropic admittance at low frequency, divided by the frequency, gives the change of the junction entropy with temperature—the entropic "capacitance". As an example, and as a check on the formalism, the entropic admittance is calculated explicitly for junctions in bulk-critical quantum Ising circuits (free fermions, massless in the bulk), in terms of the reflection matrix of the junction. The half-bit of information capacity per end of critical Ising wire is re-derived by integrating the entropic "capacitance" with respect to temperature, from T=0 to T=∞.

Role of neutrons and protons in entropy, spin cut off parameters, and moments of inertia

NASA Astrophysics Data System (ADS)

Razavi, R.

2013-07-01

The nuclear level densities, spin cut off parameters, and entropies have been extracted in 116-119Sn and 162,163Dy nuclei using superconducting theory, which includes nuclear pairing interaction. The results agree well with the recent data obtained from experimental level densities by the Oslo group for these nuclei. Also, the entropy excess ratio proposed by Razavi [R. Razavi, A.N. Behkami, S. Mohammadi, and M. Gholami, Phys. Rev. CPRVCAN0556-281310.1103/PhysRevC.86.047303 86, 047303 (2012)] for a proton and neutron as a function of nuclear temperature have been evaluated and are compared with the spin cut off excess ratio. The role of the neutron (proton) system is well determined by the entropy excess ratio as well as the spin cut off excess ratio. The moment of inertia for even-odd and even-even nuclei are also compared. The moment of inertia carried by a single hole is smaller than the single particle moment of inertia.

Thermal Expansion Anomaly Regulated by Entropy

NASA Astrophysics Data System (ADS)

Liu, Zi-Kui; Wang, Yi; Shang, Shunli

2014-11-01

Thermal expansion, defined as the temperature dependence of volume under constant pressure, is a common phenomenon in nature and originates from anharmonic lattice dynamics. However, it has been poorly understood how thermal expansion can show anomalies such as colossal positive, zero, or negative thermal expansion (CPTE, ZTE, or NTE), especially in quantitative terms. Here we show that changes in configurational entropy due to metastable micro(scopic)states can lead to quantitative prediction of these anomalies. We integrate the Maxwell relation, statistic mechanics, and first-principles calculations to demonstrate that when the entropy is increased by pressure, NTE occurs such as in Invar alloy (Fe3Pt, for example), silicon, ice, and water, and when the entropy is decreased dramatically by pressure, CPTE is expected such as in anti-Invar cerium, ice and water. Our findings provide a theoretic framework to understand and predict a broad range of anomalies in nature in addition to thermal expansion, which may include gigantic electrocaloric and electromechanical responses, anomalously reduced thermal conductivity, and spin distributions.

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.

Excess entropy scaling for the segmental and global dynamics of polyethylene melts.

PubMed

Voyiatzis, Evangelos; Müller-Plathe, Florian; Böhm, Michael C

2014-11-28

The range of validity of the Rosenfeld and Dzugutov excess entropy scaling laws is analyzed for unentangled linear polyethylene chains. We consider two segmental dynamical quantities, i.e. the bond and the torsional relaxation times, and two global ones, i.e. the chain diffusion coefficient and the viscosity. The excess entropy is approximated by either a series expansion of the entropy in terms of the pair correlation function or by an equation of state for polymers developed in the context of the self associating fluid theory. For the whole range of temperatures and chain lengths considered, the two estimates of the excess entropy are linearly correlated. The scaled bond and torsional relaxation times fall into a master curve irrespective of the chain length and the employed scaling scheme. Both quantities depend non-linearly on the excess entropy. For a fixed chain length, the reduced diffusion coefficient and viscosity scale linearly with the excess entropy. An empirical reduction to a chain length-independent master curve is accessible for both dynamic quantities. The Dzugutov scheme predicts an increased value of the scaled diffusion coefficient with increasing chain length which contrasts physical expectations. The origin of this trend can be traced back to the density dependence of the scaling factors. This finding has not been observed previously for Lennard-Jones chain systems (Macromolecules, 2013, 46, 8710-8723). Thus, it limits the applicability of the Dzugutov approach to polymers. In connection with diffusion coefficients and viscosities, the Rosenfeld scaling law appears to be of higher quality than the Dzugutov approach. An empirical excess entropy scaling is also proposed which leads to a chain length-independent correlation. It is expected to be valid for polymers in the Rouse regime.

