Experimental heat capacities, excess entropies, and magnetic properties of bulk and nano Fe3O4-Co3O4 and Fe3O4-Mn3O4 spinel solid solutions

NASA Astrophysics Data System (ADS)

Schliesser, Jacob M.; Huang, Baiyu; Sahu, Sulata K.; Asplund, Megan; Navrotsky, Alexandra; Woodfield, Brian F.

2018-03-01

We have measured the heat capacities of several well-characterized bulk and nanophase Fe3O4-Co3O4 and Fe3O4-Mn3O4 spinel solid solution samples from which magnetic properties of transitions and third-law entropies have been determined. The magnetic transitions show several features common to effects of particle and magnetic domain sizes. From the standard molar entropies, excess entropies of mixing have been generated for these solid solutions and compared with configurational entropies determined previously by assuming appropriate cation and valence distributions. The vibrational and magnetic excess entropies for bulk materials are comparable in magnitude to the respective configurational entropies indicating that excess entropies of mixing must be included when analyzing entropies of mixing. The excess entropies for nanophase materials are even larger than the configurational entropies. Changes in valence, cation distribution, bonding and microstructure between the mixing ions are the likely sources of the positive excess entropies of mixing.

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.

Maximum-entropy reconstruction method for moment-based solution of the Boltzmann equation

NASA Astrophysics Data System (ADS)

Summy, Dustin; Pullin, Dale

2013-11-01

We describe a method for a moment-based solution of the Boltzmann equation. This starts with moment equations for a 10 + 9 N , N = 0 , 1 , 2 . . . -moment representation. The partial-differential equations (PDEs) for these moments are unclosed, containing both higher-order moments and molecular-collision terms. These are evaluated using a maximum-entropy construction of the velocity distribution function f (c , x , t) , using the known moments, within a finite-box domain of single-particle-velocity (c) space. Use of a finite-domain alleviates known problems (Junk and Unterreiter, Continuum Mech. Thermodyn., 2002) concerning existence and uniqueness of the reconstruction. Unclosed moments are evaluated with quadrature while collision terms are calculated using a Monte-Carlo method. This allows integration of the moment PDEs in time. Illustrative examples will include zero-space- dimensional relaxation of f (c , t) from a Mott-Smith-like initial condition toward equilibrium and one-space dimensional, finite Knudsen number, planar Couette flow. Comparison with results using the direct-simulation Monte-Carlo method will be presented.

Development of a novel high-entropy alloy with eminent efficiency of degrading azo dye solutions

PubMed Central

Lv, Z. Y.; Liu, X. J.; Jia, B.; Wang, H.; Wu, Y.; Lu, Z. P.

2016-01-01

In addition to its scientific importance, the degradation of azo dyes is of practical significance from the perspective of environmental protection. Although encouraging progress has been made on developing degradation approaches and materials, it is still challenging to fully resolve this long-standing problem. Herein, we report that high entropy alloys, which have been emerging as a new class of metallic materials in the last decade, have excellent performance in degradation of azo dyes. In particular, the newly developed AlCoCrTiZn high-entropy alloy synthesized by mechanical alloying exhibits a prominent efficiency in degradation of the azo dye (Direct Blue 6: DB6), as high as that of the best metallic glass reported so far. The newly developed AlCoCrTiZn HEA powder has low activation energy barrier, i.e., 30 kJ/mol, for the degrading reaction and thus make the occurrence of reaction easier as compared with other materials such as the glassy Fe-based powders. The excellent capability of our high-entropy alloys in degrading azo dye is attributed to their unique atomic structure with severe lattice distortion, chemical composition effect, residual stress and high specific surface area. Our findings have important implications in developing novel high-entropy alloys for functional applications as catalyst materials. PMID:27677462

Ergodicity, configurational entropy and free energy in pigment solutions and plant photosystems: influence of excited state lifetime.

PubMed

Jennings, Robert C; Zucchelli, Giuseppe

2014-01-01

We examine ergodicity and configurational entropy for a dilute pigment solution and for a suspension of plant photosystem particles in which both ground and excited state pigments are present. It is concluded that the pigment solution, due to the extreme brevity of the excited state lifetime, is non-ergodic and the configurational entropy approaches zero. Conversely, due to the rapid energy transfer among pigments, each photosystem is ergodic and the configurational entropy is positive. This decreases the free energy of the single photosystem pigment array by a small amount. On the other hand, the suspension of photosystems is non-ergodic and the configurational entropy approaches zero. The overall configurational entropy which, in principle, includes contributions from both the single excited photosystems and the suspension which contains excited photosystems, also approaches zero. Thus the configurational entropy upon photon absorption by either a pigment solution or a suspension of photosystem particles is approximately zero. Copyright © 2014 Elsevier B.V. All rights reserved.

Nonequilibrium Entropy in a Shock

DOE PAGES

Margolin, Len G.

2017-07-19

In a classic paper, Morduchow and Libby use an analytic solution for the profile of a Navier–Stokes shock to show that the equilibrium thermodynamic entropy has a maximum inside the shock. There is no general nonequilibrium thermodynamic formulation of entropy; the extension of equilibrium theory to nonequililbrium processes is usually made through the assumption of local thermodynamic equilibrium (LTE). However, gas kinetic theory provides a perfectly general formulation of a nonequilibrium entropy in terms of the probability distribution function (PDF) solutions of the Boltzmann equation. In this paper I will evaluate the Boltzmann entropy for the PDF that underlies themore » Navier–Stokes equations and also for the PDF of the Mott–Smith shock solution. I will show that both monotonically increase in the shock. As a result, I will propose a new nonequilibrium thermodynamic entropy and show that it is also monotone and closely approximates the Boltzmann entropy.« less

Nonequilibrium Entropy in a Shock

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

Margolin, Len G.

In a classic paper, Morduchow and Libby use an analytic solution for the profile of a Navier–Stokes shock to show that the equilibrium thermodynamic entropy has a maximum inside the shock. There is no general nonequilibrium thermodynamic formulation of entropy; the extension of equilibrium theory to nonequililbrium processes is usually made through the assumption of local thermodynamic equilibrium (LTE). However, gas kinetic theory provides a perfectly general formulation of a nonequilibrium entropy in terms of the probability distribution function (PDF) solutions of the Boltzmann equation. In this paper I will evaluate the Boltzmann entropy for the PDF that underlies themore » Navier–Stokes equations and also for the PDF of the Mott–Smith shock solution. I will show that both monotonically increase in the shock. As a result, I will propose a new nonequilibrium thermodynamic entropy and show that it is also monotone and closely approximates the Boltzmann entropy.« less

Resolving the Schwarzschild singularity in both classic and quantum gravity

NASA Astrophysics Data System (ADS)

Zeng, Ding-fang

2017-04-01

The Schwarzschild singularity's resolution has key values in cracking the key mysteries related with black holes, the origin of their horizon entropy and the information missing puzzle involved in their evaporations. We provide in this work the general dynamic inner metric of collapsing stars with horizons and with non-trivial radial mass distributions. We find that static central singularities are not the final state of the system. Instead, the final state of the system is a periodically zero-cross breathing ball. Through 3+1 decomposed general relativity and its quantum formulation, we establish a functional Schrödinger equation controlling the micro-state of this breathing ball and show that, the system configuration with all the matter concentrating on the central point is not the unique eigen-energy-density solution. Using a Bohr-Sommerfield like "orbital" quantisation assumption, we show that for each black hole of horizon radius rh, there are about e rh2 / ℓpl2 allowable eigen-energy-density profiles. This naturally leads to physic interpretations for the micro-origin of horizon entropy, as well as solutions to the information missing puzzle involved in Hawking radiations.

Signatures of Solvation Thermodynamics in Spectra of Intermolecular Vibrations

PubMed Central

2017-01-01

This study explores the thermodynamic and vibrational properties of water in the three-dimensional environment of solvated ions and small molecules using molecular simulations. The spectrum of intermolecular vibrations in liquid solvents provides detailed information on the shape of the local potential energy surface, which in turn determines local thermodynamic properties such as the entropy. Here, we extract this information using a spatially resolved extension of the two-phase thermodynamics method to estimate hydration water entropies based on the local vibrational density of states (3D-2PT). Combined with an analysis of solute–water and water–water interaction energies, this allows us to resolve local contributions to the solvation enthalpy, entropy, and free energy. We use this approach to study effects of ions on their surrounding water hydrogen bond network, its spectrum of intermolecular vibrations, and resulting thermodynamic properties. In the three-dimensional environment of polar and nonpolar functional groups of molecular solutes, we identify distinct hydration water species and classify them by their characteristic vibrational density of states and molecular entropies. In each case, we are able to assign variations in local hydration water entropies to specific changes in the spectrum of intermolecular vibrations. This provides an important link for the thermodynamic interpretation of vibrational spectra that are accessible to far-infrared absorption and Raman spectroscopy experiments. Our analysis provides unique microscopic details regarding the hydration of hydrophobic and hydrophilic functional groups, which enable us to identify interactions and molecular degrees of freedom that determine relevant contributions to the solvation entropy and consequently the free energy. PMID:28783431

Uniqueness and characterization theorems for generalized entropies

NASA Astrophysics Data System (ADS)

Enciso, Alberto; Tempesta, Piergiulio

2017-12-01

The requirement that an entropy function be composable is key: it means that the entropy of a compound system can be calculated in terms of the entropy of its independent components. We prove that, under mild regularity assumptions, the only composable generalized entropy in trace form is the Tsallis one-parameter family (which contains Boltzmann-Gibbs as a particular case). This result leads to the use of generalized entropies that are not of trace form, such as Rényi’s entropy, in the study of complex systems. In this direction, we also present a characterization theorem for a large class of composable non-trace-form entropy functions with features akin to those of Rényi’s entropy.

The specific entropy of elliptical galaxies: an explanation for profile-shape distance indicators?

NASA Astrophysics Data System (ADS)

Lima Neto, G. B.; Gerbal, D.; Márquez, I.

1999-10-01

Dynamical systems in equilibrium have a stationary entropy; we suggest that elliptical galaxies, as stellar systems in a stage of quasi-equilibrium, may have in principle a unique specific entropy. This uniqueness, a priori unknown, should be reflected in correlations between the fundamental parameters describing the mass (light) distribution in galaxies. Following recent photometrical work on elliptical galaxies by Caon et al., Graham & Colless and Prugniel & Simien, we use the Sérsic law to describe the light profile and an analytical approximation to its three-dimensional deprojection. The specific entropy is then calculated, supposing that the galaxy behaves as a spherical, isotropic, one-component system in hydrostatic equilibrium, obeying the ideal-gas equations of state. We predict a relation between the three parameters of the Sérsic law linked to the specific entropy, defining a surface in the parameter space, an `Entropic Plane', by analogy with the well-known Fundamental Plane. We have analysed elliptical galaxies in two rich clusters of galaxies (Coma and ABCG 85) and a group of galaxies (associated with NGC 4839, near Coma). We show that, for a given cluster, the galaxies follow closely a relation predicted by the constant specific entropy hypothesis with a typical dispersion (one standard deviation) of 9.5per cent around the mean value of the specific entropy. Moreover, assuming that the specific entropy is also the same for galaxies of different clusters, we are able to derive relative distances between Coma, ABGC 85, and the group of NGC 4839. If the errors are due only to the determination of the specific entropy (about 10per cent), then the error in the relative distance determination should be less than 20per cent for rich clusters. We suggest that the unique specific entropy may provide a physical explanation for the distance indicators based on the Sérsic profile put forward by Young & Currie and recently discussed by Binggeli & Jerjen.

Solid-solution CrCoCuFeNi high-entropy alloy thin films synthesized by sputter deposition

DOE PAGES

An, Zhinan; Jia, Haoling; Wu, Yueying; ...

2015-05-04

The concept of high configurational entropy requires that the high-entropy alloys (HEAs) yield single-phase solid solutions. However, phase separations are quite common in bulk HEAs. A five-element alloy, CrCoCuFeNi, was deposited via radio frequency magnetron sputtering and confirmed to be a single-phase solid solution through the high-energy synchrotron X-ray diffraction, energy-dispersive spectroscopy, wavelength-dispersive spectroscopy, and transmission electron microscopy. The formation of the solid-solution phase is presumed to be due to the high cooling rate of the sputter-deposition process.

Visualizing Entropy

NASA Astrophysics Data System (ADS)

Lechner, Joseph H.

1999-10-01

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

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.

Connecting complexity with spectral entropy using the Laplace transformed solution to the fractional diffusion equation

NASA Astrophysics Data System (ADS)

Liang, Yingjie; Chen, Wen; Magin, Richard L.

2016-07-01

Analytical solutions to the fractional diffusion equation are often obtained by using Laplace and Fourier transforms, which conveniently encode the order of the time and the space derivatives (α and β) as non-integer powers of the conjugate transform variables (s, and k) for the spectral and the spatial frequencies, respectively. This study presents a new solution to the fractional diffusion equation obtained using the Laplace transform and expressed as a Fox's H-function. This result clearly illustrates the kinetics of the underlying stochastic process in terms of the Laplace spectral frequency and entropy. The spectral entropy is numerically calculated by using the direct integration method and the adaptive Gauss-Kronrod quadrature algorithm. Here, the properties of spectral entropy are investigated for the cases of sub-diffusion and super-diffusion. We find that the overall spectral entropy decreases with the increasing α and β, and that the normal or Gaussian case with α = 1 and β = 2, has the lowest spectral entropy (i.e., less information is needed to describe the state of a Gaussian process). In addition, as the neighborhood over which the entropy is calculated increases, the spectral entropy decreases, which implies a spatial averaging or coarse graining of the material properties. Consequently, the spectral entropy is shown to provide a new way to characterize the temporal correlation of anomalous diffusion. Future studies should be designed to examine changes of spectral entropy in physical, chemical and biological systems undergoing phase changes, chemical reactions and tissue regeneration.

Quantile based Tsallis entropy in residual lifetime

NASA Astrophysics Data System (ADS)

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

2018-02-01

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

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.

The Shannon entropy information for mixed Manning Rosen potential in D-dimensional Schrodinger equation

NASA Astrophysics Data System (ADS)

Suparmi, A.; Cari, C.; Nur Pratiwi, Beta; Arya Nugraha, Dewanta

2017-01-01

D dimensional Schrodinger equation for the mixed Manning Rosen potential was investigated using supersymmetric quantum mechanics. We obtained the energy eigenvalues from radial part solution and wavefunctions in radial and angular parts solution. From the lowest radial wavefunctions, we evaluated the Shannon entropy information using Matlab software. Based on the entropy densities demonstrated graphically, we obtained that the wave of position information entropy density moves right when the value of potential parameter q increases, while its wave moves left with the increase of parameter α. The wave of momentum information entropy densities were expressed in graphs. We observe that its amplitude increase with increasing parameter q and α

Retrieval of complex χ(2) parts for quantitative analysis of sum-frequency generation intensity spectra

PubMed Central

Hofmann, Matthias J.; Koelsch, Patrick

2015-01-01

Vibrational sum-frequency generation (SFG) spectroscopy has become an established technique for in situ surface analysis. While spectral recording procedures and hardware have been optimized, unique data analysis routines have yet to be established. The SFG intensity is related to probing geometries and properties of the system under investigation such as the absolute square of the second-order susceptibility χ(2)2. A conventional SFG intensity measurement does not grant access to the complex parts of χ(2) unless further assumptions have been made. It is therefore difficult, sometimes impossible, to establish a unique fitting solution for SFG intensity spectra. Recently, interferometric phase-sensitive SFG or heterodyne detection methods have been introduced to measure real and imaginary parts of χ(2) experimentally. Here, we demonstrate that iterative phase-matching between complex spectra retrieved from maximum entropy method analysis and fitting of intensity SFG spectra (iMEMfit) leads to a unique solution for the complex parts of χ(2) and enables quantitative analysis of SFG intensity spectra. A comparison between complex parts retrieved by iMEMfit applied to intensity spectra and phase sensitive experimental data shows excellent agreement between the two methods. PMID:26450297

Shallow water equations: viscous solutions and inviscid limit

NASA Astrophysics Data System (ADS)

Chen, Gui-Qiang; Perepelitsa, Mikhail

2012-12-01

We establish the inviscid limit of the viscous shallow water equations to the Saint-Venant system. For the viscous equations, the viscosity terms are more degenerate when the shallow water is close to the bottom, in comparison with the classical Navier-Stokes equations for barotropic gases; thus, the analysis in our earlier work for the classical Navier-Stokes equations does not apply directly, which require new estimates to deal with the additional degeneracy. We first introduce a notion of entropy solutions to the viscous shallow water equations and develop an approach to establish the global existence of such solutions and their uniform energy-type estimates with respect to the viscosity coefficient. These uniform estimates yield the existence of measure-valued solutions to the Saint-Venant system generated by the viscous solutions. Based on the uniform energy-type estimates and the features of the Saint-Venant system, we further establish that the entropy dissipation measures of the viscous solutions for weak entropy-entropy flux pairs, generated by compactly supported C 2 test-functions, are confined in a compact set in H -1, which yields that the measure-valued solutions are confined by the Tartar-Murat commutator relation. Then, the reduction theorem established in Chen and Perepelitsa [5] for the measure-valued solutions with unbounded support leads to the convergence of the viscous solutions to a finite-energy entropy solution of the Saint-Venant system with finite-energy initial data, which is relative with respect to the different end-states of the bottom topography of the shallow water at infinity. The analysis also applies to the inviscid limit problem for the Saint-Venant system in the presence of friction.

A minimum entropy principle in the gas dynamics equations

NASA Technical Reports Server (NTRS)

Tadmor, E.

1986-01-01

Let u(x bar,t) be a weak solution of the Euler equations, governing the inviscid polytropic gas dynamics; in addition, u(x bar, t) is assumed to respect the usual entropy conditions connected with the conservative Euler equations. We show that such entropy solutions of the gas dynamics equations satisfy a minimum entropy principle, namely, that the spatial minimum of their specific entropy, (Ess inf s(u(x,t)))/x, is an increasing function of time. This principle equally applies to discrete approximations of the Euler equations such as the Godunov-type and Lax-Friedrichs schemes. Our derivation of this minimum principle makes use of the fact that there is a family of generalized entrophy functions connected with the conservative Euler equations.

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.

Eigen solutions and entropic system for Hellmann potential in the presence of the Schrödinger equation

NASA Astrophysics Data System (ADS)

Onate, C. A.; Onyeaju, M. C.; Ikot, A. N.; Ebomwonyi, O.

2017-11-01

By using the supersymmetric approach, we studied the approximate analytic solutions of the three-dimensional Schrödinger equation with the Hellmann potential by applying a suitable approximation scheme to the centrifugal term. The solutions of other useful potentials, such as Coulomb potential and Yukawa potential, are obtained by transformation of variables from the Hellmann potential. Finally, we calculated the Tsallis entropy and Rényi entropy both in position and momentum spaces under the Hellmann potential using integral method. The effects of these entropies on the angular momentum quantum number are investigated in detail.

Triviality of entanglement entropy in the Galilean vacuum

NASA Astrophysics Data System (ADS)

Hason, Itamar

2018-05-01

We study the entanglement entropy of the vacuum in non-relativistic local theories with Galilean or Schrödinger symmetry. We clear some confusion in the literature on the free Schrödinger case. We find that with only positive U (1) charge particles (states) and a unique zero U (1) charge state (the vacuum) the entanglement entropy must vanish in that state.

PET image reconstruction using multi-parametric anato-functional priors

NASA Astrophysics Data System (ADS)

Mehranian, Abolfazl; Belzunce, Martin A.; Niccolini, Flavia; Politis, Marios; Prieto, Claudia; Turkheimer, Federico; Hammers, Alexander; Reader, Andrew J.

2017-08-01

In this study, we investigate the application of multi-parametric anato-functional (MR-PET) priors for the maximum a posteriori (MAP) reconstruction of brain PET data in order to address the limitations of the conventional anatomical priors in the presence of PET-MR mismatches. In addition to partial volume correction benefits, the suitability of these priors for reconstruction of low-count PET data is also introduced and demonstrated, comparing to standard maximum-likelihood (ML) reconstruction of high-count data. The conventional local Tikhonov and total variation (TV) priors and current state-of-the-art anatomical priors including the Kaipio, non-local Tikhonov prior with Bowsher and Gaussian similarity kernels are investigated and presented in a unified framework. The Gaussian kernels are calculated using both voxel- and patch-based feature vectors. To cope with PET and MR mismatches, the Bowsher and Gaussian priors are extended to multi-parametric priors. In addition, we propose a modified joint Burg entropy prior that by definition exploits all parametric information in the MAP reconstruction of PET data. The performance of the priors was extensively evaluated using 3D simulations and two clinical brain datasets of [18F]florbetaben and [18F]FDG radiotracers. For simulations, several anato-functional mismatches were intentionally introduced between the PET and MR images, and furthermore, for the FDG clinical dataset, two PET-unique active tumours were embedded in the PET data. Our simulation results showed that the joint Burg entropy prior far outperformed the conventional anatomical priors in terms of preserving PET unique lesions, while still reconstructing functional boundaries with corresponding MR boundaries. In addition, the multi-parametric extension of the Gaussian and Bowsher priors led to enhanced preservation of edge and PET unique features and also an improved bias-variance performance. In agreement with the simulation results, the clinical results also showed that the Gaussian prior with voxel-based feature vectors, the Bowsher and the joint Burg entropy priors were the best performing priors. However, for the FDG dataset with simulated tumours, the TV and proposed priors were capable of preserving the PET-unique tumours. Finally, an important outcome was the demonstration that the MAP reconstruction of a low-count FDG PET dataset using the proposed joint entropy prior can lead to comparable image quality to a conventional ML reconstruction with up to 5 times more counts. In conclusion, multi-parametric anato-functional priors provide a solution to address the pitfalls of the conventional priors and are therefore likely to increase the diagnostic confidence in MR-guided PET image reconstructions.

Experimental Techniques for Thermodynamic Measurements of Ceramics

NASA Technical Reports Server (NTRS)

Jacobson, Nathan S.; Putnam, Robert L.; Navrotsky, Alexandra

1999-01-01

Experimental techniques for thermodynamic measurements on ceramic materials are reviewed. For total molar quantities, calorimetry is used. Total enthalpies are determined with combustion calorimetry or solution calorimetry. Heat capacities and entropies are determined with drop calorimetry, differential thermal methods, and adiabatic calorimetry . Three major techniques for determining partial molar quantities are discussed. These are gas equilibration techniques, Knudsen cell methods, and electrochemical techniques. Throughout this report, issues unique to ceramics are emphasized. Ceramic materials encompass a wide range of stabilities and this must be considered. In general data at high temperatures is required and the need for inert container materials presents a particular challenge.

Derivation of Inviscid Quasi-geostrophic Equation from Rotational Compressible Magnetohydrodynamic Flows

NASA Astrophysics Data System (ADS)

Kwon, Young-Sam; Lin, Ying-Chieh; Su, Cheng-Fang

2018-04-01

In this paper, we consider the compressible models of magnetohydrodynamic flows giving rise to a variety of mathematical problems in many areas. We derive a rigorous quasi-geostrophic equation governed by magnetic field from the rotational compressible magnetohydrodynamic flows with the well-prepared initial data. It is a first derivation of quasi-geostrophic equation governed by the magnetic field, and the tool is based on the relative entropy method. This paper covers two results: the existence of the unique local strong solution of quasi-geostrophic equation with the good regularity and the derivation of a quasi-geostrophic equation.

Quantum entropy and uncertainty for two-mode squeezed, coherent and intelligent spin states

NASA Technical Reports Server (NTRS)

Aragone, C.; Mundarain, D.

1993-01-01

We compute the quantum entropy for monomode and two-mode systems set in squeezed states. Thereafter, the quantum entropy is also calculated for angular momentum algebra when the system is either in a coherent or in an intelligent spin state. These values are compared with the corresponding values of the respective uncertainties. In general, quantum entropies and uncertainties have the same minimum and maximum points. However, for coherent and intelligent spin states, it is found that some minima for the quantum entropy turn out to be uncertainty maxima. We feel that the quantum entropy we use provides the right answer, since it is given in an essentially unique way.

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.

Generalized Cross Entropy Method for estimating joint distribution from incomplete information

NASA Astrophysics Data System (ADS)

Xu, Hai-Yan; Kuo, Shyh-Hao; Li, Guoqi; Legara, Erika Fille T.; Zhao, Daxuan; Monterola, Christopher P.

2016-07-01

Obtaining a full joint distribution from individual marginal distributions with incomplete information is a non-trivial task that continues to challenge researchers from various domains including economics, demography, and statistics. In this work, we develop a new methodology referred to as ;Generalized Cross Entropy Method; (GCEM) that is aimed at addressing the issue. The objective function is proposed to be a weighted sum of divergences between joint distributions and various references. We show that the solution of the GCEM is unique and global optimal. Furthermore, we illustrate the applicability and validity of the method by utilizing it to recover the joint distribution of a household profile of a given administrative region. In particular, we estimate the joint distribution of the household size, household dwelling type, and household home ownership in Singapore. Results show a high-accuracy estimation of the full joint distribution of the household profile under study. Finally, the impact of constraints and weight on the estimation of joint distribution is explored.

Lattice thermal conductivity of multi-component alloys

DOE PAGES

Caro, Magdalena; Béland, Laurent K.; Samolyuk, German D.; ...

2015-06-12

High entropy alloys (HEA) have unique properties including the potential to be radiation tolerant. These materials with extreme disorder could resist damage because disorder, stabilized by entropy, is the equilibrium thermodynamic state. Disorder also reduces electron and phonon conductivity keeping the damage energy longer at the deposition locations, eventually favoring defect recombination. In the short time-scales related to thermal spikes induced by collision cascades, phonons become the relevant energy carrier. In this paper, we perform a systematic study of phonon thermal conductivity in multiple component solid solutions represented by Lennard-Jones (LJ) potentials. We explore the conditions that minimize phonon meanmore » free path via extreme alloy complexity, by varying the composition and the elements (differing in mass, atomic radii, and cohesive energy). We show that alloy complexity can be tailored to modify the scattering mechanisms that control energy transport in the phonon subsystem. Finally, our analysis provides a qualitative guidance for the selection criteria used in the design of HEA alloys with low phonon thermal conductivity.« less

An Entropy-Based Measure for Assessing Fuzziness in Logistic Regression

PubMed Central

Weiss, Brandi A.; Dardick, William

2015-01-01

This article introduces an entropy-based measure of data–model fit that can be used to assess the quality of logistic regression models. Entropy has previously been used in mixture-modeling to quantify how well individuals are classified into latent classes. The current study proposes the use of entropy for logistic regression models to quantify the quality of classification and separation of group membership. Entropy complements preexisting measures of data–model fit and provides unique information not contained in other measures. Hypothetical data scenarios, an applied example, and Monte Carlo simulation results are used to demonstrate the application of entropy in logistic regression. Entropy should be used in conjunction with other measures of data–model fit to assess how well logistic regression models classify cases into observed categories. PMID:29795897

An Entropy-Based Measure for Assessing Fuzziness in Logistic Regression.

PubMed

Weiss, Brandi A; Dardick, William

2016-12-01

This article introduces an entropy-based measure of data-model fit that can be used to assess the quality of logistic regression models. Entropy has previously been used in mixture-modeling to quantify how well individuals are classified into latent classes. The current study proposes the use of entropy for logistic regression models to quantify the quality of classification and separation of group membership. Entropy complements preexisting measures of data-model fit and provides unique information not contained in other measures. Hypothetical data scenarios, an applied example, and Monte Carlo simulation results are used to demonstrate the application of entropy in logistic regression. Entropy should be used in conjunction with other measures of data-model fit to assess how well logistic regression models classify cases into observed categories.

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.

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.

Entropy in self-similar shock profiles

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

Margolin, Len G.; Reisner, Jon Michael; Jordan, Pedro M.

In this paper, we study the structure of a gaseous shock, and in particular the distribution of entropy within, in both a thermodynamics and a statistical mechanics context. The problem of shock structure has a long and distinguished history that we review. We employ the Navier–Stokes equations to construct a self–similar version of Becker’s solution for a shock assuming a particular (physically plausible) Prandtl number; that solution reproduces the well–known result of Morduchow & Libby that features a maximum of the equilibrium entropy inside the shock profile. We then construct an entropy profile, based on gas kinetic theory, that ismore » smooth and monotonically increasing. The extension of equilibrium thermodynamics to irreversible processes is based in part on the assumption of local thermodynamic equilibrium. We show that this assumption is not valid except for the weakest shocks. Finally, we conclude by hypothesizing a thermodynamic nonequilibrium entropy and demonstrating that it closely estimates the gas kinetic nonequilibrium entropy within a shock.« less

Entropy in self-similar shock profiles

DOE PAGES

Margolin, Len G.; Reisner, Jon Michael; Jordan, Pedro M.

2017-07-16

In this paper, we study the structure of a gaseous shock, and in particular the distribution of entropy within, in both a thermodynamics and a statistical mechanics context. The problem of shock structure has a long and distinguished history that we review. We employ the Navier–Stokes equations to construct a self–similar version of Becker’s solution for a shock assuming a particular (physically plausible) Prandtl number; that solution reproduces the well–known result of Morduchow & Libby that features a maximum of the equilibrium entropy inside the shock profile. We then construct an entropy profile, based on gas kinetic theory, that ismore » smooth and monotonically increasing. The extension of equilibrium thermodynamics to irreversible processes is based in part on the assumption of local thermodynamic equilibrium. We show that this assumption is not valid except for the weakest shocks. Finally, we conclude by hypothesizing a thermodynamic nonequilibrium entropy and demonstrating that it closely estimates the gas kinetic nonequilibrium entropy within a shock.« less

On the Structure of {L^∞}-Entropy Solutions to Scalar Conservation Laws in One-Space Dimension

NASA Astrophysics Data System (ADS)

Bianchini, S.; Marconi, E.

2017-10-01

We prove that if u is the entropy solution to a scalar conservation law in one space dimension, then the entropy dissipation is a measure concentrated on countably many Lipschitz curves. This result is a consequence of a detailed analysis of the structure of the characteristics. In particular, the characteristic curves are segments outside a countably 1-rectifiable set and the left and right traces of the solution exist in a C 0-sense up to the degeneracy due to the segments where {f''=0}. We prove also that the initial data is taken in a suitably strong sense and we give some examples which show that these results are sharp.

Thermodynamic studies of aqueous solutions of 2,2,2-cryptand at 298.15 K: enthalpy-entropy compensation, partial entropies, and complexation with K+ ions.

PubMed

Shaikh, Vasim R; Terdale, Santosh S; Ahamad, Abdul; Gupta, Gaurav R; Dagade, Dilip H; Hundiwale, Dilip G; Patil, Kesharsingh J

2013-12-19

The osmotic coefficient measurements for binary aqueous solutions of 2,2,2-cryptand (4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8] hexacosane) in the concentration range of ~0.009 to ~0.24 mol·kg(-1) and in ternary aqueous solutions containing a fixed concentration of 2,2,2-cryptand of ~0.1 mol·kg(-1) with varying concentration of KBr (~0.06 to ~0.16 mol·kg(-1)) have been reported at 298.15 K. The diamine gets hydrolyzed in aqueous solutions and needs proper approach to obtain meaningful thermodynamic properties. The measured osmotic coefficient values are corrected for hydrolysis and are used to determine the solvent activity and mean ionic activity coefficients of solute as a function of concentration. Strong ion-pair formation is observed, and the ion-pair dissociation constant for the species [CrptH](+)[OH(-)] is reported. The excess and mixing thermodynamic properties (Gibbs free energy, enthalpy, and entropy changes) have been obtained using the activity data from this study and the heat data reported in the literature. Further, the data are utilized to compute the partial molal entropies of solvent and solute at finite as well as infinite dilution of 2,2,2-cryptand in water. The concentration dependent non-linear enthalpy-entropy compensation effect has been observed for the studied system, and the compensation temperature along with entropic parameter are reported. Using solute activity coefficient data in ternary solutions, the transfer Gibbs free energies for transfer of the cryptand from water to aqueous KBr as well as transfer of KBr from water to aqueous cryptand were obtained and utilized to obtain the salting constant (ks) and thermodynamic equilibrium constant (log K) values for the complex (2,2,2-cryptand:K(+)) at 298.15 K. The value of log K = 5.8 ± 0.1 obtained in this work is found to be in good agreement with that reported by Lehn and Sauvage. The standard molar entropy for complexation is also estimated for the 2,2,2-cryptand-KBr complex in aqueous medium.

Entropy Inequality Violations from Ultraspinning Black Holes.

PubMed

Hennigar, Robie A; Mann, Robert B; Kubizňák, David

2015-07-17

We construct a new class of rotating anti-de Sitter (AdS) black hole solutions with noncompact event horizons of finite area in any dimension and study their thermodynamics. In four dimensions these black holes are solutions to gauged supergravity. We find that their entropy exceeds the maximum implied from the conjectured reverse isoperimetric inequality, which states that for a given thermodynamic volume, the black hole entropy is maximized for Schwarzschild-AdS space. We use this result to suggest more stringent conditions under which this conjecture may hold.

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

On the asymptotic behavior of a subcritical convection-diffusion equation with nonlocal diffusion

NASA Astrophysics Data System (ADS)

Cazacu, Cristian M.; Ignat, Liviu I.; Pazoto, Ademir F.

2017-08-01

In this paper we consider a subcritical model that involves nonlocal diffusion and a classical convective term. In spite of the nonlocal diffusion, we obtain an Oleinik type estimate similar to the case when the diffusion is local. First we prove that the entropy solution can be obtained by adding a small viscous term μ uxx and letting μ\\to 0 . Then, by using uniform Oleinik estimates for the viscous approximation we are able to prove the well-posedness of the entropy solutions with L 1-initial data. Using a scaling argument and hyperbolic estimates given by Oleinik’s inequality, we obtain the first term in the asymptotic behavior of the nonnegative solutions. Finally, the large time behavior of changing sign solutions is proved using the classical flux-entropy method and estimates for the nonlocal operator.

Functional entropy variables: A new methodology for deriving thermodynamically consistent algorithms for complex fluids, with particular reference to the isothermal Navier–Stokes–Korteweg equations

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

Liu, Ju, E-mail: jliu@ices.utexas.edu; Gomez, Hector; Evans, John A.

2013-09-01

We propose a new methodology for the numerical solution of the isothermal Navier–Stokes–Korteweg equations. Our methodology is based on a semi-discrete Galerkin method invoking functional entropy variables, a generalization of classical entropy variables, and a new time integration scheme. We show that the resulting fully discrete scheme is unconditionally stable-in-energy, second-order time-accurate, and mass-conservative. We utilize isogeometric analysis for spatial discretization and verify the aforementioned properties by adopting the method of manufactured solutions and comparing coarse mesh solutions with overkill solutions. Various problems are simulated to show the capability of the method. Our methodology provides a means of constructing unconditionallymore » stable numerical schemes for nonlinear non-convex hyperbolic systems of conservation laws.« less

On the Role of Entropy in the Protein Folding Process

NASA Astrophysics Data System (ADS)

Hoppe, Travis

2011-12-01

A protein's ultimate function and activity is determined by the unique three-dimensional structure taken by the folding process. Protein malfunction due to misfolding is the culprit of many clinical disorders, such as abnormal protein aggregations. This leads to neurodegenerative disorders like Huntington's and Alzheimer's disease. We focus on a subset of the folding problem, exploring the role and effects of entropy on the process of protein folding. Four major concepts and models are developed and each pertains to a specific aspect of the folding process: entropic forces, conformational states under crowding, aggregation, and macrostate kinetics from microstate trajectories. The exclusive focus on entropy is well-suited for crowding studies, as many interactions are nonspecific. We show how a stabilizing entropic force can arise purely from the motion of crowders in solution. In addition we are able to make a a quantitative prediction of the crowding effect with an implicit crowding approximation using an aspherical scaled-particle theory. In order to investigate the effects of aggregation, we derive a new operator expansion method to solve the Ising/Potts model with external fields over an arbitrary graph. Here the external fields are representative of the entropic forces. We show that this method reduces the problem of calculating the partition function to the solution of recursion relations. Many of the methods employed are coarse-grained approximations. As such, it is useful to have a viable method for extracting macrostate information from time series data. We develop a method to cluster the microstates into physically meaningful macrostates by grouping similar relaxation times from a transition matrix. Overall, the studied topics allow us to understand deeper the complicated process involving proteins.

Global Well-Posedness of the Boltzmann Equation with Large Amplitude Initial Data

NASA Astrophysics Data System (ADS)

Duan, Renjun; Huang, Feimin; Wang, Yong; Yang, Tong

2017-07-01

The global well-posedness of the Boltzmann equation with initial data of large amplitude has remained a long-standing open problem. In this paper, by developing a new {L^∞_xL^1v\\cap L^∞_{x,v}} approach, we prove the global existence and uniqueness of mild solutions to the Boltzmann equation in the whole space or torus for a class of initial data with bounded velocity-weighted {L^∞} norm under some smallness condition on the {L^1_xL^∞_v} norm as well as defect mass, energy and entropy so that the initial data allow large amplitude oscillations. Both the hard and soft potentials with angular cut-off are considered, and the large time behavior of solutions in the {L^∞_{x,v}} norm with explicit rates of convergence are also studied.

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

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.

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

Slicing the vacuum: New accelerating mirror solutions of the dynamical Casimir effect

NASA Astrophysics Data System (ADS)

Good, Michael R. R.; Linder, Eric V.

2017-12-01

Radiation from accelerating mirrors in a Minkowski spacetime provides insights into the nature of horizons, black holes, and entanglement entropy. We introduce new, simple, symmetric and analytic moving mirror solutions and study their particle, energy, and entropy production. This includes an asymptotically static case with finite emission that is the black hole analog of complete evaporation. The total energy, total entropy, total particles, and spectrum are the same on both sides of the mirror. We also study its asymptotically inertial, drifting analog (which gives a black hole remnant) to explore differences in finite and infinite production.

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.

Effect of Entropy Generation on Wear Mechanics and System Reliability

NASA Astrophysics Data System (ADS)

Gidwani, Akshay; James, Siddanth; Jagtap, Sagar; Karthikeyan, Ram; Vincent, S.

2018-04-01

Wear is an irreversible phenomenon. Processes such as mutual sliding and rolling between materials involve entropy generation. These processes are monotonic with respect to time. The concept of entropy generation is further quantified using Degradation Entropy Generation theorem formulated by Michael D. Bryant. The sliding-wear model can be extrapolated to different instances in order to further provide a potential analysis of machine prognostics as well as system and process reliability for various processes besides even mere mechanical processes. In other words, using the concept of ‘entropy generation’ and wear, one can quantify the reliability of a system with respect to time using a thermodynamic variable, which is the basis of this paper. Thus in the present investigation, a unique attempt has been made to establish correlation between entropy-wear-reliability which can be useful technique in preventive maintenance.

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.

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

Discontinuous Galerkin finite element method for the nonlinear hyperbolic problems with entropy-based artificial viscosity stabilization

NASA Astrophysics Data System (ADS)

Zingan, Valentin Nikolaevich

This work develops a discontinuous Galerkin finite element discretization of non- linear hyperbolic conservation equations with efficient and robust high order stabilization built on an entropy-based artificial viscosity approximation. The solutions of equations are represented by elementwise polynomials of an arbitrary degree p > 0 which are continuous within each element but discontinuous on the boundaries. The discretization of equations in time is done by means of high order explicit Runge-Kutta methods identified with respective Butcher tableaux. To stabilize a numerical solution in the vicinity of shock waves and simultaneously preserve the smooth parts from smearing, we add some reasonable amount of artificial viscosity in accordance with the physical principle of entropy production in the interior of shock waves. The viscosity coefficient is proportional to the local size of the residual of an entropy equation and is bounded from above by the first-order artificial viscosity defined by a local wave speed. Since the residual of an entropy equation is supposed to be vanishingly small in smooth regions (of the order of the Local Truncation Error) and arbitrarily large in shocks, the entropy viscosity is almost zero everywhere except the shocks, where it reaches the first-order upper bound. One- and two-dimensional benchmark test cases are presented for nonlinear hyperbolic scalar conservation laws and the system of compressible Euler equations. These tests demonstrate the satisfactory stability properties of the method and optimal convergence rates as well. All numerical solutions to the test problems agree well with the reference solutions found in the literature. We conclude that the new method developed in the present work is a valuable alternative to currently existing techniques of viscous stabilization.

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

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

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

2015-09-01

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

Spatial Decomposition of Translational Water–Water Correlation Entropy in Binding Pockets

PubMed Central

2015-01-01

A number of computational tools available today compute the thermodynamic properties of water at surfaces and in binding pockets by using inhomogeneous solvation theory (IST) to analyze explicit-solvent simulations. Such methods enable qualitative spatial mappings of both energy and entropy around a solute of interest and can also be applied quantitatively. However, the entropy estimates of existing methods have, to date, been almost entirely limited to the first-order terms in the IST’s entropy expansion. These first-order terms account for localization and orientation of water molecules in the field of the solute but not for the modification of water–water correlations by the solute. Here, we present an extension of the Grid Inhomogeneous Solvation Theory (GIST) approach which accounts for water–water translational correlations. The method involves rewriting the two-point density of water in terms of a conditional density and utilizes the efficient nearest-neighbor entropy estimation approach. Spatial maps of this second order term, for water in and around the synthetic host cucurbit[7]uril and in the binding pocket of the enzyme Factor Xa, reveal mainly negative contributions, indicating solute-induced water–water correlations relative to bulk water; particularly strong signals are obtained for sites at the entrances of cavities or pockets. This second-order term thus enters with the same, negative, sign as the first order translational and orientational terms. Numerical and convergence properties of the methodology are examined. PMID:26636620

An entropy maximization problem related to optical communication

NASA Technical Reports Server (NTRS)

Mceliece, R. J.; Rodemich, E. R.; Swanson, L.

1986-01-01

In relation to a problem in optical communication, the paper considers the general problem of maximizing the entropy of a stationary radom process that is subject to an average transition cost constraint. By using a recent result of Justesen and Hoholdt, an exact solution to the problem is presented and a class of finite state encoders that give a good approximation to the exact solution is suggested.

Entropy-Based Approach To Nonlinear Stability

NASA Technical Reports Server (NTRS)

Merriam, Marshal L.

1991-01-01

NASA technical memorandum suggests schemes for numerical solution of differential equations of flow made more accurate and robust by invoking second law of thermodynamics. Proposes instead of using artificial viscosity to suppress such unphysical solutions as spurious numerical oscillations and nonlinear instabilities, one should formulate equations so that rate of production of entropy within each cell of computational grid be nonnegative, as required by second law.

From Maximum Entropy Models to Non-Stationarity and Irreversibility

NASA Astrophysics Data System (ADS)

Cofre, Rodrigo; Cessac, Bruno; Maldonado, Cesar

The maximum entropy distribution can be obtained from a variational principle. This is important as a matter of principle and for the purpose of finding approximate solutions. One can exploit this fact to obtain relevant information about the underlying stochastic process. We report here in recent progress in three aspects to this approach.1- Biological systems are expected to show some degree of irreversibility in time. Based on the transfer matrix technique to find the spatio-temporal maximum entropy distribution, we build a framework to quantify the degree of irreversibility of any maximum entropy distribution.2- The maximum entropy solution is characterized by a functional called Gibbs free energy (solution of the variational principle). The Legendre transformation of this functional is the rate function, which controls the speed of convergence of empirical averages to their ergodic mean. We show how the correct description of this functional is determinant for a more rigorous characterization of first and higher order phase transitions.3- We assess the impact of a weak time-dependent external stimulus on the collective statistics of spiking neuronal networks. We show how to evaluate this impact on any higher order spatio-temporal correlation. RC supported by ERC advanced Grant ``Bridges'', BC: KEOPS ANR-CONICYT, Renvision and CM: CONICYT-FONDECYT No. 3140572.