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

Miller, David L.; Schoof, Justin C.; Hobbs, Michael L.

This report presents plots of specific heat, enthalpy, entropy, and Gibbs free energy for 1439 species in the JCZS2i database. Included in this set of species are 496 condensed-phase species and 943 gas-phase species. The gas phase species contain 80 anions and 112 cations for a total of 192 ions. The JCZS2i database is used in conjunction with the TIGER thermochemical code to predict thermodynamic states from ambient conditions to high temperatures and pressures. Predictions from the TIGER code using the JCZS2i database can be used in shock physics codes where temperatures may be as high as 20,000 K andmore » ions may be present. Such high temperatures were not considered in the original JCZS database, and extrapolations made for these temperatures were unrealistic. For example, specific heat would sometimes go negative at high temperatures which fails the definition of specific heat. The JCZS2i database is a new version of the JCZS database that is being created to address these inaccuracies. The purpose of the current report is to visualize the high temperature extrapolations to insure that the specific heat, enthalpy, entropy, and Gibbs free energy predictions are reasonable up to 20,000 K.« less

Multiplexed fiber optic temperature-sensing system

NASA Astrophysics Data System (ADS)

Wang, Anbo; Wang, George Z.; Murphy, Kent A.; Miller, Mark S.; Claus, Richard O.

1993-03-01

A multiplexed temperature sensing system is constructed by cascading three temperature sensors along one multimode fiber such that each individual sensor responds to its local temperature disturbance. The sensing element of each sensor is a dielectric edge filter with a specific cutoff wavelength. White light serves as the light source. The performance of this sensor is based on the temperature dependence of the reflection or transmission spectrum of each filter. The reflected or transmitted light from the filter is then sent to two dielectric bandpass filters, which are selected for each particular edge filter and referred to as the sensing and reference filters, respectively. A photometer is placed behind each bandpass filter. The ratio of the sensing filter power to the reference filter power is a function of temperature. Since the cutoff wavelengths of these edge filters (sensors) along the fiber are well separated, the multiplexed signals are divided by different pairs of bandpass filters. In the corresponding experiments, three edge filters were cascaded and 100/104 micrometers graded index fibers were used. A resolution of each temperature sensor was determined to be +/- 0.2 degree(s)C over the temperature range of 30 degree(s)C to 100 degree(s)C.

Thermodynamic properties of zeolites: low-temperature heat capacities and thermodynamic functions for phillipsite and clinoptilolite. Estimates of the thermochemical properties of zeolitic water at low temperature.

USGS Publications Warehouse

Hemingway, B.S.; Robie, R.A.

1984-01-01

Measured heat capacities between 15 and 305 K and calculated heat capacities, entropies, enthalpy functions and Gibbs energy functions are reported and analysed for phillipsite and clinoptilolite. - J.A.Z.

Numerical study of the directed polymer in a 1 + 3 dimensional random medium

NASA Astrophysics Data System (ADS)

Monthus, C.; Garel, T.

2006-09-01

The directed polymer in a 1+3 dimensional random medium is known to present a disorder-induced phase transition. For a polymer of length L, the high temperature phase is characterized by a diffusive behavior for the end-point displacement R2 ˜L and by free-energy fluctuations of order ΔF(L) ˜O(1). The low-temperature phase is characterized by an anomalous wandering exponent R2/L ˜Lω and by free-energy fluctuations of order ΔF(L) ˜Lω where ω˜0.18. In this paper, we first study the scaling behavior of various properties to localize the critical temperature Tc. Our results concerning R2/L and ΔF(L) point towards 0.76 < Tc ≤T2=0.79, so our conclusion is that Tc is equal or very close to the upper bound T2 derived by Derrida and coworkers (T2 corresponds to the temperature above which the ratio bar{Z_L^2}/(bar{Z_L})^2 remains finite as L ↦ ∞). We then present histograms for the free-energy, energy and entropy over disorder samples. For T ≫Tc, the free-energy distribution is found to be Gaussian. For T ≪Tc, the free-energy distribution coincides with the ground state energy distribution, in agreement with the zero-temperature fixed point picture. Moreover the entropy fluctuations are of order ΔS ˜L1/2 and follow a Gaussian distribution, in agreement with the droplet predictions, where the free-energy term ΔF ˜Lω is a near cancellation of energy and entropy contributions of order L1/2.

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.

Adsorption of Organic Molecules to van der Waals Materials: Comparison of Fluorographene and Fluorographite with Graphene and Graphite

PubMed Central

2017-01-01

Understanding strength and nature of noncovalent binding to surfaces imposes significant challenge both for computations and experiments. We explored the adsorption of five small nonpolar organic molecules (acetone, acetonitrile, dichloromethane, ethanol, ethyl acetate) to fluorographene and fluorographite using inverse gas chromatography and theoretical calculations, providing new insights into the strength and nature of adsorption of small organic molecules on these surfaces. The measured adsorption enthalpies on fluorographite range from −7 to −13 kcal/mol and are by 1–2 kcal/mol lower than those measured on graphene/graphite, which indicates higher affinity of organic adsorbates to fluorographene than to graphene. The dispersion-corrected functionals performed well, and the nonlocal vdW DFT functionals (particularly optB86b-vdW) achieved the best agreement with the experimental data. Computations show that the adsorption enthalpies are controlled by the interaction energy, which is dominated by London dispersion forces (∼70%). The calculations also show that bonding to structural features, like edges and steps, as well as defects does not significantly increase the adsorption enthalpies, which explains a low sensitivity of measured adsorption enthalpies to coverage. The adopted Langmuir model for fitting experimental data enabled determination of adsorption entropies. The adsorption on the fluorographene/fluorographite surface resulted in an entropy loss equal to approximately 40% of the gas phase entropy. PMID:28145699

Communication: Hydrogen bonding interactions in water-alcohol mixtures from X-ray absorption spectroscopy

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

Lam, Royce K.; Smith, Jacob W.; Saykally, Richard J., E-mail: saykally@berkeley.edu

While methanol and ethanol are macroscopically miscible with water, their mixtures exhibit negative excess entropies of mixing. Despite considerable effort in both experiment and theory, there remains significant disagreement regarding the origin of this effect. Different models for the liquid mixture structure have been proposed to address this behavior, including the enhancement of the water hydrogen bonding network around the alcohol hydrophobic groups and microscopic immiscibility or clustering. We have investigated mixtures of methanol, ethanol, and isopropanol with water by liquid microjet X-ray absorption spectroscopy on the oxygen K-edge, an atom-specific probe providing details of both inter- and intra-molecular structure.more » The measured spectra evidence a significant enhancement of hydrogen bonding originating from the methanol and ethanol hydroxyl groups upon the addition of water. These additional hydrogen bonding interactions would strengthen the liquid-liquid interactions, resulting in additional ordering in the liquid structures and leading to a reduction in entropy and a negative enthalpy of mixing, consistent with existing thermodynamic data. In contrast, the spectra of the isopropanol-water mixtures exhibit an increase in the number of broken alcohol hydrogen bonds for mixtures containing up to 0.5 water mole fraction, an observation consistent with existing enthalpy of mixing data, suggesting that the measured negative excess entropy is a result of clustering or micro-immiscibility.« less

Electrical and morphological properties of magnetocaloric nano ZnNi ferrite

NASA Astrophysics Data System (ADS)

Hemeda, O. M.; Mostafa, Nasser Y.; Abd Elkader, Omar H.; Hemeda, D. M.; Tawfik, A.; Mostafa, M.