Accuracy of topological entanglement entropy on finite cylinders.

PubMed

Jiang, Hong-Chen; Singh, Rajiv R P; Balents, Leon

2013-09-06

Topological phases are unique states of matter which support nonlocal excitations which behave as particles with fractional statistics. A universal characterization of gapped topological phases is provided by the topological entanglement entropy (TEE). We study the finite size corrections to the TEE by focusing on systems with a Z2 topological ordered state using density-matrix renormalization group and perturbative series expansions. We find that extrapolations of the TEE based on the Renyi entropies with a Renyi index of n≥2 suffer from much larger finite size corrections than do extrapolations based on the von Neumann entropy. In particular, when the circumference of the cylinder is about ten times the correlation length, the TEE obtained using von Neumann entropy has an error of order 10(-3), while for Renyi entropies it can even exceed 40%. We discuss the relevance of these findings to previous and future searches for topological ordered phases, including quantum spin liquids.

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

EPA Pesticide Factsheets

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

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

PubMed

Whiteside, T S; Hilal, S H; Brenner, A; Carreira, L A

2016-08-01

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

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

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

NASA Astrophysics Data System (ADS)

Thurner, Stefan; Hanel, Rudolf

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

Entropic Inference

NASA Astrophysics Data System (ADS)

Caticha, Ariel

2011-03-01

In this tutorial we review the essential arguments behing entropic inference. We focus on the epistemological notion of information and its relation to the Bayesian beliefs of rational agents. The problem of updating from a prior to a posterior probability distribution is tackled through an eliminative induction process that singles out the logarithmic relative entropy as the unique tool for inference. The resulting method of Maximum relative Entropy (ME), includes as special cases both MaxEnt and Bayes' rule, and therefore unifies the two themes of these workshops—the Maximum Entropy and the Bayesian methods—into a single general inference scheme.

On the on-shell: the action of AdS4 black holes

NASA Astrophysics Data System (ADS)

Halmagyi, Nick; Lal, Shailesh

2018-03-01

We compute the on-shell action of static, BPS black holes in AdS4 from N=2 gauged supergravity coupled to vector multiplets and show that for a certain class it is equal to minus the entropy of the black hole. Holographic renormalization is used to demonstrate that with Neumann boundary conditions on the scalar fields, the divergent and finite contributions from the asymptotic boundary vanish. The entropy arises from the extrinsic curvature on Σ g × S 1 evaluated at the horizon, where Σ g may have any genus g ≥ 0. This provides a clarification of the equivalence between the partition function of the twisted ABJM theory on Σ g × S 1 and the entropy of the dual black hole solutions. It also demonstrates that the complete entropy resides on the AdS2 × Σ g horizon geometry, implying the absence of hair for these gravity solutions.

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

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

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

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.

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

NASA Technical Reports Server (NTRS)

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

1986-01-01

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

Chapman Enskog-maximum entropy method on time-dependent neutron transport equation

NASA Astrophysics Data System (ADS)

Abdou, M. A.

2006-09-01

The time-dependent neutron transport equation in semi and infinite medium with linear anisotropic and Rayleigh scattering is proposed. The problem is solved by means of the flux-limited, Chapman Enskog-maximum entropy for obtaining the solution of the time-dependent neutron transport. The solution gives the neutron distribution density function which is used to compute numerically the radiant energy density E(x,t), net flux F(x,t) and reflectivity Rf. The behaviour of the approximate flux-limited maximum entropy neutron density function are compared with those found by other theories. Numerical calculations for the radiant energy, net flux and reflectivity of the proposed medium are calculated at different time and space.

Thermodynamics of the Sorption of Benzimidazoles on Octadecyl Silica Gel from Water-Methanol Eluents

NASA Astrophysics Data System (ADS)

Shafigulin, R. V.; Bulanova, A. V.

2018-02-01

The standard enthalpy and entropy component of transferring benzimidazoles from water-methanol solutions to surfaces of octadecyl silica gel are determined using reversed-phase high-performance liquid chromatography (RP HPLC). The dependences between the enthalpy and polarizability of the molecules of the studied benzimidazoles, the enthalpy and the entropy factor are studied, and the influence of the quantitative composition of the water-methanol solution on the enthalpy are studied.

Kerr-Newman black holes with string corrections

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

Charles, Anthony M.; Larsen, Finn

We study N = 2 supergravity with higher-derivative corrections that preserve the N = 2 supersymmetry and show that Kerr-Newman black holes are solutions to these theories. Modifications of the black hole entropy due to the higher derivatives are universal and apply even in the BPS and Schwarzschild limits. Our solutions and their entropy are greatly simplified by supersymmetry of the theory even though the black holes generally do not preserve any of the supersymmetry.

Kerr-Newman black holes with string corrections

DOE PAGES

Charles, Anthony M.; Larsen, Finn

2016-10-26

We study N = 2 supergravity with higher-derivative corrections that preserve the N = 2 supersymmetry and show that Kerr-Newman black holes are solutions to these theories. Modifications of the black hole entropy due to the higher derivatives are universal and apply even in the BPS and Schwarzschild limits. Our solutions and their entropy are greatly simplified by supersymmetry of the theory even though the black holes generally do not preserve any of the supersymmetry.

Accelerated exploration of multi-principal element alloys with solid solution phases

PubMed Central

Senkov, O.N.; Miller, J.D.; Miracle, D.B.; Woodward, C.

2015-01-01

Recent multi-principal element, high entropy alloy (HEA) development strategies vastly expand the number of candidate alloy systems, but also pose a new challenge—how to rapidly screen thousands of candidate alloy systems for targeted properties. Here we develop a new approach to rapidly assess structural metals by combining calculated phase diagrams with simple rules based on the phases present, their transformation temperatures and useful microstructures. We evaluate over 130,000 alloy systems, identifying promising compositions for more time-intensive experimental studies. We find the surprising result that solid solution alloys become less likely as the number of alloy elements increases. This contradicts the major premise of HEAs—that increased configurational entropy increases the stability of disordered solid solution phases. As the number of elements increases, the configurational entropy rises slowly while the probability of at least one pair of elements favouring formation of intermetallic compounds increases more rapidly, explaining this apparent contradiction. PMID:25739749

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

DTIC Science & Technology

2015-11-02

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

An Onsager Singularity Theorem for Turbulent Solutions of Compressible Euler Equations

NASA Astrophysics Data System (ADS)

Drivas, Theodore D.; Eyink, Gregory L.

2017-12-01

We prove that bounded weak solutions of the compressible Euler equations will conserve thermodynamic entropy unless the solution fields have sufficiently low space-time Besov regularity. A quantity measuring kinetic energy cascade will also vanish for such Euler solutions, unless the same singularity conditions are satisfied. It is shown furthermore that strong limits of solutions of compressible Navier-Stokes equations that are bounded and exhibit anomalous dissipation are weak Euler solutions. These inviscid limit solutions have non-negative anomalous entropy production and kinetic energy dissipation, with both vanishing when solutions are above the critical degree of Besov regularity. Stationary, planar shocks in Euclidean space with an ideal-gas equation of state provide simple examples that satisfy the conditions of our theorems and which demonstrate sharpness of our L 3-based conditions. These conditions involve space-time Besov regularity, but we show that they are satisfied by Euler solutions that possess similar space regularity uniformly in time.

Measure-valued solutions to the complete Euler system revisited

NASA Astrophysics Data System (ADS)

Březina, Jan; Feireisl, Eduard

2018-06-01

We consider the complete Euler system describing the time evolution of a general inviscid compressible fluid. We introduce a new concept of measure-valued solution based on the total energy balance and entropy inequality for the physical entropy without any renormalization. This class of so-called dissipative measure-valued solutions is large enough to include the vanishing dissipation limits of the Navier-Stokes-Fourier system. Our main result states that any sequence of weak solutions to the Navier-Stokes-Fourier system with vanishing viscosity and heat conductivity coefficients generates a dissipative measure-valued solution of the Euler system under some physically grounded constitutive relations. Finally, we discuss the same asymptotic limit for the bi-velocity fluid model introduced by H.Brenner.

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

NASA Astrophysics Data System (ADS)

Gadjiev, Bahruz; Progulova, Tatiana

2015-01-01

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

Third-order dissipative hydrodynamics from the entropy principle

NASA Astrophysics Data System (ADS)

El, Andrej; Xu, Zhe; Greiner, Carsten

2010-06-01

We review the entropy based derivation of third-order hydrodynamic equations and compare their solutions in one-dimensional boost-invariant geometry with calculations by the partonic cascade BAMPS. We demonstrate that Grad's approximation, which underlies the derivation of both Israel-Stewart and third-order equations, describes the transverse spectra from BAMPS with high accuracy. At the same time solutions of third-order equations are much closer to BAMPS results than solutions of Israel-Stewart equations. Introducing a resummation scheme for all higher-oder corrections to one-dimensional hydrodynamic equation we demonstrate the importance of higher-order terms if the Knudsen number is large.

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.

Geometric entropy and edge modes of the electromagnetic field

NASA Astrophysics Data System (ADS)

Donnelly, William; Wall, Aron C.

2016-11-01

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

Quantum-state reconstruction by maximizing likelihood and entropy.

PubMed

Teo, Yong Siah; Zhu, Huangjun; Englert, Berthold-Georg; Řeháček, Jaroslav; Hradil, Zdeněk

2011-07-08

Quantum-state reconstruction on a finite number of copies of a quantum system with informationally incomplete measurements, as a rule, does not yield a unique result. We derive a reconstruction scheme where both the likelihood and the von Neumann entropy functionals are maximized in order to systematically select the most-likely estimator with the largest entropy, that is, the least-bias estimator, consistent with a given set of measurement data. This is equivalent to the joint consideration of our partial knowledge and ignorance about the ensemble to reconstruct its identity. An interesting structure of such estimators will also be explored.

Mechanical transduction via a single soft polymer

NASA Astrophysics Data System (ADS)

Hou, Ruizheng; Wang, Nan; Bao, Weizhu; Wang, Zhisong

2018-04-01

Molecular machines from biology and nanotechnology often depend on soft structures to perform mechanical functions, but the underlying mechanisms and advantages or disadvantages over rigid structures are not fully understood. We report here a rigorous study of mechanical transduction along a single soft polymer based on exact solutions to the realistic three-dimensional wormlike-chain model and augmented with analytical relations derived from simpler polymer models. The results reveal surprisingly that a soft polymer with vanishingly small persistence length below a single chemical bond still transduces biased displacement and mechanical work up to practically significant amounts. This "soft" approach possesses unique advantages over the conventional wisdom of rigidity-based transduction, and potentially leads to a unified mechanism for effective allosterylike transduction and relay of mechanical actions, information, control, and molecules from one position to another in molecular devices and motors. This study also identifies an entropy limit unique to the soft transduction, and thereby suggests a possibility of detecting higher efficiency for kinesin motor and mutants in future experiments.

Numerical solutions of the semiclassical Boltzmann ellipsoidal-statistical kinetic model equation

PubMed Central

Yang, Jaw-Yen; Yan, Chin-Yuan; Huang, Juan-Chen; Li, Zhihui

2014-01-01

Computations of rarefied gas dynamical flows governed by the semiclassical Boltzmann ellipsoidal-statistical (ES) kinetic model equation using an accurate numerical method are presented. The semiclassical ES model was derived through the maximum entropy principle and conserves not only the mass, momentum and energy, but also contains additional higher order moments that differ from the standard quantum distributions. A different decoding procedure to obtain the necessary parameters for determining the ES distribution is also devised. The numerical method in phase space combines the discrete-ordinate method in momentum space and the high-resolution shock capturing method in physical space. Numerical solutions of two-dimensional Riemann problems for two configurations covering various degrees of rarefaction are presented and various contours of the quantities unique to this new model are illustrated. When the relaxation time becomes very small, the main flow features a display similar to that of ideal quantum gas dynamics, and the present solutions are found to be consistent with existing calculations for classical gas. The effect of a parameter that permits an adjustable Prandtl number in the flow is also studied. PMID:25104904

Fast Maximum Entropy Moment Closure Approach to Solving the Boltzmann Equation

NASA Astrophysics Data System (ADS)

Summy, Dustin; Pullin, Dale

2015-11-01

We describe a method for a moment-based solution of the Boltzmann Equation (BE). This is applicable to an arbitrary set of velocity moments whose transport is governed by partial-differential equations (PDEs) derived from the BE. The equations are unclosed, containing both higher-order moments and molecular-collision terms. These are evaluated using a maximum-entropy reconstruction of the velocity distribution function f (c , x , t) , from the known moments, within a finite-box domain of single-particle velocity (c) space. Use of a finite-domain alleviates known problems (Junk and Unterreiter, Continuum Mech. Thermodyn., 2002) concerning existence and uniqueness of the reconstruction. Unclosed moments are evaluated with quadrature while collision terms are calculated using any desired method. This allows integration of the moment PDEs in time. The high computational cost of the general method is greatly reduced by careful choice of the velocity moments, allowing the necessary integrals to be reduced from three- to one-dimensional in the case of strictly 1D flows. A method to extend this enhancement to fully 3D flows is discussed. Comparison with relaxation and shock-wave problems using the DSMC method will be presented. Partially supported by NSF grant DMS-1418903.

Exact solution of the hidden Markov processes.

PubMed

Saakian, David B

2017-11-01

We write a master equation for the distributions related to hidden Markov processes (HMPs) and solve it using a functional equation. Thus the solution of HMPs is mapped exactly to the solution of the functional equation. For a general case the latter can be solved only numerically. We derive an exact expression for the entropy of HMPs. Our expression for the entropy is an alternative to the ones given before by the solution of integral equations. The exact solution is possible because actually the model can be considered as a generalized random walk on a one-dimensional strip. While we give the solution for the two second-order matrices, our solution can be easily generalized for the L values of the Markov process and M values of observables: We should be able to solve a system of L functional equations in the space of dimension M-1.

Exact solution of the hidden Markov processes

NASA Astrophysics Data System (ADS)

Saakian, David B.

2017-11-01

We write a master equation for the distributions related to hidden Markov processes (HMPs) and solve it using a functional equation. Thus the solution of HMPs is mapped exactly to the solution of the functional equation. For a general case the latter can be solved only numerically. We derive an exact expression for the entropy of HMPs. Our expression for the entropy is an alternative to the ones given before by the solution of integral equations. The exact solution is possible because actually the model can be considered as a generalized random walk on a one-dimensional strip. While we give the solution for the two second-order matrices, our solution can be easily generalized for the L values of the Markov process and M values of observables: We should be able to solve a system of L functional equations in the space of dimension M -1 .

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

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

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.

Exact Maximum-Entropy Estimation with Feynman Diagrams

NASA Astrophysics Data System (ADS)

Netser Zernik, Amitai; Schlank, Tomer M.; Tessler, Ran J.

2018-02-01

A longstanding open problem in statistics is finding an explicit expression for the probability measure which maximizes entropy with respect to given constraints. In this paper a solution to this problem is found, using perturbative Feynman calculus. The explicit expression is given as a sum over weighted trees.

Maximum entropy method applied to deblurring images on a MasPar MP-1 computer

NASA Technical Reports Server (NTRS)

Bonavito, N. L.; Dorband, John; Busse, Tim

1991-01-01

A statistical inference method based on the principle of maximum entropy is developed for the purpose of enhancing and restoring satellite images. The proposed maximum entropy image restoration method is shown to overcome the difficulties associated with image restoration and provide the smoothest and most appropriate solution consistent with the measured data. An implementation of the method on the MP-1 computer is described, and results of tests on simulated data are presented.

Thermodynamical properties of hairy black holes in n spacetime dimensions

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

Nadalini, Mario; Vanzo, Luciano; Zerbini, Sergio

The issue concerning the existence of exact black hole solutions in the presence of a nonvanishing cosmological constant and scalar fields is reconsidered. With regard to this, in investigating no-hair theorem violations, exact solutions of gravity having as a source an interacting and conformally coupled scalar field are revisited in arbitrary dimensional nonasymptotically flat space-times. New and known hairy black hole solutions are discussed. The thermodynamical properties associated with these solutions are investigated and the invariance of the black hole entropy with respect to different conformal frames is proved. The issue of the positivity of the entropy is discussed andmore » resolved for the case of black holes immersed in de Sitter space.« less

A maximum entropy thermodynamics of small systems.

PubMed

Dixit, Purushottam D

2013-05-14

We present a maximum entropy approach to analyze the state space of a small system in contact with a large bath, e.g., a solvated macromolecular system. For the solute, the fluctuations around the mean values of observables are not negligible and the probability distribution P(r) of the state space depends on the intricate details of the interaction of the solute with the solvent. Here, we employ a superstatistical approach: P(r) is expressed as a marginal distribution summed over the variation in β, the inverse temperature of the solute. The joint distribution P(β, r) is estimated by maximizing its entropy. We also calculate the first order system-size corrections to the canonical ensemble description of the state space. We test the development on a simple harmonic oscillator interacting with two baths with very different chemical identities, viz., (a) Lennard-Jones particles and (b) water molecules. In both cases, our method captures the state space of the oscillator sufficiently well. Future directions and connections with traditional statistical mechanics are discussed.

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.

Entropy production of active particles and for particles in active baths

NASA Astrophysics Data System (ADS)

Pietzonka, Patrick; Seifert, Udo

2018-01-01

Entropy production of an active particle in an external potential is identified through a thermodynamically consistent minimal lattice model that includes the chemical reaction providing the propulsion and ordinary translational noise. In the continuum limit, a unique expression follows, comprising a direct contribution from the active process and an indirect contribution from ordinary diffusive motion. From the corresponding Langevin equation, this physical entropy production cannot be inferred through the conventional, yet here ambiguous, comparison of forward and time-reversed trajectories. Generalizations to several interacting active particles and passive particles in a bath of active ones are presented explicitly, further ones are briefly indicated.

The convergence rate of approximate solutions for nonlinear scalar conservation laws

NASA Technical Reports Server (NTRS)

Nessyahu, Haim; Tadmor, Eitan

1991-01-01

The convergence rate is discussed of approximate solutions for the nonlinear scalar conservation law. The linear convergence theory is extended into a weak regime. The extension is based on the usual two ingredients of stability and consistency. On the one hand, the counterexamples show that one must strengthen the linearized L(sup 2)-stability requirement. It is assumed that the approximate solutions are Lip(sup +)-stable in the sense that they satisfy a one-sided Lipschitz condition, in agreement with Oleinik's E-condition for the entropy solution. On the other hand, the lack of smoothness requires to weaken the consistency requirement, which is measured in the Lip'-(semi)norm. It is proved for Lip(sup +)-stable approximate solutions, that their Lip'convergence rate to the entropy solution is of the same order as their Lip'-consistency. The Lip'-convergence rate is then converted into stronger L(sup p) convergence rate estimates.

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.

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.

Conserved charges of minimal massive gravity coupled to scalar field

NASA Astrophysics Data System (ADS)

Setare, M. R.; Adami, H.

2018-02-01

Recently, the theory of topologically massive gravity non-minimally coupled to a scalar field has been proposed, which comes from the Lorentz-Chern-Simons theory (JHEP 06, 113, 2015), a torsion-free theory. We extend this theory by adding an extra term which makes the torsion to be non-zero. We show that the BTZ spacetime is a particular solution to this theory in the case where the scalar field is constant. The quasi-local conserved charge is defined by the concept of the generalized off-shell ADT current. Also a general formula is found for the entropy of the stationary black hole solution in context of the considered theory. The obtained formulas are applied to the BTZ black hole solution in order to obtain the energy, the angular momentum and the entropy of this solution. The central extension term, the central charges and the eigenvalues of the Virasoro algebra generators for the BTZ black hole solution are thus obtained. The energy and the angular momentum of the BTZ black hole using the eigenvalues of the Virasoro algebra generators are calculated. Also, using the Cardy formula, the entropy of the BTZ black hole is found. It is found that the results obtained in two different ways exactly match, just as expected.

Vanishing Viscosity Approach to the Compressible Euler Equations for Transonic Nozzle and Spherically Symmetric Flows

NASA Astrophysics Data System (ADS)

Chen, Gui-Qiang G.; Schrecker, Matthew R. I.

2018-04-01

We are concerned with globally defined entropy solutions to the Euler equations for compressible fluid flows in transonic nozzles with general cross-sectional areas. Such nozzles include the de Laval nozzles and other more general nozzles whose cross-sectional area functions are allowed at the nozzle ends to be either zero (closed ends) or infinity (unbounded ends). To achieve this, in this paper, we develop a vanishing viscosity method to construct globally defined approximate solutions and then establish essential uniform estimates in weighted L p norms for the whole range of physical adiabatic exponents γ\\in (1, ∞) , so that the viscosity approximate solutions satisfy the general L p compensated compactness framework. The viscosity method is designed to incorporate artificial viscosity terms with the natural Dirichlet boundary conditions to ensure the uniform estimates. Then such estimates lead to both the convergence of the approximate solutions and the existence theory of globally defined finite-energy entropy solutions to the Euler equations for transonic flows that may have different end-states in the class of nozzles with general cross-sectional areas for all γ\\in (1, ∞) . The approach and techniques developed here apply to other problems with similar difficulties. In particular, we successfully apply them to construct globally defined spherically symmetric entropy solutions to the Euler equations for all γ\\in (1, ∞).

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.

State fusion entropy for continuous and site-specific analysis of landslide stability changing regularities

NASA Astrophysics Data System (ADS)

Liu, Yong; Qin, Zhimeng; Hu, Baodan; Feng, Shuai

2018-04-01

Stability analysis is of great significance to landslide hazard prevention, especially the dynamic stability. However, many existing stability analysis methods are difficult to analyse the continuous landslide stability and its changing regularities in a uniform criterion due to the unique landslide geological conditions. Based on the relationship between displacement monitoring data, deformation states and landslide stability, a state fusion entropy method is herein proposed to derive landslide instability through a comprehensive multi-attribute entropy analysis of deformation states, which are defined by a proposed joint clustering method combining K-means and a cloud model. Taking Xintan landslide as the detailed case study, cumulative state fusion entropy presents an obvious increasing trend after the landslide entered accelerative deformation stage and historical maxima match highly with landslide macroscopic deformation behaviours in key time nodes. Reasonable results are also obtained in its application to several other landslides in the Three Gorges Reservoir in China. Combined with field survey, state fusion entropy may serve for assessing landslide stability and judging landslide evolutionary stages.

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

NASA Astrophysics Data System (ADS)

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

2013-11-01

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

Partial knowledge, entropy, and estimation

PubMed Central

MacQueen, James; Marschak, Jacob

1975-01-01

In a growing body of literature, available partial knowledge is used to estimate the prior probability distribution p≡(p1,...,pn) by maximizing entropy H(p)≡-Σpi log pi, subject to constraints on p which express that partial knowledge. The method has been applied to distributions of income, of traffic, of stock-price changes, and of types of brand-article purchases. We shall respond to two justifications given for the method: (α) It is “conservative,” and therefore good, to maximize “uncertainty,” as (uniquely) represented by the entropy parameter. (β) One should apply the mathematics of statistical thermodynamics, which implies that the most probable distribution has highest entropy. Reason (α) is rejected. Reason (β) is valid when “complete ignorance” is defined in a particular way and both the constraint and the estimator's loss function are of certain kinds. PMID:16578733

Entropic criterion for model selection

NASA Astrophysics Data System (ADS)

Tseng, Chih-Yuan

2006-10-01

Model or variable selection is usually achieved through ranking models according to the increasing order of preference. One of methods is applying Kullback-Leibler distance or relative entropy as a selection criterion. Yet that will raise two questions, why use this criterion and are there any other criteria. Besides, conventional approaches require a reference prior, which is usually difficult to get. Following the logic of inductive inference proposed by Caticha [Relative entropy and inductive inference, in: G. Erickson, Y. Zhai (Eds.), Bayesian Inference and Maximum Entropy Methods in Science and Engineering, AIP Conference Proceedings, vol. 707, 2004 (available from arXiv.org/abs/physics/0311093)], we show relative entropy to be a unique criterion, which requires no prior information and can be applied to different fields. We examine this criterion by considering a physical problem, simple fluids, and results are promising.

Entropy solutions for a nonlinear parabolic problems with lower order term in Orlicz spaces

NASA Astrophysics Data System (ADS)

Mabdaoui, M.; Moussa, H.; Rhoudaf, M.

2017-03-01

We shall give the proof of existence results for the entropy solutions of the following nonlinear parabolic problem ... where A is a Leray-Lions operator having a growth not necessarily of polynomial type. The lower order term Φ :Ω × (0,T)× R→ R^N is a Carathéodory function, for a.e. (x,t)in Q_T and for all sin R, satisfying only a growth condition and the right hand side f belongs to L^1(Q_T).

Microscopic entropy of the three-dimensional rotating black hole of Bergshoeff-Hohm-Townsend massive gravity

NASA Astrophysics Data System (ADS)

Giribet, Gaston; Oliva, Julio; Tempo, David; Troncoso, Ricardo

2009-12-01

Asymptotically anti-de Sitter rotating black holes for the Bergshoeff-Hohm-Townsend massive gravity theory in three dimensions are considered. In the special case when the theory admits a unique maximally symmetric solution, apart from the mass and the angular momentum, the black hole is described by an independent “gravitational hair” parameter, which provides a negative lower bound for the mass. This bound is saturated at the extremal case, and since the temperature and the semiclassical entropy vanish, it is naturally regarded as the ground state. The absence of a global charge associated with the gravitational hair parameter reflects itself through the first law of thermodynamics in the fact that the variation of this parameter can be consistently reabsorbed by a shift of the global charges, giving further support to consider the extremal case as the ground state. The rotating black hole fits within relaxed asymptotic conditions as compared with the ones of Brown and Henneaux, such that they are invariant under the standard asymptotic symmetries spanned by two copies of the Virasoro generators, and the algebra of the conserved charges acquires a central extension. Then it is shown that Strominger’s holographic computation for general relativity can also be extended to the Bergshoeff-Hohm-Townsend theory; i.e., assuming that the quantum theory could be consistently described by a dual conformal field theory at the boundary, the black hole entropy can be microscopically computed from the asymptotic growth of the number of states according to Cardy’s formula, in exact agreement with the semiclassical result.

Paramagnetic and glass transitions in sudoku

NASA Astrophysics Data System (ADS)

Williams, A.; Ackland, G. J.

2012-09-01

We study the statistical mechanics of a model glassy system based on sudoku, a familiar and popular mathematical puzzle. Sudoku puzzles provide a very rare example of a class of frustrated systems with a unique ground state without symmetry. Here, the puzzle is recast as a thermodynamic system where the number of violated rules defines the energy. We use Monte Carlo simulation to show that the “sudoku Hamiltonian” exhibits two transitions as a function of temperature, a paramagnetic, and a glass transition. Of these, the intermediate condensed phase is the only one that visits the ground state (i.e., it solves the puzzle, though this is not the purpose of the study). Both transitions are associated with an entropy change, paramagnetism measured from the dynamics of the Monte Carlo run, showing a peak in specific heat, while the residual glass entropy is determined by finding multiple instances of the glass by repeated annealing. There are relatively few such simple models for frustrated or glassy systems that exhibit both ordering and glass transitions; sudoku puzzles are unique for the ease with which they can be obtained, with the proof of the existence of a unique ground state via the satisfiability of all constraints. Simulations suggest that in the glass phase there is an increase in information entropy with lowering temperature. In fact, we have shown that sudoku puzzles have the type of rugged energy landscape with multiple minima that typifies glasses in many physical systems. This puzzling result is a manifestation of the paradox of the residual glass entropy. These readily available puzzles can now be used as solvable model Hamiltonian systems for studying the glass transition.

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

Maximum-Entropy Inference with a Programmable Annealer

PubMed Central

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

2016-01-01

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

Music viewed by its entropy content: A novel window for comparative analysis.

PubMed

Febres, Gerardo; Jaffe, Klaus

2017-01-01

Polyphonic music files were analyzed using the set of symbols that produced the Minimal Entropy Description, which we call the Fundamental Scale. This allowed us to create a novel space to represent music pieces by developing: (a) a method to adjust a textual description from its original scale of observation to an arbitrarily selected scale, (b) a method to model the structure of any textual description based on the shape of the symbol frequency profiles, and (c) the concept of higher order entropy as the entropy associated with the deviations of a frequency-ranked symbol profile from a perfect Zipfian profile. We call this diversity index the '2nd Order Entropy'. Applying these methods to a variety of musical pieces showed how the space of 'symbolic specific diversity-entropy' and that of '2nd order entropy' captures characteristics that are unique to each music type, style, composer and genre. Some clustering of these properties around each musical category is shown. These methods allow us to visualize a historic trajectory of academic music across this space, from medieval to contemporary academic music. We show that the description of musical structures using entropy, symbol frequency profiles and specific symbolic diversity allows us to characterize traditional and popular expressions of music. These classification techniques promise to be useful in other disciplines for pattern recognition and machine learning.

Entropy-Stabilized Oxides: Explorations of a Novel Class of Multicomponent Materials

NASA Astrophysics Data System (ADS)

Rost, Christina Mary

An ever-present challenge for scientists and engineers is to develop new materials that are innovative enough to set a new technological precedent and maintain application relevance for a substantial timeframe. There are many ways in which materials are exploited for new or improved properties, including but not limited to compositional substitution, doping, strain induction, or synthesis variation. The call for the Materials Genome Initiative has invoked the combined effort between theoreticians, experimentalists and industrialists to explore and apply material systems never before seen. One such strategy for new materials exploration is the development of high entropy alloys (HEAs). In HEAs, the addition of five or more component materials increases configurational entropy such that the resulting system contains fewer phases than traditionally expected, most of which are solid solutions. Research in this field is continuing to find new and exciting properties, with high potential for technological implementation. This thesis extends the idea of HEAs to oxide materials -- that configurational disorder can be compositionally engineered into complex oxide solid solutions. This work narrates a series of exploratory studies intended as gateways to many possible avenues of further research on a new class of materials called Entropy-Stabilized Oxides (ESOs). Chapter one summarizes the inspiration for this work and provides some basic background thermodynamics. The difficult task of materials development and some common approaches to such a task are discussed. Chapter two describes the primary experimental methods used in this work and their generalized parameters. Chapter three contains original work published in Nature Communications. This chapter explains a series of rigorous experiments on a five-component oxide formulation, J14 a rocksalt structure containing equal amounts of Mg, Co, Cu, Ni and Zn randomly distributed among the cation sublattice, and oxygen on the anion sublattice. Here it is demonstrated beyond reasonable doubt that entropy can drive a reversible transformation between a multi-phase and single-phase state. Additional characterization finds the cation distributions of the prototype ESO proven to be random and homogeneous. Chapter four focuses on the measurement and analysis of extended x-ray absorption fine structure of four of the five cation species present in the prototype ESO composition J14. It is found that the local disorder around each absorbing cation becomes averaged into the unit cell structure as soon as the second coordination shell, and maintained that the ESO composition is a solid solution on the smallest possible length scale. Chapter five explores the hypothesis that PLD provides sufficient energy to overcome kinetic and thermodynamic barriers due to temperature limitations of bulk synthesis, making additional ESOs accessible; including, but not limited to, those compositions that do not form a solid solution under normal synthesis conditions up to 1650 °C and compositions with more than five different cation species. Here, three additional compositions--those only stable in thin film form--are presented. Chapter six discusses the finding that systematic thin film growth of an entropy-stabilized host containing a sixth component element results in lattice distortion changes with deposition temperature. Identical growth conditions of the solitary host find a unique change in lattice parameter between 350 °C to 400 °C where the out-of-plane lattice constant shifts discretely from a small value to a large one. Several experiments are undertaken to isolate the cause for this ongoing trend. Specific compositional trends are discussed, substrate effects are negated, pressure effects are explored, and a hypothesis of competition between cation oxidation states is formulated. Chapter seven includes concluding remarks and a few possibilities for future work.

Harmonic analysis of electric locomotive and traction power system based on wavelet singular entropy

NASA Astrophysics Data System (ADS)

Dun, Xiaohong

2018-05-01

With the rapid development of high-speed railway and heavy-haul transport, the locomotive and traction power system has become the main harmonic source of China's power grid. In response to this phenomenon, the system's power quality issues need timely monitoring, assessment and governance. Wavelet singular entropy is an organic combination of wavelet transform, singular value decomposition and information entropy theory, which combines the unique advantages of the three in signal processing: the time-frequency local characteristics of wavelet transform, singular value decomposition explores the basic modal characteristics of data, and information entropy quantifies the feature data. Based on the theory of singular value decomposition, the wavelet coefficient matrix after wavelet transform is decomposed into a series of singular values that can reflect the basic characteristics of the original coefficient matrix. Then the statistical properties of information entropy are used to analyze the uncertainty of the singular value set, so as to give a definite measurement of the complexity of the original signal. It can be said that wavelet entropy has a good application prospect in fault detection, classification and protection. The mat lab simulation shows that the use of wavelet singular entropy on the locomotive and traction power system harmonic analysis is effective.

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.

Dynamics of non-stationary processes that follow the maximum of the Rényi entropy principle.

PubMed

Shalymov, Dmitry S; Fradkov, Alexander L

2016-01-01

We propose dynamics equations which describe the behaviour of non-stationary processes that follow the maximum Rényi entropy principle. The equations are derived on the basis of the speed-gradient principle originated in the control theory. The maximum of the Rényi entropy principle is analysed for discrete and continuous cases, and both a discrete random variable and probability density function (PDF) are used. We consider mass conservation and energy conservation constraints and demonstrate the uniqueness of the limit distribution and asymptotic convergence of the PDF for both cases. The coincidence of the limit distribution of the proposed equations with the Rényi distribution is examined.

Dynamics of non-stationary processes that follow the maximum of the Rényi entropy principle

PubMed Central

2016-01-01

We propose dynamics equations which describe the behaviour of non-stationary processes that follow the maximum Rényi entropy principle. The equations are derived on the basis of the speed-gradient principle originated in the control theory. The maximum of the Rényi entropy principle is analysed for discrete and continuous cases, and both a discrete random variable and probability density function (PDF) are used. We consider mass conservation and energy conservation constraints and demonstrate the uniqueness of the limit distribution and asymptotic convergence of the PDF for both cases. The coincidence of the limit distribution of the proposed equations with the Rényi distribution is examined. PMID:26997886

Hydration entropy change from the hard sphere model.

PubMed

Graziano, Giuseppe; Lee, Byungkook

2002-12-10

The gas to liquid transfer entropy change for a pure non-polar liquid can be calculated quite accurately using a hard sphere model that obeys the Carnahan-Starling equation of state. The same procedure fails to produce a reasonable value for hydrogen bonding liquids such as water, methanol and ethanol. However, the size of the molecules increases when the hydrogen bonds are turned off to produce the hard sphere system and the volume packing density rises. We show here that the hard sphere system that has this increased packing density reproduces the experimental transfer entropy values rather well. The gas to water transfer entropy values for small non-polar hydrocarbons is also not reproduced by a hard sphere model, whether one uses the normal (2.8 A diameter) or the increased (3.2 A) size for water. At least part of the reason that the hard sphere model with 2.8 A size water produces too small entropy change is that the size of water is too small for a system without hydrogen bonds. The reason that the 3.2 A model also produces too small entropy values is that this is an overly crowded system and that the free volume introduced in the system by the addition of a solute molecule produces too much of a relief to this crowding. A hard sphere model, in which the free volume increase is limited by requiring that the average surface-to-surface distance between the solute and water molecules is the same as that between the increased-size water molecules, does approximately reproduce the experimental hydration entropy values. Copyright 2002 Elsevier Science B.V.

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

Entropy from State Probabilities: Hydration Entropy of Cations

PubMed Central

2013-01-01

Entropy is an important energetic quantity determining the progression of chemical processes. We propose a new approach to obtain hydration entropy directly from probability density functions in state space. We demonstrate the validity of our approach for a series of cations in aqueous solution. Extensive validation of simulation results was performed. Our approach does not make prior assumptions about the shape of the potential energy landscape and is capable of calculating accurate hydration entropy values. Sampling times in the low nanosecond range are sufficient for the investigated ionic systems. Although the presented strategy is at the moment limited to systems for which a scalar order parameter can be derived, this is not a principal limitation of the method. The strategy presented is applicable to any chemical system where sufficient sampling of conformational space is accessible, for example, by computer simulations. PMID:23651109

Entanglement entropy of electromagnetic edge modes.

PubMed

Donnelly, William; Wall, Aron C

2015-03-20

The vacuum entanglement entropy of Maxwell theory, when evaluated by standard methods, contains an unexpected term with no known statistical interpretation. We resolve this two-decades old puzzle by showing that this term is the entanglement entropy of edge modes: classical solutions determined by the electric field normal to the entangling surface. We explain how the heat kernel regularization applied to this term leads to the negative divergent expression found by Kabat. This calculation also resolves a recent puzzle concerning the logarithmic divergences of gauge fields in 3+1 dimensions.

Dissipative behavior of some fully non-linear KdV-type equations

NASA Astrophysics Data System (ADS)

Brenier, Yann; Levy, Doron

2000-03-01

The KdV equation can be considered as a special case of the general equation u t+f(u) x-δg(u xx) x=0, δ>0, where f is non-linear and g is linear, namely f( u)= u2/2 and g( v)= v. As the parameter δ tends to 0, the dispersive behavior of the KdV equation has been throughly investigated (see, e.g., [P.G. Drazin, Solitons, London Math. Soc. Lect. Note Ser. 85, Cambridge University Press, Cambridge, 1983; P.D. Lax, C.D. Levermore, The small dispersion limit of the Korteweg-de Vries equation, III, Commun. Pure Appl. Math. 36 (1983) 809-829; G.B. Whitham, Linear and Nonlinear Waves, Wiley/Interscience, New York, 1974] and the references therein). We show through numerical evidence that a completely different, dissipative behavior occurs when g is non-linear, namely when g is an even concave function such as g( v)=-∣ v∣ or g( v)=- v2. In particular, our numerical results hint that as δ→0 the solutions strongly converge to the unique entropy solution of the formal limit equation, in total contrast with the solutions of the KdV equation.

Exact solutions for the entropy production rate of several irreversible processes.

PubMed

Ross, John; Vlad, Marcel O

2005-11-24

We investigate thermal conduction described by Newton's law of cooling and by Fourier's transport equation and chemical reactions based on mass action kinetics where we detail a simple example of a reaction mechanism with one intermediate. In these cases we derive exact expressions for the entropy production rate and its differential. We show that at a stationary state the entropy production rate is an extremum if and only if the stationary state is a state of thermodynamic equilibrium. These results are exact and independent of any expansions of the entropy production rate. In the case of thermal conduction we compare our exact approach with the conventional approach based on the expansion of the entropy production rate near equilibrium. If we expand the entropy production rate in a series and keep terms up to the third order in the deviation variables and then differentiate, we find out that the entropy production rate is not an extremum at a nonequilibrium steady state. If there is a strict proportionality between fluxes and forces, then the entropy production rate is an extremum at the stationary state even if the stationary state is far away from equilibrium.

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.

Unification of field theory and maximum entropy methods for learning probability densities

NASA Astrophysics Data System (ADS)

Kinney, Justin B.

2015-09-01

The need to estimate smooth probability distributions (a.k.a. probability densities) from finite sampled data is ubiquitous in science. Many approaches to this problem have been described, but none is yet regarded as providing a definitive solution. Maximum entropy estimation and Bayesian field theory are two such approaches. Both have origins in statistical physics, but the relationship between them has remained unclear. Here I unify these two methods by showing that every maximum entropy density estimate can be recovered in the infinite smoothness limit of an appropriate Bayesian field theory. I also show that Bayesian field theory estimation can be performed without imposing any boundary conditions on candidate densities, and that the infinite smoothness limit of these theories recovers the most common types of maximum entropy estimates. Bayesian field theory thus provides a natural test of the maximum entropy null hypothesis and, furthermore, returns an alternative (lower entropy) density estimate when the maximum entropy hypothesis is falsified. The computations necessary for this approach can be performed rapidly for one-dimensional data, and software for doing this is provided.

Unification of field theory and maximum entropy methods for learning probability densities.

PubMed

Kinney, Justin B

2015-09-01

The need to estimate smooth probability distributions (a.k.a. probability densities) from finite sampled data is ubiquitous in science. Many approaches to this problem have been described, but none is yet regarded as providing a definitive solution. Maximum entropy estimation and Bayesian field theory are two such approaches. Both have origins in statistical physics, but the relationship between them has remained unclear. Here I unify these two methods by showing that every maximum entropy density estimate can be recovered in the infinite smoothness limit of an appropriate Bayesian field theory. I also show that Bayesian field theory estimation can be performed without imposing any boundary conditions on candidate densities, and that the infinite smoothness limit of these theories recovers the most common types of maximum entropy estimates. Bayesian field theory thus provides a natural test of the maximum entropy null hypothesis and, furthermore, returns an alternative (lower entropy) density estimate when the maximum entropy hypothesis is falsified. The computations necessary for this approach can be performed rapidly for one-dimensional data, and software for doing this is provided.

Minimal entropy probability paths between genome families.

PubMed

Ahlbrandt, Calvin; Benson, Gary; Casey, William

2004-05-01

We develop a metric for probability distributions with applications to biological sequence analysis. Our distance metric is obtained by minimizing a functional defined on the class of paths over probability measures on N categories. The underlying mathematical theory is connected to a constrained problem in the calculus of variations. The solution presented is a numerical solution, which approximates the true solution in a set of cases called rich paths where none of the components of the path is zero. The functional to be minimized is motivated by entropy considerations, reflecting the idea that nature might efficiently carry out mutations of genome sequences in such a way that the increase in entropy involved in transformation is as small as possible. We characterize sequences by frequency profiles or probability vectors, in the case of DNA where N is 4 and the components of the probability vector are the frequency of occurrence of each of the bases A, C, G and T. Given two probability vectors a and b, we define a distance function based as the infimum of path integrals of the entropy function H( p) over all admissible paths p(t), 0 < or = t< or =1, with p(t) a probability vector such that p(0)=a and p(1)=b. If the probability paths p(t) are parameterized as y(s) in terms of arc length s and the optimal path is smooth with arc length L, then smooth and "rich" optimal probability paths may be numerically estimated by a hybrid method of iterating Newton's method on solutions of a two point boundary value problem, with unknown distance L between the abscissas, for the Euler-Lagrange equations resulting from a multiplier rule for the constrained optimization problem together with linear regression to improve the arc length estimate L. Matlab code for these numerical methods is provided which works only for "rich" optimal probability vectors. These methods motivate a definition of an elementary distance function which is easier and faster to calculate, works on non-rich vectors, does not involve variational theory and does not involve differential equations, but is a better approximation of the minimal entropy path distance than the distance //b-a//(2). We compute minimal entropy distance matrices for examples of DNA myostatin genes and amino-acid sequences across several species. Output tree dendograms for our minimal entropy metric are compared with dendograms based on BLAST and BLAST identity scores.

Entropy Generation/Availability Energy Loss Analysis Inside MIT Gas Spring and "Two Space" Test Rigs

NASA Technical Reports Server (NTRS)

Ebiana, Asuquo B.; Savadekar, Rupesh T.; Patel, Kaushal V.