2015-11-01

A series of Zn1-xNixFe2O4 nano ferrite (with x=0, 0.2, 0.4, 0.6, 0.8, and 1) compositions were synthesized using the combustion technique. The powder samples were characterized by XRD. The X-ray analysis showed that the samples were single phase spinel cubic structure. The AC resistivity decreases by increasing the frequency from 1 kHz to 10 kHz. As the frequency of the applied field increases the hopping of charge carrier also increase, thereby decreasing the resistivity. A shift in dielectric maximum is observed toward higher temperature with increasing the Ni content from 536 K to 560 K at 1 kHz. The HRTEM (high resolution TEM) images of four compositions have lattice spacing which confirms the crystalline nature of the samples. The surface morphology SEM of the sample consists of some grains with relatively homogenies distribution with an average size varying from 0.85 to 0.92 μm. The values for entropy change in this work are still small but are significally higher than the values that have been reported for iron oxide nanoparticle. The magnetic entropy change was calculated from measurements of M (H, T) where H is the magnetic field and T is the temperature. The maximum value of entropy change (ΔS) obtained near Curie temperature which makes these material candidates for magnetocaloric applications.

Isentropic Analysis of Convective Motions

NASA Technical Reports Server (NTRS)

Pauluis, Olivier M.; Mrowiec, Agnieszka A.

2013-01-01

This paper analyzes the convective mass transport by sorting air parcels in terms of their equivalent potential temperature to determine an isentropic streamfunction. By averaging the vertical mass flux at a constant value of the equivalent potential temperature, one can compute an isentropic mass transport that filters out reversible oscillatory motions such as gravity waves. This novel approach emphasizes the fact that the vertical energy and entropy transports by convection are due to the combination of ascending air parcels with high energy and entropy and subsiding air parcels with lower energy and entropy. Such conditional averaging can be extended to other dynamic and thermodynamic variables such as vertical velocity, temperature, or relative humidity to obtain a comprehensive description of convective motions. It is also shown how this approach can be used to determine the mean diabatic tendencies from the three-dimensional dynamic and thermodynamic fields. A two-stream approximation that partitions the isentropic circulation into a mean updraft and a mean downdraft is also introduced. This offers a straightforward way to identify the mean properties of rising and subsiding air parcels. The results from the two-stream approximation are compared with two other definitions of the cloud mass flux. It is argued that the isentropic analysis offers a robust definition of the convective mass transport that is not tainted by the need to arbitrarily distinguish between convection and its environment, and that separates the irreversible convective overturning fromoscillations associated with gravity waves.

Turbine Airfoil With CMC Leading-Edge Concept Tested Under Simulated Gas Turbine Conditions

NASA Technical Reports Server (NTRS)

Robinson, R. Craig; Hatton, Kenneth S.

2000-01-01

Silicon-based ceramics have been proposed as component materials for gas turbine engine hot-sections. When the Navy s Harrier fighter experienced engine (Pegasus F402) failure because of leading-edge durability problems on the second-stage high-pressure turbine vane, the Office of Naval Research came to the NASA Glenn Research Center at Lewis Field for test support in evaluating a concept for eliminating the vane-edge degradation. The High Pressure Burner Rig (HPBR) was selected for testing since it could provide temperature, pressure, velocity, and combustion gas compositions that closely simulate the engine environment. The study focused on equipping the stationary metal airfoil (Pegasus F402) with a ceramic matrix composite (CMC) leading-edge insert and evaluating the feasibility and benefits of such a configuration. The test exposed the component, with and without the CMC insert, to the harsh engine environment in an unloaded condition, with cooling to provide temperature relief to the metal blade underneath. The insert was made using an AlliedSignal Composites, Inc., enhanced HiNicalon (Nippon Carbon Co. LTD., Yokohama, Japan) fiber-reinforced silicon carbide composite (SiC/SiC CMC) material fabricated via chemical vapor infiltration. This insert was 45-mils thick and occupied a recessed area in the leading edge and shroud of the vane. It was designed to be free floating with an end cap design. The HPBR tests provided a comparative evaluation of the temperature response and leading-edge durability and included cycling the airfoils between simulated idle, lift, and cruise flight conditions. In addition, the airfoils were aircooled, uniquely instrumented, and exposed to the exact set of internal and external conditions, which included gas temperatures in excess of 1370 C (2500 F). In addition to documenting the temperature response of the metal vane for comparison with the CMC, a demonstration of improved leading-edge durability was a primary goal. First, the metal vane was tested for a total of 150 cycles. Both the leading edge and trailing edge of the blade exhibited fatigue cracking and burn-through similar to the failures experienced in service by the F402 engine. Next, an airfoil, fitted with the ceramic leading edge insert, was exposed for 200 cycles. The temperature response of those HPBR cycles indicated a reduced internal metal temperature, by as much as 600 F at the midspan location for the same surface temperature (2100 F). After testing, the composite insert appeared intact, with no signs of failure on either the vane s leading or trailing edge. Only a slight oxide scale, as would be expected, was noted on the insert. Overall, the CMC insert performed similarly to a thick thermal barrier coating. With a small air gap between the metal and the SiC/SiC leading edge, heat transfer from the CMC to the metal alloy was low, effectively lowering the temperatures. The insert's performance has proven that an uncooled CMC can be engineered and designed to withstand the thermal up-shock experienced during the severe lift conditions in the Pegasus engine. The design of the leading-edge insert, which minimized thermal stresses in the SiC/SiC CMC, showed that the CMC/metal assembly can be engineered to be a functioning component.

Experimental And Numerical Study Of CMC Leading Edges In Hypersonic Flows

NASA Astrophysics Data System (ADS)

Kuhn, Markus; Esser, Burkard; Gulhan, Ali; Dalenbring, Mats; Cavagna, Luca

2011-05-01

Future transportation concepts aim at high supersonic or hypersonic speeds, where the formerly sharp boundaries between aeronautic and aerospace applications become blurred. One of the major issues involved to high speed flight are extremely high aerothermal loads, which especially appear at the leading edges of the plane’s wings and at sharp edged air intake components of the propulsion system. As classical materials like metals or simple ceramics would thermally and structurally fail here, new materials have to be applied. In this context, lightweight ceramic matrix composites (CMC) seem to be prospective candidates as they are high-temperature resistant and offer low thermal expansion along with high specific strength at elevated temperature levels. A generic leading edge model with a ceramic wing assembly with a sweep back angle of 53° was designed, which allowed for easy leading edge sample integration of different CMC materials. The samples consisted of the materials C/C-SiC (non-oxide), OXIPOL and WHIPOX (both oxide) with a nose radius of 2 mm. In addition, a sharp edged C/C-SiC sample was prepared to investigate the nose radius influence. Overall, 13 thermocouples were installed inside the entire model to measure the temperature evolution at specific locations, whereby 5 thermocouples were placed inside the leading edge sample itself. In addition, non-intrusive techniques were applied for surface temperature measurements: An infrared camera was used to measure the surface temperature distribution and at specific spots, the surface temperature was also measured by pyrometers. Following, the model was investigated in DLR’s arc-heated facility L3K at a total enthalpy of 8.5 MJ/kg, Mach number of 7.8, different angles of attack and varying wing inclination angles. These experiments provide a sound basis for the simulation of aerothermally loaded CMC leading edge structures. Such fluid-structure coupled approaches have been performed by FOI, basing on a modal approach for the conduction model. Results show, that the temperature profiles are correctly depicted dependent on the model’s angle of attack.