2006-01-01

The results of the entropy generation and availability energy loss analysis under conditions of oscillating pressure and oscillating helium gas flow in two Massachusetts Institute of Technology (MIT) test rigs piston-cylinder and piston-cylinder-heat exchanger are presented. Two solution domains, the gas spring (single-space) in the piston-cylinder test rig and the gas spring + heat exchanger (two-space) in the piston-cylinder-heat exchanger test rig are of interest. Sage and CFD-ACE+ commercial numerical codes are used to obtain 1-D and 2-D computer models, respectively, of each of the two solution domains and to simulate the oscillating gas flow and heat transfer effects in these domains. Second law analysis is used to characterize the entropy generation and availability energy losses inside the two solution domains. Internal and external entropy generation and availability energy loss results predicted by Sage and CFD-ACE+ are compared. Thermodynamic loss analysis of simple systems such as the MIT test rigs are often useful to understand some important features of complex pattern forming processes in more complex systems like the Stirling engine. This study is aimed at improving numerical codes for the prediction of thermodynamic losses via the development of a loss post-processor. The incorporation of loss post-processors in Stirling engine numerical codes will facilitate Stirling engine performance optimization. Loss analysis using entropy-generation rates due to heat and fluid flow is a relatively new technique for assessing component performance. It offers a deep insight into the flow phenomena, allows a more exact calculation of losses than is possible with traditional means involving the application of loss correlations and provides an effective tool for improving component and overall system performance.

Correlation as a Determinant of Configurational Entropy in Supramolecular and Protein Systems

PubMed Central

2015-01-01

For biomolecules in solution, changes in configurational entropy are thought to contribute substantially to the free energies of processes like binding and conformational change. In principle, the configurational entropy can be strongly affected by pairwise and higher-order correlations among conformational degrees of freedom. However, the literature offers mixed perspectives regarding the contributions that changes in correlations make to changes in configurational entropy for such processes. Here we take advantage of powerful techniques for simulation and entropy analysis to carry out rigorous in silico studies of correlation in binding and conformational changes. In particular, we apply information-theoretic expansions of the configurational entropy to well-sampled molecular dynamics simulations of a model host–guest system and the protein bovine pancreatic trypsin inhibitor. The results bear on the interpretation of NMR data, as they indicate that changes in correlation are important determinants of entropy changes for biologically relevant processes and that changes in correlation may either balance or reinforce changes in first-order entropy. The results also highlight the importance of main-chain torsions as contributors to changes in protein configurational entropy. As simulation techniques grow in power, the mathematical techniques used here will offer new opportunities to answer challenging questions about complex molecular systems. PMID:24702693

Gravitational vacuum condensate stars.

PubMed

Mazur, Pawel O; Mottola, Emil

2004-06-29

A new final state of gravitational collapse is proposed. By extending the concept of Bose-Einstein condensation to gravitational systems, a cold, dark, compact object with an interior de Sitter condensate p(v) = -rho(v) and an exterior Schwarzschild geometry of arbitrary total mass M is constructed. These regions are separated by a shell with a small but finite proper thickness l of fluid with equation of state p = +rho, replacing both the Schwarzschild and de Sitter classical horizons. The new solution has no singularities, no event horizons, and a global time. Its entropy is maximized under small fluctuations and is given by the standard hydrodynamic entropy of the thin shell, which is of the order k(B)lMc/Planck's over 2 pi, instead of the Bekenstein-Hawking entropy formula, S(BH) = 4 pi k(B)GM(2)/Planck's over 2 pi c. Hence, unlike black holes, the new solution is thermodynamically stable and has no information paradox.

Computation and analysis for a constrained entropy optimization problem in finance

NASA Astrophysics Data System (ADS)

He, Changhong; Coleman, Thomas F.; Li, Yuying

2008-12-01

In [T. Coleman, C. He, Y. Li, Calibrating volatility function bounds for an uncertain volatility model, Journal of Computational Finance (2006) (submitted for publication)], an entropy minimization formulation has been proposed to calibrate an uncertain volatility option pricing model (UVM) from market bid and ask prices. To avoid potential infeasibility due to numerical error, a quadratic penalty function approach is applied. In this paper, we show that the solution to the quadratic penalty problem can be obtained by minimizing an objective function which can be evaluated via solving a Hamilton-Jacobian-Bellman (HJB) equation. We prove that the implicit finite difference solution of this HJB equation converges to its viscosity solution. In addition, we provide computational examples illustrating accuracy of calibration.

Interrelation of Entropic Contributors to π -Stacking in Solution

NASA Astrophysics Data System (ADS)

Starodub, Maria A.; Lantushenko, Anastasia O.; Evstigneev, Vladislav P.; Golovchenko, Igor V.; Mykhina, Yulia V.; Savin, Valery V.; Evstigneev, Maxim P.

2016-08-01

The recently published most complete set of thermodynamical data on self- and hetero-complexation of aromatic molecules measured under comparable experimental conditions were analyzed. The main aim of this study is to get insights into contribution of various entropic factors to π -stacking in aqueous solution. It was found that the experimental entropy change on π -stacking is determined by counterbalancing effects of two principal factors, i.e., the hydrophobic interaction (positive contribution) and the loss of degrees of freedom (negative contribution) modulated by the electrostatic contribution. Other factors, including the mixing entropy contribution, were shown to be less important.

Value Focused Thinking Applications to Supervised Pattern Classification With Extensions to Hyperspectral Anomaly Detection Algorithms

DTIC Science & Technology

2015-03-26

performing. All reasonable permutations of factors will be used to develop a multitude of unique combinations. These combinations are considered different...are seen below (Duda et al., 2001). Entropy impurity: () = −�P�ωj�log2P(ωj) j (9) Gini impurity: () =�()�� = 1 2 ∗ [1...proportion of one class to another approaches 0.5, the impurity measure reaches its maximum, which for Entropy is 1.0, while it is 0.5 for Gini and

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.

Convergence to equilibrium of renormalised solutions to nonlinear chemical reaction–diffusion systems

NASA Astrophysics Data System (ADS)

Fellner, Klemens; Tang, Bao Quoc

2018-06-01

The convergence to equilibrium for renormalised solutions to nonlinear reaction-diffusion systems is studied. The considered reaction-diffusion systems arise from chemical reaction networks with mass action kinetics and satisfy the complex balanced condition. By applying the so-called entropy method, we show that if the system does not have boundary equilibria, i.e. equilibrium states lying on the boundary of R_+^N, then any renormalised solution converges exponentially to the complex balanced equilibrium with a rate, which can be computed explicitly up to a finite-dimensional inequality. This inequality is proven via a contradiction argument and thus not explicitly. An explicit method of proof, however, is provided for a specific application modelling a reversible enzyme reaction by exploiting the specific structure of the conservation laws. Our approach is also useful to study the trend to equilibrium for systems possessing boundary equilibria. More precisely, to show the convergence to equilibrium for systems with boundary equilibria, we establish a sufficient condition in terms of a modified finite-dimensional inequality along trajectories of the system. By assuming this condition, which roughly means that the system produces too much entropy to stay close to a boundary equilibrium for infinite time, the entropy method shows exponential convergence to equilibrium for renormalised solutions to complex balanced systems with boundary equilibria.

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

NASA Astrophysics Data System (ADS)

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

2017-03-01

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

Measurement-induced randomness and state-merging

NASA Astrophysics Data System (ADS)

Chakrabarty, Indranil; Deshpande, Abhishek; Chatterjee, Sourav

In this work we introduce the randomness which is truly quantum mechanical in nature arising as an act of measurement. For a composite classical system, we have the joint entropy to quantify the randomness present in the total system and that happens to be equal to the sum of the entropy of one subsystem and the conditional entropy of the other subsystem, given we know the first system. The same analogy carries over to the quantum setting by replacing the Shannon entropy by the von Neumann entropy. However, if we replace the conditional von Neumann entropy by the average conditional entropy due to measurement, we find that it is different from the joint entropy of the system. We call this difference Measurement Induced Randomness (MIR) and argue that this is unique of quantum mechanical systems and there is no classical counterpart to this. In other words, the joint von Neumann entropy gives only the total randomness that arises because of the heterogeneity of the mixture and we show that it is not the total randomness that can be generated in the composite system. We generalize this quantity for N-qubit systems and show that it reduces to quantum discord for two-qubit systems. Further, we show that it is exactly equal to the change in the cost quantum state merging that arises because of the measurement. We argue that for quantum information processing tasks like state merging, the change in the cost as a result of discarding prior information can also be viewed as a rise of randomness due to measurement.

Measuring entanglement entropy of a generic many-body system with a quantum switch.

PubMed

Abanin, Dmitry A; Demler, Eugene

2012-07-13

Entanglement entropy has become an important theoretical concept in condensed matter physics because it provides a unique tool for characterizing quantum mechanical many-body phases and new kinds of quantum order. However, the experimental measurement of entanglement entropy in a many-body system is widely believed to be unfeasible, owing to the nonlocal character of this quantity. Here, we propose a general method to measure the entanglement entropy. The method is based on a quantum switch (a two-level system) coupled to a composite system consisting of several copies of the original many-body system. The state of the switch controls how different parts of the composite system connect to each other. We show that, by studying the dynamics of the quantum switch only, the Rényi entanglement entropy of the many-body system can be extracted. We propose a possible design of the quantum switch, which can be realized in cold atomic systems. Our work provides a route towards testing the scaling of entanglement in critical systems as well as a method for a direct experimental detection of topological order.

Out-of-equilibrium protocol for Rényi entropies via the Jarzynski equality.

PubMed

Alba, Vincenzo

2017-06-01

In recent years entanglement measures, such as the von Neumann and the Rényi entropies, provided a unique opportunity to access elusive features of quantum many-body systems. However, extracting entanglement properties analytically, experimentally, or in numerical simulations can be a formidable task. Here, by combining the replica trick and the Jarzynski equality we devise an alternative effective out-of-equilibrium protocol for measuring the equilibrium Rényi entropies. The key idea is to perform a quench in the geometry of the replicas. The Rényi entropies are obtained as the exponential average of the work performed during the quench. We illustrate an application of the method in classical Monte Carlo simulations, although it could be useful in different contexts, such as in quantum Monte Carlo, or experimentally in cold-atom systems. The method is most effective in the quasistatic regime, i.e., for a slow quench. As a benchmark, we compute the Rényi entropies in the Ising universality class in 1+1 dimensions. We find perfect agreement with the well-known conformal field theory predictions.

Holographic entanglement entropy conjecture for general spacetimes

NASA Astrophysics Data System (ADS)

Sanches, Fabio; Weinberg, Sean J.

2016-10-01

We present a natural generalization of holographic entanglement entropy proposals beyond the scope of AdS /CFT by anchoring extremal surfaces to holographic screens. Holographic screens are a natural extension of the AdS boundary to arbitrary spacetimes and are preferred codimension-1 surfaces from the viewpoint of the covariant entropy bound. A broad class of screens have a unique preferred foliation into codimension-2 surfaces called leaves. Our proposal is to find the areas of extremal surfaces anchored to the boundaries of regions in leaves. We show that the properties of holographic screens are sufficient to prove, under generic conditions, that extremal surfaces anchored in this way always lie within a causal region associated with a given leaf. Within this causal region, a maximin construction similar to that of Wall proves that our proposed quantity satisfies standard properties of entanglement entropy like strong subadditivity. We conjecture that our prescription computes entanglement entropies in quantum states that holographically define arbitrary spacetimes, including those in a cosmological setting with no obvious boundary on which to anchor extremal surfaces.

Entropy generation in Gaussian quantum transformations: applying the replica method to continuous-variable quantum information theory

NASA Astrophysics Data System (ADS)

Gagatsos, Christos N.; Karanikas, Alexandros I.; Kordas, Georgios; Cerf, Nicolas J.

2016-02-01

In spite of their simple description in terms of rotations or symplectic transformations in phase space, quadratic Hamiltonians such as those modelling the most common Gaussian operations on bosonic modes remain poorly understood in terms of entropy production. For instance, determining the quantum entropy generated by a Bogoliubov transformation is notably a hard problem, with generally no known analytical solution, while it is vital to the characterisation of quantum communication via bosonic channels. Here we overcome this difficulty by adapting the replica method, a tool borrowed from statistical physics and quantum field theory. We exhibit a first application of this method to continuous-variable quantum information theory, where it enables accessing entropies in an optical parametric amplifier. As an illustration, we determine the entropy generated by amplifying a binary superposition of the vacuum and a Fock state, which yields a surprisingly simple, yet unknown analytical expression.

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.

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

Room-temperature ferromagnetic transitions and the temperature dependence of magnetic behaviors in FeCoNiCr-based high-entropy alloys

NASA Astrophysics Data System (ADS)

Na, Suok-Min; Yoo, Jin-Hyeong; Lambert, Paul K.; Jones, Nicholas J.

2018-05-01

High-entropy alloys (HEAs) containing multiple principle alloying elements exhibit unique properties so they are currently receiving great attention for developing innovative alloy designs. In FeCoNi-based HEAs, magnetic behaviors strongly depend on the addition of alloying elements, usually accompanied by structural changes. In this work, the effect of non-magnetic components on the ferromagnetic transition and magnetic behaviors in equiatomic FeCoNiCrX (X=Al, Ga, Mn and Sn) HEAs was investigated. Alloy ingots of nominal compositions of HEAs were prepared by arc melting and the button ingots were cut into discs for magnetic measurements as functions of magnetic field and temperature. The HEAs of FeCoNiCrMn and FeCoNiCrSn show typical paramagnetic behaviors, composed of solid solution FCC matrix, while the additions of Ga and Al in FeCoNiCr exhibit ferromagnetic behaviors, along with the coexistence of FCC and BCC phases due to spinodal decomposition. The partial phase transition in both HEAs with the additions of Ga and Al would enhance ferromagnetic properties due to the addition of the BCC phase. The saturation magnetization for the base alloy FeCoNiCr is 0.5 emu/g at the applied field of 20 kOe (TC = 104 K). For the HEAs of FeCoNiCrGa and FeCoNiCrAl, the saturation magnetization significantly increased to 38 emu/g (TC = 703 K) and 25 emu/g (TC = 277 K), respectively. To evaluate the possibility of solid solution FCC and BCC phases in FeCoNiCr-type HEAs, we introduced a parameter of valence electron concentration (VEC). The proposed rule for solid solution formation by the VEC was matched with FeCoNiCr-type HEAs.

Analysis of acoustic and entropy disturbances in a hypersonic wind tunnel

NASA Astrophysics Data System (ADS)

Schilden, Thomas; Schröder, Wolfgang; Ali, Syed Raza Christopher; Schreyer, Anne-Marie; Wu, Jie; Radespiel, Rolf

2016-05-01

The tunnel noise in a Mach 5.9 Ludwieg tube is determined by two methods, a newly developed cone-probe-DNS method and a reliable hot-wire-Pitot-probe method. The new method combines pressure and heat flux measurements using a cone probe and direct numerical simulation (DNS). The modal analysis is based on transfer functions obtained by the DNS to link the measured quantities to the tunnel noise. The measurements are performed for several unit-Reynolds numbers in the range of 5 ṡ 106 ≤ Re/m ≤ 16 ṡ 106 and probe positions to identify the sensitivities of tunnel noise. The DNS solutions show similar response mechanisms of the cone probe to incident acoustic and entropy waves which leads to high condition numbers of the transfer matrix such that a unique relationship between response and source mechanism can be only determined by neglecting the contribution of the non-acoustic modes to the pressure and heat flux fluctuations. The results of the cone-probe-DNS method are compared to a modal analysis based on the hot-wire-Pitot-probe method which provides reliable results in the frequency range less than 50 kHz. In this low frequency range the findings of the two different mode analyses agree well. At higher frequencies, the newly developed cone-probe-DNS method is still valid. The tunnel noise is dominated by the acoustic mode, since the entropy mode is lower by one order of magnitude and the vorticity mode can be neglected. The acoustic mode is approximately 0.5% at 30 kHz and the cone-probe-DNS data illustrate the acoustic mode to decrease and to asymptotically approach 0.2%.

On Use of Multi-Chambered Fission Detectors for In-Core, Neutron Spectroscopy

NASA Astrophysics Data System (ADS)

Roberts, Jeremy A.

2018-01-01

Presented is a short, computational study on the potential use of multichambered fission detectors for in-core, neutron spectroscopy. Motivated by the development of very small fission chambers at CEA in France and at Kansas State University in the U.S., it was assumed in this preliminary analysis that devices can be made small enough to avoid flux perturbations and that uncertainties related to measurements can be ignored. It was hypothesized that a sufficient number of chambers with unique reactants can act as a real-time, foilactivation experiment. An unfolding scheme based on maximizing (Shannon) entropy was used to produce a flux spectrum from detector signals that requires no prior information. To test the method, integral, detector responses were generated for singleisotope detectors of various Th, U, Np, Pu, Am, and Cs isotopes using a simplified, pressurized-water reactor spectrum and fluxweighted, microscopic, fission cross sections, in the WIMS-69 multigroup format. An unfolded spectrum was found from subsets of these responses that had a maximum entropy while reproducing the responses considered and summing to one (that is, they were normalized). Several nuclide subsets were studied, and, as expected, the results indicate inclusion of more nuclides leads to better spectra but with diminishing improvements, with the best-case spectrum having an average, relative, group-wise error of approximately 51%. Furthermore, spectra found from minimum-norm and Tihkonov-regularization inversion were of lower quality than the maximum entropy solutions. Finally, the addition of thermal-neutron filters (here, Cd and Gd) provided substantial improvement over unshielded responses alone. The results, as a whole, suggest that in-core, neutron spectroscopy is at least marginally feasible.

Area law from loop quantum gravity

NASA Astrophysics Data System (ADS)

Hamma, Alioscia; Hung, Ling-Yan; Marcianò, Antonino; Zhang, Mingyi

2018-03-01

We explore the constraints following from requiring the area law in the entanglement entropy in the context of loop quantum gravity. We find a unique solution to the single-link wave function in the large j limit, believed to be appropriate in the semiclassical limit. We then generalize our considerations to multilink coherent states, and find that the area law is preserved very generically using our single-link wave function as a building block. Finally, we develop the framework that generates families of multilink states that preserve the area law while avoiding macroscopic entanglement, the space-time analogue of "Schrödinger's cat." We note that these states, defined on a given set of graphs, are the ground states of some local Hamiltonian that can be constructed explicitly. This can potentially shed light on the construction of the appropriate Hamiltonian constraints in the LQG framework.

Quantum Critical Behavior in a Concentrated Ternary Solid Solution

PubMed Central

Sales, Brian C.; Jin, Ke; Bei, Hongbin; Stocks, G. Malcolm; Samolyuk, German D.; May, Andrew F.; McGuire, Michael A.

2016-01-01

The face centered cubic (fcc) alloy NiCoCrx with x ≈ 1 is found to be close to the Cr concentration where the ferromagnetic transition temperature, Tc, goes to 0. Near this composition these alloys exhibit a resistivity linear in temperature to 2 K, a linear magnetoresistance, an excess –TlnT (or power law) contribution to the low temperature heat capacity, and excess low temperature entropy. All of the low temperature electrical, magnetic and thermodynamic properties of the alloys with compositions near x ≈ 1 are not typical of a Fermi liquid and suggest strong magnetic fluctuations associated with a quantum critical region. The limit of extreme chemical disorder in this simple fcc material thus provides a novel and unique platform to study quantum critical behavior in a highly tunable system. PMID:27188715

Quantum critical behavior in a concentrated ternary solid solution

DOE PAGES

Sales, Brian C.; Bei, Hongbin; Stocks, George Malcolm; ...

2016-05-18

The face centered cubic (fcc) alloy NiCoCr x with x ≈ 1 is found to be close to the Cr concentration where the ferromagnetic transition temperature, Tc, goes to 0. Near this composition these alloys exhibit a resistivity linear in temperature to 2 K, a linear magnetoresistance, an excess –TlnT (or power law) contribution to the low temperature heat capacity, and excess low temperature entropy. All of the low temperature electrical, magnetic and thermodynamic properties of the alloys with compositions near x ≈ 1 are not typical of a Fermi liquid and suggest strong magnetic fluctuations associated with a quantummore » critical region. Lastly, the limit of extreme chemical disorder in this simple fcc material thus provides a novel and unique platform to study quantum critical behavior in a highly tunable system.« less

Thermodynamic studies of aqueous and CCl4 solutions of 15-crown-5 at 298.15 K: an application of McMillan-Mayer and Kirkwood-Buff theories of solutions.

PubMed

Dagade, Dilip H; Shetake, Poonam K; Patil, Kesharsingh J

2007-07-05

The density and osmotic coefficient data for solutions of 15-crown-5 (15C5) in water and in CCl4 solvent systems at 298.15 K have been reported using techniques of densitometry and vapor pressure osmometry in the concentration range of 0.01-2 mol kg-1. The data are used to obtain apparent molar and partial molar volumes, activity coefficients of the components as a function of 15C5 concentration. Using the literature heat of dilution data for aqueous system, it has become possible to calculate entropy of mixing (DeltaS(mix)), excess entropy of solution (DeltaS(E)), and partial molar entropies of the components at different concentrations. The results of all these are compared to those obtained for aqueous 18-crown-6 solutions reported earlier. It has been observed that the partial molar volume of 15C5 goes through a minimum and that of water goes through a maximum at approximately 1.2 mol kg(-1) in aqueous solutions whereas the opposite is true in CCl4 medium but at approximately 0.5 mol kg(-1). The osmotic and activity coefficients of 15C5 and excess free energy change for solution exhibit distinct differences in the two solvent systems studied. These results have been explained in terms of hydrophobic hydration and interactions in aqueous solution while weak solvophobic association of 15C5 molecules in CCl4 solutions is proposed. The data are further subjected to analysis by applying McMillan-Mayer and Kirkwood-Buff theories of solutions. The analysis shows that osmotic second virial coefficient value for 15C5 is marginally less than that of 18C6 indicating that reduction in ring flexibility does not affect the energetics of the interactions much in aqueous solution while the same gets influenced much in nonpolar solvent CCl4.

Solubility of non-polar gases in electrolyte solutions

NASA Technical Reports Server (NTRS)

Walker, R. L., Jr.

1970-01-01

Solubility theory describes the effects of both concentration and temperature on solute activity coefficients. It predicts the salting-out effect and the decrease in solubility of non-polar gases with increased electrolyte concentration, and can be used to calculate heats of solution, entropies, and partial molal volumes of dissolved gases

Deformations of the Almheiri-Polchinski model

NASA Astrophysics Data System (ADS)

Kyono, Hideki; Okumura, Suguru; Yoshida, Kentaroh

2017-03-01

We study deformations of the Almheiri-Polchinski (AP) model by employing the Yang-Baxter deformation technique. The general deformed AdS2 metric becomes a solution of a deformed AP model. In particular, the dilaton potential is deformed from a simple quadratic form to a hyperbolic function-type potential similarly to integrable deformations. A specific solution is a deformed black hole solution. Because the deformation makes the spacetime structure around the boundary change drastically and a new naked singularity appears, the holographic interpretation is far from trivial. The Hawking temperature is the same as the undeformed case but the Bekenstein-Hawking entropy is modified due to the deformation. This entropy can also be reproduced by evaluating the renormalized stress tensor with an appropriate counter-term on the regularized screen close to the singularity.

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.

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.

Mixing and electronic entropy contributions to thermal energy storage in low melting point alloys

NASA Astrophysics Data System (ADS)

Shamberger, Patrick J.; Mizuno, Yasushi; Talapatra, Anjana A.

2017-07-01

Melting of crystalline solids is associated with an increase in entropy due to an increase in configurational, rotational, and other degrees of freedom of a system. However, the magnitude of chemical mixing and electronic degrees of freedom, two significant contributions to the entropy of fusion, remain poorly constrained, even in simple 2 and 3 component systems. Here, we present experimentally measured entropies of fusion in the Sn-Pb-Bi and In-Sn-Bi ternary systems, and decouple mixing and electronic contributions. We demonstrate that electronic effects remain the dominant contribution to the entropy of fusion in multi-component post-transition metal and metalloid systems, and that excess entropy of mixing terms can be equal in magnitude to ideal mixing terms, causing regular solution approximations to be inadequate in the general case. Finally, we explore binary eutectic systems using mature thermodynamic databases, identifying eutectics containing at least one semiconducting intermetallic phase as promising candidates to exceed the entropy of fusion of monatomic endmembers, while simultaneously maintaining low melting points. These results have significant implications for engineering high-thermal conductivity metallic phase change materials to store thermal energy.

Higher-n triangular dilatonic black holes

NASA Astrophysics Data System (ADS)

Zadora, Anton; Gal'tsov, Dmitri V.; Chen, Chiang-Mei

2018-04-01

Dilaton gravity with the form fields is known to possess dyon solutions with two horizons for the discrete "triangular" values of the dilaton coupling constant a =√{ n (n + 1) / 2 }. This sequence first obtained numerically and then explained analytically as consequence of the regularity of the dilaton, should have some higher-dimensional and/or group theoretical origin. Meanwhile, this origin was explained earlier only for n = 1 , 2 in which cases the solutions were known analytically. We extend this explanation to n = 3 , 5 presenting analytical triangular solutions for the theory with different dilaton couplings a , b in electric and magnetic sectors in which case the quantization condition reads ab = n (n + 1) / 2. The solutions are derived via the Toda chains for B2 and G2 Lie algebras. They are found in the closed form in general D space-time dimensions. Solutions satisfy the entropy product rules indicating on the microscopic origin of their entropy and have negative binding energy in the extremal case.

Minimization of the Renyi entropy production in the space-partitioning process.

PubMed

Cybulski, O; Babin, V; Hołyst, R

2005-04-01

The spontaneous division of space in Fleming-Viot processes is studied in terms of non-extensive thermodynamics. We analyze a system of n different types of Brownian particles confined in a box. Particles of different types annihilate each other when they come into close contact. Each process of annihilation is accompanied by a simultaneous nucleation of a particle of the same type, so that the number of particles of each component remains constant. The system eventually reaches a stationary state, in which the available space is divided into n separate subregions, each occupied by particles of one type. Within each subregion, the particle density distribution minimizes the Renyi entropy production. We show that the sum of these entropy productions in the stationary state is also minimized, i.e., the resulting boundaries between different components adopt a configuration which minimizes the total entropy production. The evolution of the system leads to decreasing of the total entropy production monotonically in time, irrespective of the initial conditions. In some circumstances, the stationary state is not unique-the entropy production may have several local minima for different configurations. In the case of a rectangular box, the existence and stability of different stationary states are studied as a function of the aspect ratio of the rectangle.

Phase Diagram of Planar Matrix Quantum Mechanics, Tensor, and Sachdev-Ye-Kitaev Models.

PubMed

Azeyanagi, Tatsuo; Ferrari, Frank; Massolo, Fidel I Schaposnik

2018-02-09

We study the Schwinger-Dyson equations of a fermionic planar matrix quantum mechanics [or tensor and Sachdev-Ye-Kitaev (SYK) models] at leading melonic order. We find two solutions describing a high entropy, SYK black-hole-like phase and a low entropy one with trivial IR behavior. There is a line of first order phase transitions that terminates at a new critical point. Critical exponents are nonmean field and differ on the two sides of the transition. Interesting phenomena are also found in unstable and stable bosonic models, including Kazakov critical points and inconsistency of SYK-like solutions of the IR limit.

Perfect fluidity of a dissipative system: Analytical solution for the Boltzmann equation in AdS 2 Ⓧ S 2

DOE PAGES

Noronha, Jorge; Denicol, Gabriel S.

2015-12-30

In this paper we obtain an analytical solution of the relativistic Boltzmann equation under the relaxation time approximation that describes the out-of-equilibrium dynamics of a radially expanding massless gas. This solution is found by mapping this expanding system in flat spacetime to a static flow in the curved spacetime AdS 2 Ⓧ S 2. We further derive explicit analytic expressions for the momentum dependence of the single-particle distribution function as well as for the spatial dependence of its moments. We find that this dissipative system has the ability to flow as a perfect fluid even though its entropy density doesmore » not match the equilibrium form. The nonequilibrium contribution to the entropy density is shown to be due to higher-order scalar moments (which possess no hydrodynamical interpretation) of the Boltzmann equation that can remain out of equilibrium but do not couple to the energy-momentum tensor of the system. Furthermore, in this system the slowly moving hydrodynamic degrees of freedom can exhibit true perfect fluidity while being totally decoupled from the fast moving, nonhydrodynamical microscopic degrees of freedom that lead to entropy production.« less

On the nature of the excess heat capacity of mixing

NASA Astrophysics Data System (ADS)

Benisek, Artur; Dachs, Edgar

2011-03-01

The excess vibrational entropy (Δ S {vib/ex}) of several silicate solid solutions are found to be linearly correlated with the differences in end-member volumes (Δ V i ) and end-member bulk moduli (Δκ i ). If a substitution produces both, larger and elastically stiffer polyhedra, then the substituted ion will find itself in a strong enlarged structure. The frequency of its vibration is decreased because of the increase in bond lengths. Lowering of frequencies produces larger heat capacities, which give rise to positive excess vibrational entropies. If a substitution produces larger but elastically softer polyhedra, then increase and decrease of mean bond lengths may be similar in magnitude and their effect on the vibrational entropy tends to be compensated. The empirical relationship between Δ S {vib/ex}, Δ V i and Δκ i , as described by Δ S {vib/ex} = (Δ V i + mΔκ i ) f, was calibrated on six silicate solid solutions (analbite-sanidine, pyrope-grossular, forsterite-fayalite, analbite-anorthite, anorthite-sanidine, CaTs-diopside) yielding m = 0.0246 and f = 2.926. It allows the prediction of Δ S {vib/ex} behaviour of a solid solution based on its volume and bulk moduli end-member data.

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

NASA Astrophysics Data System (ADS)

Singh, P.; Khanna, K. N.

1984-06-01

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

Information and Entropy

NASA Astrophysics Data System (ADS)

Caticha, Ariel

2007-11-01

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

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

PubMed

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

2017-11-01

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

Antenna entropy in plant photosystems does not reduce the free energy for primary charge separation.

PubMed

Jennings, Robert C; Zucchelli, Giuseppe

2014-12-01

We have investigated the concept of the so-called "antenna entropy" of higher plant photosystems. Several interesting points emerge: 1. In the case of a photosystemwhich harbours an excited state, the “antenna entropy” is equivalent to the configurational (mixing) entropy of a thermodynamic canonical ensemble. The energy associated with this parameter has been calculated for a hypothetical isoenergetic photosystem, photosystem I and photosystem II, and comes out in the range of 3.5 - 8% of the photon energy considering 680 nm. 2. The “antenna entropy” seems to be a rather unique thermodynamic phenomenon, in as much as it does not modify the free energy available for primary photochemistry, as has been previously suggested. 3. It is underlined that this configurational (mixing) entropy, unlike heat dispersal in a thermal system, does not involve energy dilution. This points out an important difference between thermal and electronic energy dispersal. Copyright © 2014 Elsevier B.V. All rights reserved.

Shortening a loop can increase protein native state entropy.

PubMed

Gavrilov, Yulian; Dagan, Shlomi; Levy, Yaakov

2015-12-01

Protein loops are essential structural elements that influence not only function but also protein stability and folding rates. It was recently reported that shortening a loop in the AcP protein may increase its native state conformational entropy. This effect on the entropy of the folded state can be much larger than the lower entropic penalty of ordering a shorter loop upon folding, and can therefore result in a more pronounced stabilization than predicted by polymer model for loop closure entropy. In this study, which aims at generalizing the effect of loop length shortening on native state dynamics, we use all-atom molecular dynamics simulations to study how gradual shortening a very long or solvent-exposed loop region in four different proteins can affect their stability. For two proteins, AcP and Ubc7, we show an increase in native state entropy in addition to the known effect of the loop length on the unfolded state entropy. However, for two permutants of SH3 domain, shortening a loop results only with the expected change in the entropy of the unfolded state, which nicely reproduces the observed experimental stabilization. Here, we show that an increase in the native state entropy following loop shortening is not unique to the AcP protein, yet nor is it a general rule that applies to all proteins following the truncation of any loop. This modification of the loop length on the folded state and on the unfolded state may result with a greater effect on protein stability. © 2015 Wiley Periodicals, Inc.

Quantum coherence and correlations in quantum system

PubMed Central

Xi, Zhengjun; Li, Yongming; Fan, Heng

2015-01-01

Criteria of measure quantifying quantum coherence, a unique property of quantum system, are proposed recently. In this paper, we first give an uncertainty-like expression relating the coherence and the entropy of quantum system. This finding allows us to discuss the relations between the entanglement and the coherence. Further, we discuss in detail the relations among the coherence, the discord and the deficit in the bipartite quantum system. We show that, the one-way quantum deficit is equal to the sum between quantum discord and the relative entropy of coherence of measured subsystem. PMID:26094795

Universal Entropy of Word Ordering Across Linguistic Families

PubMed Central

Montemurro, Marcelo A.; Zanette, Damián H.

2011-01-01

Background The language faculty is probably the most distinctive feature of our species, and endows us with a unique ability to exchange highly structured information. In written language, information is encoded by the concatenation of basic symbols under grammatical and semantic constraints. As is also the case in other natural information carriers, the resulting symbolic sequences show a delicate balance between order and disorder. That balance is determined by the interplay between the diversity of symbols and by their specific ordering in the sequences. Here we used entropy to quantify the contribution of different organizational levels to the overall statistical structure of language. Methodology/Principal Findings We computed a relative entropy measure to quantify the degree of ordering in word sequences from languages belonging to several linguistic families. While a direct estimation of the overall entropy of language yielded values that varied for the different families considered, the relative entropy quantifying word ordering presented an almost constant value for all those families. Conclusions/Significance Our results indicate that despite the differences in the structure and vocabulary of the languages analyzed, the impact of word ordering in the structure of language is a statistical linguistic universal. PMID:21603637

A Theory of L 1-Dissipative Solvers for Scalar Conservation Laws with Discontinuous Flux

NASA Astrophysics Data System (ADS)

Andreianov, Boris; Karlsen, Kenneth Hvistendahl; Risebro, Nils Henrik

2011-07-01

We propose a general framework for the study of L 1 contractive semigroups of solutions to conservation laws with discontinuous flux: u_t + mathfrak{f}(x,u)_x=0, qquad mathfrak{f}(x,u)= left\\{begin{array}{ll} f^l(u),& x < 0,\\ f^r(u), & x > 0, right.quadquadquad (CL) where the fluxes f l , f r are mainly assumed to be continuous. Developing the ideas of a number of preceding works ( Baiti and Jenssen in J Differ Equ 140(1):161-185, 1997; Towers in SIAM J Numer Anal 38(2):681-698, 2000; Towers in SIAM J Numer Anal 39(4):1197-1218, 2001; Towers et al. in Skr K Nor Vidensk Selsk 3:1-49, 2003; Adimurthi et al. in J Math Kyoto University 43(1):27-70, 2003; Adimurthi et al. in J Hyperbolic Differ Equ 2(4):783-837, 2005; Audusse and Perthame in Proc Roy Soc Edinburgh A 135(2):253-265, 2005; Garavello et al. in Netw Heterog Media 2:159-179, 2007; Bürger et al. in SIAM J Numer Anal 47:1684-1712, 2009), we claim that the whole admissibility issue is reduced to the selection of a family of "elementary solutions", which are piecewise constant weak solutions of the form c(x)=c^l11_{left\\{{x < 0}right\\}}+c^r11_{left\\{{x > 0}right\\}}. We refer to such a family as a "germ". It is well known that (CL) admits many different L 1 contractive semigroups, some of which reflect different physical applications. We revisit a number of the existing admissibility (or entropy) conditions and identify the germs that underly these conditions. We devote specific attention to the "vanishing viscosity" germ, which is a way of expressing the "Γ-condition" of D iehl (J Hyperbolic Differ Equ 6(1):127-159, 2009). For any given germ, we formulate "germ-based" admissibility conditions in the form of a trace condition on the flux discontinuity line { x = 0} [in the spirit of V ol'pert (Math USSR Sbornik 2(2):225-267, 1967)] and in the form of a family of global entropy inequalities [following K ruzhkov (Math USSR Sbornik 10(2):217-243, 1970) and C arrillo (Arch Ration Mech Anal 147(4):269-361, 1999)]. We characterize those germs that lead to the L 1-contraction property for the associated admissible solutions. Our approach offers a streamlined and unifying perspective on many of the known entropy conditions, making it possible to recover earlier uniqueness results under weaker conditions than before, and to provide new results for other less studied problems. Several strategies for proving the existence of admissible solutions are discussed, and existence results are given for fluxes satisfying some additional conditions. These are based on convergence results either for the vanishing viscosity method (with standard viscosity or with specific viscosities "adapted" to the choice of a germ), or for specific germ-adapted finite volume schemes.

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.

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

Entropy of uremia and dialysis technology.

PubMed

Ronco, Claudio

2013-01-01

The second law of thermodynamics applies with local exceptions to patient history and therapy interventions. Living things preserve their low level of entropy throughout time because they receive energy from their surroundings in the form of food. They gain their order at the expense of disordering the nutrients they consume. Death is the thermodynamically favored state: it represents a large increase in entropy as molecular structure yields to chaos. The kidney is an organ dissipating large amounts of energy to maintain the level of entropy of the organism as low as possible. Diseases, and in particular uremia, represent conditions of rapid increase in entropy. Therapeutic strategies are oriented towards a reduction in entropy or at least a decrease in the speed of entropy increase. Uremia is a process accelerating the trend towards randomness and disorder (increase in entropy). Dialysis is a factor external to the patient that tends to reduce the level of entropy caused by kidney disease. Since entropy can only increase in closed systems, energy and work must be spent to limit the entropy of uremia. This energy should be adapted to the system (patient) and be specifically oriented and personalized. This includes a multidimensional effort to achieve an adequate dialysis that goes beyond small molecular weight solute clearance. It includes a biological plan for recovery of homeostasis and a strategy towards long-term rehabilitation of the patient. Such objectives can be achieved with a combination of technology and innovation to answer specific questions that are still present after 60 years of dialysis history. This change in the individual bioentropy may represent a local exception to natural trends as the patient could be considered an isolated universe responding to the classic laws of thermodynamics. Copyright © 2013 S. Karger AG, Basel.

The concept of entropy in landscape evolution

USGS Publications Warehouse

Leopold, Luna Bergere; Langbein, Walter Basil

1962-01-01

The concept of entropy is expressed in terms of probability of various states. Entropy treats of the distribution of energy. The principle is introduced that the most probable condition exists when energy in a river system is as uniformly distributed as may be permitted by physical constraints. From these general considerations equations for the longitudinal profiles of rivers are derived that are mathematically comparable to those observed in the field. The most probable river profiles approach the condition in which the downstream rate of production of entropy per unit mass is constant. Hydraulic equations are insufficient to determine the velocity, depths, and slopes of rivers that are themselves authors of their own hydraulic geometries. A solution becomes possible by introducing the concept that the distribution of energy tends toward the most probable. This solution leads to a theoretical definition of the hydraulic geometry of river channels that agrees closely with field observations. The most probable state for certain physical systems can also be illustrated by random-walk models. Average longitudinal profiles and drainage networks were so derived and these have the properties implied by the theory. The drainage networks derived from random walks have some of the principal properties demonstrated by the Horton analysis; specifically, the logarithms of stream length and stream numbers are proportional to stream order.

Minimum relative entropy distributions with a large mean are Gaussian

NASA Astrophysics Data System (ADS)

Smerlak, Matteo

2016-12-01

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

Deviation from high-entropy configurations in the atomic distributions of a multi-principal-element alloy

DOE PAGES

Santodonato, Louis J.; Zhang, Yang; Feygenson, Mikhail; ...

2015-01-20

The alloy-design strategy of combining multiple elements in near-equimolar ratios has shown great potential for producing exceptional engineering materials, often known as “high-entropy alloys”. Understanding the elemental distribution, and, thus, the evolution of the configurational entropy during solidification, is undertaken in the present study using the Al 1.3CoCrCuFeNi model alloy. Here we show that even when the material undergoes elemental segregation, precipitation, chemical ordering, and spinodal decomposition, a significant amount of disorder remains, due to the distributions of multiple elements in the major phases. In addition, the results suggest that the high-entropy-alloy-design strategy may be applied to a wide rangemore » of complex materials, and should not be limited to the goal of creating single-phase solid solutions.« less

Quantum Discord for d⊗2 Systems

PubMed Central

Ma, Zhihao; Chen, Zhihua; Fanchini, Felipe Fernandes; Fei, Shao-Ming

2015-01-01

We present an analytical solution for classical correlation, defined in terms of linear entropy, in an arbitrary system when the second subsystem is measured. We show that the optimal measurements used in the maximization of the classical correlation in terms of linear entropy, when used to calculate the quantum discord in terms of von Neumann entropy, result in a tight upper bound for arbitrary systems. This bound agrees with all known analytical results about quantum discord in terms of von Neumann entropy and, when comparing it with the numerical results for 106 two-qubit random density matrices, we obtain an average deviation of order 10−4. Furthermore, our results give a way to calculate the quantum discord for arbitrary n-qubit GHZ and W states evolving under the action of the amplitude damping noisy channel. PMID:26036771

Thermodynamics of "exotic" Bañados-Teitelboim-Zanelli black holes.

PubMed

Townsend, Paul K; Zhang, Baocheng

2013-06-14

A number of three-dimensional (3D) gravity models, such as 3D conformal gravity, admit "exotic" black hole solutions: the metric is the same as the Bañados-Teitelboim-Zanelli metric of 3D Einstein gravity but with reversed roles for mass and angular momentum, and an entropy proportional to the length of the inner horizon instead of the event horizon. Here we show that the Bañados-Teitelboim-Zanelli solutions of the exotic 3D Einstein gravity (with parity-odd action but Einstein field equations) are exotic black holes, and we investigate their thermodynamics. The first and second laws of black hole thermodynamics still apply, and the entropy still has a statistical interpretation.

Hafnium—an optical hydrogen sensor spanning six orders in pressure

PubMed Central

Boelsma, C.; Bannenberg, L. J.; van Setten, M. J.; Steinke, N.-J.; van Well, A. A.; Dam, B.

2017-01-01

Hydrogen detection is essential for its implementation as an energy vector. So far, palladium is considered to be the most effective hydrogen sensing material. Here we show that palladium-capped hafnium thin films show a highly reproducible change in optical transmission in response to a hydrogen exposure ranging over six orders of magnitude in pressure. The optical signal is hysteresis-free within this range, which includes a transition between two structural phases. A temperature change results in a uniform shift of the optical signal. This, to our knowledge unique, feature facilitates the sensor calibration and suggests a constant hydrogenation enthalpy. In addition, it suggests an anomalously steep increase of the entropy with the hydrogen/metal ratio that cannot be explained on the basis of a classical solid solution model. The optical behaviour as a function of its hydrogen content makes hafnium well-suited for use as a hydrogen detection material. PMID:28580959

Navigation and Self-Semantic Location of Drones in Indoor Environments by Combining the Visual Bug Algorithm and Entropy-Based Vision.

PubMed

Maravall, Darío; de Lope, Javier; Fuentes, Juan P

2017-01-01

We introduce a hybrid algorithm for the self-semantic location and autonomous navigation of robots using entropy-based vision and visual topological maps. In visual topological maps the visual landmarks are considered as leave points for guiding the robot to reach a target point (robot homing) in indoor environments. These visual landmarks are defined from images of relevant objects or characteristic scenes in the environment. The entropy of an image is directly related to the presence of a unique object or the presence of several different objects inside it: the lower the entropy the higher the probability of containing a single object inside it and, conversely, the higher the entropy the higher the probability of containing several objects inside it. Consequently, we propose the use of the entropy of images captured by the robot not only for the landmark searching and detection but also for obstacle avoidance. If the detected object corresponds to a landmark, the robot uses the suggestions stored in the visual topological map to reach the next landmark or to finish the mission. Otherwise, the robot considers the object as an obstacle and starts a collision avoidance maneuver. In order to validate the proposal we have defined an experimental framework in which the visual bug algorithm is used by an Unmanned Aerial Vehicle (UAV) in typical indoor navigation tasks.

Navigation and Self-Semantic Location of Drones in Indoor Environments by Combining the Visual Bug Algorithm and Entropy-Based Vision

PubMed Central

Maravall, Darío; de Lope, Javier; Fuentes, Juan P.

2017-01-01

We introduce a hybrid algorithm for the self-semantic location and autonomous navigation of robots using entropy-based vision and visual topological maps. In visual topological maps the visual landmarks are considered as leave points for guiding the robot to reach a target point (robot homing) in indoor environments. These visual landmarks are defined from images of relevant objects or characteristic scenes in the environment. The entropy of an image is directly related to the presence of a unique object or the presence of several different objects inside it: the lower the entropy the higher the probability of containing a single object inside it and, conversely, the higher the entropy the higher the probability of containing several objects inside it. Consequently, we propose the use of the entropy of images captured by the robot not only for the landmark searching and detection but also for obstacle avoidance. If the detected object corresponds to a landmark, the robot uses the suggestions stored in the visual topological map to reach the next landmark or to finish the mission. Otherwise, the robot considers the object as an obstacle and starts a collision avoidance maneuver. In order to validate the proposal we have defined an experimental framework in which the visual bug algorithm is used by an Unmanned Aerial Vehicle (UAV) in typical indoor navigation tasks. PMID:28900394

Geological entropy and solute transport in heterogeneous porous media

NASA Astrophysics Data System (ADS)

Bianchi, Marco; Pedretti, Daniele

2017-06-01

We propose a novel approach to link solute transport behavior to the physical heterogeneity of the aquifer, which we fully characterize with two measurable parameters: the variance of the log K values (σY2), and a new indicator (HR) that integrates multiple properties of the K field into a global measure of spatial disorder or geological entropy. From the results of a detailed numerical experiment considering solute transport in K fields representing realistic distributions of hydrofacies in alluvial aquifers, we identify empirical relationship between the two parameters and the first three central moments of the distributions of arrival times of solute particles at a selected control plane. The analysis of experimental data indicates that the mean and the variance of the solutes arrival times tend to increase with spatial disorder (i.e., HR increasing), while highly skewed distributions are observed in more orderly structures (i.e., HR decreasing) or at higher σY2. We found that simple closed-form empirical expressions of the bivariate dependency of skewness on HR and σY2 can be used to predict the emergence of non-Fickian transport in K fields considering a range of structures and heterogeneity levels, some of which based on documented real aquifers. The accuracy of these predictions and in general the results from this study indicate that a description of the global variability and structure of the K field in terms of variance and geological entropy offers a valid and broadly applicable approach for the interpretation and prediction of transport in heterogeneous porous media.

An exploratory statistical approach to depression pattern identification

NASA Astrophysics Data System (ADS)

Feng, Qing Yi; Griffiths, Frances; Parsons, Nick; Gunn, Jane

2013-02-01

Depression is a complex phenomenon thought to be due to the interaction of biological, psychological and social factors. Currently depression assessment uses self-reported depressive symptoms but this is limited in the degree to which it can characterise the different expressions of depression emerging from the complex causal pathways that are thought to underlie depression. In this study, we aimed to represent the different patterns of depression with pattern values unique to each individual, where each value combines all the available information about an individual’s depression. We considered the depressed individual as a subsystem of an open complex system, proposed Generalized Information Entropy (GIE) to represent the general characteristics of information entropy of the system, and then implemented Maximum Entropy Estimates to derive equations for depression patterns. We also introduced a numerical simulation method to process the depression related data obtained by the Diamond Cohort Study which has been underway in Australia since 2005 involving 789 people. Unlike traditional assessment, we obtained a unique value for each depressed individual which gives an overall assessment of the depression pattern. Our work provides a novel way to visualise and quantitatively measure the depression pattern of the depressed individual which could be used for pattern categorisation. This may have potential for tailoring health interventions to depressed individuals to maximize health benefit.

The thermodynamic parameters of solution of L-phenylalanine in water

NASA Astrophysics Data System (ADS)

Kustov, A. V.; Korolev, V. P.

2007-02-01

The heat effects of solution of L-phenylalanine in water were measured over wide concentration and temperature ranges. The enthalpies of solution of L-phenylalanine were found to be independent of the content of the amino acid in solution over the concentration range studied. The standard enthalpies, heat capacities, and entropies of solution of the amino acid and the solubility of L-phenylalanine over the temperature range studied were calculated.

FRW Solutions and Holography from Uplifted AdS/CFT

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

Dong, Xi; Horn, Bart; /Stanford U., ITP /Stanford U., Phys. Dept. /SLAC

2012-02-15

Starting from concrete AdS/CFT dual pairs, one can introduce ingredients which produce cosmological solutions, including metastable de Sitter and its decay to non-accelerating FRW. We present simple FRW solutions sourced by magnetic flavor branes and analyze correlation functions and particle and brane dynamics. To obtain a holographic description, we exhibit a time-dependent warped metric on the solution and interpret the resulting redshifted region as a Lorentzian low energy effective field theory in one fewer dimension. At finite times, this theory has a finite cutoff, a propagating lower dimensional graviton and a finite covariant entropy bound, but at late times themore » lower dimensional Planck mass and entropy go off to infinity in a way that is dominated by contributions from the low energy effective theory. This opens up the possibility of a precise dual at late times. We reproduce the time-dependent growth of the number of degrees of freedom in the system via a count of available microscopic states in the corresponding magnetic brane construction.« less

Design of high-strength refractory complex solid-solution alloys

DOE PAGES

Singh, Prashant; Sharma, Aayush; Smirnov, A. V.; ...

2018-03-28

Nickel-based superalloys and near-equiatomic high-entropy alloys containing molybdenum are known for higher temperature strength and corrosion resistance. Yet, complex solid-solution alloys offer a huge design space to tune for optimal properties at slightly reduced entropy. For refractory Mo-W-Ta-Ti-Zr, we showcase KKR electronic structure methods via the coherent-potential approximation to identify alloys over five-dimensional design space with improved mechanical properties and necessary global (formation enthalpy) and local (short-range order) stability. Deformation is modeled with classical molecular dynamic simulations, validated from our first-principle data. We predict complex solid-solution alloys of improved stability with greatly enhanced modulus of elasticity (3× at 300 K)more » over near-equiatomic cases, as validated experimentally, and with higher moduli above 500 K over commercial alloys (2.3× at 2000 K). We also show that optimal complex solid-solution alloys are not described well by classical potentials due to critical electronic effects.« less

Design of high-strength refractory complex solid-solution alloys

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

Singh, Prashant; Sharma, Aayush; Smirnov, A. V.

Nickel-based superalloys and near-equiatomic high-entropy alloys containing molybdenum are known for higher temperature strength and corrosion resistance. Yet, complex solid-solution alloys offer a huge design space to tune for optimal properties at slightly reduced entropy. For refractory Mo-W-Ta-Ti-Zr, we showcase KKR electronic structure methods via the coherent-potential approximation to identify alloys over five-dimensional design space with improved mechanical properties and necessary global (formation enthalpy) and local (short-range order) stability. Deformation is modeled with classical molecular dynamic simulations, validated from our first-principle data. We predict complex solid-solution alloys of improved stability with greatly enhanced modulus of elasticity (3× at 300 K)more » over near-equiatomic cases, as validated experimentally, and with higher moduli above 500 K over commercial alloys (2.3× at 2000 K). We also show that optimal complex solid-solution alloys are not described well by classical potentials due to critical electronic effects.« less

FRW solutions and holography from uplifted AdS/CFT systems

NASA Astrophysics Data System (ADS)

Dong, Xi; Horn, Bart; Matsuura, Shunji; Silverstein, Eva; Torroba, Gonzalo

2012-05-01

Starting from concrete AdS/CFT dual pairs, one can introduce ingredients which produce cosmological solutions, including metastable de Sitter and its decay to nonaccelerating Friedmann-Robertson-Walker. We present simple Friedmann-Robertson-Walker solutions sourced by magnetic flavor branes and analyze correlation functions and particle and brane dynamics. To obtain a holographic description, we exhibit a time-dependent warped metric on the solution and interpret the resulting redshifted region as a Lorentzian low energy effective field theory in one fewer dimension. At finite times, this theory has a finite cutoff, a propagating lower-dimensional graviton, and a finite covariant entropy bound, but at late times the lower-dimensional Planck mass and entropy go off to infinity in a way that is dominated by contributions from the low energy effective theory. This opens up the possibility of a precise dual at late times. We reproduce the time-dependent growth of the number of degrees of freedom in the system via a count of available microscopic states in the corresponding magnetic brane construction.

Entropy of network ensembles

NASA Astrophysics Data System (ADS)

Bianconi, Ginestra

2009-03-01

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

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

NASA Astrophysics Data System (ADS)

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

2016-07-01

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

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

DOE PAGES

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

2015-05-25

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

Crossing the phantom divide with dissipative normal matter in the Israel-Stewart formalism

NASA Astrophysics Data System (ADS)

Cruz, Norman; Lepe, Samuel

2017-04-01

A phantom solution in the framework of the causal Israel-Stewart (IS) formalism is discussed. We assume a late time behavior of the cosmic evolution by considering only one dominant matter fluid with viscosity. In the model it is assumed a bulk viscosity of the form ξ =ξ0ρ 1 / 2, where ρ is the energy density of the fluid. We evaluate and discuss the behavior of the thermodynamical parameters associated to this solution, like the temperature, rate of entropy, entropy, relaxation time, effective pressure and effective EoS. A discussion about the assumption of near equilibrium of the formalism and the accelerated expansion of the solution is presented. The solution allows to cross the phantom divide without evoking an exotic matter fluid and the effective EoS parameter is always lesser than -1 and time independent. A future singularity (big rip) occurs, but different from the Type I (big rip) solution classified in S. Nojiri, S.D. Odintsov and S. Tsujikawa (2005) [2], if we consider other thermodynamics parameters like, for example, the effective pressure in the presence of viscosity or the relaxation time.

Fundamental Flaws In The Derivation Of Stevens' Law For Taste Within Norwich's Entropy Theory of Perception

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

Nizami, Lance

2010-03-01

Norwich's Entropy Theory of Perception (1975-present) is a general theory of perception, based on Shannon's Information Theory. Among many bold claims, the Entropy Theory presents a truly astounding result: that Stevens' Law with an Index of 1, an empirical power relation of direct proportionality between perceived taste intensity and stimulus concentration, arises from theory alone. Norwich's theorizing starts with several extraordinary hypotheses. First, 'multiple, parallel receptor-neuron units' without collaterals 'carry essentially the same message to the brain', i.e. the rate-level curves are identical. Second, sensation is proportional to firing rate. Third, firing rate is proportional to the taste receptor's 'resolvablemore » uncertainty'. Fourth, the 'resolvable uncertainty' is obtained from Shannon's Information Theory. Finally, 'resolvable uncertainty' also depends upon the microscopic thermodynamic density fluctuation of the tasted solute. Norwich proves that density fluctuation is density variance, which is proportional to solute concentration, all based on the theory of fluctuations in fluid composition from Tolman's classic physics text, 'The Principles of Statistical Mechanics'. Altogether, according to Norwich, perceived taste intensity is theoretically proportional to solute concentration. Such a universal rule for taste, one that is independent of solute identity, personal physiological differences, and psychophysical task, is truly remarkable and is well-deserving of scrutiny. Norwich's crucial step was the derivation of density variance. That step was meticulously reconstructed here. It transpires that the appropriate fluctuation is Tolman's mean-square fractional density fluctuation, not density variance as used by Norwich. Tolman's algebra yields a 'Stevens Index' of -1 rather than 1. As 'Stevens Index' empirically always exceeds zero, the Index of -1 suggests that it is risky to infer psychophysical laws of sensory response from information theory and stimulus physics while ignoring empirical biological transformations, such as sensory transduction. Indeed, it raises doubts as to whether the Entropy Theory actually describes psychophysical laws at all.« less

α '-corrected black holes in String Theory

NASA Astrophysics Data System (ADS)

Cano, Pablo A.; Meessen, Patrick; Ortín, Tomás; Ramírez, Pedro F.

2018-05-01

We consider the well-known solution of the Heterotic Superstring effective action to zeroth order in α ' that describes the intersection of a fundamental string with momentum and a solitonic 5-brane and which gives a 3-charge, static, extremal, supersymmetric black hole in 5 dimensions upon dimensional reduction on T5. We compute explicitly the first-order in α ' corrections to this solution, including SU(2) Yang-Mills fields which can be used to cancel some of these corrections and we study the main properties of this α '-corrected solution: supersymmetry, values of the near-horizon and asymptotic charges, behavior under α '-corrected T-duality, value of the entropy (using Wald formula directly in 10 dimensions), existence of small black holes etc. The value obtained for the entropy agrees, within the limits of approximation, with that obtained by microscopic methods. The α ' corrections coming from Wald's formula prove crucial for this result.

Water's hydrogen bonds in the hydrophobic effect: a simple model.

PubMed

Xu, Huafeng; Dill, Ken A

2005-12-15

We propose a simple analytical model to account for water's hydrogen bonds in the hydrophobic effect. It is based on computing a mean-field partition function for a water molecule in the first solvation shell around a solute molecule. The model treats the orientational restrictions from hydrogen bonding, and utilizes quantities that can be obtained from bulk water simulations. We illustrate the principles in a 2-dimensional Mercedes-Benz-like model. Our model gives good predictions for the heat capacity of hydrophobic solvation, reproduces the solvation energies and entropies at different temperatures with only one fitting parameter, and accounts for the solute size dependence of the hydrophobic effect. Our model supports the view that water's hydrogen bonding propensity determines the temperature dependence of the hydrophobic effect. It explains the puzzling experimental observation that dissolving a nonpolar solute in hot water has positive entropy.

Exergie /4th revised and enlarged edition/

NASA Astrophysics Data System (ADS)

Baloh, T.; Wittwer, E.

The theoretical concept of exergy is explained and its practical applications are discussed. Equilibrium and thermal equilibrium are reviewed as background, and exergy is considered as a reference point for solid-liquid, liquid-liquid, and liquid-gas systems. Exergetic calculations and their graphic depictions are covered. The concepts of enthalpy and entropy are reviewed in detail, including their applications to gas mixtures, solutions, and isolated substances. The exergy of gas mixtures, solutions, and isolated substances is discussed, including moist air, liquid water in water vapor, dry air, and saturation-limited solutions. Mollier exergy-enthalpy-entropy diagrams are presented for two-component systems, and exergy losses for throttling, isobaric mixing, and heat transfer are addressed. The relationship of exergy to various processes is covered, including chemical processes, combustion, and nuclear reactions. The optimization of evaporation plants through exergy is discussed. Calculative examples are presented for energy production and heating, industrial chemical processes, separation of liquid air, nuclear reactors, and others.

The Transport of Mass, Energy, and Entropy in Cryogenic Support Struts for Engineering Design

NASA Technical Reports Server (NTRS)

Elchert, J. P.

2012-01-01

Engineers working to understand and reduce cryogenic boil-off must solve a variety of transport problems. An important class of nonlinear problems involves the thermal and mechanical design of cryogenic struts. These classic problems are scattered about the literature and typically require too many resources to obtain. So, to save time for practicing engineers, the author presents this essay. Herein, a variety of new, old, and revisited analytical and finite difference solutions of the thermal problem are covered in this essay, along with commentary on approach and assumptions. This includes a few thermal radiation and conduction combined mode solutions with a discussion on insulation, optimum emissivity, and geometrical phenomenon. Solutions to cooling and heat interception problems are also presented, including a discussion of the entropy generation. The literature on the combined mechanical and thermal design of cryogenic support struts is reviewed with an introduction to the associated numerical methods.

The Transport of Mass, Energy, and Entropy in Cryogenic Support Struts for Engineering Design

NASA Technical Reports Server (NTRS)

Elchert, J. P.

2012-01-01

Engineers working to understand and reduce cryogenic boil-off must solve a. variety of transport problems. An important class of nonlinear problems involves the thermal and mechanical design of cryogenic struts. These classic problems are scattered about the literature and typically require too many resources to obtain. So, to save time for practicing engineers, the author presents this essay. Herein, a variety of new, old, and revisited analytical and finite difference solutions of the thermal problem are covered in this essay, along with commentary on approach and assumptions, This includes a few thermal radiation and conduction combined mode solution with a discussion on insulation, optimum emissivity, and geometrical phenomenon. Solutions to cooling and heat interception problems are also presented, including a discussion of the entropy generation. And the literature on the combined mechanical and thermal design of cryogenic support struts is reviewed with an introduction to the associated numerical methods.

Energy and maximum norm estimates for nonlinear conservation laws

NASA Technical Reports Server (NTRS)

Olsson, Pelle; Oliger, Joseph

1994-01-01

We have devised a technique that makes it possible to obtain energy estimates for initial-boundary value problems for nonlinear conservation laws. The two major tools to achieve the energy estimates are a certain splitting of the flux vector derivative f(u)(sub x), and a structural hypothesis, referred to as a cone condition, on the flux vector f(u). These hypotheses are fulfilled for many equations that occur in practice, such as the Euler equations of gas dynamics. It should be noted that the energy estimates are obtained without any assumptions on the gradient of the solution u. The results extend to weak solutions that are obtained as point wise limits of vanishing viscosity solutions. As a byproduct we obtain explicit expressions for the entropy function and the entropy flux of symmetrizable systems of conservation laws. Under certain circumstances the proposed technique can be applied repeatedly so as to yield estimates in the maximum norm.

A maximum (non-extensive) entropy approach to equity options bid-ask spread

NASA Astrophysics Data System (ADS)

Tapiero, Oren J.

2013-07-01

The cross-section of options bid-ask spreads with their strikes are modelled by maximising the Kaniadakis entropy. A theoretical model results with the bid-ask spread depending explicitly on the implied volatility; the probability of expiring at-the-money and an asymmetric information parameter (κ). Considering AIG as a test case for the period between January 2006 and October 2008, we find that information flows uniquely from the trading activity in the underlying asset to its derivatives. Suggesting that κ is possibly an option implied measure of the current state of trading liquidity in the underlying asset.

Soft hairy warped black hole entropy

NASA Astrophysics Data System (ADS)

Grumiller, Daniel; Hacker, Philip; Merbis, Wout

2018-02-01

We reconsider warped black hole solutions in topologically massive gravity and find novel boundary conditions that allow for soft hairy excitations on the horizon. To compute the associated symmetry algebra we develop a general framework to compute asymptotic symmetries in any Chern-Simons-like theory of gravity. We use this to show that the near horizon symmetry algebra consists of two u (1) current algebras and recover the surprisingly simple entropy formula S = 2 π( J 0 + + J 0 - ), where J 0 ± are zero mode charges of the current algebras. This provides the first example of a locally non-maximally symmetric configuration exhibiting this entropy law and thus non-trivial evidence for its universality.

Self-organization and entropy reduction in a living cell.

PubMed

Davies, Paul C W; Rieper, Elisabeth; Tuszynski, Jack A

2013-01-01

In this paper we discuss the entropy and information aspects of a living cell. Particular attention is paid to the information gain on assembling and maintaining a living state. Numerical estimates of the information and entropy reduction are given and discussed in the context of the cell's metabolic activity. We discuss a solution to an apparent paradox that there is less information content in DNA than in the proteins that are assembled based on the genetic code encrypted in DNA. When energy input required for protein synthesis is accounted for, the paradox is clearly resolved. Finally, differences between biological information and instruction are discussed. Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.

Symmetry for the duration of entropy-consuming intervals.

PubMed

García-García, Reinaldo; Domínguez, Daniel

2014-05-01

We introduce the violation fraction υ as the cumulative fraction of time that a mesoscopic system spends consuming entropy at a single trajectory in phase space. We show that the fluctuations of this quantity are described in terms of a symmetry relation reminiscent of fluctuation theorems, which involve a function Φ, which can be interpreted as an entropy associated with the fluctuations of the violation fraction. The function Φ, when evaluated for arbitrary stochastic realizations of the violation fraction, is odd upon the symmetry transformations that are relevant for the associated stochastic entropy production. This fact leads to a detailed fluctuation theorem for the probability density function of Φ. We study the steady-state limit of this symmetry in the paradigmatic case of a colloidal particle dragged by optical tweezers through an aqueous solution. Finally, we briefly discuss possible applications of our results for the estimation of free-energy differences from single-molecule experiments.

A computational study of entropy generation in magnetohydrodynamic flow and heat transfer over an unsteady stretching permeable sheet

NASA Astrophysics Data System (ADS)

Saeed Butt, Adnan; Ali, Asif

2014-01-01

The present article aims to investigate the entropy effects in magnetohydrodynamic flow and heat transfer over an unsteady permeable stretching surface. The time-dependent partial differential equations are converted into non-linear ordinary differential equations by suitable similarity transformations. The solutions of these equations are computed analytically by the Homotopy Analysis Method (HAM) then solved numerically by the MATLAB built-in routine. Comparison of the obtained results is made with the existing literature under limiting cases to validate our study. The effects of unsteadiness parameter, magnetic field parameter, suction/injection parameter, Prandtl number, group parameter and Reynolds number on flow and heat transfer characteristics are checked and analysed with the aid of graphs and tables. Moreover, the effects of these parameters on entropy generation number and Bejan number are also shown graphically. It is examined that the unsteadiness and presence of magnetic field augments the entropy production.

Exp(1076) Shades of Black: Aspects of Black Hole Microstates

NASA Astrophysics Data System (ADS)

Vasilakis, Orestis

In this thesis we examine smooth supergravity solutions known as "microstate geometries". These solutions have neither a horizon, nor a singularity, yet they have the same asymptotic structure and conserved charges as black holes. Specifically we study supersymmetric and extremal non-supersymmetric solutions. The goal of this program is to construct enough microstates to account for the correct scaling behavior of the black hole entropy with respect to the charges within the supergravity approximation. For supersymmetric systems that are ⅛-BPS, microstate geometries account so far only for Q5/4 of the total entropy S ˜ Q3/2, while for non-supersymmetric systems the known microstate geometries are sporadic. For the supersymmetric case we construct solutions with three and four charges. Five-dimensional systems with three and four charges are ⅛-BPS. Thus they admit macroscopic horizons making the supergravity approximation valid. For the three-charge case we present some steps towards the construction of the superstratum, a microstate geometry depending on arbitrary functions of two variables, which is expected to provide the necessary entropy for this class of solutions. Specifically we construct multiple concentric solutions with three electric and two dipole magnetic charges which depend on arbitrary functions of two variables and examine their properties. These solutions have no KKM charge and thus are singular. For the four-charge case we construct microstate geometries by extending results available in the literature for three charges. We find smooth solutions in terms of bubbled geometries with ambipolar Gibbons-Hawking base space and by constructing the relevant supertubes. In the non-supersymmetric case we work with a three-charge system of extremal black holes known as almost-BPS, which provides a controlled way of breaking sypersymmetry. By using supertubes we construct the first systematic example of a family of almost-BPS microstate geometries and examine the moduli space of solutions. Furthermore by using brane probe analysis we show that, despite the breaking of supersymmetry, almost-BPS solutions receive no quantum corrections and thus must be subject to some kind of non-renormalization theorem.

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

Noronha, Jorge; Denicol, Gabriel S.

In this paper we obtain an analytical solution of the relativistic Boltzmann equation under the relaxation time approximation that describes the out-of-equilibrium dynamics of a radially expanding massless gas. This solution is found by mapping this expanding system in flat spacetime to a static flow in the curved spacetime AdS 2 Ⓧ S 2. We further derive explicit analytic expressions for the momentum dependence of the single-particle distribution function as well as for the spatial dependence of its moments. We find that this dissipative system has the ability to flow as a perfect fluid even though its entropy density doesmore » not match the equilibrium form. The nonequilibrium contribution to the entropy density is shown to be due to higher-order scalar moments (which possess no hydrodynamical interpretation) of the Boltzmann equation that can remain out of equilibrium but do not couple to the energy-momentum tensor of the system. Furthermore, in this system the slowly moving hydrodynamic degrees of freedom can exhibit true perfect fluidity while being totally decoupled from the fast moving, nonhydrodynamical microscopic degrees of freedom that lead to entropy production.« 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.

Dynamic Wireless Network Based on Open Physical Layer

DTIC Science & Technology

2011-02-18

would yield the error- exponent optimal solutions. We solved this problem, and the detailed works are reported in [?]. It turns out that when Renyi ...is, during the communication session. A natural set of metrics of interests are the family of Renyi divergences. With a parameter of α that can be...tuned, Renyi entropy of a given distribution corresponds to the Shannon entropy, at α = 1, to the probability of detection error, at α =∞. This gives a

Entropy of black holes in N=2 supergravity

NASA Astrophysics Data System (ADS)

Chatterjee, A.

2018-07-01

Using the formalism of isolated horizons, we construct space of solutions of asymptotically flat extremal black holes in N=2 pure supergravity in 4 dimensions. We prove that the laws of black hole mechanics hold for these black holes. Further, restricting to constant area phase space, we show that the spherical horizons admit a Chern-Simons theory. Standard way of quantizing this topological theory and counting states confirms that entropy is indeed proportional to the area of horizon.

An entropy regularization method applied to the identification of wave distribution function for an ELF hiss event

NASA Astrophysics Data System (ADS)

Prot, Olivier; SantolíK, OndřEj; Trotignon, Jean-Gabriel; Deferaudy, Hervé

2006-06-01

An entropy regularization algorithm (ERA) has been developed to compute the wave-energy density from electromagnetic field measurements. It is based on the wave distribution function (WDF) concept. To assess its suitability and efficiency, the algorithm is applied to experimental data that has already been analyzed using other inversion techniques. The FREJA satellite data that is used consists of six spectral matrices corresponding to six time-frequency points of an ELF hiss-event spectrogram. The WDF analysis is performed on these six points and the results are compared with those obtained previously. A statistical stability analysis confirms the stability of the solutions. The WDF computation is fast and without any prespecified parameters. The regularization parameter has been chosen in accordance with the Morozov's discrepancy principle. The Generalized Cross Validation and L-curve criterions are then tentatively used to provide a fully data-driven method. However, these criterions fail to determine a suitable value of the regularization parameter. Although the entropy regularization leads to solutions that agree fairly well with those already published, some differences are observed, and these are discussed in detail. The main advantage of the ERA is to return the WDF that exhibits the largest entropy and to avoid the use of a priori models, which sometimes seem to be more accurate but without any justification.

Three-Dimensional Gene Map of Cancer Cell Types: Structural Entropy Minimisation Principle for Defining Tumour Subtypes

PubMed Central

Li, Angsheng; Yin, Xianchen; Pan, Yicheng

2016-01-01

In this study, we propose a method for constructing cell sample networks from gene expression profiles, and a structural entropy minimisation principle for detecting natural structure of networks and for identifying cancer cell subtypes. Our method establishes a three-dimensional gene map of cancer cell types and subtypes. The identified subtypes are defined by a unique gene expression pattern, and a three-dimensional gene map is established by defining the unique gene expression pattern for each identified subtype for cancers, including acute leukaemia, lymphoma, multi-tissue, lung cancer and healthy tissue. Our three-dimensional gene map demonstrates that a true tumour type may be divided into subtypes, each defined by a unique gene expression pattern. Clinical data analyses demonstrate that most cell samples of an identified subtype share similar survival times, survival indicators and International Prognostic Index (IPI) scores and indicate that distinct subtypes identified by our algorithms exhibit different overall survival times, survival ratios and IPI scores. Our three-dimensional gene map establishes a high-definition, one-to-one map between the biologically and medically meaningful tumour subtypes and the gene expression patterns, and identifies remarkable cells that form singleton submodules. PMID:26842724

Ab initio relaxation times and time-dependent Hamiltonians within the steepest-entropy-ascent quantum thermodynamic framework

NASA Astrophysics Data System (ADS)

Kim, Ilki; von Spakovsky, Michael R.

2017-08-01

Quantum systems driven by time-dependent Hamiltonians are considered here within the framework of steepest-entropy-ascent quantum thermodynamics (SEAQT) and used to study the thermodynamic characteristics of such systems. In doing so, a generalization of the SEAQT framework valid for all such systems is provided, leading to the development of an ab initio physically relevant expression for the intrarelaxation time, an important element of this framework and one that had as of yet not been uniquely determined as an integral part of the theory. The resulting expression for the relaxation time is valid as well for time-independent Hamiltonians as a special case and makes the description provided by the SEAQT framework more robust at the fundamental level. In addition, the SEAQT framework is used to help resolve a fundamental issue of thermodynamics in the quantum domain, namely, that concerning the unique definition of process-dependent work and heat functions. The developments presented lead to the conclusion that this framework is not just an alternative approach to thermodynamics in the quantum domain but instead one that uniquely sheds new light on various fundamental but as of yet not completely resolved questions of thermodynamics.

Time reversibility and nonequilibrium thermodynamics of second-order stochastic processes.

PubMed

Ge, Hao

2014-02-01

Nonequilibrium thermodynamics of a general second-order stochastic system is investigated. We prove that at steady state, under inversion of velocities, the condition of time reversibility over the phase space is equivalent to the antisymmetry of spatial flux and the symmetry of velocity flux. Then we show that the condition of time reversibility alone cannot always guarantee the Maxwell-Boltzmann distribution. Comparing the two conditions together, we find that the frictional force naturally emerges as the unique odd term of the total force at thermodynamic equilibrium, and is followed by the Einstein relation. The two conditions respectively correspond to two previously reported different entropy production rates. In the case where the external force is only position dependent, the two entropy production rates become one. We prove that such an entropy production rate can be decomposed into two non-negative terms, expressed respectively by the conditional mean and variance of the thermodynamic force associated with the irreversible velocity flux at any given spatial coordinate. In the small inertia limit, the former term becomes the entropy production rate of the corresponding overdamped dynamics, while the anomalous entropy production rate originates from the latter term. Furthermore, regarding the connection between the first law and second law, we find that in the steady state of such a limit, the anomalous entropy production rate is also the leading order of the Boltzmann-factor weighted difference between the spatial heat dissipation densities of the underdamped and overdamped dynamics, while their unweighted difference always tends to vanish.

Teaching Thermodynamics of Ideal Solutions: An Entropy-Based Approach to Help Students Better Understand and Appreciate the Subtleties of Solution Models

ERIC Educational Resources Information Center

Tomba, J. Pablo

2015-01-01

The thermodynamic formalism of ideal solutions is developed in most of the textbooks postulating a form for the chemical potential of a generic component, which is adapted from the thermodynamics of ideal gas mixtures. From this basis, the rest of useful thermodynamic properties can be derived straightforwardly without further hypothesis. Although…

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.

Wess-Zumino consistency condition for entanglement entropy.

PubMed

Banerjee, Shamik

2012-07-06

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

Topological Rényi Entropy after a Quantum Quench

NASA Astrophysics Data System (ADS)

Halász, Gábor B.; Hamma, Alioscia

2013-04-01

We present an analytical study on the resilience of topological order after a quantum quench. The system is initially prepared in the ground state of the toric-code model, and then quenched by switching on an external magnetic field. During the subsequent time evolution, the variation in topological order is detected via the topological Rényi entropy of order 2. We consider two different quenches: the first one has an exact solution, while the second one requires perturbation theory. In both cases, we find that the long-term time average of the topological Rényi entropy in the thermodynamic limit is the same as its initial value. Based on our results, we argue that topological order is resilient against a wide range of quenches.

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

NASA Technical Reports Server (NTRS)

Boney, L. R.

1974-01-01

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

Topological Rényi entropy after a quantum quench.

PubMed

Halász, Gábor B; Hamma, Alioscia

2013-04-26

We present an analytical study on the resilience of topological order after a quantum quench. The system is initially prepared in the ground state of the toric-code model, and then quenched by switching on an external magnetic field. During the subsequent time evolution, the variation in topological order is detected via the topological Rényi entropy of order 2. We consider two different quenches: the first one has an exact solution, while the second one requires perturbation theory. In both cases, we find that the long-term time average of the topological Rényi entropy in the thermodynamic limit is the same as its initial value. Based on our results, we argue that topological order is resilient against a wide range of quenches.

Kinetic equation and nonequilibrium entropy for a quasi-two-dimensional gas.

PubMed

Brey, J Javier; Maynar, Pablo; García de Soria, M I

2016-10-01

A kinetic equation for a dilute gas of hard spheres confined between two parallel plates separated a distance smaller than two particle diameters is derived. It is a Boltzmann-like equation, which incorporates the effect of the confinement on the particle collisions. A function S(t) is constructed by adding to the Boltzmann expression a confinement contribution. Then it is shown that for the solutions of the kinetic equation, S(t) increases monotonically in time, until the system reaches a stationary inhomogeneous state, when S becomes the equilibrium entropy of the confined system as derived from equilibrium statistical mechanics. From the entropy, other equilibrium properties are obtained, and molecular dynamics simulations are used to verify some of the theoretical predictions.

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.

The Lifespan of a Class of Smooth Spherically Symmetric Solutions of the Compressible Euler Equations with Variable Entropy in Three Space Dimensions

NASA Astrophysics Data System (ADS)

Godin, Paul

2005-09-01

We consider smooth three-dimensional spherically symmetric Eulerian flows of ideal polytropic gases with variable entropy, whose initial data are obtained by adding a small smooth perturbation with compact support to a constant state. Under a natural assumption, we obtain precise information on the asymptotic behavior of their lifespan when the size of the initial perturbation tends to 0. This is achieved by the construction and estimate of a suitable approximate flow.

Maximum Entropy Calculations on a Discrete Probability Space

DTIC Science & Technology

1986-01-01

constraints acting besides normalization. Statement 3: " The aim of this paper is to show that the die experiment just spoken of has solutions by classical ...analysis. Statement 4: We snall solve this problem in a purely classical way, without the need for recourse to any exotic estimator, such as ME." Note... The I’iximoun Entropy Principle lin i rejirk.ible -series ofT papers beginning in 1957, E. T. J.ayiieti (1957) be~gan a revuluuion in inductive

A positive and entropy-satisfying finite volume scheme for the Baer-Nunziato model

NASA Astrophysics Data System (ADS)

Coquel, Frédéric; Hérard, Jean-Marc; Saleh, Khaled

2017-02-01

We present a relaxation scheme for approximating the entropy dissipating weak solutions of the Baer-Nunziato two-phase flow model. This relaxation scheme is straightforwardly obtained as an extension of the relaxation scheme designed in [16] for the isentropic Baer-Nunziato model and consequently inherits its main properties. To our knowledge, this is the only existing scheme for which the approximated phase fractions, phase densities and phase internal energies are proven to remain positive without any restrictive condition other than a classical fully computable CFL condition. For ideal gas and stiffened gas equations of state, real values of the phasic speeds of sound are also proven to be maintained by the numerical scheme. It is also the only scheme for which a discrete entropy inequality is proven, under a CFL condition derived from the natural sub-characteristic condition associated with the relaxation approximation. This last property, which ensures the non-linear stability of the numerical method, is satisfied for any admissible equation of state. We provide a numerical study for the convergence of the approximate solutions towards some exact Riemann solutions. The numerical simulations show that the relaxation scheme compares well with two of the most popular existing schemes available for the Baer-Nunziato model, namely Schwendeman-Wahle-Kapila's Godunov-type scheme [39] and Tokareva-Toro's HLLC scheme [44]. The relaxation scheme also shows a higher precision and a lower computational cost (for comparable accuracy) than a standard numerical scheme used in the nuclear industry, namely Rusanov's scheme. Finally, we assess the good behavior of the scheme when approximating vanishing phase solutions.

A positive and entropy-satisfying finite volume scheme for the Baer–Nunziato model

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

Coquel, Frédéric, E-mail: frederic.coquel@cmap.polytechnique.fr; Hérard, Jean-Marc, E-mail: jean-marc.herard@edf.fr; Saleh, Khaled, E-mail: saleh@math.univ-lyon1.fr

We present a relaxation scheme for approximating the entropy dissipating weak solutions of the Baer–Nunziato two-phase flow model. This relaxation scheme is straightforwardly obtained as an extension of the relaxation scheme designed in for the isentropic Baer–Nunziato model and consequently inherits its main properties. To our knowledge, this is the only existing scheme for which the approximated phase fractions, phase densities and phase internal energies are proven to remain positive without any restrictive condition other than a classical fully computable CFL condition. For ideal gas and stiffened gas equations of state, real values of the phasic speeds of sound aremore » also proven to be maintained by the numerical scheme. It is also the only scheme for which a discrete entropy inequality is proven, under a CFL condition derived from the natural sub-characteristic condition associated with the relaxation approximation. This last property, which ensures the non-linear stability of the numerical method, is satisfied for any admissible equation of state. We provide a numerical study for the convergence of the approximate solutions towards some exact Riemann solutions. The numerical simulations show that the relaxation scheme compares well with two of the most popular existing schemes available for the Baer–Nunziato model, namely Schwendeman–Wahle–Kapila's Godunov-type scheme and Tokareva–Toro's HLLC scheme . The relaxation scheme also shows a higher precision and a lower computational cost (for comparable accuracy) than a standard numerical scheme used in the nuclear industry, namely Rusanov's scheme. Finally, we assess the good behavior of the scheme when approximating vanishing phase solutions.« less

High pressure synthesis of a hexagonal close-packed phase of the high-entropy alloy CrMnFeCoNi

DOE PAGES

Tracy, Cameron L.; Park, Sulgiye; Rittman, Dylan R.; ...

2017-05-25

High pressure x-ray diffraction measurements reveal that the face-centered cubic (fcc) high-entropy alloy CrMnFeCoNi transforms martensitically to a hexagonal close-packed (hcp) phase at ~14 GPa. We attribute this to suppression of the local magnetic moments, destabilizing the fcc phase. Similar to fcc-to-hcp transformations in Al and the noble gases, this transformation is sluggish, occurring over a range of >40 GPa. But, the behavior of CrMnFeCoNi is unique in that the hcp phase is retained following decompression to ambient pressure, yielding metastable fcc-hcp mixtures.

Alfvén simple waves

NASA Astrophysics Data System (ADS)

Webb, G. M.; Zank, G. P.; Burrows, R. H.; Ratkiewicz, R. E.

2011-02-01

Multi-dimensional Alfvén simple waves in magnetohydrodynamics (MHD) are investigated using Boillat's formalism. For simple wave solutions, all physical variables (the gas density, pressure, fluid velocity, entropy, and magnetic field induction in the MHD case) depend on a single phase function ϕ, which is a function of the space and time variables. The simple wave ansatz requires that the wave normal and the normal speed of the wave front depend only on the phase function ϕ. This leads to an implicit equation for the phase function and a generalization of the concept of a plane wave. We obtain examples of Alfvén simple waves, based on the right eigenvector solutions for the Alfvén mode. The Alfvén mode solutions have six integrals, namely that the entropy, density, magnetic pressure, and the group velocity (the sum of the Alfvén and fluid velocity) are constant throughout the wave. The eigenequations require that the rate of change of the magnetic induction B with ϕ throughout the wave is perpendicular to both the wave normal n and B. Methods to construct simple wave solutions based on specifying either a solution ansatz for n(ϕ) or B(ϕ) are developed.

Alfven Simple Waves

NASA Astrophysics Data System (ADS)

Webb, G. M.; Zank, G. P.; Burrows, R.

2009-12-01

Multi-dimensional Alfvén simple waves in magnetohydrodynamics (MHD) are investigated using Boillat's formalism. For simple wave solutions, all physical variables (the gas density, pressure, fluid velocity, entropy, and magnetic field induction in the MHD case) depend on a single phase function ǎrphi which is a function of the space and time variables. The simple wave ansatz requires that the wave normal and the normal speed of the wave front depend only on the phase function ǎrphi. This leads to an implicit equation for the phase function, and a generalisation of the concept of a plane wave. We obtain examples of Alfvén simple waves, based on the right eigenvector solutions for the Alfvén mode. The Alfvén mode solutions have six integrals, namely that the entropy, density, magnetic pressure and the group velocity (the sum of the Alfvén and fluid velocity) are constant throughout the wave. The eigen-equations require that the rate of change of the magnetic induction B with ǎrphi throughout the wave is perpendicular to both the wave normal n and B. Methods to construct simple wave solutions based on specifying either a solution ansatz for n(ǎrphi) or B(ǎrphi) are developed.

Tested Demonstrations.

ERIC Educational Resources Information Center

Gilbert, George L., Ed.

1990-01-01

Presented are two demonstrations; "Heat of Solution and Colligative Properties: An Illustration of Enthalpy and Entropy," and "A Vapor Pressure Demonstration." Included are lists of materials and experimental procedures. Apparatus needed are illustrated. (CW)

Carbothermal shock synthesis of high-entropy-alloy nanoparticles

NASA Astrophysics Data System (ADS)

Yao, Yonggang; Huang, Zhennan; Xie, Pengfei; Lacey, Steven D.; Jacob, Rohit Jiji; Xie, Hua; Chen, Fengjuan; Nie, Anmin; Pu, Tiancheng; Rehwoldt, Miles; Yu, Daiwei; Zachariah, Michael R.; Wang, Chao; Shahbazian-Yassar, Reza; Li, Ju; Hu, Liangbing

2018-03-01

The controllable incorporation of multiple immiscible elements into a single nanoparticle merits untold scientific and technological potential, yet remains a challenge using conventional synthetic techniques. We present a general route for alloying up to eight dissimilar elements into single-phase solid-solution nanoparticles, referred to as high-entropy-alloy nanoparticles (HEA-NPs), by thermally shocking precursor metal salt mixtures loaded onto carbon supports [temperature ~2000 kelvin (K), 55-millisecond duration, rate of ~105 K per second]. We synthesized a wide range of multicomponent nanoparticles with a desired chemistry (composition), size, and phase (solid solution, phase-separated) by controlling the carbothermal shock (CTS) parameters (substrate, temperature, shock duration, and heating/cooling rate). To prove utility, we synthesized quinary HEA-NPs as ammonia oxidation catalysts with ~100% conversion and >99% nitrogen oxide selectivity over prolonged operations.

Entanglement dynamics following a sudden quench: An exact solution

NASA Astrophysics Data System (ADS)

Ghosh, Supriyo; Gupta, Kumar S.; Srivastava, Shashi C. L.

2017-12-01

We present an exact and fully analytical treatment of the entanglement dynamics for an isolated system of N coupled oscillators following a sudden quench of the system parameters. The system is analyzed using the solutions of the time-dependent Schrodinger's equation, which are obtained by solving the corresponding nonlinear Ermakov equations. The entanglement entropies exhibit a multi-oscillatory behaviour, where the number of dynamically generated time scales increases with N. The harmonic chains exhibit entanglement revival and for larger values of N (> 10), we find near-critical logarithmic scaling for the entanglement entropy, which is modulated by a time-dependent factor. The N = 2 case is equivalent to the two-site Bose-Hubbard model in the tunneling regime, which is amenable to empirical realization in cold-atom systems.

Retention behavior of neutral solutes in pressurized flow-driven capillary electrochromatography using an ODS column.