Dual reactor for in situ/operando fluorescent mode XAS studies of sample containing low-concentration 3d or 5d metal elements

NASA Astrophysics Data System (ADS)

Nguyen, Luan; Tang, Yu; Li, Yuting; Zhang, Xiaoyan; Wang, Ding; Tao, Franklin Feng

2018-05-01

Transition metal elements are the most important elements of heterogeneous catalysts used for chemical and energy transformations. Many of these catalysts are active at a temperature higher than 400 °C. For a catalyst containing a 3d or 5d metal element with a low concentration, typically their released fluorescence upon the K-edge or L-edge adsorption of X-rays is collected for the analysis of chemical and coordination environments of these elements. However, it is challenging to perform in situ/operando X-ray absorption spectroscopy (XAS) studies of elements of low-energy absorption edges at a low concentration in a catalyst during catalysis at a temperature higher than about 450 °C. Here a unique reaction system consisting two reactors, called a dual reactor system, was designed for performing in situ or operando XAS studies of these elements of low-energy absorption edges in a catalyst at a low concentration during catalysis at a temperature higher than 450 °C in a fluorescent mode. This dual-reactor system contains a quartz reactor for preforming high-temperature catalysis up to 950 °C and a Kapton reactor remaining at a temperature up to 450 °C for collecting data in the same gas of catalysis. With this dual reactor, chemical and coordination environments of low-concentration metal elements with low-energy absorption edges such as the K-edge of 3d metals including Ti, V, Cr, Mn, Fe, Co, Ni, and Cu and L edge of 5d metals including W, Re, Os, Ir, Pt, and Au can be examined through first performing catalysis at a temperature higher than 450 °C in the quartz reactor and then immediately flipping the catalyst in the same gas flow to the Kapton reactor remained up to 450 °C to collect data. The capability of this dual reactor was demonstrated by tracking the Mn K-edge of the MnOx/Na2WO4 catalyst during activation in the temperature range of 300-900 °C and catalysis at 850 °C.

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.

Quantum gravity effects on scalar particle tunneling from rotating BTZ black hole

NASA Astrophysics Data System (ADS)

Meitei, I. Ablu; Singh, T. Ibungochouba; Devi, S. Gayatri; Devi, N. Premeshwari; Singh, K. Yugindro

2018-04-01

Tunneling of scalar particles across the event horizon of rotating BTZ black hole is investigated using the Generalized Uncertainty Principle to study the corrected Hawking temperature and entropy in the presence of quantum gravity effects. We have determined explicitly the various correction terms in the entropy of rotating BTZ black hole including the logarithmic term of the Bekenstein-Hawking entropy (SBH), the inverse term of SBH and terms with inverse powers of SBH, in terms of properties of the black hole and the emitted particles — mass, energy and angular momentum. In the presence of quantum gravity effects, for the emission of scalar particles, the Hawking radiation and thermodynamics of rotating BTZ black hole are observed to be related to the metric element, hence to the curvature of space-time.

Scaling of Rényi entanglement entropies of the free fermi-gas ground state: a rigorous proof.

PubMed

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

2014-04-25

In a remarkable paper [Phys. Rev. Lett. 96, 100503 (2006)], Gioev and Klich conjectured an explicit formula for the leading asymptotic growth of the spatially bipartite von Neumann entanglement entropy of noninteracting fermions in multidimensional Euclidean space at zero temperature. Based on recent progress by one of us (A. V. S.) in semiclassical functional calculus for pseudodifferential operators with discontinuous symbols, we provide here a complete proof of that formula and of its generalization to Rényi entropies of all orders α>0. The special case α=1/2 is also known under the name logarithmic negativity and often considered to be a particularly useful quantification of entanglement. These formulas exhibiting a "logarithmically enhanced area law" have been used already in many publications.