PubMed

Nakagawa, Hiroyuki; Kitagawa, Shinya; Araki, Shuki; Ohtani, Hajime

2006-02-01

Several alkyl benzenes are separated by pressurized flow-driven capillary electrochromatography using a temperature-controlled capillary column packed with octadecyl siloxane-modified silica gel, and the effect of applied voltage on the retention is investigated. The van't Hoff plot shows good linearity at the column temperature between 305 and 330 K under applications from -6 to +6 kV. The applied voltage causes a relatively large variation in the enthalpy and the entropy of transfer of the solute from the mobile phase to the stationary phase (> 20%). However, the direction of variation in the enthalpy is almost opposite to that in the entropy, both of which might compensate each other. Therefore, the retention factor is not significantly varied (< 4%) by the application of voltage.

A surprising role for conformational entropy in protein function

PubMed Central

Wand, A. Joshua; Moorman, Veronica R.; Harpole, Kyle W.

2014-01-01

Formation of high-affinity complexes is critical for the majority of enzymatic reactions involving proteins. The creation of the family of Michaelis and other intermediate complexes during catalysis clearly involves a complicated manifold of interactions that are diverse and complex. Indeed, computing the energetics of interactions between proteins and small molecule ligands using molecular structure alone remains a grand challenge. One of the most difficult contributions to the free energy of protein-ligand complexes to experimentally access is that due to changes in protein conformational entropy. Fortunately, recent advances in solution nuclear magnetic resonance (NMR) relaxation methods have enabled the use of measures-of-motion between conformational states of a protein as a proxy for conformational entropy. This review briefly summarizes the experimental approaches currently employed to characterize fast internal motion in proteins, how this information is used to gain insight into conformational entropy, what has been learned and what the future may hold for this emerging view of protein function. PMID:23478875

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

PubMed Central

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

2010-01-01

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

Music viewed by its entropy content: A novel window for comparative analysis

PubMed Central

Febres, Gerardo; Jaffe, Klaus

2017-01-01

Polyphonic music files were analyzed using the set of symbols that produced the Minimal Entropy Description, which we call the Fundamental Scale. This allowed us to create a novel space to represent music pieces by developing: (a) a method to adjust a textual description from its original scale of observation to an arbitrarily selected scale, (b) a method to model the structure of any textual description based on the shape of the symbol frequency profiles, and (c) the concept of higher order entropy as the entropy associated with the deviations of a frequency-ranked symbol profile from a perfect Zipfian profile. We call this diversity index the ‘2nd Order Entropy’. Applying these methods to a variety of musical pieces showed how the space of ‘symbolic specific diversity-entropy’ and that of ‘2nd order entropy’ captures characteristics that are unique to each music type, style, composer and genre. Some clustering of these properties around each musical category is shown. These methods allow us to visualize a historic trajectory of academic music across this space, from medieval to contemporary academic music. We show that the description of musical structures using entropy, symbol frequency profiles and specific symbolic diversity allows us to characterize traditional and popular expressions of music. These classification techniques promise to be useful in other disciplines for pattern recognition and machine learning. PMID:29040288

Like Beauty, Complexity is Hard to Define

NASA Astrophysics Data System (ADS)

Tsallis, Constantino

Like beauty, complexity is hard to define and rather easy to identify: nonlinear dynamics, strongly interconnected simple elements, some sort of divisoria aquorum between order and disorder. Before focusing on complexity, let us remember that the theoretical pillars of contemporary physics are mechanics (Newtonian, relativistic, quantum), Maxwell electromagnetism, and (Boltzmann-Gibbs, BG) statistical mechanics - obligatory basic disciplines in any advanced course in physics. The firstprinciple statistical-mechanical approach starts from (microscopic) electro-mechanics and theory of probabilities, and, through a variety of possible mesoscopic descriptions, arrives to (oscopic) thermodynamics. In the middle of this trip, we cross energy and entropy. Energy is related to the possible microscopic configurations of the system, whereas entropy is related to the corresponding probabilities. Therefore, in some sense, entropy represents a concept which, epistemologically speaking, is one step further with regard to energy. The fact that energy is not parameter-independent is very familiar: the kinetic energy of a truck is very different from that of a fly, and the relativistic energy of a fast electron is very different from its classical value, and so on. What about entropy? One hundred and forty years of tradition, and hundreds - we may even say thousands - of impressive theoretical successes of the parameter-free BG entropy have sedimented, in the mind of many scientists, the conviction that it is unique. However, it can be straightforwardly argued that, in general, this is not the case...

Dislocations and deformation microstructure in a B2-ordered Al28Co20Cr11Fe15Ni26 high-entropy alloy

NASA Astrophysics Data System (ADS)

Feuerbacher, Michael

2016-07-01

High-entropy alloys are multicomponent metallic materials currently attracting high research interest. They display a unique combination of chemical disorder and crystalline long-range order, and due to their attractive properties are promising candidates for technological application. Many high-entropy alloys possess surprisingly high strength, occasionally in combination with high ductility and low density. The mechanisms effecting these attractive mechanical properties are not understood. This study addresses the deformation mechanism of a Al28Co20Cr11Fe15Ni26 high-entropy alloy, which is a two-phase material, consisting of a B2-ordered matrix and disordered body-centred inclusions. We quantitatively analyse the microstructure and dislocations in deformed samples by transmission-electron-microscopic methods including weak-beam imaging and convergent-beam electron diffraction. We find that the deformation process in the B2 phase is dominated by heterogeneous slip of screw dislocations gliding on planes. The dislocations are perfect superdislocations of the B2 lattice and show no dissociation. This indicates that the antiphase-boundary energy in the structure is very high, inhibiting spread of the dislocation core. Along with the observation of a widely extending strain field associated to the dislocations, our results provide a possible explanation for the high strength of this high-entropy alloy as a direct consequence of its dislocation structure.

In-situ electrochemical-AFM study of localized corrosion of AlxCoCrFeNi high-entropy alloys in chloride solution

NASA Astrophysics Data System (ADS)

Shi, Yunzhu; Collins, Liam; Balke, Nina; Liaw, Peter K.; Yang, Bin

2018-05-01

In-situ electrochemical (EC)-AFM is employed to investigate the localized corrosion of the AlxCoCrFeNi high-entropy alloys (HEAs). Surface topography changes on the micro/sub-micro scale are monitored at different applied anodizing potentials in a 3.5 wt% NaCl solution. The microstructural evolutions with the increased Al content in the alloys are characterized by SEM, TEM, EDS and EBSD. The results show that by increasing the Al content, the microstructure changes from single solid-solution to multi-phases, leading to the segregations of elements. Due to the microstructural variations in the AlxCoCrFeNi HEAs, localized corrosion processes in different ways after the breakdown of the passive film, which changes from pitting to phase boundary corrosion. The XPS results indicate that an increased Al content in the alloys/phases corresponds to a decreased corrosion resistance of the surface passive film.

Adsorption of nicotine from aqueous solution onto hydrophobic zeolite type USY

NASA Astrophysics Data System (ADS)

Lazarevic, Natasa; Adnadjevic, Borivoj; Jovanovic, Jelena

2011-07-01

The isothermal adsorption of nicotine from an aqueous solution onto zeolite type USY was investigated. The adsorption isotherms of nicotine onto the zeolite at different temperatures ranging from 298 to 322 K were determined. It was found that the adsorption isotherms can be described by the model of Freundlich adsorption isotherm. Based on the adsorption isotherms the changes of adsorption heat, free energy and entropy with adsorption degree were determined. The determined decrease of adsorption heat with adsorption degree can be explained by the presence of the adsorption centers of different energy and concentration on interface of zeolite-nicotine solution. It was found that the probability function of density distribution of the heat of adsorption (DDF) has exponential form. It was concluded that the possibility of fitting the adsorption isotherms of nicotine onto the zeolite by Freundlich adsorption isotherm was a direct consequence of that. The determined increase in entropy with the increase in adsorption degree can be explained with the change of phase state of adsorbed nicotine.

Entangled de Sitter from stringy axionic Bell pair I: an analysis using Bunch-Davies vacuum

NASA Astrophysics Data System (ADS)

Choudhury, Sayantan; Panda, Sudhakar

2018-01-01

In this work, we study the quantum entanglement and compute entanglement entropy in de Sitter space for a bipartite quantum field theory driven by an axion originating from Type IIB string compactification on a Calabi-Yau three fold (CY^3) and in the presence of an NS5 brane. For this computation, we consider a spherical surface S^2, which divides the spatial slice of de Sitter (dS_4) into exterior and interior sub-regions. We also consider the initial choice of vacuum to be Bunch-Davies state. First we derive the solution of the wave function of the axion in a hyperbolic open chart by constructing a suitable basis for Bunch-Davies vacuum state using Bogoliubov transformation. We then derive the expression for density matrix by tracing over the exterior region. This allows us to compute the entanglement entropy and Rényi entropy in 3+1 dimension. Furthermore, we quantify the UV-finite contribution of the entanglement entropy which contain the physics of long range quantum correlations of our expanding universe. Finally, our analysis complements the necessary condition for generating non-vanishing entanglement entropy in primordial cosmology due to the axion.

Teaching Electrostatics and Entropy in Introductory Physics

NASA Astrophysics Data System (ADS)

Reeves, Mark

Entropy changes underlie the physics that dominates biological interactions. Indeed, introductory biology courses often begin with an exploration of the qualities of water that are important to living systems. However, one idea that is not explicitly addressed in most introductory physics or biology courses is important contribution of the entropy in driving fundamental biological processes towards equilibrium. I will present material developed to teach electrostatic screening in solutions and the function of nerve cells where entropic effects act to counterbalance electrostatic attraction. These ideas are taught in an introductory, calculus-based physics course to biomedical engineers using SCALEUP pedagogy. Results of student mastering of complex problems that cross disciplinary boundaries between biology and physics, as well as the challenges that they face in learning this material will be presented.

Building a Foundation for Bioenergetics

ERIC Educational Resources Information Center

Hamori, Eugene

2002-01-01

To give students a lasting comprehension of bioenergetics, first such basics as heat, work, equilibrium, entropy, free energy, closed "versus" open systems, steady state, and reversibility should be explained to them in a meticulous manner, albeit with a minimal use of mathematical formulae. The unique feature of thermodynamics, that it does not…

Secondary structural entropy in RNA switch (Riboswitch) identification.

PubMed

Manzourolajdad, Amirhossein; Arnold, Jonathan

2015-04-28

RNA regulatory elements play a significant role in gene regulation. Riboswitches, a widespread group of regulatory RNAs, are vital components of many bacterial genomes. These regulatory elements generally function by forming a ligand-induced alternative fold that controls access to ribosome binding sites or other regulatory sites in RNA. Riboswitch-mediated mechanisms are ubiquitous across bacterial genomes. A typical class of riboswitch has its own unique structural and biological complexity, making de novo riboswitch identification a formidable task. Traditionally, riboswitches have been identified through comparative genomics based on sequence and structural homology. The limitations of structural-homology-based approaches, coupled with the assumption that there is a great diversity of undiscovered riboswitches, suggests the need for alternative methods for riboswitch identification, possibly based on features intrinsic to their structure. As of yet, no such reliable method has been proposed. We used structural entropy of riboswitch sequences as a measure of their secondary structural dynamics. Entropy values of a diverse set of riboswitches were compared to that of their mutants, their dinucleotide shuffles, and their reverse complement sequences under different stochastic context-free grammar folding models. Significance of our results was evaluated by comparison to other approaches, such as the base-pairing entropy and energy landscapes dynamics. Classifiers based on structural entropy optimized via sequence and structural features were devised as riboswitch identifiers and tested on Bacillus subtilis, Escherichia coli, and Synechococcus elongatus as an exploration of structural entropy based approaches. The unusually long untranslated region of the cotH in Bacillus subtilis, as well as upstream regions of certain genes, such as the sucC genes were associated with significant structural entropy values in genome-wide examinations. Various tests show that there is in fact a relationship between higher structural entropy and the potential for the RNA sequence to have alternative structures, within the limitations of our methodology. This relationship, though modest, is consistent across various tests. Understanding the behavior of structural entropy as a fairly new feature for RNA conformational dynamics, however, may require extensive exploratory investigation both across RNA sequences and folding models.

Entropic Imaging of Cataract Lens: An In Vitro Study

PubMed Central

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

2014-01-01

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

On Entropy Trail

NASA Astrophysics Data System (ADS)

Farokhi, Saeed; Taghavi, Ray; Keshmiri, Shawn

2015-11-01

Stealth technology is developed for military aircraft to minimize their signatures. The primary attention was focused on radar signature, followed by the thermal and noise signatures of the vehicle. For radar evasion, advanced configuration designs, extensive use of carbon composites and radar-absorbing material, are developed. On thermal signature, mainly in the infra-red (IR) bandwidth, the solution was found in blended rectangular nozzles of high aspect ratio that are shielded from ground detectors. For noise, quiet and calm jets are integrated into vehicles with low-turbulence configuration design. However, these technologies are totally incapable of detecting new generation of revolutionary aircraft. These shall use all electric, distributed, propulsion system that are thermally transparent. In addition, composite skin and non-emitting sensors onboard the aircraft will lead to low signature. However, based on the second-law of thermodynamics, there is no air vehicle that can escape from leaving an entropy trail. Entropy is thus the only inevitable signature of any system, that once measured, can detect the source. By characterizing the entropy field based on its statistical properties, the source may be recognized, akin to face recognition technology. Direct measurement of entropy is cumbersome, however as a derived property, it can be easily measured. The measurement accuracy depends on the probe design and the sensors onboard. One novel air data sensor suite is introduced with promising potential to capture the entropy trail.

Measuring Complexity and Predictability of Time Series with Flexible Multiscale Entropy for Sensor Networks

PubMed Central

Zhou, Renjie; Yang, Chen; Wan, Jian; Zhang, Wei; Guan, Bo; Xiong, Naixue

2017-01-01

Measurement of time series complexity and predictability is sometimes the cornerstone for proposing solutions to topology and congestion control problems in sensor networks. As a method of measuring time series complexity and predictability, multiscale entropy (MSE) has been widely applied in many fields. However, sample entropy, which is the fundamental component of MSE, measures the similarity of two subsequences of a time series with either zero or one, but without in-between values, which causes sudden changes of entropy values even if the time series embraces small changes. This problem becomes especially severe when the length of time series is getting short. For solving such the problem, we propose flexible multiscale entropy (FMSE), which introduces a novel similarity function measuring the similarity of two subsequences with full-range values from zero to one, and thus increases the reliability and stability of measuring time series complexity. The proposed method is evaluated on both synthetic and real time series, including white noise, 1/f noise and real vibration signals. The evaluation results demonstrate that FMSE has a significant improvement in reliability and stability of measuring complexity of time series, especially when the length of time series is short, compared to MSE and composite multiscale entropy (CMSE). The proposed method FMSE is capable of improving the performance of time series analysis based topology and traffic congestion control techniques. PMID:28383496

Measuring Complexity and Predictability of Time Series with Flexible Multiscale Entropy for Sensor Networks.

PubMed

Zhou, Renjie; Yang, Chen; Wan, Jian; Zhang, Wei; Guan, Bo; Xiong, Naixue

2017-04-06

Measurement of time series complexity and predictability is sometimes the cornerstone for proposing solutions to topology and congestion control problems in sensor networks. As a method of measuring time series complexity and predictability, multiscale entropy (MSE) has been widely applied in many fields. However, sample entropy, which is the fundamental component of MSE, measures the similarity of two subsequences of a time series with either zero or one, but without in-between values, which causes sudden changes of entropy values even if the time series embraces small changes. This problem becomes especially severe when the length of time series is getting short. For solving such the problem, we propose flexible multiscale entropy (FMSE), which introduces a novel similarity function measuring the similarity of two subsequences with full-range values from zero to one, and thus increases the reliability and stability of measuring time series complexity. The proposed method is evaluated on both synthetic and real time series, including white noise, 1/f noise and real vibration signals. The evaluation results demonstrate that FMSE has a significant improvement in reliability and stability of measuring complexity of time series, especially when the length of time series is short, compared to MSE and composite multiscale entropy (CMSE). The proposed method FMSE is capable of improving the performance of time series analysis based topology and traffic congestion control techniques.

Emergent 1d Ising Behavior in AN Elementary Cellular Automaton Model

NASA Astrophysics Data System (ADS)

Kassebaum, Paul G.; Iannacchione, Germano S.

The fundamental nature of an evolving one-dimensional (1D) Ising model is investigated with an elementary cellular automaton (CA) simulation. The emergent CA simulation employs an ensemble of cells in one spatial dimension, each cell capable of two microstates interacting with simple nearest-neighbor rules and incorporating an external field. The behavior of the CA model provides insight into the dynamics of coupled two-state systems not expressible by exact analytical solutions. For instance, state progression graphs show the causal dynamics of a system through time in relation to the system's entropy. Unique graphical analysis techniques are introduced through difference patterns, diffusion patterns, and state progression graphs of the 1D ensemble visualizing the evolution. All analyses are consistent with the known behavior of the 1D Ising system. The CA simulation and new pattern recognition techniques are scalable (in both dimension, complexity, and size) and have many potential applications such as complex design of materials, control of agent systems, and evolutionary mechanism design.

Numerical solutions of ideal quantum gas dynamical flows governed by semiclassical ellipsoidal-statistical distribution.

PubMed

Yang, Jaw-Yen; Yan, Chih-Yuan; Diaz, Manuel; Huang, Juan-Chen; Li, Zhihui; Zhang, Hanxin

2014-01-08

The ideal quantum gas dynamics as manifested by the semiclassical ellipsoidal-statistical (ES) equilibrium distribution derived in Wu et al. (Wu et al . 2012 Proc. R. Soc. A 468 , 1799-1823 (doi:10.1098/rspa.2011.0673)) is numerically studied for particles of three statistics. This anisotropic ES equilibrium distribution was derived using the maximum entropy principle and conserves the mass, momentum and energy, but differs from the standard Fermi-Dirac or Bose-Einstein distribution. The present numerical method combines the discrete velocity (or momentum) ordinate method in momentum space and the high-resolution shock-capturing method in physical space. A decoding procedure to obtain the necessary parameters for determining the ES distribution is also devised. Computations of two-dimensional Riemann problems are presented, and various contours of the quantities unique to this ES model are illustrated. The main flow features, such as shock waves, expansion waves and slip lines and their complex nonlinear interactions, are depicted and found to be consistent with existing calculations for a classical gas.

High-Definition Self-Assemblies driven by the Hydrophobic Effect: Synthesis and Properties of a Supramolecular Nano-Capsule

PubMed Central

Liu, Simin

2008-01-01

High definition self-assemblies, those that possess order at the molecular level, are most commonly made from subunits possessing metals and metal coordination sites, or groups capable of partaking in hydrogen bonding. In other words, enthalpy is the driving force behind the free energy of assembly. The hydrophobic effect engenders the possibility of (nominally) relying not on enthalpy but entropy to drive assembly. Towards this idea, we describe how template molecules can trigger the dimerization of a cavitand in aqueous solution, and in doing so are encapsulated within the resulting capsule. Although not held together by (enthalpically) strong and directional non-covalent forces, these capsules possess considerable thermodynamic and kinetic stability. As a result, they display unusual and even unique properties. We discuss some of these, including the use of the capsule as a nano-scale reaction chamber and how they can bring about the separation of hydrocarbon gases. PMID:18685753

Nonlinear inhomogeneous Fokker-Planck equations: Entropy and free-energy time evolution.

PubMed

Sicuro, Gabriele; Rapčan, Peter; Tsallis, Constantino

2016-12-01

We extend a recently introduced free-energy formalism for homogeneous Fokker-Planck equations to a wide, and physically appealing, class of inhomogeneous nonlinear Fokker-Planck equations. In our approach, the free-energy functional is expressed in terms of an entropic functional and an auxiliary potential, both derived from the coefficients of the equation. With reference to the introduced entropic functional, we discuss the entropy production in a relaxation process towards equilibrium. The properties of the stationary solutions of the considered Fokker-Planck equations are also discussed.

[Determination by thermometric titrimetry of the thermodynamic parameters of water/n-octanol transfer of several non-steroidal anti-inflammatory drugs].

PubMed

Burgot, G; Burgot, J L

1995-01-01

The calorimetric determination by thermometric titrimetry of the water/n-octanol transfer enthalpies of some non steroidic anti-inflammatory compounds is described. By combining the values obtained with that of the free enthalpies of transfer issuing from the values of corresponding log P, it is possible to determinate the transfer entropies of the solutes. The whole results of the show that almost the transfers are both enthalpy and entropy driven. They demonstrate the occurrence of three different mechanisms of transfer.

Local electronic effects and irradiation resistance in high-entropy alloys

DOE PAGES

Egami, Takeshi; Stocks, George Malcolm; Nicholson, Don; ...

2015-08-14

High-entropy alloys are multicomponent solid solutions in which various elements with different chemistries and sizes occupy the same crystallographic lattice sites. Thus, none of the atoms perfectly fit the lattice site, giving rise to considerable local lattice distortions and atomic-level stresses. These characteristics can be beneficial for performance under both radiation and in a high-temperature environment, making them attractive candidates as nuclear materials. We discuss electronic origin of the atomic-level stresses based upon first-principles calculations using a density functional theory approach.

Deformation of extremal black holes from stringy interactions

NASA Astrophysics Data System (ADS)

Chen, Baoyi; Stein, Leo C.

2018-04-01

Black holes are a powerful setting for studying general relativity and theories beyond GR. However, analytical solutions for rotating black holes in beyond-GR theories are difficult to find because of the complexity of such theories. In this paper, we solve for the deformation to the near-horizon extremal Kerr metric due to two example string-inspired beyond-GR theories: Einstein-dilaton-Gauss-Bonnet and dynamical Chern-Simons theory. We accomplish this by making use of the enhanced symmetry group of NHEK and the weak-coupling limit of EdGB and dCS. We find that the EdGB metric deformation has a curvature singularity, while the dCS metric is regular. From these solutions, we compute orbital frequencies, horizon areas, and entropies. This sets the stage for analytically understanding the microscopic origin of black hole entropy in beyond-GR theories.

Maximum nonlocality and minimum uncertainty using magic states

NASA Astrophysics Data System (ADS)

Howard, Mark

2015-04-01

We prove that magic states from the Clifford hierarchy give optimal solutions for tasks involving nonlocality and entropic uncertainty with respect to Pauli measurements. For both the nonlocality and uncertainty tasks, stabilizer states are the worst possible pure states, so our solutions have an operational interpretation as being highly nonstabilizer. The optimal strategy for a qudit version of the Clauser-Horne-Shimony-Holt game in prime dimensions is achieved by measuring maximally entangled states that are isomorphic to single-qudit magic states. These magic states have an appealingly simple form, and our proof shows that they are "balanced" with respect to all but one of the mutually unbiased stabilizer bases. Of all equatorial qudit states, magic states minimize the average entropic uncertainties for collision entropy and also, for small prime dimensions, min-entropy, a fact that may have implications for cryptography.

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

Corrosion Behaviour in Human Stimulation Media of a High Entropy Titan-Based Alloy

NASA Astrophysics Data System (ADS)

Ghiban, B.; Popescu, G.; Lazar, C.; Rosu, L.; Constantin, I.; Olaru, M.; Carlan, B.

2018-06-01

The paper presents results on the corrosion behavior of high entropy alloys, commonly called BIOHEA in human physiological simulating media, respectively in the NaCl infusion solution and Ringer’s lactate infusion solution. Corrosion tests were performed by potendiodinamic test using AUTOLAB type potentiostat equipped with specialized corrosion software including the PGSTAT302N, BA and SCAN250 modules. Three entropy alloy systems were investigated: FeTa0.5Nb0.5Ti1.5Zr0.5 (BIOHEA 1), FeMnNb0.5TiZr0.5 (BIOHEA 3), FeTa0.5Nb0.5TiZr0.5 (BIOHEA 4), and BIOHEA alloy 2 was obtained by remelting BIOHEA 1. A comparison of the results obtained in the present tests and the data from the literature shows, on the one hand, that the global results can be compared with the different results from the literature, and, on the other hand, the results are new, in the sense that in any work there are no combinations of alloys studied here or human simulating medians used for testing. The conclusion of the experimental investigations in the present paper is the fact that regardless of the simulation test environment, all the alloys experimental alloys have similar behaviors, there is a difference between the chemical composition of the experimental alloy and the displacement of the corrosion potential values at electropositive values, decreasing of corrosion current, and corrosion rates. The experimental results allow the corrosion resistance of the investigated alloys, alloy BIOHEA 2 having the best corrosion behavior in both test media, with very low corrosion rates (respectivelly 0.067 μm/year in NaCl infusion solution, and 0.021 μm / year in Ringer’s lactate infusion solution).

Multipoint Optimal Minimum Entropy Deconvolution and Convolution Fix: Application to vibration fault detection

NASA Astrophysics Data System (ADS)

McDonald, Geoff L.; Zhao, Qing

2017-01-01

Minimum Entropy Deconvolution (MED) has been applied successfully to rotating machine fault detection from vibration data, however this method has limitations. A convolution adjustment to the MED definition and solution is proposed in this paper to address the discontinuity at the start of the signal - in some cases causing spurious impulses to be erroneously deconvolved. A problem with the MED solution is that it is an iterative selection process, and will not necessarily design an optimal filter for the posed problem. Additionally, the problem goal in MED prefers to deconvolve a single-impulse, while in rotating machine faults we expect one impulse-like vibration source per rotational period of the faulty element. Maximum Correlated Kurtosis Deconvolution was proposed to address some of these problems, and although it solves the target goal of multiple periodic impulses, it is still an iterative non-optimal solution to the posed problem and only solves for a limited set of impulses in a row. Ideally, the problem goal should target an impulse train as the output goal, and should directly solve for the optimal filter in a non-iterative manner. To meet these goals, we propose a non-iterative deconvolution approach called Multipoint Optimal Minimum Entropy Deconvolution Adjusted (MOMEDA). MOMEDA proposes a deconvolution problem with an infinite impulse train as the goal and the optimal filter solution can be solved for directly. From experimental data on a gearbox with and without a gear tooth chip, we show that MOMEDA and its deconvolution spectrums according to the period between the impulses can be used to detect faults and study the health of rotating machine elements effectively.

Weldability of a high entropy CrMnFeCoNi alloy

DOE PAGES

Wu, Zhenggang; David, Stan A.; Feng, Zhili; ...

2016-07-19

We present the high-entropy alloys are unique alloys in which five or more elements are all in high concentrations. In order to determine its potential as a structural alloy, a model face-centered-cubic CrMnFeCoNi alloy was selected to investigate its weldability. Welds produced by electron beam welding show no cracking. The grain structures within the fusion zone (FZ) are controlled by the solidification behavior of the weld pool. The weldment possesses mechanical properties comparable to those of the base metal (BM) at both room and cryogenic temperatures. Finally, compared with the BM, deformation twinning was more pronounced in the FZ ofmore » the tested alloy.« less

A basic introduction to the thermodynamics of the Earth system far from equilibrium and maximum entropy production

PubMed Central

Kleidon, A.

2010-01-01

The Earth system is remarkably different from its planetary neighbours in that it shows pronounced, strong global cycling of matter. These global cycles result in the maintenance of a unique thermodynamic state of the Earth's atmosphere which is far from thermodynamic equilibrium (TE). Here, I provide a simple introduction of the thermodynamic basis to understand why Earth system processes operate so far away from TE. I use a simple toy model to illustrate the application of non-equilibrium thermodynamics and to classify applications of the proposed principle of maximum entropy production (MEP) to such processes into three different cases of contrasting flexibility in the boundary conditions. I then provide a brief overview of the different processes within the Earth system that produce entropy, review actual examples of MEP in environmental and ecological systems, and discuss the role of interactions among dissipative processes in making boundary conditions more flexible. I close with a brief summary and conclusion. PMID:20368248

A basic introduction to the thermodynamics of the Earth system far from equilibrium and maximum entropy production.

PubMed

Kleidon, A

2010-05-12

The Earth system is remarkably different from its planetary neighbours in that it shows pronounced, strong global cycling of matter. These global cycles result in the maintenance of a unique thermodynamic state of the Earth's atmosphere which is far from thermodynamic equilibrium (TE). Here, I provide a simple introduction of the thermodynamic basis to understand why Earth system processes operate so far away from TE. I use a simple toy model to illustrate the application of non-equilibrium thermodynamics and to classify applications of the proposed principle of maximum entropy production (MEP) to such processes into three different cases of contrasting flexibility in the boundary conditions. I then provide a brief overview of the different processes within the Earth system that produce entropy, review actual examples of MEP in environmental and ecological systems, and discuss the role of interactions among dissipative processes in making boundary conditions more flexible. I close with a brief summary and conclusion.

Quantum Entanglement and the Topological Order of Fractional Hall States

NASA Astrophysics Data System (ADS)

Rezayi, Edward

2015-03-01

Fractional quantum Hall states or, more generally, topological phases of matter defy Landau classification based on order parameter and broken symmetry. Instead they have been characterized by their topological order. Quantum information concepts, such as quantum entanglement, appear to provide the most efficient method of detecting topological order solely from the knowledge of the ground state wave function. This talk will focus on real-space bi-partitioning of quantum Hall states and will present both exact diagonalization and quantum Monte Carlo studies of topological entanglement entropy in various geometries. Results on the torus for non-contractible cuts are quite rich and, through the use of minimum entropy states, yield the modular S-matrix and hence uniquely determine the topological order, as shown in recent literature. Concrete examples of minimum entropy states from known quantum Hall wave functions and their corresponding quantum numbers, used in exact diagonalizations, will be given. In collaboration with Clare Abreu and Raul Herrera. Supported by DOE Grant DE-SC0002140.

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

Contribution of Lattice Distortion to Solid Solution Strengthening in a Series of Refractory High Entropy Alloys

NASA Astrophysics Data System (ADS)

Chen, H.; Kauffmann, A.; Laube, S.; Choi, I.-C.; Schwaiger, R.; Huang, Y.; Lichtenberg, K.; Müller, F.; Gorr, B.; Christ, H.-J.; Heilmaier, M.

2018-03-01

We present an experimental approach for revealing the impact of lattice distortion on solid solution strengthening in a series of body-centered-cubic (bcc) Al-containing, refractory high entropy alloys (HEAs) from the Nb-Mo-Cr-Ti-Al system. By systematically varying the Nb and Cr content, a wide range of atomic size difference as a common measure for the lattice distortion was obtained. Single-phase, bcc solid solutions were achieved by arc melting and homogenization as well as verified by means of scanning electron microscopy and X-ray diffraction. The atomic radii of the alloying elements for determination of atomic size difference were recalculated on the basis of the mean atomic radii in and the chemical compositions of the solid solutions. Microhardness (μH) at room temperature correlates well with the deduced atomic size difference. Nevertheless, the mechanisms of microscopic slip lead to pronounced temperature dependence of mechanical strength. In order to account for this particular feature, we present a combined approach, using μH, nanoindentation, and compression tests. The athermal proportion to the yield stress of the investigated equimolar alloys is revealed. These parameters support the universality of this aforementioned correlation. Hence, the pertinence of lattice distortion for solid solution strengthening in bcc HEAs is proven.

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

Maximum entropy analysis of polarized fluorescence decay of (E)GFP in aqueous solution

NASA Astrophysics Data System (ADS)

Novikov, Eugene G.; Skakun, Victor V.; Borst, Jan Willem; Visser, Antonie J. W. G.

2018-01-01

The maximum entropy method (MEM) was used for the analysis of polarized fluorescence decays of enhanced green fluorescent protein (EGFP) in buffered water/glycerol mixtures, obtained with time-correlated single-photon counting (Visser et al 2016 Methods Appl. Fluoresc. 4 035002). To this end, we used a general-purpose software module of MEM that was earlier developed to analyze (complex) laser photolysis kinetics of ligand rebinding reactions in oxygen binding proteins. We demonstrate that the MEM software provides reliable results and is easy to use for the analysis of both total fluorescence decay and fluorescence anisotropy decay of aqueous solutions of EGFP. The rotational correlation times of EGFP in water/glycerol mixtures, obtained by MEM as maxima of the correlation-time distributions, are identical to the single correlation times determined by global analysis of parallel and perpendicular polarized decay components. The MEM software is also able to determine homo-FRET in another dimeric GFP, for which the transfer correlation time is an order of magnitude shorter than the rotational correlation time. One important advantage utilizing MEM analysis is that no initial guesses of parameters are required, since MEM is able to select the least correlated solution from the feasible set of solutions.

Corrosion behaviour of Al-Fe-Ti-V medium entropy alloy

NASA Astrophysics Data System (ADS)

Bodunrin, M. O.; Obadele, B. A.; Chown, L. H.; Olubambi, P. A.

2017-12-01

Alloys containing up to four multi-principal elements in equiatomic ratios are referred to as medium entropy alloys (MEA). These alloys have attracted the interest of many researchers due to the superior mechanical properties it offers over the traditional alloys. The design approach of MEA often results to simple solid solution with either body centered cubic; face centered cubic structures or both. As the consideration for introducing the alloys into several engineering application increases, there have been efforts to study the corrosion behaviour of these alloys. Previous reports have shown that some of these alloys are more susceptible to corrosion when compared with traditional alloys due to lack of protective passive film. In this research, we have developed AlFeTiV medium entropy alloys containing two elements (Ti and Al) that readily passivate when exposed to corrosive solutions. The alloys were produced in vacuum arc furnace purged with high purity argon. Open circuit potential and potentiodynamic polarisation tests were used to evaluate the corrosion behaviour of the as-cast AlFeTiV alloy in 3.5 wt% NaCl and 1 M H2SO4. The corrosion performance of the alloy was compared with Ti-6Al-4V alloy tested under similar conditions. The results show that unlike in Ti-6Al-4V alloy, the open circuit potential of the AlFeTiV alloy move towards the negative values in both 3.5 wt% NaCl and 1 M H2SO4 solutions indicating that self-activation occurred rapidly on immersion. Anodic polarisation of the alloys showed that AlFeTiV alloy exhibited a narrow range of passivity in both solutions. In addition, the alloys exhibited lower Ecorr and higher Icorr when compared with traditional Ti-6Al-4V alloy. The traditional Ti-6Al-4V alloy showed superior corrosion resistant to the AlFeTiV alloy in both 3.5 wt.% NaCl and 1 M H2SO4 solutions.

The Role of Interfacial Water in Protein-Ligand Binding: Insights from the Indirect Solvent Mediated Potential of Mean Force.

PubMed

Cui, Di; Zhang, Bin W; Matubayasi, Nobuyuki; Levy, Ronald M

2018-02-13

Classical density functional theory (DFT) can be used to relate the thermodynamic properties of solutions to the indirect solvent mediated part of the solute-solvent potential of mean force (PMF). Standard, but powerful numerical methods can be used to estimate the solute-solvent PMF from which the indirect part can be extracted. In this work we show how knowledge of the direct and indirect parts of the solute-solvent PMF for water at the interface of a protein receptor can be used to gain insights about how to design tighter binding ligands. As we show, the indirect part of the solute-solvent PMF is equal to the sum of the 1-body (energy + entropy) terms in the inhomogeneous solvation theory (IST) expansion of the solvation free energy. To illustrate the effect of displacing interfacial water molecules with particular direct/indirect PMF signatures on the binding of ligands, we carry out simulations of protein binding with several pairs of congeneric ligands. We show that interfacial water locations that contribute favorably or unfavorably at the 1-body level (energy + entropy) to the solvation free energy of the solute can be targeted as part of the ligand design process. Water locations where the indirect PMF is larger in magnitude provide better targets for displacement when adding a functional group to a ligand core.

Revisiting the phase transition of AdS-Maxwell-power-Yang-Mills black holes via AdS/CFT tools

NASA Astrophysics Data System (ADS)

El Moumni, H.

2018-01-01

In the present work we investigate the Van der Waals-like phase transition of AdS black hole solution in the Einstein-Maxwell-power-Yang-Mills gravity (EMPYM) via different approaches. After reconsidering this phase structure in the entropy-thermal plane, we recall the nonlocal observables such as holographic entanglement entropy and two point correlation function to show that the both observables exhibit a Van der Waals-like behavior as the case of the thermal entropy. By checking the Maxwell's equal area law and calculating the critical exponent for different values of charge C and nonlinearity parameter q we confirm that the first and the second order phases persist in the holographic framework. Also the validity of the Maxwell law is governed by the proximity to the critical point.

Application of SNODAS and hydrologic models to enhance entropy-based snow monitoring network design

NASA Astrophysics Data System (ADS)

Keum, Jongho; Coulibaly, Paulin; Razavi, Tara; Tapsoba, Dominique; Gobena, Adam; Weber, Frank; Pietroniro, Alain

2018-06-01

Snow has a unique characteristic in the water cycle, that is, snow falls during the entire winter season, but the discharge from snowmelt is typically delayed until the melting period and occurs in a relatively short period. Therefore, reliable observations from an optimal snow monitoring network are necessary for an efficient management of snowmelt water for flood prevention and hydropower generation. The Dual Entropy and Multiobjective Optimization is applied to design snow monitoring networks in La Grande River Basin in Québec and Columbia River Basin in British Columbia. While the networks are optimized to have the maximum amount of information with minimum redundancy based on entropy concepts, this study extends the traditional entropy applications to the hydrometric network design by introducing several improvements. First, several data quantization cases and their effects on the snow network design problems were explored. Second, the applicability the Snow Data Assimilation System (SNODAS) products as synthetic datasets of potential stations was demonstrated in the design of the snow monitoring network of the Columbia River Basin. Third, beyond finding the Pareto-optimal networks from the entropy with multi-objective optimization, the networks obtained for La Grande River Basin were further evaluated by applying three hydrologic models. The calibrated hydrologic models simulated discharges using the updated snow water equivalent data from the Pareto-optimal networks. Then, the model performances for high flows were compared to determine the best optimal network for enhanced spring runoff forecasting.

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

PubMed Central

Zou, Haiyin; Wu, Ying

2016-01-01

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

Effect of Urea on the Thermodynamics of Hexadecyltrimethylammonium Bromide Micelle Formation in Aqueous Solutions

NASA Astrophysics Data System (ADS)

Velikov, A. A.

2018-02-01

The effect of urea on the thermodynamics of hexadecyltrimethylammonium bromide (CTAB) micelle formation in aqueous urea solutions was studied by isothermal titration microcalorimetry. The thermodynamic functions of Δ H, Δ G, and Δ S of CTAB micelle formation were calculated. The critical micelle concentrations (CMC) were determined. The addition of urea to the solution decreased the micelle formation entropy. This was attributed to the "lowering" of the structural temperature of the solution, which led to an increased number of hydrogen bonds and structure formation of water.

The τq-Fourier transform: Covariance and uniqueness

NASA Astrophysics Data System (ADS)

Kalogeropoulos, Nikolaos

2018-05-01

We propose an alternative definition for a Tsallis entropy composition-inspired Fourier transform, which we call “τq-Fourier transform”. We comment about the underlying “covariance” on the set of algebraic fields that motivates its introduction. We see that the definition of the τq-Fourier transform is automatically invertible in the proper context. Based on recent results in Fourier analysis, it turns that the τq-Fourier transform is essentially unique under the assumption of the exchange of the point-wise product of functions with their convolution.

Microstructure and wear resistance of laser cladded Ni-Cr-Co-Ti-V high-entropy alloy coating after laser remelting processing

NASA Astrophysics Data System (ADS)

Cai, Zhaobing; Cui, Xiufang; Liu, Zhe; Li, Yang; Dong, Meiling; Jin, Guo

2018-02-01

An attempt, combined with the technologies of laser cladding and laser remelting, has been made to develop a Ni-Cr-Co-Ti-V high entropy alloy coating. The phase composition, microstructure, micro-hardness and wear resistance (rolling friction) were studied in detail. The results show that after laser remelting, the phase composition remains unchanged, that is, as-cladded coating and as-remelted coatings are all composed of (Ni, Co)Ti2 intermetallic compound, Ti-rich phase and BCC solid solution phase. However, after laser remelting, the volume fraction of Ti-rich phase increases significantly. Moreover, the micro-hardness is increased, up to ∼900 HV at the laser remelting parameters: laser power of 1 kW, laser spot diameter of 3 mm, and laser speed of 10 mm/s. Compared to the as-cladded high-entropy alloy coating, the as-remelted high-entropy alloy coatings have high friction coefficient and low wear mass loss, indicating that the wear resistance of as-remelted coatings is improved and suggesting practical applications, like coatings on brake pads for wear protection. The worn surface morphologies show that the worn mechanism of as-cladded and as-remelted high-entropy alloy coatings are adhesive wear.

Entropy of cardiac repolarization predicts ventricular arrhythmias and mortality in patients receiving an implantable cardioverter-defibrillator for primary prevention of sudden death.

PubMed

DeMazumder, Deeptankar; Limpitikul, Worawan B; Dorante, Miguel; Dey, Swati; Mukhopadhyay, Bhasha; Zhang, Yiyi; Moorman, J Randall; Cheng, Alan; Berger, Ronald D; Guallar, Eliseo; Jones, Steven R; Tomaselli, Gordon F

2016-12-01

The need for a readily available, inexpensive, non-invasive method for improved risk stratification of heart failure (HF) patients is paramount. Prior studies have proposed that distinct fluctuation patterns underlying the variability of physiological signals have unique prognostic value. We tested this hypothesis in an extensively phenotyped cohort of HF patients using EntropyX QT , a novel non-linear measure of cardiac repolarization dynamics. In a prospective, multicentre, observational study of 852 patients in sinus rhythm undergoing clinically indicated primary prevention implantable cardioverter-defibrillator (ICD) implantation (2003-10), exposures included demographics, history, physical examination, medications, laboratory results, serum biomarkers, ejection fraction, conventional electrocardiographic (ECG) analyses of heart rate and QT variability, and EntropyX QT . The primary outcome was first 'appropriate' ICD shock for ventricular arrhythmias. The secondary outcome was composite events (appropriate ICD shock and all-cause mortality). After exclusions, the cohort (n = 816) had a mean age of 60 ± 13 years, 28% women, 36% African Americans, 56% ischaemic cardiomyopathy, and 29 ± 16% Seattle HF risk score (SHFS) 5-year predicted mortality. Over 45 ± 24 months, there were 134 appropriate shocks and 166 deaths. After adjusting for 30 exposures, the hazard ratios (comparing the 5th to 1st quintile of EntropyX QT ) for primary and secondary outcomes were 3.29 (95% CI 1.74-6.21) and 2.28 (1.53-3.41), respectively. Addition of EntropyX QT to a model comprised of the exposures or SHFS significantly increased net reclassification and the ROC curve area. EntropyX QT measured during ICD implantation strongly and independently predicts appropriate shock and all-cause mortality over follow-up. EntropyX QT complements conventional risk predictors and has the potential for broad clinical application. Published on behalf of the European Society of Cardiology. All rights reserved. © The Author 2016. For permissions please email: journals.permissions@oup.com.

Mapping entropy: Analysis of population-environment dynamics using integrated remote sensing and transition theory based on a general systems perspective

NASA Astrophysics Data System (ADS)

de La Sierra, Ruben Ulises

The present study introduces entropy mapping as a comprehensive method to analyze and describe complex interactive systems; and to assess the effect that entropy has in paradigm changes as described by transition theory. Dynamics of interactions among environmental, economic and demographic conditions affect a number of fast growing locations throughout the world. One of the regions especially affected by accelerated growth in terms of demographic and economic development is the border region between Mexico and the US. As the contrast between these countries provides a significant economic and cultural differential, the dynamics of capital, goods, services and people and the rates at which they interact are rather unique. To illustrate the most fundamental economic and political changes affecting the region, a background addressing the causes for these changes leading to the North America Free Trade Agreement (NAFTA) is presented. Although the concept of thermodynamic entropy was first observed in physical sciences, a relevant homology exists in biological, social and economic sciences as the universal tendency towards disorder, dissipation and equilibrium is present in these disciplines when energy or resources become deficient. Furthermore, information theory is expressed as uncertainty and randomness in terms of efficiency in transmission of information. Although entropy in closed systems is unavoidable, its increase in open systems, can be arrested by a flux of energy, resources and/or information. A critical component of all systems is the boundary. If a boundary is impermeable, it will prevent energy flow from the environment into the system; likewise, if the boundary is too porous, it will not be able to prevent the dissipation of energy and resources into the environment, and will not prevent entropy from entering. Therefore, two expressions of entropy--thermodynamic and information--are identified and related to systems in transition and to spatial distribution. These expressions are used to identify causes and trends leading to growth or disorder.