High-frequency intrinsic dynamics of the electrocaloric effect from direct atomistic simulations

NASA Astrophysics Data System (ADS)

Lisenkov, S.; Ponomareva, I.

2018-05-01

We propose a computational methodology capable of harvesting isothermal heat and entropy change in molecular dynamics simulations. The methodology is applied to study high-frequency dynamics of the electrocaloric effect (ECE) in ferroelectric PbTiO3. ECE is associated with a reversible change in temperature under adiabatic application of electric field or with a reversible change in entropy under isothermal application of the electric field. Accurate assessment of electrocaloric performance requires the knowledge of three quantities: isothermal heat, isothermal entropy change, and adiabatic temperature change. Our methodology allows computations of all these quantities directly, that is, without restoring to the reversible thermodynamical models. Consequently, it captures both reversible and irreversible effects, which is critical for ECE simulations. The approach is well suited to address the dynamics of the ECE, which so far remains underexplored. We report the following basic features of the intrinsic dynamics of ECE: (i) the ECE is independent of the electric field frequency, rate of application, or field profile; (ii) the effect persists up to the frequencies associated with the onset of dielectric losses and deteriorates from there due to the creation of irreversible entropy; and (iii) in the vicinity of the phase transition and in the paraelectric phase the onset of irreversible dynamics occurs at lower frequency as compared to the ferroelectric phase. The latter is attributed to lower intrinsic soft-mode frequencies and and larger losses in the paraelectric phase.

Isoelectronic substitutions and aluminium alloying in the Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor

NASA Astrophysics Data System (ADS)

von Rohr, Fabian O.; Cava, Robert J.

2018-03-01

High-entropy alloys (HEAs) are a new class of materials constructed from multiple principal elements statistically arranged on simple crystallographic lattices. Due to the large amount of disorder present, they are excellent model systems for investigating the properties of materials intermediate between crystalline and amorphous states. Here we report the effects of systematic isoelectronic replacements, using Mo-Y, Mo-Sc, and Cr-Sc mixtures, for the valence electron count 4 and 5 elements in the body-centered cubic (BCC) Ta-Nb-Zr-Hf-Ti high-entropy alloy (HEA) superconductor. We find that the superconducting transition temperature Tc strongly depends on the elemental makeup of the alloy, and not exclusively its electron count. The replacement of niobium or tantalum by an isoelectronic mixture lowers the transition temperature by more than 60%, while the isoelectronic replacement of hafnium, zirconium, or titanium has a limited impact on Tc. We further explore the alloying of aluminium into the nearly optimal electron count [TaNb] 0.67(ZrHfTi) 0.33 HEA superconductor. The electron count dependence of the superconducting Tc for (HEA)Al x is found to be more crystallinelike than for the [TaNb] 1 -x(ZrHfTi) x HEA solid solution. For an aluminum content of x =0.4 the high-entropy stabilization of the simple BCC lattice breaks down. This material crystallizes in the tetragonal β -uranium structure type and superconductivity is not observed above 1.8 K.

Numerical study of entropy generation in MHD water-based carbon nanotubes along an inclined permeable surface

NASA Astrophysics Data System (ADS)

Soomro, Feroz Ahmed; Rizwan-ul-Haq; Khan, Z. H.; Zhang, Qiang

2017-10-01

Main theme of the article is to examine the entropy generation analysis for the magneto-hydrodynamic mixed convection flow of water functionalized carbon nanotubes along an inclined stretching surface. Thermophysical properties of both particles and working fluid are incorporated in the system of governing partial differential equations. Rehabilitation of nonlinear system of equations is obtained via similarity transformations. Moreover, solutions of these equations are further utilized to determine the volumetric entropy and characteristic entropy generation. Solutions of governing boundary layer equations are obtained numerically using the finite difference method. Effects of two types of carbon nanotubes, namely, single-wall carbon nanotubes (SWCNTs) and multi-wall carbon nanotubes (MWCNTs) with water as base fluid have been analyzed over the physical quantities of interest, namely, surface skin friction, heat transfer rate and entropy generation coefficients. Influential results of velocities, temperature, entropy generation and isotherms are plotted against the emerging parameter, namely, nanoparticle fraction 0≤φ ≤ 0.2, thermal convective parameter 0≤ λ ≤ 5, Hartmann number 0≤ M≤ 2, suction/injection parameter -1≤ S≤ 1, and Eckert number 0≤ Ec ≤ 2. It is finally concluded that skin friction increases due to the increase in the magnetic parameter, suction/injection and nanoparticle volume fraction, whereas the Nusselt number shows an increasing trend due to the increase in the suction parameter, mixed convection parameter and nanoparticle volume fraction. Similarly, entropy generation shows an opposite behavior for the Hartmann number and mixed convection parameter for both single-wall and multi-wall carbon nanotubes.

Insights into the deformation behavior of the CrMnFeCoNi high-entropy alloy revealed by elevated temperature nanoindentation

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

Maier-Kiener, Verena; Schuh, Benjamin; George, Easo P.

A CrMnFeCoNi high-entropy alloy was investigated by nanoindentation from room temperature to 400 °C in the nanocrystalline state and cast plus homogenized coarse-grained state. In the latter case a < 100 >-orientated grain was selected by electron back scatter diffraction for nanoindentation. It was found that hardness decreases more strongly with increasing temperature than Young’s modulus, especially for the coarse-grained state. The modulus of the nanocrystalline state was slightly higher than that of the coarse-grained one. For the coarse-grained sample a strong thermally activated deformation behavior was found up to 100–150 °C, followed by a diminishing thermally activated contribution atmore » higher testing temperatures. For the nanocrystalline state, different temperature dependent deformation mechanisms are proposed. At low temperatures, the governing processes appear to be similar to those in the coarse-grained sample, but with increasing temperature, dislocation-grain boundary interactions likely become more dominant. Finally, at 400 °C, decomposition of the nanocrystalline alloy causes a further reduction in thermal activation. Furthermore, this is rationalized by a reduction of the deformation controlling internal length scale by precipitate formation in conjunction with a diffusional contribution.« less

Detecting thermal phase transitions in corneal stroma by fluorescence micro-imaging analysis

NASA Astrophysics Data System (ADS)

Matteini, P.; Rossi, F.; Ratto, F.; Bruno, I.; Nesi, P.; Pini, R.

2008-02-01

Thermal modifications induced in corneal stroma were investigated by the use of fluorescence microscopy. Freshly extracted porcine corneas were immersed for 5 minutes in a water bath at temperatures in the 35-90°C range and stored in formalin. The samples were then sliced in 200-μm-thick transversal sections and analyzed under a stereomicroscope to assess corneal shrinkage. Fluorescence images of the thermally treated corneal samples were acquired using a slow-scan cooled CCD camera, after staining the slices with Indocyanine Green (ICG) fluorescent dye which allowed to detect fluorescence signal from the whole tissue. All measurements were performed using an inverted epifluorescence microscope equipped with a mercury lamp. The thermally-induced modifications to the corneal specimens were evaluated by studying the grey level distribution in the fluorescence images. For each acquired image, Discrete Fourier Transform (DFT) and entropy analyses were performed. The spatial distribution of DFT absolute value indicated the spatial orientation of the lamellar planes, while entropy was used to study the image texture, correlated to the stromal structural transitions. As a result, it was possible to indicate a temperature threshold value (62°C) for high thermal damage, resulting in a disorganization of the lamellar planes and in full agreement with the measured temperature for corneal shrinkage onset. Analysis of the image entropy evidenced five strong modifications in stromal architecture at temperatures of ~45°C, 53°C, 57°C, 66°C, 75°C. The proposed procedure proved to be an effective micro-imaging method capable of detecting subtle changes in corneal tissue subjected to thermal treatment.