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

NASA Astrophysics Data System (ADS)

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

2015-12-01

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

Investigation of phase stability of novel equiatomic FeCoNiCuZn based-high entropy alloy prepared by mechanical alloying

NASA Astrophysics Data System (ADS)

Soni, Vinay Kumar; Sanyal, S.; Sinha, S. K.

2018-05-01

The present work reports the structural and phase stability analysis of equiatomic FeCoNiCuZn High entropy alloy (HEA) systems prepared by mechanical alloying (MA) method. In this research effort some 1287 alloy combinations were extensively studied to arrive at most favourable combination. FeCoNiCuZn based alloy system was selected on the basis of physiochemical parameters such as enthalpy of mixing (ΔHmix), entropy of mixing (ΔSmix), atomic size difference (ΔX) and valence electron concentration (VEC) such that it fulfils the formation criteria of stable multi component high entropy alloy system. In this context, we have investigated the effect of novel alloying addition in view of microstructure and phase formation aspect. XRD plots of the MA samples shows the formation of stable solid solution with FCC (Face Cantered Cubic) after 20 hr of milling time and no indication of any amorphous or intermetallic phase formation. Our results are in good agreement with calculation and analysis done on the basis of physiochemical parameters during selection of constituent elements of HEA.

Powder Metallurgy Processing of a WxTaTiVCr High-Entropy Alloy and Its Derivative Alloys for Fusion Material Applications.

PubMed

Waseem, Owais Ahmed; Ryu, Ho Jin

2017-05-16

The W x TaTiVCr high-entropy alloy with 32at.% of tungsten (W) and its derivative alloys with 42 to 90at.% of W with in-situ TiC were prepared via the mixing of elemental W, Ta, Ti, V and Cr powders followed by spark plasma sintering for the development of reduced-activation alloys for fusion plasma-facing materials. Characterization of the sintered samples revealed a BCC lattice and a multi-phase structure. The selected-area diffraction patterns confirmed the formation of TiC in the high-entropy alloy and its derivative alloys. It revealed the development of C15 (cubic) Laves phases as well in alloys with 71 to 90at.% W. A mechanical examination of the samples revealed a more than twofold improvement in the hardness and strength due to solid-solution strengthening and dispersion strengthening. This study explored the potential of powder metallurgy processing for the fabrication of a high-entropy alloy and other derived compositions with enhanced hardness and strength.

Phase Evolution and Mechanical Properties of AlCoCrFeNiSi x High-Entropy Alloys Synthesized by Mechanical Alloying and Spark Plasma Sintering

NASA Astrophysics Data System (ADS)

Kumar, Anil; Swarnakar, Akhilesh Kumar; Chopkar, Manoj

2018-05-01

In the current investigation, AlCoCrFeNiSi x (x = 0, 0.3, 0.6 and 0.9 in atomic ratio) high-entropy alloy systems are prepared by mechanical alloying and subsequently consolidated by spark plasma sintering. The microstructural and mechanical properties were analyzed to understand the effect of Si addition in AlCoCrFeNi alloy. The x-ray diffraction analysis reveals the supersaturated solid solution of the body-centered cubic structure after 20 h of ball milling. However, the consolidation promotes the transformation of body-centered phases partially into the face-centered cubic structure and sigma phases. A recently proposed geometric model based on the atomic stress theory has been extended for the first time to classify single phase and multi-phases on the high-entropy alloys prepared by mechanical alloying and spark plasma sintering process. Improved microhardness and better wear resistance were achieved as the Si content increased from 0 to 0.9 in the present high-entropy alloy.

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

NASA Technical Reports Server (NTRS)

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

1971-01-01

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

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

DOE PAGES

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

2015-09-10

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

Exact Theory of Compressible Fluid Turbulence

NASA Astrophysics Data System (ADS)

Drivas, Theodore; Eyink, Gregory

2017-11-01

We obtain exact results for compressible turbulence with any equation of state, using coarse-graining/filtering. We find two mechanisms of turbulent kinetic energy dissipation: scale-local energy cascade and ``pressure-work defect'', or pressure-work at viscous scales exceeding that in the inertial-range. Planar shocks in an ideal gas dissipate all kinetic energy by pressure-work defect, but the effect is omitted by standard LES modeling of pressure-dilatation. We also obtain a novel inverse cascade of thermodynamic entropy, injected by microscopic entropy production, cascaded upscale, and removed by large-scale cooling. This nonlinear process is missed by the Kovasznay linear mode decomposition, treating entropy as a passive scalar. For small Mach number we recover the incompressible ``negentropy cascade'' predicted by Obukhov. We derive exact Kolmogorov 4/5th-type laws for energy and entropy cascades, constraining scaling exponents of velocity, density, and internal energy to sub-Kolmogorov values. Although precise exponents and detailed physics are Mach-dependent, our exact results hold at all Mach numbers. Flow realizations at infinite Reynolds are ``dissipative weak solutions'' of compressible Euler equations, similarly as Onsager proposed for incompressible turbulence.

Towards a second law for Lovelock theories

NASA Astrophysics Data System (ADS)

Bhattacharyya, Sayantani; Haehl, Felix M.; Kundu, Nilay; Loganayagam, R.; Rangamani, Mukund

2017-03-01

In classical general relativity described by Einstein-Hilbert gravity, black holes behave as thermodynamic objects. In particular, the laws of black hole mechanics can be interpreted as laws of thermodynamics. The first law of black hole mechanics extends to higher derivative theories via the Noether charge construction of Wald. One also expects the statement of the second law, which in Einstein-Hilbert theory owes to Hawking's area theorem, to extend to higher derivative theories. To argue for this however one needs a notion of entropy for dynamical black holes, which the Noether charge construction does not provide. We propose such an entropy function for the family of Lovelock theories, treating the higher derivative terms as perturbations to the Einstein-Hilbert theory. Working around a dynamical black hole solution, and making no assumptions about the amplitude of departure from equilibrium, we construct a candidate entropy functional valid to all orders in the low energy effective field theory. This entropy functional satisfies a second law, modulo a certain subtle boundary term, which deserves further investigation in non-spherically symmetric situations.

Extremal black holes, Stueckelberg scalars and phase transitions

NASA Astrophysics Data System (ADS)

Marrani, Alessio; Miskovic, Olivera; Leon, Paula Quezada

2018-02-01

We calculate the entropy of a static extremal black hole in 4D gravity, non-linearly coupled to a massive Stueckelberg scalar. We find that the scalar field does not allow the black hole to be magnetically charged. We also show that the system can exhibit a phase transition due to electric charge variations. For spherical and hyperbolic horizons, the critical point exists only in presence of a cosmological constant, and if the scalar is massive and non-linearly coupled to electromagnetic field. On one side of the critical point, two extremal solutions coexist: Reissner-Nordström (A)dS black hole and the charged hairy (A)dS black hole, while on the other side of the critical point the black hole does not have hair. A near-critical analysis reveals that the hairy black hole has larger entropy, thus giving rise to a zero temperature phase transition. This is characterized by a discontinuous second derivative of the entropy with respect to the electric charge at the critical point. The results obtained here are analytical and based on the entropy function formalism and the second law of thermodynamics.

Enzyme catalysis by entropy without Circe effect.

PubMed

Kazemi, Masoud; Himo, Fahmi; Åqvist, Johan

2016-03-01

Entropic effects have often been invoked to explain the extraordinary catalytic power of enzymes. In particular, the hypothesis that enzymes can use part of the substrate-binding free energy to reduce the entropic penalty associated with the subsequent chemical transformation has been very influential. The enzymatic reaction of cytidine deaminase appears to be a distinct example. Here, substrate binding is associated with a significant entropy loss that closely matches the activation entropy penalty for the uncatalyzed reaction in water, whereas the activation entropy for the rate-limiting catalytic step in the enzyme is close to zero. Herein, we report extensive computer simulations of the cytidine deaminase reaction and its temperature dependence. The energetics of the catalytic reaction is first evaluated by density functional theory calculations. These results are then used to parametrize an empirical valence bond description of the reaction, which allows efficient sampling by molecular dynamics simulations and computation of Arrhenius plots. The thermodynamic activation parameters calculated by this approach are in excellent agreement with experimental data and indeed show an activation entropy close to zero for the rate-limiting transition state. However, the origin of this effect is a change of reaction mechanism compared the uncatalyzed reaction. The enzyme operates by hydroxide ion attack, which is intrinsically associated with a favorable activation entropy. Hence, this has little to do with utilization of binding free energy to pay the entropic penalty but rather reflects how a preorganized active site can stabilize a reaction path that is not operational in solution.

Enzyme catalysis by entropy without Circe effect

PubMed Central

Kazemi, Masoud; Himo, Fahmi; Åqvist, Johan

2016-01-01

Entropic effects have often been invoked to explain the extraordinary catalytic power of enzymes. In particular, the hypothesis that enzymes can use part of the substrate-binding free energy to reduce the entropic penalty associated with the subsequent chemical transformation has been very influential. The enzymatic reaction of cytidine deaminase appears to be a distinct example. Here, substrate binding is associated with a significant entropy loss that closely matches the activation entropy penalty for the uncatalyzed reaction in water, whereas the activation entropy for the rate-limiting catalytic step in the enzyme is close to zero. Herein, we report extensive computer simulations of the cytidine deaminase reaction and its temperature dependence. The energetics of the catalytic reaction is first evaluated by density functional theory calculations. These results are then used to parametrize an empirical valence bond description of the reaction, which allows efficient sampling by molecular dynamics simulations and computation of Arrhenius plots. The thermodynamic activation parameters calculated by this approach are in excellent agreement with experimental data and indeed show an activation entropy close to zero for the rate-limiting transition state. However, the origin of this effect is a change of reaction mechanism compared the uncatalyzed reaction. The enzyme operates by hydroxide ion attack, which is intrinsically associated with a favorable activation entropy. Hence, this has little to do with utilization of binding free energy to pay the entropic penalty but rather reflects how a preorganized active site can stabilize a reaction path that is not operational in solution. PMID:26755610

Computational Methods for Configurational Entropy Using Internal and Cartesian Coordinates.

PubMed

Hikiri, Simon; Yoshidome, Takashi; Ikeguchi, Mitsunori

2016-12-13

The configurational entropy of solute molecules is a crucially important quantity to study various biophysical processes. Consequently, it is necessary to establish an efficient quantitative computational method to calculate configurational entropy as accurately as possible. In the present paper, we investigate the quantitative performance of the quasi-harmonic and related computational methods, including widely used methods implemented in popular molecular dynamics (MD) software packages, compared with the Clausius method, which is capable of accurately computing the change of the configurational entropy upon temperature change. Notably, we focused on the choice of the coordinate systems (i.e., internal or Cartesian coordinates). The Boltzmann-quasi-harmonic (BQH) method using internal coordinates outperformed all the six methods examined here. The introduction of improper torsions in the BQH method improves its performance, and anharmonicity of proper torsions in proteins is identified to be the origin of the superior performance of the BQH method. In contrast, widely used methods implemented in MD packages show rather poor performance. In addition, the enhanced sampling of replica-exchange MD simulations was found to be efficient for the convergent behavior of entropy calculations. Also in folding/unfolding transitions of a small protein, Chignolin, the BQH method was reasonably accurate. However, the independent term without the correlation term in the BQH method was most accurate for the folding entropy among the methods considered in this study, because the QH approximation of the correlation term in the BQH method was no longer valid for the divergent unfolded structures.

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

Maximum entropy analysis of NMR data of flexible multirotor molecules partially oriented in nematic solution: 2,2':5',2″-terthiophene, 2,2'- and 3,3'-dithiophene

NASA Astrophysics Data System (ADS)

Caldarelli, Stefano; Catalano, Donata; Di Bari, Lorenzo; Lumetti, Marco; Ciofalo, Maurizio; Alberto Veracini, Carlo

1994-07-01

The dipolar couplings observed by NMR spectroscopy of solutes in nematic solvents (LX-NMR) are used to build up the maximum entropy (ME) probability distribution function of the variables describing the orientational and internal motion of the molecule. The ME conformational distributions of 2,2'- and 3,3'-dithiophene and 2,2':5',2″-terthiophene (α-terthienyl)thus obtained are compared with the results of previous studies. The 2,2'- and 3,3'-dithiophene molecules exhibit equilibria among cisoid and transoid forms; the probability maxima correspond to planar and twisted conformers for 2,2'- or 3,3'-dithiophene, respectively, 2,2':5',2″-Terthiophene has two internal degrees of freedom; the ME approach indicates that the trans, trans and cis, trans planar conformations are the most probable. The correlation between the two intramolecular rotations is also discussed.

Chemical reaction mechanisms in solution from brute force computational Arrhenius plots.

PubMed

Kazemi, Masoud; Åqvist, Johan

2015-06-01

Decomposition of activation free energies of chemical reactions, into enthalpic and entropic components, can provide invaluable signatures of mechanistic pathways both in solution and in enzymes. Owing to the large number of degrees of freedom involved in such condensed-phase reactions, the extensive configurational sampling needed for reliable entropy estimates is still beyond the scope of quantum chemical calculations. Here we show, for the hydrolytic deamination of cytidine and dihydrocytidine in water, how direct computer simulations of the temperature dependence of free energy profiles can be used to extract very accurate thermodynamic activation parameters. The simulations are based on empirical valence bond models, and we demonstrate that the energetics obtained is insensitive to whether these are calibrated by quantum mechanical calculations or experimental data. The thermodynamic activation parameters are in remarkable agreement with experiment results and allow discrimination among alternative mechanisms, as well as rationalization of their different activation enthalpies and entropies.

Chemical reaction mechanisms in solution from brute force computational Arrhenius plots

PubMed Central

Kazemi, Masoud; Åqvist, Johan

2015-01-01

Decomposition of activation free energies of chemical reactions, into enthalpic and entropic components, can provide invaluable signatures of mechanistic pathways both in solution and in enzymes. Owing to the large number of degrees of freedom involved in such condensed-phase reactions, the extensive configurational sampling needed for reliable entropy estimates is still beyond the scope of quantum chemical calculations. Here we show, for the hydrolytic deamination of cytidine and dihydrocytidine in water, how direct computer simulations of the temperature dependence of free energy profiles can be used to extract very accurate thermodynamic activation parameters. The simulations are based on empirical valence bond models, and we demonstrate that the energetics obtained is insensitive to whether these are calibrated by quantum mechanical calculations or experimental data. The thermodynamic activation parameters are in remarkable agreement with experiment results and allow discrimination among alternative mechanisms, as well as rationalization of their different activation enthalpies and entropies. PMID:26028237

Influence of glycosidic linkage on solution conformational entropy of oligosaccharides: Malto- vs. isomalto- and cello- vs. laminarioligosaccharides.

PubMed

Striegel, André M; Boone, Marcus A

2011-04-01

Carbohydrate flexibility can influence a variety of recognition, processing, and end-use properties, at both the polymeric and oligomeric levels. The influence of glycosidic linkage, in particular, on carbohydrate flexibility is manifested in properties such as bacterial selectivity, solution viscosity, and the ability to regulate the spread of disease. Here, we apply size-exclusion chromatography, an entropically controlled technique, to determine the solution conformational entropy (ΔS) of various oligosaccharide series. The aim of the present study is to highlight how, for a given anomeric configuration, glycosidic linkage affects ΔS, and to do so quantitatively as a function of degree of polymerization (DP). To this end, we compare ΔS values for DP 1-7 for malto- and isomaltooligosaccharides, and for DP 1-5 for cello- and laminarioligosaccharides. To do so, we realize previously unattainable separations of disaccharides via a strict size-exclusion mechanism. Also given here are the requirements for extending our method to other oligomers, as well as to biopolymers Copyright © 2010 Wiley Periodicals, Inc.

Phase structure of higher spin black hole

NASA Astrophysics Data System (ADS)

Chen, Bin; Long, Jiang; Wang, Yi-Nan

2013-03-01

In this paper, we investigate the phase structure of the black holes with one single higher spin hair, focusing specifically on the spin 3 and spin widetilde{4} black holes. Based on dimensional analysis and the requirement of thermodynamic consistency, we derive a universal formula relating the entropy with the conserved charges for arbitrary AdS 3 higher spin black holes. Then we use it to study the phase structure of the higher spin black holes. We find that there are six branches of solutions in the spin 3 gravity, eight branches of solutions in the spin widetilde{4} gravity and twelve branches of solutions in the G 2 gravity. In each case, all the branches are related by a simple angle shift in the entropy functions. In the spin 3 case, we reproduce all the results found before. In the spin widetilde{4} case, we find that at low temperature it lies in the BTZ branch while at high temperature it undergoes a phase transition to one of the two other branches, depending on the signature of the chemical potential, a reflection of charge conjugate asymmetry found before.

Efficient Transfer Entropy Analysis of Non-Stationary Neural Time Series

PubMed Central

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

2014-01-01

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

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

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

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

2015-05-25

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

Entanglement Hamiltonians for Chiral Fermions with Zero Modes.

PubMed

Klich, Israel; Vaman, Diana; Wong, Gabriel

2017-09-22

In this Letter, we study the effect of topological zero modes on entanglement Hamiltonians and the entropy of free chiral fermions in (1+1)D. We show how Riemann-Hilbert solutions combined with finite rank perturbation theory allow us to obtain exact expressions for entanglement Hamiltonians. In the absence of the zero mode, the resulting entanglement Hamiltonians consist of local and bilocal terms. In the periodic sector, the presence of a zero mode leads to an additional nonlocal contribution to the entanglement Hamiltonian. We derive an exact expression for this term and for the resulting change in the entanglement entropy.

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 impact of solvent relative permittivity on the dimerisation of organic molecules well below their solubility limits: examples from brewed coffee and beyond.

PubMed

Bradley, Ellen S; Hendon, Christopher H

2017-03-22

The formation of aqueous intermolecular dimers is governed by both the nature and strength of the intermolecular interactions and the entropy of dissolution. The former interaction energies are determined by the polarity of the solvent and the functionality of the solute. Using quantum chemical methods, we probe the energetics of dimer formation of representative compounds found in coffee well below their solubility limits. We find that with the exclusion of entropy, the dimer formation is thermodynamically unfavorable with negligible dependence on the dielectric medium.

Laser surface alloying of FeCoCrAlNi high-entropy alloy on 304 stainless steel to enhance corrosion and cavitation erosion resistance

NASA Astrophysics Data System (ADS)

Zhang, S.; Wu, C. L.; Zhang, C. H.; Guan, M.; Tan, J. Z.

2016-10-01

FeCoCrAlNi high-entropy alloy coating was synthesized with premixed high-purity Co, Cr, Al and Ni powders on 304 stainless steel by laser surface alloying, aiming at improving corrosion and cavitation erosion resistance. Phase constituents, microstructure and microhardness were investigated using XRD, SEM, and microhardness tester, respectively. The cavitation erosion and electrochemical corrosion behavior of FeCoCrAlNi coating in 3.5% NaCl solution were also evaluated using an ultrasonic vibrator and potentiodynamic polarization measurement. Experimental results showed that with appropriate laser processing parameters, FeCoCrAlNi coating with good metallurgical bonding to the substrate could be achieved. FeCoCrAlNi coating was composed of a single BCC solid solution. The formation of simple solid solutions in HEAs was the combined effect of mixing entropy (ΔSmix), mixing enthalpy (ΔHmix), atom-size difference (δ) and valence electron concentration (VEC), and the effect of ΔSmix was much larger than that of the other factors. The microhardness of the FeCoCrAlNi coating was ~3 times that of the 304 stainless steel. Both the corrosion and cavitation erosion resistance of the coating were improved. The cavitation erosion resistance for FeCoCrAlNi HEA coating was ~7.6 times that of 304 stainless steel. The corrosion resistance was also improved as reflected by a reduction in the current density of one order of magnitude as compared with 304 stainless steel.

Potential of mean force between two hydrophobic solutes in water.

PubMed

Southall, Noel T; Dill, Ken A

2002-12-10

We study the potential of mean force between two nonpolar solutes in the Mercedes Benz model of water. Using NPT Monte Carlo simulations, we find that the solute size determines the relative preference of two solute molecules to come into contact ('contact minimum') or to be separated by a single layer of water ('solvent-separated minimum'). Larger solutes more strongly prefer the contacting state, while smaller solutes have more tendency to become solvent-separated, particularly in cold water. The thermal driving forces oscillate with solute separation. Contacts are stabilized by entropy, whereas solvent-separated solute pairing is stabilized by enthalpy. The free energy of interaction for small solutes is well-approximated by scaled-particle theory. Copyright 2002 Elsevier Science B.V.

Global Existence Analysis of Cross-Diffusion Population Systems for Multiple Species

NASA Astrophysics Data System (ADS)

Chen, Xiuqing; Daus, Esther S.; Jüngel, Ansgar

2018-02-01

The existence of global-in-time weak solutions to reaction-cross-diffusion systems for an arbitrary number of competing population species is proved. The equations can be derived from an on-lattice random-walk model with general transition rates. In the case of linear transition rates, it extends the two-species population model of Shigesada, Kawasaki, and Teramoto. The equations are considered in a bounded domain with homogeneous Neumann boundary conditions. The existence proof is based on a refined entropy method and a new approximation scheme. Global existence follows under a detailed balance or weak cross-diffusion condition. The detailed balance condition is related to the symmetry of the mobility matrix, which mirrors Onsager's principle in thermodynamics. Under detailed balance (and without reaction) the entropy is nonincreasing in time, but counter-examples show that the entropy may increase initially if detailed balance does not hold.

The Gibbs paradox and the physical criteria for indistinguishability of identical particles

NASA Astrophysics Data System (ADS)

Unnikrishnan, C. S.

2016-08-01

Gibbs paradox in the context of statistical mechanics addresses the issue of additivity of entropy of mixing gases. The usual discussion attributes the paradoxical situation to classical distinguishability of identical particles and credits quantum theory for enabling indistinguishability of identical particles to solve the problem. We argue that indistinguishability of identical particles is already a feature in classical mechanics and this is clearly brought out when the problem is treated in the language of information and associated entropy. We pinpoint the physical criteria for indistinguishability that is crucial for the treatment of the Gibbs’ problem and the consistency of its solution with conventional thermodynamics. Quantum mechanics provides a quantitative criterion, not possible in the classical picture, for the degree of indistinguishability in terms of visibility of quantum interference, or overlap of the states as pointed out by von Neumann, thereby endowing the entropy expression with mathematical continuity and physical reasonableness.

Hydrogen enhances strength and ductility of an equiatomic high-entropy alloy.

PubMed

Luo, Hong; Li, Zhiming; Raabe, Dierk

2017-08-29

Metals are key materials for modern manufacturing and infrastructures as well as transpot and energy solutions owing to their strength and formability. These properties can severely deteriorate when they contain hydrogen, leading to unpredictable failure, an effect called hydrogen embrittlement. Here we report that hydrogen in an equiatomic CoCrFeMnNi high-entropy alloy (HEA) leads not to catastrophic weakening, but instead increases both, its strength and ductility. While HEAs originally aimed at entropy-driven phase stabilization, hydrogen blending acts opposite as it reduces phase stability. This effect, quantified by the alloy's stacking fault energy, enables nanotwinning which increases the material's work-hardening. These results turn a bane into a boon: hydrogen does not generally act as a harmful impurity, but can be utilized for tuning beneficial hardening mechanisms. This opens new pathways for the design of strong, ductile, and hydrogen tolerant materials.

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

NASA Technical Reports Server (NTRS)

Deshpande, S. M.

1986-01-01

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

Mixture models with entropy regularization for community detection in networks

NASA Astrophysics Data System (ADS)

Chang, Zhenhai; Yin, Xianjun; Jia, Caiyan; Wang, Xiaoyang

2018-04-01

Community detection is a key exploratory tool in network analysis and has received much attention in recent years. NMM (Newman's mixture model) is one of the best models for exploring a range of network structures including community structure, bipartite and core-periphery structures, etc. However, NMM needs to know the number of communities in advance. Therefore, in this study, we have proposed an entropy regularized mixture model (called EMM), which is capable of inferring the number of communities and identifying network structure contained in a network, simultaneously. In the model, by minimizing the entropy of mixing coefficients of NMM using EM (expectation-maximization) solution, the small clusters contained little information can be discarded step by step. The empirical study on both synthetic networks and real networks has shown that the proposed model EMM is superior to the state-of-the-art methods.

Additive Manufacturing of Hierarchical Multi-Phase High-Entropy Alloys for Nuclear Component

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

Li, Nan

In recent years, high entropy alloys (HEAs), composed of four or more metallic elements mixed in equal or near equal atomic percent, have attracted significant attention due to their excellent mechanical properties and good corrosion resistance. They show significant promise as candidates for high temperature fission and fusion structural applications. However, the conventional synthesis methods are unlikely to present an industrially suitable route for the production and use of HEAs. Recognizing rapidly evolving additive manufacturing (AM) techniques, the goal of this proposal is to optimize the AM process to fabricate HEAs with predesigned chemical compositions and phase morphologies for nuclearmore » components. For this project, two HEAs FeCrNiMn and FeCrNiMnAl have been successfully synthesized. Correlated mechanical response has been systematically characterized under a variety of laser processing and ion irradiations. Both high entropy alloys are found to present comparable swelling and extraordinary irradiation tolerance (limited voids and stabilized phase structure under high irradiation dose). In addition, the microstructure and radiation-induced hardening can be tailored by laser processing under additive manufacturing. And we have assembled at LANL a unique database of HEAs containing a total of 674 compositions with Phase Stability information. Based on this, the machine learning and Artificial Intelligence capability now are established to predict the microstructure of casted HEAs by given chemical compositions. This unique integration will lead to an optimal AM recipe for fabricating radiation tolerant HEAs. The development of both modeling models and experimental capability will also benefit other programs at LANL.« less

Uniqueness of solutions for a mathematical model for magneto-viscoelastic flows

NASA Astrophysics Data System (ADS)

Schlömerkemper, A.; Žabenský, J.

2018-06-01

We investigate uniqueness of weak solutions for a system of partial differential equations capturing behavior of magnetoelastic materials. This system couples the Navier–Stokes equations with evolutionary equations for the deformation gradient and for the magnetization obtained from a special case of the micromagnetic energy. It turns out that the conditions on uniqueness coincide with those for the well-known Navier–Stokes equations in bounded domains: weak solutions are unique in two spatial dimensions, and weak solutions satisfying the Prodi–Serrin conditions are unique among all weak solutions in three dimensions. That is, we obtain the so-called weak-strong uniqueness result in three spatial dimensions.

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

Khodam-Mohammadi, A.; Monshizadeh, M.

We give a review of the existence of Taub-NUT/bolt solutions in Einstein Gauss-Bonnet gravity with the parameter {alpha} in six dimensions. Although the spacetime with base space S{sup 2}xS{sup 2} has a curvature singularity at r=N, which does not admit NUT solutions, we may proceed with the same computations as in the CP{sup 2} case. The investigation of thermodynamics of NUT/bolt solutions in six dimensions is carried out. We compute the finite action, mass, entropy, and temperature of the black hole. Then the validity of the first law of thermodynamics is demonstrated. It is shown that in NUT solutions allmore » thermodynamic quantities for both base spaces are related to each other by substituting {alpha}{sup CP{sup k}}=[(k+1)/k]{alpha}{sup S{sup 2}}{sup xS{sup 2}}{sup x...S{sub k}{sup 2}}. So, no further information is given by investigating NUT solutions in the S{sup 2}xS{sup 2} case. This relation is not true for bolt solutions. A generalization of the thermodynamics of black holes to arbitrary even dimensions is made using a new method based on the Gibbs-Duhem relation and Gibbs free energy for NUT solutions. According to this method, the finite action in Einstein Gauss-Bonnet is obtained by considering the generalized finite action in Einstein gravity with an additional term as a function of {alpha}. Stability analysis is done by investigating the heat capacity and entropy in the allowed range of {alpha}, {lambda}, and N. For NUT solutions in d dimensions, there exists a stable phase at a narrow range of {alpha}. In six-dimensional bolt solutions, the metric is completely stable for B=S{sup 2}xS{sup 2} and is completely unstable for the B=CP{sup 2} case.« less

Liquid-vapor phase equilibria and the thermodynamic properties of 2-methylpropanol- n-alkyl propanoate solutions

NASA Astrophysics Data System (ADS)

Suntsov, Yu. K.; Goryunov, V. A.; Chuikov, A. M.; Meshcheryakov, A. V.

2016-08-01

The boiling points of solutions of five binary systems are measured via ebulliometry in the pressure range of 2.05-103.3 kPa. Equilibrium vapor phase compositions, the values of the excess Gibbs energies, enthalpies, and entropies of solution of these systems are calculated. Patterns in the changes of phase equilibria and thermodynamic properties of solutions are established, depending on the compositions and temperatures of the systems. Liquid-vapor equilibria in the systems are described using the equations of Wilson and the NRTL (Non-Random Two-Liquid Model).

Safety Assessment of Dangerous Goods Transport Enterprise Based on the Relative Entropy Aggregation in Group Decision Making Model

PubMed Central

Wu, Jun; Li, Chengbing; Huo, Yueying

2014-01-01

Safety of dangerous goods transport is directly related to the operation safety of dangerous goods transport enterprise. Aiming at the problem of the high accident rate and large harm in dangerous goods logistics transportation, this paper took the group decision making problem based on integration and coordination thought into a multiagent multiobjective group decision making problem; a secondary decision model was established and applied to the safety assessment of dangerous goods transport enterprise. First of all, we used dynamic multivalue background and entropy theory building the first level multiobjective decision model. Secondly, experts were to empower according to the principle of clustering analysis, and combining with the relative entropy theory to establish a secondary rally optimization model based on relative entropy in group decision making, and discuss the solution of the model. Then, after investigation and analysis, we establish the dangerous goods transport enterprise safety evaluation index system. Finally, case analysis to five dangerous goods transport enterprises in the Inner Mongolia Autonomous Region validates the feasibility and effectiveness of this model for dangerous goods transport enterprise recognition, which provides vital decision making basis for recognizing the dangerous goods transport enterprises. PMID:25477954

Gravitational entropy and the cosmological no-hair conjecture

NASA Astrophysics Data System (ADS)

Bolejko, Krzysztof

2018-04-01

The gravitational entropy and no-hair conjectures seem to predict contradictory future states of our Universe. The growth of the gravitational entropy is associated with the growth of inhomogeneity, while the no-hair conjecture argues that a universe dominated by dark energy should asymptotically approach a homogeneous and isotropic de Sitter state. The aim of this paper is to study these two conjectures. The investigation is based on the Simsilun simulation, which simulates the universe using the approximation of the Silent Universe. The Silent Universe is a solution to the Einstein equations that assumes irrotational, nonviscous, and insulated dust, with vanishing magnetic part of the Weyl curvature. The initial conditions for the Simsilun simulation are sourced from the Millennium simulation, which results with a realistically appearing but relativistic at origin simulation of a universe. The Simsilun simulation is evolved from the early universe (t =25 Myr ) until far future (t =1000 Gyr ). The results of this investigation show that both conjectures are correct. On global scales, a universe with a positive cosmological constant and nonpositive spatial curvature does indeed approach the de Sitter state. At the same time it keeps generating the gravitational entropy.

Heavy fields and gravity

NASA Astrophysics Data System (ADS)

Goon, Garrett

2017-01-01

We study the effects of heavy fields on 4D spacetimes with flat, de Sitter and anti-de Sitter asymptotics. At low energies, matter generates specific, calculable higher derivative corrections to the GR action which perturbatively alter the Schwarzschild-( A) dS family of solutions. The effects of massive scalars, Dirac spinors and gauge fields are each considered. The six-derivative operators they produce, such as ˜ R 3 terms, generate the leading corrections. The induced changes to horizon radii, Hawking temperatures and entropies are found. Modifications to the energy of large AdS black holes are derived by imposing the first law. An explicit demonstration of the replica trick is provided, as it is used to derive black hole and cosmological horizon entropies. Considering entropy bounds, it's found that scalars and fermions increase the entropy one can store inside a region bounded by a sphere of fixed size, but vectors lead to a decrease, oddly. We also demonstrate, however, that many of the corrections fall below the resolving power of the effective field theory and are therefore untrustworthy. Defining properties of black holes, such as the horizon area and Hawking temperature, prove to be remarkably robust against higher derivative gravitational corrections.

Safety assessment of dangerous goods transport enterprise based on the relative entropy aggregation in group decision making model.

PubMed

Wu, Jun; Li, Chengbing; Huo, Yueying

2014-01-01

Safety of dangerous goods transport is directly related to the operation safety of dangerous goods transport enterprise. Aiming at the problem of the high accident rate and large harm in dangerous goods logistics transportation, this paper took the group decision making problem based on integration and coordination thought into a multiagent multiobjective group decision making problem; a secondary decision model was established and applied to the safety assessment of dangerous goods transport enterprise. First of all, we used dynamic multivalue background and entropy theory building the first level multiobjective decision model. Secondly, experts were to empower according to the principle of clustering analysis, and combining with the relative entropy theory to establish a secondary rally optimization model based on relative entropy in group decision making, and discuss the solution of the model. Then, after investigation and analysis, we establish the dangerous goods transport enterprise safety evaluation index system. Finally, case analysis to five dangerous goods transport enterprises in the Inner Mongolia Autonomous Region validates the feasibility and effectiveness of this model for dangerous goods transport enterprise recognition, which provides vital decision making basis for recognizing the dangerous goods transport enterprises.

Statistical theory on the analytical form of cloud particle size distributions

NASA Astrophysics Data System (ADS)

Wu, Wei; McFarquhar, Greg

2017-11-01

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

Osmosis and thermodynamics explained by solute blocking.

PubMed

Nelson, Peter Hugo

2017-01-01

A solute-blocking model is presented that provides a kinetic explanation of osmosis and ideal solution thermodynamics. It validates a diffusive model of osmosis that is distinct from the traditional convective flow model of osmosis. Osmotic equilibrium occurs when the fraction of water molecules in solution matches the fraction of pure water molecules that have enough energy to overcome the pressure difference. Solute-blocking also provides a kinetic explanation for why Raoult's law and the other colligative properties depend on the mole fraction (but not the size) of the solute particles, resulting in a novel kinetic explanation for the entropy of mixing and chemical potential of ideal solutions. Some of its novel predictions have been confirmed; others can be tested experimentally or by simulation.

Osmosis and thermodynamics explained by solute blocking

PubMed Central

Nelson, Peter Hugo

2016-01-01

A solute-blocking model is presented that provides a kinetic explanation of osmosis and ideal solution thermodynamics. It validates a diffusive model of osmosis that is distinct from the traditional convective flow model of osmosis. Osmotic equilibrium occurs when the fraction of water molecules in solution matches the fraction of pure water molecules that have enough energy to overcome the pressure difference. Solute-blocking also provides a kinetic explanation for why Raoult’s law and the other colligative properties depend on the mole fraction (but not the size) of the solute particles, resulting in a novel kinetic explanation for the entropy of mixing and chemical potential of ideal solutions. Some of its novel predictions have been confirmed, others can be tested experimentally or by simulation. PMID:27225298

On extremals of the entropy production by ‘Langevin-Kramers’ dynamics

NASA Astrophysics Data System (ADS)

Muratore-Ginanneschi, Paolo

2014-05-01

We refer as ‘Langevin-Kramers’ dynamics to a class of stochastic differential systems exhibiting a degenerate ‘metriplectic’ structure. This means that the drift field can be decomposed into a symplectic and a gradient-like component with respect to a pseudo-metric tensor associated with random fluctuations affecting increments of only a sub-set of the degrees of freedom. Systems in this class are often encountered in applications as elementary models of Hamiltonian dynamics in a heat bath eventually relaxing to a Boltzmann steady state. Entropy production control in Langevin-Kramers models differs from the now well-understood case of Langevin-Smoluchowski dynamics for two reasons. First, the definition of entropy production stemming from fluctuation theorems specifies a cost functional which does not act coercively on all degrees of freedom of control protocols. Second, the presence of a symplectic structure imposes a non-local constraint on the class of admissible controls. Using Pontryagin control theory and restricting the attention to additive noise, we show that smooth protocols attaining extremal values of the entropy production appear generically in continuous parametric families as a consequence of a trade-off between smoothness of the admissible protocols and non-coercivity of the cost functional. Uniqueness is, however, always recovered in the over-damped limit as extremal equations reduce at leading order to the Monge-Ampère-Kantorovich optimal mass-transport equations.

A non-uniformly sampled 4D HCC(CO)NH-TOCSY experiment processed using maximum entropy for rapid protein sidechain assignment

PubMed Central

Mobli, Mehdi; Stern, Alan S.; Bermel, Wolfgang; King, Glenn F.; Hoch, Jeffrey C.

2010-01-01

One of the stiffest challenges in structural studies of proteins using NMR is the assignment of sidechain resonances. Typically, a panel of lengthy 3D experiments are acquired in order to establish connectivities and resolve ambiguities due to overlap. We demonstrate that these experiments can be replaced by a single 4D experiment that is time-efficient, yields excellent resolution, and captures unique carbon-proton connectivity information. The approach is made practical by the use of non-uniform sampling in the three indirect time dimensions and maximum entropy reconstruction of the corresponding 3D frequency spectrum. This 4D method will facilitate automated resonance assignment procedures and it should be particularly beneficial for increasing throughput in NMR-based structural genomics initiatives. PMID:20299257

Binding free energy analysis of protein-protein docking model structures by evERdock.

PubMed

Takemura, Kazuhiro; Matubayasi, Nobuyuki; Kitao, Akio

2018-03-14

To aid the evaluation of protein-protein complex model structures generated by protein docking prediction (decoys), we previously developed a method to calculate the binding free energies for complexes. The method combines a short (2 ns) all-atom molecular dynamics simulation with explicit solvent and solution theory in the energy representation (ER). We showed that this method successfully selected structures similar to the native complex structure (near-native decoys) as the lowest binding free energy structures. In our current work, we applied this method (evERdock) to 100 or 300 model structures of four protein-protein complexes. The crystal structures and the near-native decoys showed the lowest binding free energy of all the examined structures, indicating that evERdock can successfully evaluate decoys. Several decoys that show low interface root-mean-square distance but relatively high binding free energy were also identified. Analysis of the fraction of native contacts, hydrogen bonds, and salt bridges at the protein-protein interface indicated that these decoys were insufficiently optimized at the interface. After optimizing the interactions around the interface by including interfacial water molecules, the binding free energies of these decoys were improved. We also investigated the effect of solute entropy on binding free energy and found that consideration of the entropy term does not necessarily improve the evaluations of decoys using the normal model analysis for entropy calculation.

Asymptotically spacelike warped anti-de Sitter spacetimes in generalized minimal massive gravity

NASA Astrophysics Data System (ADS)

Setare, M. R.; Adami, H.

2017-06-01

In this paper we show that warped AdS3 black hole spacetime is a solution of the generalized minimal massive gravity (GMMG) and introduce suitable boundary conditions for asymptotically warped AdS3 spacetimes. Then we find the Killing vector fields such that transformations generated by them preserve the considered boundary conditions. We calculate the conserved charges which correspond to the obtained Killing vector fields and show that the algebra of the asymptotic conserved charges is given as the semi direct product of the Virasoro algebra with U(1) current algebra. We use a particular Sugawara construction to reconstruct the conformal algebra. Thus, we are allowed to use the Cardy formula to calculate the entropy of the warped black hole. We demonstrate that the gravitational entropy of the warped black hole exactly coincides with what we obtain via Cardy’s formula. As we expect, the warped Cardy formula also gives us exactly the same result as we obtain from the usual Cardy’s formula. We calculate mass and angular momentum of the warped black hole and then check that obtained mass, angular momentum and entropy to satisfy the first law of the black hole mechanics. According to the results of this paper we believe that the dual theory of the warped AdS3 black hole solution of GMMG is a warped CFT.

Binding free energy analysis of protein-protein docking model structures by evERdock

NASA Astrophysics Data System (ADS)

Takemura, Kazuhiro; Matubayasi, Nobuyuki; Kitao, Akio

2018-03-01

To aid the evaluation of protein-protein complex model structures generated by protein docking prediction (decoys), we previously developed a method to calculate the binding free energies for complexes. The method combines a short (2 ns) all-atom molecular dynamics simulation with explicit solvent and solution theory in the energy representation (ER). We showed that this method successfully selected structures similar to the native complex structure (near-native decoys) as the lowest binding free energy structures. In our current work, we applied this method (evERdock) to 100 or 300 model structures of four protein-protein complexes. The crystal structures and the near-native decoys showed the lowest binding free energy of all the examined structures, indicating that evERdock can successfully evaluate decoys. Several decoys that show low interface root-mean-square distance but relatively high binding free energy were also identified. Analysis of the fraction of native contacts, hydrogen bonds, and salt bridges at the protein-protein interface indicated that these decoys were insufficiently optimized at the interface. After optimizing the interactions around the interface by including interfacial water molecules, the binding free energies of these decoys were improved. We also investigated the effect of solute entropy on binding free energy and found that consideration of the entropy term does not necessarily improve the evaluations of decoys using the normal model analysis for entropy calculation.

Multiple Diffusion Mechanisms Due to Nanostructuring in Crowded Environments

PubMed Central

Sanabria, Hugo; Kubota, Yoshihisa; Waxham, M. Neal

2007-01-01

One of the key questions regarding intracellular diffusion is how the environment affects molecular mobility. Mostly, intracellular diffusion has been described as hindered, and the physical reasons for this behavior are: immobile barriers, molecular crowding, and binding interactions with immobile or mobile molecules. Using results from multi-photon fluorescence correlation spectroscopy, we describe how immobile barriers and crowding agents affect translational mobility. To study the hindrance produced by immobile barriers, we used sol-gels (silica nanostructures) that consist of a continuous solid phase and aqueous phase in which fluorescently tagged molecules diffuse. In the case of molecular crowding, translational mobility was assessed in increasing concentrations of 500 kDa dextran solutions. Diffusion of fluorescent tracers in both sol-gels and dextran solutions shows clear evidence of anomalous subdiffusion. In addition, data from the autocorrelation function were analyzed using the maximum entropy method as adapted to fluorescence correlation spectroscopy data and compared with the standard model that incorporates anomalous diffusion. The maximum entropy method revealed evidence of different diffusion mechanisms that had not been revealed using the anomalous diffusion model. These mechanisms likely correspond to nanostructuring in crowded environments and to the relative dimensions of the crowding agent with respect to the tracer molecule. Analysis with the maximum entropy method also revealed information about the degree of heterogeneity in the environment as reported by the behavior of diffusive molecules. PMID:17040979

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

PubMed

Aruga, R

1985-06-01

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

Tools for building a comprehensive modeling system for virtual screening under real biological conditions: The Computational Titration algorithm.

PubMed

Kellogg, Glen E; Fornabaio, Micaela; Chen, Deliang L; Abraham, Donald J; Spyrakis, Francesca; Cozzini, Pietro; Mozzarelli, Andrea

2006-05-01

Computational tools utilizing a unique empirical modeling system based on the hydrophobic effect and the measurement of logP(o/w) (the partition coefficient for solvent transfer between 1-octanol and water) are described. The associated force field, Hydropathic INTeractions (HINT), contains much rich information about non-covalent interactions in the biological environment because of its basis in an experiment that measures interactions in solution. HINT is shown to be the core of an evolving virtual screening system that is capable of taking into account a number of factors often ignored such as entropy, effects of solvent molecules at the active site, and the ionization states of acidic and basic residues and ligand functional groups. The outline of a comprehensive modeling system for virtual screening that incorporates these features is described. In addition, a detailed description of the Computational Titration algorithm is provided. As an example, three complexes of dihydrofolate reductase (DHFR) are analyzed with our system and these results are compared with the experimental free energies of binding.

Numerical solutions of ideal quantum gas dynamical flows governed by semiclassical ellipsoidal-statistical distribution

PubMed Central

Yang, Jaw-Yen; Yan, Chih-Yuan; Diaz, Manuel; Huang, Juan-Chen; Li, Zhihui; Zhang, Hanxin

2014-01-01

The ideal quantum gas dynamics as manifested by the semiclassical ellipsoidal-statistical (ES) equilibrium distribution derived in Wu et al. (Wu et al. 2012 Proc. R. Soc. A 468, 1799–1823 (doi:10.1098/rspa.2011.0673)) is numerically studied for particles of three statistics. This anisotropic ES equilibrium distribution was derived using the maximum entropy principle and conserves the mass, momentum and energy, but differs from the standard Fermi–Dirac or Bose–Einstein distribution. The present numerical method combines the discrete velocity (or momentum) ordinate method in momentum space and the high-resolution shock-capturing method in physical space. A decoding procedure to obtain the necessary parameters for determining the ES distribution is also devised. Computations of two-dimensional Riemann problems are presented, and various contours of the quantities unique to this ES model are illustrated. The main flow features, such as shock waves, expansion waves and slip lines and their complex nonlinear interactions, are depicted and found to be consistent with existing calculations for a classical gas. PMID:24399919

Thermo-osmosis in Membrane Systems: A Review

NASA Astrophysics Data System (ADS)

Barragán, V. María; Kjelstrup, Signe

2017-06-01

We give a first review of experimental results for a phenomenon little explored in the literature, namely thermal osmosis or thermo-osmosis. Such systems are now getting increased attention because of their ability to use waste heat for separation purposes. We show that this volume transport of a solution or a pure liquid caused by a temperature difference across a membrane can be understood as a property of the membrane system, i. e. the membrane with its adjacent solutions. We present experimental values found in the literature of thermo-osmotic coefficients of neutral and hydrophobic as well as charged and hydrophilic membranes, with water and other permeant fluids as well as electrolyte solutions. We propose that the coefficient can be qualitatively explained by a formula that contains the entropy of adsorption of permeant into the membrane, the hydraulic permeability, and a factor that depends on the interface resistance to heat transfer. A variation in the entropy of adsorption with hydrophobic/hydrophilic membranes and structure breaking/structure making cations could then explain the sign of the permeant flux. Systematic experiments in the field are lacking and we propose an experimental program to mend this situation.

Nonequilibrium thermodynamics and maximum entropy production in the Earth system: applications and implications.

PubMed

Kleidon, Axel

2009-06-01

The Earth system is maintained in a unique state far from thermodynamic equilibrium, as, for instance, reflected in the high concentration of reactive oxygen in the atmosphere. The myriad of processes that transform energy, that result in the motion of mass in the atmosphere, in oceans, and on land, processes that drive the global water, carbon, and other biogeochemical cycles, all have in common that they are irreversible in their nature. Entropy production is a general consequence of these processes and measures their degree of irreversibility. The proposed principle of maximum entropy production (MEP) states that systems are driven to steady states in which they produce entropy at the maximum possible rate given the prevailing constraints. In this review, the basics of nonequilibrium thermodynamics are described, as well as how these apply to Earth system processes. Applications of the MEP principle are discussed, ranging from the strength of the atmospheric circulation, the hydrological cycle, and biogeochemical cycles to the role that life plays in these processes. Nonequilibrium thermodynamics and the MEP principle have potentially wide-ranging implications for our understanding of Earth system functioning, how it has evolved in the past, and why it is habitable. Entropy production allows us to quantify an objective direction of Earth system change (closer to vs further away from thermodynamic equilibrium, or, equivalently, towards a state of MEP). When a maximum in entropy production is reached, MEP implies that the Earth system reacts to perturbations primarily with negative feedbacks. In conclusion, this nonequilibrium thermodynamic view of the Earth system shows great promise to establish a holistic description of the Earth as one system. This perspective is likely to allow us to better understand and predict its function as one entity, how it has evolved in the past, and how it is modified by human activities in the future.

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

PubMed

Zou, Haiyin; Wu, Ying; Brew, Keith

2016-05-20

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

Studying the validity of relativistic hydrodynamics with a new exact solution of the Boltzmann equation

NASA Astrophysics Data System (ADS)

Denicol, Gabriel; Heinz, Ulrich; Martinez, Mauricio; Noronha, Jorge; Strickland, Michael

2014-12-01

We present an exact solution to the Boltzmann equation which describes a system undergoing boost-invariant longitudinal and azimuthally symmetric radial expansion for arbitrary shear viscosity to entropy density ratio. This new solution is constructed by considering the conformal map between Minkowski space and the direct product of three-dimensional de Sitter space with a line. The resulting solution respects S O (3 )q⊗S O (1 ,1 )⊗Z2 symmetry. We compare the exact kinetic solution with exact solutions of the corresponding macroscopic equations that were obtained from the kinetic theory in ideal and second-order viscous hydrodynamic approximations. The macroscopic solutions are obtained in de Sitter space and are subject to the same symmetries used to obtain the exact kinetic solution.

Surface-induced dissociation: a unique tool for studying energetics and kinetics of the gas-phase fragmentation of large ions

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

Laskin, Julia

2015-01-01

Surface-induced dissociation (SID) is valuable tool for investigating activation and dissociation of large ions in tandem mass spectrometry. This account summarizes key findings from studies of the energetics and mechanisms of complex ion dissociation, in which SID experiments were combined with Rice-Ramsperger-Kassel-Marcus (RRKM) modeling of the experimental data. These studies used time- and collision-energy-resolved SID experiments and SID combined with resonant ejection of selected fragment ions on a specially designed Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS). Fast ion activation by collision with a surface combined with the long and variable timescale of a FT-ICR MS is perfectlymore » suited for studying the energetics and dynamics of complex ion dissociation in the gas phase. Modeling of time- and collision-energy-resolved SID enables accurate determination of energy and entropy effects in the dissociation process. It has been demonstrated that entropy effects play an important role in determining the dissociation rates of both covalent and non-covalent bonds in large gaseous ions. SID studies have provided important insights on the competition between charge-directed and charge-remote fragmentation in even-electron peptide ions and the role of charge and radical site on the energetics of the dissociation of odd-electron peptide ions. Furthermore, this work examined factors that affect the strength of non-covalent binding, as well as the competition between covalent and non-covalent bond cleavages and between proton and electron transfer in model systems. Finally, SID studies have been used to understand the factors affecting nucleation and growth of clusters in solution and the gas phase.« less

Quadrupole terms in the Maxwell equations: Born energy, partial molar volume, and entropy of ions.

PubMed

Slavchov, Radomir I; Ivanov, Tzanko I

2014-02-21

A new equation of state relating the macroscopic quadrupole moment density Q to the gradient of the field ∇E in an isotropic fluid is derived: Q = αQ(∇E - U∇·E/3), where the quadrupolarizability αQ is proportional to the squared molecular quadrupole moment. Using this equation of state, a generalized expression for the Born energy of an ion dissolved in quadrupolar solvent is obtained. It turns out that the potential and the energy of a point charge in a quadrupolar medium are finite. From the obtained Born energy, the partial molar volume and the partial molar entropy of a dissolved ion follow. Both are compared to experimental data for a large number of simple ions in aqueous solutions. From the comparison the value of the quadrupolar length LQ is determined, LQ = (αQ/3ɛ)(1/2) = 1-4 Å. Data for ion transfer from aqueous to polar oil solution are analyzed, which allowed for the determination of the quadrupolarizability of nitrobenzene.

A discontinuous Galerkin method for nonlinear parabolic equations and gradient flow problems with interaction potentials

NASA Astrophysics Data System (ADS)

Sun, Zheng; Carrillo, José A.; Shu, Chi-Wang

2018-01-01

We consider a class of time-dependent second order partial differential equations governed by a decaying entropy. The solution usually corresponds to a density distribution, hence positivity (non-negativity) is expected. This class of problems covers important cases such as Fokker-Planck type equations and aggregation models, which have been studied intensively in the past decades. In this paper, we design a high order discontinuous Galerkin method for such problems. If the interaction potential is not involved, or the interaction is defined by a smooth kernel, our semi-discrete scheme admits an entropy inequality on the discrete level. Furthermore, by applying the positivity-preserving limiter, our fully discretized scheme produces non-negative solutions for all cases under a time step constraint. Our method also applies to two dimensional problems on Cartesian meshes. Numerical examples are given to confirm the high order accuracy for smooth test cases and to demonstrate the effectiveness for preserving long time asymptotics.

Microstructure and Tribological Properties of AlCoCrFeNiTi0.5 High-Entropy Alloy in Hydrogen Peroxide Solution

NASA Astrophysics Data System (ADS)

Yu, Y.; Liu, W. M.; Zhang, T. B.; Li, J. S.; Wang, J.; Kou, H. C.; Li, J.

2014-01-01

Microstructure and tribological properties of an AlCoCrFeNiTi0.5 high-entropy alloy in high-concentration hydrogen peroxide solution were investigated in this work. The results show that the sigma phase precipitates and the content of bcc2 decrease during the annealing process. Meanwhile, the complex construction of the interdendrite region changes into simple isolated-island shape, and much more spherical precipitates are formed. Those changes of microstructure during the annealing process lead to the increase of hardness of this alloy. In the testing conditions, the AlCoCrFeNiTi0.5 alloy shows smoother worn surfaces and steadier coefficient of friction curves than does the 1Cr18Ni9Ti stainless steel, and SiC ceramic preserves better wear resistance than ZrO2 ceramic. After annealing, the wear resistance of the AlCoCrFeNiTi0.5 alloy increases coupled with SiC counterface but decreases with ZrO2 counterface.

Molecular simulations of multimodal ligand-protein binding: elucidation of binding sites and correlation with experiments.

PubMed

Freed, Alexander S; Garde, Shekhar; Cramer, Steven M

2011-11-17

Multimodal chromatography, which employs more than one mode of interaction between ligands and proteins, has been shown to have unique selectivity and high efficacy for protein purification. To test the ability of free solution molecular dynamics (MD) simulations in explicit water to identify binding regions on the protein surface and to shed light on the "pseudo affinity" nature of multimodal interactions, we performed MD simulations of a model protein ubiquitin in aqueous solution of free ligands. Comparisons of MD with NMR spectroscopy of ubiquitin mutants in solutions of free ligands show a good agreement between the two with regard to the preferred binding region on the surface of the protein and several binding sites. MD simulations also identify additional binding sites that were not observed in the NMR experiments. "Bound" ligands were found to be sufficiently flexible and to access a number of favorable conformations, suggesting only a moderate loss of ligand entropy in the "pseudo affinity" binding of these multimodal ligands. Analysis of locations of chemical subunits of the ligand on the protein surface indicated that electrostatic interaction units were located on the periphery of the preferred binding region on the protein. The analysis of the electrostatic potential, the hydrophobicity maps, and the binding of both acetate and benzene probes were used to further study the localization of individual ligand moieties. These results suggest that water-mediated electrostatic interactions help the localization and orientation of the MM ligand to the binding region with additional stability provided by nonspecific hydrophobic interactions.

Non-equilibrium thermodynamics, maximum entropy production and Earth-system evolution.

PubMed

Kleidon, Axel

2010-01-13

The present-day atmosphere is in a unique state far from thermodynamic equilibrium. This uniqueness is for instance reflected in the high concentration of molecular oxygen and the low relative humidity in the atmosphere. Given that the concentration of atmospheric oxygen has likely increased throughout Earth-system history, we can ask whether this trend can be generalized to a trend of Earth-system evolution that is directed away from thermodynamic equilibrium, why we would expect such a trend to take place and what it would imply for Earth-system evolution as a whole. The justification for such a trend could be found in the proposed general principle of maximum entropy production (MEP), which states that non-equilibrium thermodynamic systems maintain steady states at which entropy production is maximized. Here, I justify and demonstrate this application of MEP to the Earth at the planetary scale. I first describe the non-equilibrium thermodynamic nature of Earth-system processes and distinguish processes that drive the system's state away from equilibrium from those that are directed towards equilibrium. I formulate the interactions among these processes from a thermodynamic perspective and then connect them to a holistic view of the planetary thermodynamic state of the Earth system. In conclusion, non-equilibrium thermodynamics and MEP have the potential to provide a simple and holistic theory of Earth-system functioning. This theory can be used to derive overall evolutionary trends of the Earth's past, identify the role that life plays in driving thermodynamic states far from equilibrium, identify habitability in other planetary environments and evaluate human impacts on Earth-system functioning. This journal is © 2010 The Royal Society

On the Boltzmann Equation with Stochastic Kinetic Transport: Global Existence of Renormalized Martingale Solutions

NASA Astrophysics Data System (ADS)

Punshon-Smith, Samuel; Smith, Scott

2018-02-01

This article studies the Cauchy problem for the Boltzmann equation with stochastic kinetic transport. Under a cut-off assumption on the collision kernel and a coloring hypothesis for the noise coefficients, we prove the global existence of renormalized (in the sense of DiPerna/Lions) martingale solutions to the Boltzmann equation for large initial data with finite mass, energy, and entropy. Our analysis includes a detailed study of weak martingale solutions to a class of linear stochastic kinetic equations. This study includes a criterion for renormalization, the weak closedness of the solution set, and tightness of velocity averages in {{L}1}.

Thermodynamic characteristics of the interaction between nicotinic acid and phenylalanine in an aqueous buffer solution at 298 K

NASA Astrophysics Data System (ADS)

Badelin, V. G.; Tyunina, E. Yu.; Mezhevoi, I. N.; Tarasova, G. N.

2013-08-01

The interaction between L-phenylalanine and nicotinic acid is studied by solution calorimetry in an aqueous buffer solution (pH 7.35) at different ratios of the reagents. Experimental data on the enthalpy of dissolution of amino acid in the buffer solution of nicotinic acid at 298.15 K are calculated. The values of thermodynamic parameters for the complexation of L-phenylalanine with nicotinic acid are calculated. It is shown that the formation of a 1: 2 molecular complex is stabilized by the entropy factor due to the dominant role of the dehydration effect of initial reagents.

Lyapounov variable: Entropy and measurement in quantum mechanics

PubMed Central

Misra, B.; Prigogine, I.; Courbage, M.

1979-01-01

We discuss the question of the dynamical meaning of the second law of thermodynamics in the framework of quantum mechanics. Previous discussion of the problem in the framework of classical dynamics has shown that the second law can be given a dynamical meaning in terms of the existence of so-called Lyapounov variables—i.e., dynamical variables varying monotonically in time without becoming contradictory. It has been found that such variables can exist in an extended framework of classical dynamics, provided that the dynamical motion is suitably unstable. In this paper we begin to extend these results to quantum mechanics. It is found that no dynamical variable with the characteristic properties of nonequilibrium entropy can be defined in the standard formulation of quantum mechanics. However, if the Hamiltonian has certain well-defined spectral properties, such variables can be defined but only as a nonfactorizable superoperator. Necessary nonfactorizability of such entropy operators M has the consequence that they cannot preserve the class of pure states. Physically, this means that the distinguishability between pure states and corresponding mixtures must be lost in the case of a quantal system for which the algebra of observables can be extended to include a new dynamical variable representing nonequilibrium entropy. We discuss how this result leads to a solution of the quantum measurement problem. It is also found that the question of existence of entropy of superoperators M is closely linked to the problem of defining an operator of time in quantum mechanics. PMID:16578757

Using quantum erasure to exorcize Maxwell's demon: I. Concepts and context

NASA Astrophysics Data System (ADS)

Scully, Marlan O.; Rostovtsev, Yuri; Sariyanni, Zoe-Elizabeth; Suhail Zubairy, M.

2005-10-01

Szilard [L. Szilard, Zeitschrift für Physik, 53 (1929) 840] made a decisive step toward solving the Maxwell demon problem by introducing and analyzing the single atom heat engine. Bennett [Sci. Am. 255 (1987) 107] completed the solution by pointing out that there must be an entropy, ΔS=kln2, generated as the result of information erased on each cycle. Nevertheless, others have disagreed. For example, philosophers such as Popper “have found the literature surrounding Maxwell's demon deeply problematic.” We propose and analyze a new kind of single atom quantum heat engine which allows us to resolve the Maxwell demon paradox simply, and without invoking the notions of information or entropy. The energy source of the present quantum engine [Scully, Phys. Rev. Lett. 87 (2001) 22601] is a Stern-Gerlach apparatus acting as a demonesque heat sorter. An isothermal compressor acts as the entropy sink. In order to complete a thermodynamic cycle, an energy of ΔW=kTln2 must be expended. This energy is essentially a “reset” or “eraser” energy. Thus Bennett's entropy ΔS=ΔW/T emerges as a simple consequence of the quantum thermodynamics of our heat engine. It would seem that quantum mechanics contains the kernel of information entropy at its very core. That is the concept of information erasure as it appears in quantum mechanics [Scully and Drühl, Phys. Rev. A 25 (1982) 2208] and the present quantum heat engine have a deep common origin.

Macroscopic Fluctuation Theory for Stationary Non-Equilibrium States

NASA Astrophysics Data System (ADS)

Bertini, L.; de Sole, A.; Gabrielli, D.; Jona-Lasinio, G.; Landim, C.

2002-05-01

We formulate a dynamical fluctuation theory for stationary non-equilibrium states (SNS) which is tested explicitly in stochastic models of interacting particles. In our theory a crucial role is played by the time reversed dynamics. Within this theory we derive the following results: the modification of the Onsager-Machlup theory in the SNS; a general Hamilton-Jacobi equation for the macroscopic entropy; a non-equilibrium, nonlinear fluctuation dissipation relation valid for a wide class of systems; an H theorem for the entropy. We discuss in detail two models of stochastic boundary driven lattice gases: the zero range and the simple exclusion processes. In the first model the invariant measure is explicitly known and we verify the predictions of the general theory. For the one dimensional simple exclusion process, as recently shown by Derrida, Lebowitz, and Speer, it is possible to express the macroscopic entropy in terms of the solution of a nonlinear ordinary differential equation; by using the Hamilton-Jacobi equation, we obtain a logically independent derivation of this result.

On holographic Rényi entropy in some modified theories of gravity

NASA Astrophysics Data System (ADS)

Dey, Anshuman; Roy, Pratim; Sarkar, Tapobrata

2018-04-01

We perform a detailed analysis of holographic entanglement Rényi entropy in some modified theories of gravity with four dimensional conformal field theory duals. First, we construct perturbative black hole solutions in a recently proposed model of Einsteinian cubic gravity in five dimensions, and compute the Rényi entropy as well as the scaling dimension of the twist operators in the dual field theory. Consistency of these results are verified from the AdS/CFT correspondence, via a corresponding computation of the Weyl anomaly on the gravity side. Similar analyses are then carried out for three other examples of modified gravity in five dimensions that include a chemical potential, namely Born-Infeld gravity, charged quasi-topological gravity and a class of Weyl corrected gravity theories with a gauge field, with the last example being treated perturbatively. Some interesting bounds in the dual conformal field theory parameters in quasi-topological gravity are pointed out. We also provide arguments on the validity of our perturbative analysis, whenever applicable.

Detailed Investigation of Core-Shell Precipitates in a Cu-Containing High Entropy Alloy

NASA Astrophysics Data System (ADS)

Alam, T.; Gwalani, B.; Viswanathan, G.; Fraser, H.; Banerjee, R.

2018-05-01

Due to the competing influences of configurational entropy and enthalpy of mixing, in recent years, secondary (including intermetallic) phases have been reported in many high entropy alloy (HEA) systems. These secondary phases offer great potential in terms of strengthening the HEA beyond the solid solution strengthening effects, and as such are of great interest in regards to alloy design for engineering applications. The present research investigates novel nano-scale core-shell precipitates forming within the disordered bcc matrix phase of an Al2CrCuFeNi2 HEA, utilizing complementary high-resolution microscopy techniques of atom probe tomography (APT) and transmission electron microscopy (TEM). The size, morphology, and local chemistry of these core-shell precipitates was measured by APT, and the composition was further corroborated by high-resolution scanning transmission electron microscopy-energy dispersive spectroscopy in an aberration-corrected TEM. Furthermore, high-resolution TEM imaging of the core-shell structure indicates that the Cu-rich core exhibits a bcc crystal structure.

Hamiltonian and Thermodynamic Modeling of Quantum Turbulence

NASA Astrophysics Data System (ADS)

Grmela, Miroslav

2010-10-01

The state variables in the novel model introduced in this paper are the fields playing this role in the classical Landau-Tisza model and additional fields of mass, entropy (or temperature), superfluid velocity, and gradient of the superfluid velocity, all depending on the position vector and another tree dimensional vector labeling the scale, describing the small-scale structure developed in 4He superfluid experiencing turbulent motion. The fluxes of mass, momentum, energy, and entropy in the position space as well as the fluxes of energy and entropy in scales, appear in the time evolution equations as explicit functions of the state variables and of their conjugates. The fundamental thermodynamic relation relating the fields to their conjugates is left in this paper undetermined. The GENERIC structure of the equations serves two purposes: (i) it guarantees that solutions to the governing equations, independently of the choice of the fundamental thermodynamic relation, agree with the observed compatibility with thermodynamics, and (ii) it is used as a guide in the construction of the novel model.

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.

Effect of the Crystal Environment on Side-Chain Conformational Dynamics in Cyanovirin-N Investigated through Crystal and Solution Molecular Dynamics Simulations

PubMed Central

Ahlstrom, Logan S.; Vorontsov, Ivan I.; Shi, Jun; Miyashita, Osamu

2017-01-01

Side chains in protein crystal structures are essential for understanding biochemical processes such as catalysis and molecular recognition. However, crystal packing could influence side-chain conformation and dynamics, thus complicating functional interpretations of available experimental structures. Here we investigate the effect of crystal packing on side-chain conformational dynamics with crystal and solution molecular dynamics simulations using Cyanovirin-N as a model system. Side-chain ensembles for solvent-exposed residues obtained from simulation largely reflect the conformations observed in the X-ray structure. This agreement is most striking for crystal-contacting residues during crystal simulation. Given the high level of correspondence between our simulations and the X-ray data, we compare side-chain ensembles in solution and crystal simulations. We observe large decreases in conformational entropy in the crystal for several long, polar and contacting residues on the protein surface. Such cases agree well with the average loss in conformational entropy per residue upon protein folding and are accompanied by a change in side-chain conformation. This finding supports the application of surface engineering to facilitate crystallization. Our simulation-based approach demonstrated here with Cyanovirin-N establishes a framework for quantitatively comparing side-chain ensembles in solution and in the crystal across a larger set of proteins to elucidate the effect of the crystal environment on protein conformations. PMID:28107510

Effect of the Crystal Environment on Side-Chain Conformational Dynamics in Cyanovirin-N Investigated through Crystal and Solution Molecular Dynamics Simulations.

PubMed

Ahlstrom, Logan S; Vorontsov, Ivan I; Shi, Jun; Miyashita, Osamu

2017-01-01

Side chains in protein crystal structures are essential for understanding biochemical processes such as catalysis and molecular recognition. However, crystal packing could influence side-chain conformation and dynamics, thus complicating functional interpretations of available experimental structures. Here we investigate the effect of crystal packing on side-chain conformational dynamics with crystal and solution molecular dynamics simulations using Cyanovirin-N as a model system. Side-chain ensembles for solvent-exposed residues obtained from simulation largely reflect the conformations observed in the X-ray structure. This agreement is most striking for crystal-contacting residues during crystal simulation. Given the high level of correspondence between our simulations and the X-ray data, we compare side-chain ensembles in solution and crystal simulations. We observe large decreases in conformational entropy in the crystal for several long, polar and contacting residues on the protein surface. Such cases agree well with the average loss in conformational entropy per residue upon protein folding and are accompanied by a change in side-chain conformation. This finding supports the application of surface engineering to facilitate crystallization. Our simulation-based approach demonstrated here with Cyanovirin-N establishes a framework for quantitatively comparing side-chain ensembles in solution and in the crystal across a larger set of proteins to elucidate the effect of the crystal environment on protein conformations.

Accelerated and decelerated expansion in a causal dissipative cosmology

NASA Astrophysics Data System (ADS)

Cruz, Miguel; Cruz, Norman; Lepe, Samuel

2017-12-01

In this work we explore a new cosmological solution for an universe filled with one dissipative fluid, described by a barotropic equation of state (EoS) p =ω ρ , in the framework of the full Israel-Stewart theory. The form of the bulk viscosity has been assumed of the form ξ =ξ0ρ1 /2. The relaxation time is taken to be a function of the EoS, the bulk viscosity and the speed of bulk viscous perturbations, cb. The solution presents an initial singularity, where the curvature scalar diverges as the scale factor goes to zero. Depending on the values for ω , ξ0, cb accelerated and decelerated cosmic expansion can be obtained. In the case of accelerated expansion, the viscosity drives the effective EoS to be of quintessence type, for the single fluid with positive pressure. Nevertheless, we show that only the solution with decelerated expansion satisfies the thermodynamics conditions d S /d t >0 (growth of the entropy) and d2S /d t2<0 (convexity condition). We show that an exact stiff matter EoS is not allowed in the framework of the full causal thermodynamic approach; and in the case of a EoS very close to the stiff matter regime, we found that dissipative effects becomes negligible so the entropy remains constant. Finally, we show numerically that the solution is stable under small perturbations.

Thermodynamical transcription of density functional theory with minimum Fisher information

NASA Astrophysics Data System (ADS)

Nagy, Á.

2018-03-01

Ghosh, Berkowitz and Parr designed a thermodynamical transcription of the ground-state density functional theory and introduced a local temperature that varies from point to point. The theory, however, is not unique because the kinetic energy density is not uniquely defined. Here we derive the expression of the phase-space Fisher information in the GBP theory taking the inverse temperature as the Fisher parameter. It is proved that this Fisher information takes its minimum for the case of constant temperature. This result is consistent with the recently proven theorem that the phase-space Shannon information entropy attains its maximum at constant temperature.

Lepton asymmetry, neutrino spectral distortions, and big bang nucleosynthesis

NASA Astrophysics Data System (ADS)

Grohs, E.; Fuller, George M.; Kishimoto, C. T.; Paris, Mark W.

2017-03-01

We calculate Boltzmann neutrino energy transport with self-consistently coupled nuclear reactions through the weak-decoupling-nucleosynthesis epoch in an early universe with significant lepton numbers. We find that the presence of lepton asymmetry enhances processes which give rise to nonthermal neutrino spectral distortions. Our results reveal how asymmetries in energy and entropy density uniquely evolve for different transport processes and neutrino flavors. The enhanced distortions in the neutrino spectra alter the expected big bang nucleosynthesis light element abundance yields relative to those in the standard Fermi-Dirac neutrino distribution cases. These yields, sensitive to the shapes of the neutrino energy spectra, are also sensitive to the phasing of the growth of distortions and entropy flow with time/scale factor. We analyze these issues and speculate on new sensitivity limits of deuterium and helium to lepton number.

A Numerical Investigation of the Burnett Equations Based on the Second Law

NASA Technical Reports Server (NTRS)

Comeaux, Keith A.; Chapman, Dean R.; MacCormack, Robert W.; Edwards, Thomas A. (Technical Monitor)

1995-01-01

The Burnett equations have been shown to potentially violate the second law of thermodynamics. The objective of this investigation is to correlate the numerical problems experienced by the Burnett equations to the negative production of entropy. The equations have had a long history of numerical instability to small wavelength disturbances. Recently, Zhong corrected the instability problem and made solutions attainable for one dimensional shock waves and hypersonic blunt bodies. Difficulties still exist when attempting to solve hypersonic flat plate boundary layers and blunt body wake flows, however. Numerical experiments will include one-dimensional shock waves, quasi-one dimensional nozzles, and expanding Prandlt-Meyer flows and specifically examine the entropy production for these cases.

The Population Inversion and the Entropy of a Moving Two-Level Atom in Interaction with a Quantized Field

NASA Astrophysics Data System (ADS)

Abo-Kahla, D. A. M.; Abdel-Aty, M.; Farouk, A.

2018-05-01

An atom with only two energy eigenvalues is described by a two-dimensional state space spanned by the two energy eigenstates is called a two-level atom. We consider the interaction between a two-level atom system with a constant velocity. An analytic solution of the systems which interacts with a quantized field is provided. Furthermore, the significant effect of the temperature on the atomic inversion, the purity and the information entropy are discussed in case of the initial state either an exited state or a maximally mixed state. Additionally, the effect of the half wavelengths number of the field-mode is investigated.

An entropy method for induced drag minimization

NASA Technical Reports Server (NTRS)

Greene, George C.

1989-01-01

A fundamentally new approach to the aircraft minimum induced drag problem is presented. The method, a 'viscous lifting line', is based on the minimum entropy production principle and does not require the planar wake assumption. An approximate, closed form solution is obtained for several wing configurations including a comparison of wing extension, winglets, and in-plane wing sweep, with and without a constraint on wing-root bending moment. Like the classical lifting-line theory, this theory predicts that induced drag is proportional to the square of the lift coefficient and inversely proportioinal to the wing aspect ratio. Unlike the classical theory, it predicts that induced drag is Reynolds number dependent and that the optimum spanwise circulation distribution is non-elliptic.

Structure-Activity Relationship and Molecular Mechanics Reveal the Importance of Ring Entropy in the Biosynthesis and Activity of a Natural Product.

PubMed

Tran, Hai L; Lexa, Katrina W; Julien, Olivier; Young, Travis S; Walsh, Christopher T; Jacobson, Matthew P; Wells, James A

2017-02-22

Macrocycles are appealing drug candidates due to their high affinity, specificity, and favorable pharmacological properties. In this study, we explored the effects of chemical modifications to a natural product macrocycle upon its activity, 3D geometry, and conformational entropy. We chose thiocillin as a model system, a thiopeptide in the ribosomally encoded family of natural products that exhibits potent antimicrobial effects against Gram-positive bacteria. Since thiocillin is derived from a genetically encoded peptide scaffold, site-directed mutagenesis allows for rapid generation of analogues. To understand thiocillin's structure-activity relationship, we generated a site-saturation mutagenesis library covering each position along thiocillin's macrocyclic ring. We report the identification of eight unique compounds more potent than wild-type thiocillin, the best having an 8-fold improvement in potency. Computational modeling of thiocillin's macrocyclic structure revealed a striking requirement for a low-entropy macrocycle for activity. The populated ensembles of the active mutants showed a rigid structure with few adoptable conformations while inactive mutants showed a more flexible macrocycle which is unfavorable for binding. This finding highlights the importance of macrocyclization in combination with rigidifying post-translational modifications to achieve high-potency binding.

A new phylogenetic diversity measure generalizing the shannon index and its application to phyllostomid bats.

PubMed

Allen, Benjamin; Kon, Mark; Bar-Yam, Yaneer

2009-08-01

Protecting biodiversity involves preserving the maximum number and abundance of species while giving special attention to species with unique genetic or morphological characteristics. In balancing different priorities, conservation policymakers may consider quantitative measures that compare diversity across ecological communities. To serve this purpose, a measure should increase or decrease with changes in community composition in a way that reflects what is valued, including species richness, evenness, and distinctness. However, counterintuitively, studies have shown that established indices, including those that emphasize average interspecies phylogenetic distance, may increase with the elimination of species. We introduce a new diversity index, the phylogenetic entropy, which generalizes in a natural way the Shannon index to incorporate species relatedness. Phylogenetic entropy favors communities in which highly distinct species are more abundant, but it does not advocate decreasing any species proportion below a community structure-dependent threshold. We contrast the behavior of multiple indices on a community of phyllostomid bats in the Selva Lacandona. The optimal genus distribution for phylogenetic entropy populates all genera in a linear relationship to their total phylogenetic distance to other genera. Two other indices favor eliminating 12 out of the 23 genera.

Three perspectives on complexity: entropy, compression, subsymmetry

NASA Astrophysics Data System (ADS)

Nagaraj, Nithin; Balasubramanian, Karthi

2017-12-01

There is no single universally accepted definition of `Complexity'. There are several perspectives on complexity and what constitutes complex behaviour or complex systems, as opposed to regular, predictable behaviour and simple systems. In this paper, we explore the following perspectives on complexity: effort-to-describe (Shannon entropy H, Lempel-Ziv complexity LZ), effort-to-compress (ETC complexity) and degree-of-order (Subsymmetry or SubSym). While Shannon entropy and LZ are very popular and widely used, ETC is relatively a new complexity measure. In this paper, we also propose a novel normalized complexity measure SubSym based on the existing idea of counting the number of subsymmetries or palindromes within a sequence. We compare the performance of these complexity measures on the following tasks: (A) characterizing complexity of short binary sequences of lengths 4 to 16, (B) distinguishing periodic and chaotic time series from 1D logistic map and 2D Hénon map, (C) analyzing the complexity of stochastic time series generated from 2-state Markov chains, and (D) distinguishing between tonic and irregular spiking patterns generated from the `Adaptive exponential integrate-and-fire' neuron model. Our study reveals that each perspective has its own advantages and uniqueness while also having an overlap with each other.

Self-organization and solution of shortest-path optimization problems with memristive networks

NASA Astrophysics Data System (ADS)

Pershin, Yuriy V.; Di Ventra, Massimiliano

2013-07-01

We show that memristive networks, namely networks of resistors with memory, can efficiently solve shortest-path optimization problems. Indeed, the presence of memory (time nonlocality) promotes self organization of the network into the shortest possible path(s). We introduce a network entropy function to characterize the self-organized evolution, show the solution of the shortest-path problem and demonstrate the healing property of the solution path. Finally, we provide an algorithm to solve the traveling salesman problem. Similar considerations apply to networks of memcapacitors and meminductors, and networks with memory in various dimensions.

On the pH Dependence of the Potential of Maximum Entropy of Ir(111) Electrodes.

PubMed

Ganassin, Alberto; Sebastián, Paula; Climent, Víctor; Schuhmann, Wolfgang; Bandarenka, Aliaksandr S; Feliu, Juan

2017-04-28

Studies over the entropy of components forming the electrode/electrolyte interface can give fundamental insights into the properties of electrified interphases. In particular, the potential where the entropy of formation of the double layer is maximal (potential of maximum entropy, PME) is an important parameter for the characterization of electrochemical systems. Indeed, this parameter determines the majority of electrode processes. In this work, we determine PMEs for Ir(111) electrodes. The latter currently play an important role to understand electrocatalysis for energy provision; and at the same time, iridium is one of the most stable metals against corrosion. For the experiments, we used a combination of the laser induced potential transient to determine the PME, and CO charge-displacement to determine the potentials of zero total charge, (E PZTC ). Both PME and E PZTC were assessed for perchlorate solutions in the pH range from 1 to 4. Surprisingly, we found that those are located in the potential region where the adsorption of hydrogen and hydroxyl species takes place, respectively. The PMEs demonstrated a shift by ~30 mV per a pH unit (in the RHE scale). Connections between the PME and electrocatalytic properties of the electrode surface are discussed.

Discrimination of coherent features in turbulent boundary layers by the entropy method

NASA Technical Reports Server (NTRS)

Corke, T. C.; Guezennec, Y. G.

1984-01-01

Entropy in information theory is defined as the expected or mean value of the measure of the amount of self-information contained in the ith point of a distribution series x sub i, based on its probability of occurrence p(x sub i). If p(x sub i) is the probability of the ith state of the system in probability space, then the entropy, E(X) = - sigma p(x sub i) logp (x sub i), is a measure of the disorder in the system. Based on this concept, a method was devised which sought to minimize the entropy in a time series in order to construct the signature of the most coherent motions. The constrained minimization was performed using a Lagrange multiplier approach which resulted in the solution of a simultaneous set of non-linear coupled equations to obtain the coherent time series. The application of the method to space-time data taken by a rake of sensors in the near-wall region of a turbulent boundary layer was presented. The results yielded coherent velocity motions made up of locally decelerated or accelerated fluid having a streamwise scale of approximately 100 nu/u(tau), which is in qualitative agreement with the results from other less objective discrimination methods.

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.

Investigating weaknesses in Android certificate security

NASA Astrophysics Data System (ADS)

Krych, Daniel E.; Lange-Maney, Stephen; McDaniel, Patrick; Glodek, William

2015-05-01

Android's application market relies on secure certificate generation to establish trust between applications and their users; yet, cryptography is often not a priority for application developers and many fail to take the necessary security precautions. Indeed, there is cause for concern: several recent high-profile studies have observed a pervasive lack of entropy on Web-systems leading to the factorization of private keys.1 Sufficient entropy, or randomness, is essential to generate secure key pairs and combat predictable key generation. In this paper, we analyze the security of Android certificates. We investigate the entropy present in 550,000 Android application certificates using the Quasilinear GCD finding algorithm.1 Our results show that while the lack of entropy does not appear to be as ubiquitous in the mobile markets as on Web-systems, there is substantial reuse of certificates only one third of the certificates in our dataset were unique. In other words, we find that organizations frequently reuse certificates for different applications. While such a practice is acceptable under Google's specifications for a single developer, we find that in some cases the same certificates are used for a myriad of developers, potentially compromising Android's intended trust relationships. Further, we observed duplicate certificates being used by both malicious and non-malicious applications. The top 3 repeated certificates present in our dataset accounted for a total of 11,438 separate APKs. Of these applications, 451, or roughly 4%, were identified as malicious by antivirus services.

Holographic Spherically Symmetric Metrics

NASA Astrophysics Data System (ADS)

Petri, Michael

The holographic principle (HP) conjectures, that the maximum number of degrees of freedom of any realistic physical system is proportional to the system's boundary area. The HP has its roots in the study of black holes. It has recently been applied to cosmological solutions. In this article we apply the HP to spherically symmetric static space-times. We find that any regular spherically symmetric object saturating the HP is subject to tight constraints on the (interior) metric, energy-density, temperature and entropy-density. Whenever gravity can be described by a metric theory, gravity is macroscopically scale invariant and the laws of thermodynamics hold locally and globally, the (interior) metric of a regular holographic object is uniquely determined up to a constant factor and the interior matter-state must follow well defined scaling relations. When the metric theory of gravity is general relativity, the interior matter has an overall string equation of state (EOS) and a unique total energy-density. Thus the holographic metric derived in this article can serve as simple interior 4D realization of Mathur's string fuzzball proposal. Some properties of the holographic metric and its possible experimental verification are discussed. The geodesics of the holographic metric describe an isotropically expanding (or contracting) universe with a nearly homogeneous matter-distribution within the local Hubble volume. Due to the overall string EOS the active gravitational mass-density is zero, resulting in a coasting expansion with Ht = 1, which is compatible with the recent GRB-data.

An integrated Shannon's Entropy-TOPSIS methodology for environmental risk assessment of Helleh protected area in Iran.

PubMed

Jozi, S A; Shafiee, M; MoradiMajd, N; Saffarian, S

2012-11-01

This study aims to use integrated Shannon's Entropy-TOPSIS methodology for environmental risk assessment of the Helleh protected area in Iran. In this research, first, with regard to field visits, interview with natives of the area, and investigation of the environment of the study area, the risks existing in the region were identified. Then, for final identification of the risks, the Delphi method was applied. Analysis and prioritization of risks of the area of Helleh were performed by multi-criteria decision-making methods of Shannon's Entropy and the Technique for Order Preference by Similarity to Ideal Solution (TOPSIS). In this research, risks were assessed by three criteria of severity, probability of occurrence, and vulnerability. Twenty six of the risks were identified which were specified in two groups, natural events and environmental risks. The environmental ones were classified into four groups: physicochemical, biological, social-economic, and cultural. Results of the research showed that the construction of the Rayis-Ali-Delvari Dam at the upper part of the study area threatens the wetland. Water supply for the dam 75 km away from the area with concession of 0.9999 holds the first priority of risk-generating factors. Of the managerial workable solutions suggested controlling the risks, the stopping of the pumping of water from the wetland and observation of hunting season length and permissible type and number of hunting in the area can be mentioned.

Thermodynamics of higher spin black holes in AdS3

NASA Astrophysics Data System (ADS)

de Boer, Jan; Jottar, Juan I.

2014-01-01

We discuss the thermodynamics of recently constructed three-dimensional higher spin black holes in SL( N, ) × SL( N, ) Chern-Simons theory with generalized asymptotically-anti-de Sitter boundary conditions. From a holographic perspective, these bulk theories are dual to two-dimensional CFTs with WN symmetry algebras, and the black hole solutions are dual to thermal states with higher spin chemical potentials and charges turned on. Because the notion of horizon area is not gauge-invariant in the higher spin theory, the traditional approaches to the computation of black hole entropy must be reconsidered. One possibility, explored in the recent literature, involves demanding the existence of a partition function in the CFT, and consistency with the first law of thermodynamics. This approach is not free from ambiguities, however, and in particular different definitions of energy result in different expressions for the entropy. In the present work we show that there are natural definitions of the thermodynamically conjugate variables that follow from careful examination of the variational principle, and moreover agree with those obtained via canonical methods. Building on this intuition, we derive general expressions for the higher spin black hole entropy and free energy which are written entirely in terms of the Chern-Simons connections, and are valid for both static and rotating solutions. We compare our results to other proposals in the literature, and provide a new and efficient way to determine the generalization of the Cardy formula to a situation with higher spin charges.

Efficient option valuation of single and double barrier options

NASA Astrophysics Data System (ADS)

Kabaivanov, Stanimir; Milev, Mariyan; Koleva-Petkova, Dessislava; Vladev, Veselin

2017-12-01

In this paper we present an implementation of pricing algorithm for single and double barrier options using Mellin transformation with Maximum Entropy Inversion and its suitability for real-world applications. A detailed analysis of the applied algorithm is accompanied by implementation in C++ that is then compared to existing solutions in terms of efficiency and computational power. We then compare the applied method with existing closed-form solutions and well known methods of pricing barrier options that are based on finite differences.

Sharp rates of decay of solutions to the nonlinear fast diffusion equation via functional inequalities

PubMed Central

Vázquez, J. L.

2010-01-01

The goal of this paper is to state the optimal decay rate for solutions of the nonlinear fast diffusion equation and, in self-similar variables, the optimal convergence rates to Barenblatt self-similar profiles and their generalizations. It relies on the identification of the optimal constants in some related Hardy–Poincaré inequalities and concludes a long series of papers devoted to generalized entropies, functional inequalities, and rates for nonlinear diffusion equations. PMID:20823259

Dynamics of atom-field entanglement for Tavis-Cummings models

NASA Astrophysics Data System (ADS)

Bashkirov, Eugene K.

2018-04-01

An exact solution of the problem of two-atom one- and two-mode Jaynes-Cummings model with intensity- dependent coupling is presented. Asymptotic solutions for system state vectors are obtained in the approximation of large initial coherent fields. The atom-field entanglement is investigated on the basis of the reduced atomic entropy dynamics. The possibility of the system being initially in a pure disentangled state to revive into this state during the evolution process for both models is shown. Conditions and times of disentanglement are derived.

The study of dielectric relaxation in aqueous carbohydrates solutions using time domain reflectometry technique

NASA Astrophysics Data System (ADS)

Hudge, Pravin G.; Lokhande, Milind P.; Kumbharkhane, Ashok C.

2012-09-01

Complex permittivity spectra of aqueous solutions of monosaccharide ( d-glucose) and disaccharides ( d-sucrose) in the frequency range from 10 MHz to 30 GHz at various concentrations and temperatures have been determined using time domain reflectometry technique. The complex dielectric permittivity spectrum of d-glucose and d-sucrose in water shows Cole-Davidson type behaviour. Dielectric constant (ɛ0) and relaxation time (τ), Kirkwood correlation factor, activation enthalpy and entropy parameters have been determined.

Application of Wavelet Transform for PDZ Domain Classification

PubMed Central

Daqrouq, Khaled; Alhmouz, Rami; Balamesh, Ahmed; Memic, Adnan

2015-01-01

PDZ domains have been identified as part of an array of signaling proteins that are often unrelated, except for the well-conserved structural PDZ domain they contain. These domains have been linked to many disease processes including common Avian influenza, as well as very rare conditions such as Fraser and Usher syndromes. Historically, based on the interactions and the nature of bonds they form, PDZ domains have most often been classified into one of three classes (class I, class II and others - class III), that is directly dependent on their binding partner. In this study, we report on three unique feature extraction approaches based on the bigram and trigram occurrence and existence rearrangements within the domain's primary amino acid sequences in assisting PDZ domain classification. Wavelet packet transform (WPT) and Shannon entropy denoted by wavelet entropy (WE) feature extraction methods were proposed. Using 115 unique human and mouse PDZ domains, the existence rearrangement approach yielded a high recognition rate (78.34%), which outperformed our occurrence rearrangements based method. The recognition rate was (81.41%) with validation technique. The method reported for PDZ domain classification from primary sequences proved to be an encouraging approach for obtaining consistent classification results. We anticipate that by increasing the database size, we can further improve feature extraction and correct classification. PMID:25860375

Removal of cadmium(II) ions from aqueous solution using Ni (15 wt.%)-doped α-Fe2O3 nanocrystals: equilibrium, thermodynamic, and kinetic studies.

PubMed

OuldM'hamed, Mohamed; Khezami, L; Alshammari, Abdulrahman G; Ould-Mame, S M; Ghiloufi, I; Lemine, O M

2015-01-01

The present publication investigates the performance of nanocrystalline Ni (15 wt.%)-doped α-Fe2O3 as an effective nanomaterial for the removal of Cd(II) ions from aqueous solutions. The nanocrystalline Ni-doped α-Fe2O3 powders were prepared by mechanical alloying, and characterized by X-ray diffraction and a vibrating sample magnetometer. Batch-mode experiments were realized to determine the adsorption equilibrium, kinetics, and thermodynamic parameters of toxic heavy metal ions by Ni (15 wt.%)-doped α-Fe2O3. The adsorption isotherms data were found to be in good agreement with the Langmuir model. The adsorption capacity of Cd(II) ion reached a maximum value of about 90.91 mg g(-1) at 328 K and pH 7. The adsorption process kinetics was found to comply with pseudo-second-order rate law. Thermodynamic parameters related to the adsorption reaction, free energy change, enthalpy change and entropy change, were evaluated. The found values of free energy and enthalpy revealed a spontaneous endothermic adsorption-process. Moreover, the positive entropy suggests an increase of randomness during the process of heavy metal removal at the adsorbent-solution interface.

Transport properties and Stokes-Einstein relation in Al-rich liquid alloys

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

Jakse, N.; Pasturel, A.

We use ab initio molecular dynamics simulations to study the transport properties and the validity of the Stokes-Einstein relation in Al-rich liquid alloys with Ni, Cu, and Zn as alloying elements. First, we show that the composition and temperature dependence of their transport properties present different behaviors, which can be related to their local structural ordering. Then, we evidence that the competition between the local icosahedral ordering and the local chemical ordering may cause the breakdown of the Stokes–Einstein relation even in the liquid phase. We demonstrate that this breakdown can be captured by entropy-scaling relationships developed by Rosenfeld andmore » using the two-body excess entropy. Our findings provide a unique framework to study the relation between structure, thermodynamics, and dynamics in metallic melts and pave the way towards the explanation of various complex transport properties in metallic melts.« less

Entanglement Entropy across the Superfluid-Insulator Transition: A Signature of Bosonic Criticality.

PubMed

Frérot, Irénée; Roscilde, Tommaso

2016-05-13

We study the entanglement entropy and entanglement spectrum of the paradigmatic Bose-Hubbard model, describing strongly correlated bosons on a lattice. The use of a controlled approximation-the slave-boson approach-allows us to study entanglement in all regimes of the model (and, most importantly, across its superfluid-Mott-insulator transition) at a minimal cost. We find that the area-law scaling of entanglement-verified in all the phases-exhibits a sharp singularity at the transition. The singularity is greatly enhanced when the transition is crossed at fixed, integer filling, due to a richer entanglement spectrum containing an additional gapless mode, which descends from the amplitude (Higgs) mode of the global excitation spectrum-while this mode remains gapped at the generic (commensurate-incommensurate) transition with variable filling. Hence, the entanglement properties contain a unique signature of the two different forms of bosonic criticality exhibited by the Bose-Hubbard model.

Selected Aspects of Markovian and Non-Markovian Quantum Master Equations

NASA Astrophysics Data System (ADS)

Lendi, K.

A few particular marked properties of quantum dynamical equations accounting for general relaxation and dissipation are selected and summarized in brief. Most results derive from the universal concept of complete positivity. The considerations mainly regard genuinely irreversible processes as characterized by a unique asymptotically stationary final state for arbitrary initial conditions. From ordinary Markovian master equations and associated quantum dynamical semigroup time-evolution, derivations of higher order Onsager coefficients and related entropy production are discussed. For general processes including non-faithful states a regularized version of quantum relative entropy is introduced. Further considerations extend to time-dependent infinitesimal generators of time-evolution and to a possible description of propagation of initial states entangled between open system and environment. In the coherence-vector representation of the full non-Markovian equations including entangled initial states, first results are outlined towards identifying mathematical properties of a restricted class of trial integral-kernel functions suited to phenomenological applications.

Transport properties and Stokes-Einstein relation in Al-rich liquid alloys

NASA Astrophysics Data System (ADS)

Jakse, N.; Pasturel, A.

2016-06-01

We use ab initio molecular dynamics simulations to study the transport properties and the validity of the Stokes-Einstein relation in Al-rich liquid alloys with Ni, Cu, and Zn as alloying elements. First, we show that the composition and temperature dependence of their transport properties present different behaviors, which can be related to their local structural ordering. Then, we evidence that the competition between the local icosahedral ordering and the local chemical ordering may cause the breakdown of the Stokes-Einstein relation even in the liquid phase. We demonstrate that this breakdown can be captured by entropy-scaling relationships developed by Rosenfeld and using the two-body excess entropy. Our findings provide a unique framework to study the relation between structure, thermodynamics, and dynamics in metallic melts and pave the way towards the explanation of various complex transport properties in metallic melts.

Engineering the entropy-driven free-energy landscape of a dynamic nanoporous protein assembly.

PubMed

Alberstein, Robert; Suzuki, Yuta; Paesani, Francesco; Tezcan, F Akif

2018-04-30

De novo design and construction of stimuli-responsive protein assemblies that predictably switch between discrete conformational states remains an essential but highly challenging goal in biomolecular design. We previously reported synthetic, two-dimensional protein lattices self-assembled via disulfide bonding interactions, which endows them with a unique capacity to undergo coherent conformational changes without losing crystalline order. Here, we carried out all-atom molecular dynamics simulations to map the free-energy landscape of these lattices, validated this landscape through extensive structural characterization by electron microscopy and established that it is predominantly governed by solvent reorganization entropy. Subsequent redesign of the protein surface with conditionally repulsive electrostatic interactions enabled us to predictably perturb the free-energy landscape and obtain a new protein lattice whose conformational dynamics can be chemically and mechanically toggled between three different states with varying porosities and molecular densities.

Lepton asymmetry, neutrino spectral distortions, and big bang nucleosynthesis

DOE PAGES

Grohs, E.; Fuller, George M.; Kishimoto, C. T.; ...

2017-03-03

In this paper, we calculate Boltzmann neutrino energy transport with self-consistently coupled nuclear reactions through the weak-decoupling-nucleosynthesis epoch in an early universe with significant lepton numbers. We find that the presence of lepton asymmetry enhances processes which give rise to nonthermal neutrino spectral distortions. Our results reveal how asymmetries in energy and entropy density uniquely evolve for different transport processes and neutrino flavors. The enhanced distortions in the neutrino spectra alter the expected big bang nucleosynthesis light element abundance yields relative to those in the standard Fermi-Dirac neutrino distribution cases. These yields, sensitive to the shapes of the neutrino energymore » spectra, are also sensitive to the phasing of the growth of distortions and entropy flow with time/scale factor. Finally, we analyze these issues and speculate on new sensitivity limits of deuterium and helium to lepton number.« less

Lepton asymmetry, neutrino spectral distortions, and big bang nucleosynthesis

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

Grohs, E.; Fuller, George M.; Kishimoto, C. T.

In this paper, we calculate Boltzmann neutrino energy transport with self-consistently coupled nuclear reactions through the weak-decoupling-nucleosynthesis epoch in an early universe with significant lepton numbers. We find that the presence of lepton asymmetry enhances processes which give rise to nonthermal neutrino spectral distortions. Our results reveal how asymmetries in energy and entropy density uniquely evolve for different transport processes and neutrino flavors. The enhanced distortions in the neutrino spectra alter the expected big bang nucleosynthesis light element abundance yields relative to those in the standard Fermi-Dirac neutrino distribution cases. These yields, sensitive to the shapes of the neutrino energymore » spectra, are also sensitive to the phasing of the growth of distortions and entropy flow with time/scale factor. Finally, we analyze these issues and speculate on new sensitivity limits of deuterium and helium to lepton number.« less

Effect of atomic spontaneous decay on entanglement in the generalized Jaynes-Cummings model

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

Hessian, H.A.; Obada, A.-S.F.; Mohamed, A.-B.A.

2010-03-15

Some aspects of the irreversible dynamics of a generalized Jaynes-Cummings model are addressed. By working in the dressed-state representation, it is possible to split the dynamics of the entanglement and coherence. The exact solution of the master equation in the case of a high-Q cavity with atomic decay is found. Effects of the atomic spontaneous decay on the temporal evolution of partial entropies of the atom or the field and the total entropy as a quantitative measure entanglement are elucidated. The degree of entanglement, through the sum of the negative eigenvalues of the partially transposed density matrix and the negativemore » mutual information has been studied and compared with other measures.« less

Chemical complexity induced local structural distortion in NiCoFeMnCr high-entropy alloy

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

Zhang, Fuxiang; Tong, Yang; Jin, Ke

In order to study chemical complexity-induced lattice distortion in high-entropy alloys, the static Debye–Waller (D-W) factor of NiCoFeMnCr solid solution alloy is measured with low temperature neutron diffraction, ambient X-ray diffraction, and total scattering methods. Here, the static atomic displacement parameter of the multi-element component alloy at 0 K is 0.035–0.041 Å, which is obvious larger than that of element Ni (~0 Å). The atomic pair distance between individual atoms in the alloy investigated with extended X-ray absorption fine structure (EXAFS) measurements indicates that Mn has a slightly larger bond distance (~0.4%) with neighbor atoms than that of others.

Chemical complexity induced local structural distortion in NiCoFeMnCr high-entropy alloy

DOE PAGES

Zhang, Fuxiang; Tong, Yang; Jin, Ke; ...

2018-06-16

In order to study chemical complexity-induced lattice distortion in high-entropy alloys, the static Debye–Waller (D-W) factor of NiCoFeMnCr solid solution alloy is measured with low temperature neutron diffraction, ambient X-ray diffraction, and total scattering methods. Here, the static atomic displacement parameter of the multi-element component alloy at 0 K is 0.035–0.041 Å, which is obvious larger than that of element Ni (~0 Å). The atomic pair distance between individual atoms in the alloy investigated with extended X-ray absorption fine structure (EXAFS) measurements indicates that Mn has a slightly larger bond distance (~0.4%) with neighbor atoms than that of others.

Impact of aluminum doping on the thermo-physical properties of refractory medium-entropy alloys

NASA Astrophysics Data System (ADS)

Tian, Fuyang; Wang, Yang; Vitos, Levente

2017-01-01

We investigate the elastic moduli, ideal tensile strength, and thermodynamic properties of TiVNb and AlTiVNb refractory medium-entropy alloys (HEAs) by using ab initio alloy theories: the coherent potential approximation (CPA), the special quasi-random supercell (SQS), and a 432-atom supercell (SC). We find that with increasing number of alloy components, the SQS elastic constants become sensitive to the supercell size. The predicted elastic moduli are consistent with the available experiments. Aluminum doping decreases the stability of the body centered cubic phase. The ideal tensile strength calculation indicates that adding equiatomic Al to TiVNb random solid solution increases the intrinsic strength (ideal strain increase from 9.6% to 11.8%) and decreases the intrinsic strength (from 9.6 to 5.7 GPa). Based on the equation of states calculated by the CPA and SC methods, the thermodynamic properties obtained by the two ab initio methods are assessed. The L21 AlTiVNb (Ti-Al-V-Nb) alloy is predicted to be thermodynamically and dynamically stable with respect to the solid solution.

Simulations of dissociation constants in low pressure supercritical water

NASA Astrophysics Data System (ADS)

Halstead, S. J.; An, P.; Zhang, S.

2014-09-01

This article reports molecular dynamics simulations of the dissociation of hydrochloric acid and sodium hydroxide in water from ambient to supercritical temperatures at a fixed pressure of 250 atm. Corrosion of reaction vessels is known to be a serious problem of supercritical water, and acid/base dissociation can be a significant contributing factor to this. The SPC/e model was used in conjunction with solute models determined from density functional calculations and OPLSAA Lennard-Jones parameters. Radial distribution functions were calculated, and these show a significant increase in solute-solvent ordering upon forming the product ions at all temperatures. For both dissociations, rapidly decreasing entropy of reaction was found to be the controlling thermodynamic factor, and this is thought to arise due to the ions produced from dissociation maintaining a relatively high density and ordered solvation shell compared to the reactants. The change in entropy of reaction reaches a minimum at the critical temperature. The values of pKa and pKb were calculated and both increased with temperature, in qualitative agreement with other work, until a maximum value at 748 K, after which there was a slight decrease.

Solubility behavior of lamivudine crystal forms in recrystallization solvents.

PubMed

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

1996-02-01

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

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

PubMed

Roushangar, Kiyoumars; Alizadeh, Farhad; Adamowski, Jan

2018-08-01

Understanding precipitation on a regional basis is an important component of water resources planning and management. The present study outlines a methodology based on continuous wavelet transform (CWT) and multiscale entropy (CWME), combined with self-organizing map (SOM) and k-means clustering techniques, to measure and analyze the complexity of precipitation. Historical monthly precipitation data from 1960 to 2010 at 31 rain gauges across Iran were preprocessed by CWT. The multi-resolution CWT approach segregated the major features of the original precipitation series by unfolding the structure of the time series which was often ambiguous. The entropy concept was then applied to components obtained from CWT to measure dispersion, uncertainty, disorder, and diversification of subcomponents. Based on different validity indices, k-means clustering captured homogenous areas more accurately, and additional analysis was performed based on the outcome of this approach. The 31 rain gauges in this study were clustered into 6 groups, each one having a unique CWME pattern across different time scales. The results of clustering showed that hydrologic similarity (multiscale variation of precipitation) was not based on geographic contiguity. According to the pattern of entropy across the scales, each cluster was assigned an entropy signature that provided an estimation of the entropy pattern of precipitation data in each cluster. Based on the pattern of mean CWME for each cluster, a characteristic signature was assigned, which provided an estimation of the CWME of a cluster across scales of 1-2, 3-8, and 9-13 months relative to other stations. The validity of the homogeneous clusters demonstrated the usefulness of the proposed approach to regionalize precipitation. Further analysis based on wavelet coherence (WTC) was performed by selecting central rain gauges in each cluster and analyzing against temperature, wind, Multivariate ENSO index (MEI), and East Atlantic (EA) and North Atlantic Oscillation (NAO), indeces. The results revealed that all climatic features except NAO influenced precipitation in Iran during the 1960-2010 period. Copyright © 2018 Elsevier Inc. All rights reserved.

Investigations of student understanding of entropy and of mixed second-order partial derivatives in upper-level thermodynamics

NASA Astrophysics Data System (ADS)

Bucy, Brandon R.

While much of physics education research (PER) has traditionally been conducted in introductory undergraduate courses, researchers have begun to study student understanding of physics concepts at the upper-level. In this dissertation, we describe investigations conducted in advanced undergraduate thermodynamics courses. We present and discuss results pertaining to student understanding of two topics: entropy and the role of mixed second-order partial derivatives in thermodynamics. Our investigations into student understanding of entropy consisted of an analysis of written student responses to researcher-designed diagnostic questions. Data gathered in clinical interviews is employed to illustrate and extend results gathered from written responses. The question sets provided students with several ideal gas processes, and asked students to determine and compare the entropy changes of these processes. We administered the question sets to students from six distinct populations, including students enrolled in classical thermodynamics, statistical mechanics, thermal physics, physical chemistry, and chemical engineering courses, as well as a sample of physics graduate students. Data was gathered both before and after instruction in several samples. Several noteworthy features of student reasoning are identified and discussed. These features include student ideas about entropy prior to instruction, as well as specific difficulties and other aspects of student reasoning evident after instruction. As an example, students from various populations tended to emphasize either the thermodynamic or the statistical definition of entropy. Both approaches present students with a unique set of benefits as well as challenges. We additionally studied student understanding of partial derivatives in a thermodynamics context. We identified specific difficulties related to the mixed second partial derivatives of a thermodynamic state function, based on an analysis of student responses to homework and exam problems. Students tended to set these partial derivatives identically equal to zero. Students also displayed difficulties in relating the physical description of a material property to a corresponding mathematical statement involving partial derivatives. We describe the development of a guided-inquiry tutorial activity designed to address these specific difficulties. This tutorial focused on the graphical interpretation of partial derivatives. Preliminary results suggest that the tutorial was effective in addressing several student difficulties related to partial derivatives.

Thermal activation mechanisms and Labusch-type strengthening analysis for a family of high-entropy and equiatomic solid-solution alloys

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

Wu, Zhenggang; Gao, Yanfei; Bei, Hongbin

To understand the underlying strengthening mechanisms, thermal activation processes are investigated from stress-strain measurements with varying temperatures and strain rates for a family of equiatomic quinary, quaternary, ternary, and binary, face-center-cubic-structured, single phase solid-solution alloys, which are all subsystems of the FeNiCoCrMn high-entropy alloy. Our analysis suggests that the Labusch-type solution strengthening mechanism, rather than the lattice friction (or lattice resistance), governs the deformation behavior in equiatomic alloys. First, upon excluding the Hall-Petch effects, the activation volumes for these alloys are found to range from 10 to 1000 times the cubic power of Burgers vector, which are much larger thanmore » that required for kink pairs (i.e., the thermal activation process for the lattice resistance mechanism in body-center-cubic-structured metals). Second, the Labusch-type analysis for an N-element alloy is conducted by treating M-elements (M < N) as an effective medium and summing the strengthening contributions from the rest of N-M elements as individual solute species. For all equiatomic alloys investigated, a qualitative agreement exists between the measured strengthening effect and the Labusch strengthening factor from arbitrary M to N elements based on the lattice and modulus mismatches. Furthermore, the Labusch strengthening factor provides a practical critique to understand and design such compositionally complex but structurally simple alloys.« less

Thermal activation mechanisms and Labusch-type strengthening analysis for a family of high-entropy and equiatomic solid-solution alloys

DOE PAGES

Wu, Zhenggang; Gao, Yanfei; Bei, Hongbin

2016-11-01

To understand the underlying strengthening mechanisms, thermal activation processes are investigated from stress-strain measurements with varying temperatures and strain rates for a family of equiatomic quinary, quaternary, ternary, and binary, face-center-cubic-structured, single phase solid-solution alloys, which are all subsystems of the FeNiCoCrMn high-entropy alloy. Our analysis suggests that the Labusch-type solution strengthening mechanism, rather than the lattice friction (or lattice resistance), governs the deformation behavior in equiatomic alloys. First, upon excluding the Hall-Petch effects, the activation volumes for these alloys are found to range from 10 to 1000 times the cubic power of Burgers vector, which are much larger thanmore » that required for kink pairs (i.e., the thermal activation process for the lattice resistance mechanism in body-center-cubic-structured metals). Second, the Labusch-type analysis for an N-element alloy is conducted by treating M-elements (M < N) as an effective medium and summing the strengthening contributions from the rest of N-M elements as individual solute species. For all equiatomic alloys investigated, a qualitative agreement exists between the measured strengthening effect and the Labusch strengthening factor from arbitrary M to N elements based on the lattice and modulus mismatches. Furthermore, the Labusch strengthening factor provides a practical critique to understand and design such compositionally complex but structurally simple alloys.« less

On the Five-Moment Hamburger Maximum Entropy Reconstruction

NASA Astrophysics Data System (ADS)

Summy, D. P.; Pullin, D. I.

2018-05-01

We consider the Maximum Entropy Reconstruction (MER) as a solution to the five-moment truncated Hamburger moment problem in one dimension. In the case of five monomial moment constraints, the probability density function (PDF) of the MER takes the form of the exponential of a quartic polynomial. This implies a possible bimodal structure in regions of moment space. An analytical model is developed for the MER PDF applicable near a known singular line in a centered, two-component, third- and fourth-order moment (μ _3 , μ _4 ) space, consistent with the general problem of five moments. The model consists of the superposition of a perturbed, centered Gaussian PDF and a small-amplitude packet of PDF-density, called the outlying moment packet (OMP), sitting far from the mean. Asymptotic solutions are obtained which predict the shape of the perturbed Gaussian and both the amplitude and position on the real line of the OMP. The asymptotic solutions show that the presence of the OMP gives rise to an MER solution that is singular along a line in (μ _3 , μ _4 ) space emanating from, but not including, the point representing a standard normal distribution, or thermodynamic equilibrium. We use this analysis of the OMP to develop a numerical regularization of the MER, creating a procedure we call the Hybrid MER (HMER). Compared with the MER, the HMER is a significant improvement in terms of robustness and efficiency while preserving accuracy in its prediction of other important distribution features, such as higher order moments.

Magnetorheological rotational flow with viscous dissipation

NASA Astrophysics Data System (ADS)

Ashrafi, Nariman

2017-11-01

Effects of a magnetic field and fluid nonlinearity are investigated for the rotational flow of the Carreau-type fluid while viscous dissipation is taken into account. The governing motion and energy balance equations are coupled, adding complexity to the already highly correlated set of differential equations. The numerical solution is obtained for the narrow-gap limit and steady-state base flow. Magnetic field effect on local entropy generation due to steady two-dimensional laminar forced convection flow was investigated. This study was focused on the entropy generation characteristics and its dependency on various dimensionless parameters. The effects of the Hartmann number, the Brinkman number, and the Deborah number on the stability of the flow were investigated. The introduction of the magnetic field induces a resistive force acting in the opposite direction of the flow, thus causing its deceleration. Moreover, the study shows that the presence of magnetic field tends to slow down the fluid motion. It, however, increases the fluid temperature. Moreover, the total entropy generation number decreases as the Hartmann number and fluid elasticity increase and increases with increasing Brinkman number.

Computational investigation of enthalpy-entropy compensation in complexation of glycoconjugated bile salts with β-cyclodextrin and analogs.

PubMed

Tidemand, Kasper D; Schönbeck, Christian; Holm, René; Westh, Peter; Peters, Günther H

2014-09-18

The inclusion complexes of glycoconjugated bile salts with β-cyclodextrin (β-CD) and 2-hydroxypropyl-β-cyclodextrins (HP-β-CD) in aqueous solution were investigated by molecular dynamics simulations to provide a molecular explanation of the experimentally observed destabilizing effect of the HP substituents. Good agreement with experimental data was found with respect to penetration depths of CDs. An increased degree of HP substitution (DS) resulted in an increased probability of blocking the cavity opening, thereby hindering the bile salt from entering CD. Further, the residence time of water molecules in the cavity increased with the DS. Release of water from the cavity resulted in a positive enthalpy change, which correlates qualitatively with the experimentally determined increase in complexation enthalpy and contributes to the enthalpy-entropy compensation. The positive change in complexation entropy with DS was not able to compensate for this unfavorable change in enthalpy induced by the HP substituents, resulting in a destabilizing effect. This was found to originate from fixation of the HP substituents and decreased free rotation of the bile salts within the CD cavities.

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

PubMed

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

2015-06-07

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

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

PubMed

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

2010-08-07

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

Unresolved Problems by Shock Capturing: Taming the Overheating Problem

NASA Technical Reports Server (NTRS)

Liou, Meng-Sing

2012-01-01

The overheating problem, first observed by von Neumann [1] and later studied extensively by Noh [2] using both Eulerian and Lagrangian formulations, remains to be one of the unsolved problems by shock capturing. It is historically well known to occur when a flow is under compression, such as when a shock wave hits and reflects from a wall or when two streams collides with each other. The overheating phenomenon is also found numerically in a smooth flow undergoing rarefaction created by two streams receding from each other. This is in contrary to one s intuition expecting a decrease in internal energy. The excessive amount in the temperature increase does not reduce by refining the mesh size or increasing the order of accuracy. This study finds that the overheating in the receding flow correlates with the entropy generation. By requiring entropy preservation, the overheating is eliminated and the solution is grid convergent. The shock-capturing scheme, as being practiced today, gives rise to the entropy generation, which in turn causes the overheating. This assertion stands up to the convergence test.

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

On the Black-Scholes European Option Pricing Model Robustness and Generality

NASA Astrophysics Data System (ADS)

Takada, Hellinton Hatsuo; de Oliveira Siqueira, José

2008-11-01

The common presentation of the widely known and accepted Black-Scholes European option pricing model explicitly imposes some restrictions such as the geometric Brownian motion assumption for the underlying stock price. In this paper, these usual restrictions are relaxed using maximum entropy principle of information theory, Pearson's distribution system, market frictionless and risk-neutrality theories to the calculation of a unique risk-neutral probability measure calibrated with market parameters.

Efficient algorithms and implementations of entropy-based moment closures for rarefied gases

NASA Astrophysics Data System (ADS)

Schaerer, Roman Pascal; Bansal, Pratyuksh; Torrilhon, Manuel

2017-07-01

We present efficient algorithms and implementations of the 35-moment system equipped with the maximum-entropy closure in the context of rarefied gases. While closures based on the principle of entropy maximization have been shown to yield very promising results for moderately rarefied gas flows, the computational cost of these closures is in general much higher than for closure theories with explicit closed-form expressions of the closing fluxes, such as Grad's classical closure. Following a similar approach as Garrett et al. (2015) [13], we investigate efficient implementations of the computationally expensive numerical quadrature method used for the moment evaluations of the maximum-entropy distribution by exploiting its inherent fine-grained parallelism with the parallelism offered by multi-core processors and graphics cards. We show that using a single graphics card as an accelerator allows speed-ups of two orders of magnitude when compared to a serial CPU implementation. To accelerate the time-to-solution for steady-state problems, we propose a new semi-implicit time discretization scheme. The resulting nonlinear system of equations is solved with a Newton type method in the Lagrange multipliers of the dual optimization problem in order to reduce the computational cost. Additionally, fully explicit time-stepping schemes of first and second order accuracy are presented. We investigate the accuracy and efficiency of the numerical schemes for several numerical test cases, including a steady-state shock-structure problem.

Thermodynamics of cosolvent action: phenacetin, salicylic acid and probenecid.

PubMed

Peña, M A; Escalera, B; Reíllo, A; Sánchez, A B; Bustamante, P

2009-03-01

The solubility of phenacetin, salicylic acid, and probenecid in ethanol-water and ethanol-ethyl acetate mixtures at several temperatures (15-40 degrees C) was measured. The solubility profiles are related to medium polarity changes. The apparent thermodynamic magnitudes and enthalpy-entropy relationships are related to the cosolvent action. Salicylic acid and probenecid show a single peak against the solubility parameter delta(1) of both solvent mixtures, at 40% (delta(1) = 21.70 MPa(1/2)) and 30% (delta(1) = 20.91 MPa(1/2)) ethanol in ethyl acetate, respectively. Phenacetin displays two peaks at 60% ethanol in ethyl acetate (23.30 MPa(1/2)) and 90% ethanol in water (delta(1) = 28.64 MPa(1/2)). The apparent enthalpies of solution display a maximum at 30% (phenacetin and salicylic acid) and 40% (probenecid) ethanol in water, respectively. Two different mechanisms, entropy at low ethanol ratios, and enthalpy at high ethanol ratios control the solubility enhancement in the aqueous mixture. In the nonaqueous mixture (ethanol-ethyl acetate) enthalpy is the driving force throughout the whole solvent composition for salicylic acid and phenacetin. For probenecid, the dominant mechanism shifts from entropy to enthalpy as the ethanol in ethyl acetate concentration increases. The enthalpy-entropy compensation plots corroborate the different mechanisms involved in the solubility enhancement by cosolvents. (c) 2008 Wiley-Liss, Inc. and the American Pharmacists Association

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.

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.

Solid/liquid interfacial free energies in binary systems

NASA Technical Reports Server (NTRS)

Nason, D.; Tiller, W. A.

1973-01-01

Description of a semiquantitative technique for predicting the segregation characteristics of smooth interfaces between binary solid and liquid solutions in terms of readily available thermodynamic parameters of the bulk solutions. A lattice-liquid interfacial model and a pair-bonded regular solution model are employed in the treatment with an accommodation for liquid interfacial entropy. The method is used to calculate the interfacial segregation and the free energy of segregation for solid-liquid interfaces between binary solutions for the (111) boundary of fcc crystals. The zone of compositional transition across the interface is shown to be on the order of a few atomic layers in width, being moderately narrower for ideal solutions. The free energy of the segregated interface depends primarily upon the solid composition and the heats of fusion of the component atoms, the composition difference of the solutions, and the difference of the heats of mixing of the solutions.

The thermodynamic characteristics of solution of L-α-histidine and L-α-phenylalanine in water at 273 373 K

NASA Astrophysics Data System (ADS)

Kustov, A. V.; Korolev, V. P.

2008-11-01

The solubility of L-phenylalanine and L-histidine in water at 298.15 and 318.15 K and the heat effects of solution of the amino acids at 328.15 K were determined. These results and the data obtained earlier were used to calculate all the standard thermodynamic functions of solution of the amino acids and the solubilities of L-phenylalanine and L-histidine over the temperature range 273 373 K. The selection of the form of the Δsol H o = f( T) dependence had a negligible effect on the free energies of solution and solubilities of the amino acids. This selection primarily influenced the entropy and heat capacity characteristics of the process.

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

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

Thermodynamics of the sorption of water-soluble vitamins in reverse-phase high performance liquid chromatography

NASA Astrophysics Data System (ADS)

Chirkin, V. A.; Karpov, S. I.; Selemenev, V. F.

2012-12-01

The thermodynamics of the sorption of certain water-soluble vitamins on a C18 reverse phase from water-acetonitrile solutions of different compositions is studied. The thermodynamic characteristics of the investigated chromatographic systems are calculated. The dependences of standard molar enthalpy and changes in entropy when the sorbate transfers from the bulk solution to the surface layer on the concentration of the organic component in the mobile phase are analyzed. The boundaries for applying the main retention models describing the sorption of the investigated compounds are discussed.

Irreversibility and entropy production in transport phenomena, IV: Symmetry, integrated intermediate processes and separated variational principles for multi-currents

NASA Astrophysics Data System (ADS)

Suzuki, Masuo

2013-10-01

The mechanism of entropy production in transport phenomena is discussed again by emphasizing the role of symmetry of non-equilibrium states and also by reformulating Einstein’s theory of Brownian motion to derive entropy production from it. This yields conceptual reviews of the previous papers [M. Suzuki, Physica A 390 (2011) 1904; 391 (2012) 1074; 392 (2013) 314]. Separated variational principles of steady states for multi external fields {Xi} and induced currents {Ji} are proposed by extending the principle of minimum integrated entropy production found by the present author for a single external field. The basic strategy of our theory on steady states is to take in all the intermediate processes from the equilibrium state to the final possible steady states in order to study the irreversible physics even in the steady states. As an application of this principle, Gransdorff-Prigogine’s evolution criterion inequality (or stability condition) dXP≡∫dr∑iJidXi≤0 is derived in the stronger form dQi≡∫drJidXi≤0 for individual force Xi and current Ji even in nonlinear responses which depend on all the external forces {Xk} nonlinearly. This is called “separated evolution criterion”. Some explicit demonstrations of the present general theory to simple electric circuits with multi external fields are given in order to clarify the physical essence of our new theory and to realize the condition of its validity concerning the existence of the solutions of the simultaneous equations obtained by the separated variational principles. It is also instructive to compare the two results obtained by the new variational theory and by the old scheme based on the instantaneous entropy production. This seems to be suggestive even to the energy problem in the world.

Combining Experiments and Simulations Using the Maximum Entropy Principle

PubMed Central

Boomsma, Wouter; Ferkinghoff-Borg, Jesper; Lindorff-Larsen, Kresten

2014-01-01

A key component of computational biology is to compare the results of computer modelling with experimental measurements. Despite substantial progress in the models and algorithms used in many areas of computational biology, such comparisons sometimes reveal that the computations are not in quantitative agreement with experimental data. The principle of maximum entropy is a general procedure for constructing probability distributions in the light of new data, making it a natural tool in cases when an initial model provides results that are at odds with experiments. The number of maximum entropy applications in our field has grown steadily in recent years, in areas as diverse as sequence analysis, structural modelling, and neurobiology. In this Perspectives article, we give a broad introduction to the method, in an attempt to encourage its further adoption. The general procedure is explained in the context of a simple example, after which we proceed with a real-world application in the field of molecular simulations, where the maximum entropy procedure has recently provided new insight. Given the limited accuracy of force fields, macromolecular simulations sometimes produce results that are at not in complete and quantitative accordance with experiments. A common solution to this problem is to explicitly ensure agreement between the two by perturbing the potential energy function towards the experimental data. So far, a general consensus for how such perturbations should be implemented has been lacking. Three very recent papers have explored this problem using the maximum entropy approach, providing both new theoretical and practical insights to the problem. We highlight each of these contributions in turn and conclude with a discussion on remaining challenges. PMID:24586124

Entropy, recycling and macroeconomics of water resources

NASA Astrophysics Data System (ADS)

Karakatsanis, Georgios; Mamassis, Nikos; Koutsoyiannis, Demetris

2014-05-01

We propose a macroeconomic model for water quantity and quality supply multipliers derived by water recycling (Karakatsanis et al. 2013). Macroeconomic models that incorporate natural resource conservation have become increasingly important (European Commission et al. 2012). In addition, as an estimated 80% of globally used freshwater is not reused (United Nations 2012), under increasing population trends, water recycling becomes a solution of high priority. Recycling of water resources creates two major conservation effects: (1) conservation of water in reservoirs and aquifers and (2) conservation of ecosystem carrying capacity due to wastewater flux reduction. Statistical distribution properties of the recycling efficiencies -on both water quantity and quality- for each sector are of vital economic importance. Uncertainty and complexity of water reuse in sectors are statistically quantified by entropy. High entropy of recycling efficiency values signifies greater efficiency dispersion; which -in turn- may indicate the need for additional infrastructure for the statistical distribution's both shifting and concentration towards higher efficiencies that lead to higher supply multipliers. Keywords: Entropy, water recycling, water supply multipliers, conservation, recycling efficiencies, macroeconomics References 1. European Commission (EC), Food and Agriculture Organization (FAO), International Monetary Fund (IMF), Organization of Economic Cooperation and Development (OECD), United Nations (UN) and World Bank (2012), System of Environmental and Economic Accounting (SEEA) Central Framework (White cover publication), United Nations Statistics Division 2. Karakatsanis, G., N. Mamassis, D. Koutsoyiannis and A. Efstratiades (2013), Entropy and reliability of water use via a statistical approach of scarcity, 5th EGU Leonardo Conference - Hydrofractals 2013 - STAHY '13, Kos Island, Greece, European Geosciences Union, International Association of Hydrological Sciences, International Union of Geodesy and Geophysics 3. United Nations (UN) (2012), World Water Development Report 4, UNESCO Publishing

Duality based direct resolution of unique profiles using zero concentration region information.

PubMed

Tavakkoli, Elnaz; Rajkó, Róbert; Abdollahi, Hamid

2018-07-01

Self Modeling Curve Resolution (SMCR) is a class of techniques concerned with estimating pure profiles underlying a set of measurements on chemical systems. In general, the estimated profiles are ambiguous (non-unique) except if some special conditions fulfilled. Implementing the adequate information can reduce the so-called rotational ambiguity effectively, and in the most desirable cases lead to the unique solution. Therefore, studies on circumstances resulting in unique solution are of particular importance. The conditions of unique solution can particularly be studied based on duality principle. In bilinear chemical (e.g., spectroscopic) data matrix, there is a natural duality between its row and column vector spaces using minimal constraints (non-negativity of concentrations and absorbances). In this article, the conditions of the unique solution according to duality concept and using zero concentration region information is intended to show. A simulated dataset of three components and an experimental system with synthetic mixtures containing three amino acids tyrosine, phenylalanine and tryptophan are analyzed. It is shown that in the presence of sufficient information, the reliable unique solution is obtained that is valuable in analytical qualification and for quantitative verification analysis. Copyright © 2018 Elsevier B.V. All rights reserved.

Polymer Inverse Temperature-Dependent Solubility: A Visual Demonstration of the Importance of "T[Delta]S" in the Gibbs Equation

ERIC Educational Resources Information Center

Bergbreiter, David E.; Mijalis, Alexander J.; Fu, Hui

2012-01-01

Reversible polymer dehydration and precipitation from water due to the unfavorable entropy of hydration is examined using a melting-point apparatus. The thermoresponsive lower critical solution temperature (LCST) behavior of poly(N-isopropylacrylamide) (PNIPAM) is responsible for these effects. An experiment is described that allows students to…

Laplace transform analysis of a multiplicative asset transfer model

NASA Astrophysics Data System (ADS)

Sokolov, Andrey; Melatos, Andrew; Kieu, Tien

2010-07-01

We analyze a simple asset transfer model in which the transfer amount is a fixed fraction f of the giver’s wealth. The model is analyzed in a new way by Laplace transforming the master equation, solving it analytically and numerically for the steady-state distribution, and exploring the solutions for various values of f∈(0,1). The Laplace transform analysis is superior to agent-based simulations as it does not depend on the number of agents, enabling us to study entropy and inequality in regimes that are costly to address with simulations. We demonstrate that Boltzmann entropy is not a suitable (e.g. non-monotonic) measure of disorder in a multiplicative asset transfer system and suggest an asymmetric stochastic process that is equivalent to the asset transfer model.

Direct measurement of a nonequilibrium system entropy using a feedback trap

NASA Astrophysics Data System (ADS)

Gavrilov, Momčilo; Bechhoefer, John

2017-08-01

Feedback traps are tools for trapping single charged objects in solution. They periodically measure an object's position and apply a feedback force to counteract Brownian motion. The feedback force can be calculated as a gradient of a potential function, effectively creating a "virtual potential." Its flexibility regarding the choice of form of the potential gives an opportunity to explore various fundamental questions in stochastic thermodynamics. Here, we review the theory behind feedback traps and apply it to measuring the average work required to erase a fraction of a bit of information. The results agree with predictions based on the nonequilibrium system entropy. With this example, we also show how a feedback trap can easily implement the complex erasure protocols required to reach ultimate thermodynamic limits.

Effect of atomic size on undercoolability of binary solid solution alloy liquids with Zr, Ti, and Hf using electrostatic levitation

NASA Astrophysics Data System (ADS)

Jeon, S.; Kang, D.-H.; Lee, Y. H.; Lee, S.; Lee, G. W.

2016-11-01

We investigate the relationship between the excess volume and undercoolability of Zr-Ti and Zr-Hf alloy liquids by using electrostatic levitation. Unlike in the case of Zr-Hf alloy liquids in which sizes of the constituent atoms are matched, a remarkable increase of undercoolability and negative excess volumes are observed in Zr-Ti alloy liquids as a function of their compositional ratios. In this work, size mismatch entropies for the liquids were obtained by calculating their hard sphere diameters, number densities, and packing fractions. We also show that the size mismatch entropy, which arises from the differences in atomic sizes of the constituent elements, plays an important role in determining the stabilities of metallic liquids.

Ta-Nb-Mo-W refractory high-entropy alloys: Anomalous ordering behavior and its intriguing electronic origin

DOE PAGES

Singh, Prashant; Smirnov, A. V.; Johnson, Duane D.

2018-05-31

From electronic-structure-based thermodynamic linear response, we establish chemical ordering behavior in complex solid solutions versus how Gibbs' space is traversed—applying it on prototype refractory A2 Ta-Nb-Mo-W high-entropy alloys. Near ideal stoichiometry, this alloy has anomalous, intricate chemical ordering tendencies, with long-ranged chemical interactions that produce competing short-range order (SRO) with a crossover to spinodal segregation. This atypical SRO arises from canonical band behavior that, with alloying, creates features near the Fermi surface (well defined even with disorder) that change to simple commensurate SRO with (un)filling of these states. In conclusion, our results reveal how complexity and competing electronic effects controlmore » ordering in these alloys.« less

An implementation of the maximum-caliber principle by replica-averaged time-resolved restrained simulations

NASA Astrophysics Data System (ADS)

Capelli, Riccardo; Tiana, Guido; Camilloni, Carlo

2018-05-01

Inferential methods can be used to integrate experimental informations and molecular simulations. The maximum entropy principle provides a framework for using equilibrium experimental data, and it has been shown that replica-averaged simulations, restrained using a static potential, are a practical and powerful implementation of such a principle. Here we show that replica-averaged simulations restrained using a time-dependent potential are equivalent to the principle of maximum caliber, the dynamic version of the principle of maximum entropy, and thus may allow us to integrate time-resolved data in molecular dynamics simulations. We provide an analytical proof of the equivalence as well as a computational validation making use of simple models and synthetic data. Some limitations and possible solutions are also discussed.

Role of Various Entropies in the Black Hole Information Loss Problem

NASA Astrophysics Data System (ADS)

Nieuwenhuizen, Th. M.; Volovich, I. V.

2007-09-01

We discuss the current status of the black hole information loss paradox and propose a plan for its solution based on analogies with solid state physics and the irreversibility problem. In a recent paper Hawking has argued that there is no information loss in black holes in asymptotically AdS spacetimes. We remind that there are several types of information (entropy) in statistical physics - fine grained (microscopic) and coarse grained (macroscopic) ones which behave differently under unitary evolution. We suggest that the coarse grained information of the rest of the Universe is lost while fine grained information is preserved. A possibility to develop in quantum gravity an analogue of the Bogoliubov derivation of the irreversible Boltzmann and Navier - Stokes equations from the reversible mechanical equations is discussed.

Navier-Stokes Entropy Controlled Combustion Instability Analysis for Liquid Propellants

NASA Technical Reports Server (NTRS)

Chung, T. J.; Yoon, W. S.

1990-01-01

Navier-Stokes solutions are used to calculate oscillatory components of pressure, velocity, and density, which in turn provide necessary data to compute energy growth factors to determine combustion instability. It is shown that wave instabilities are associated with changes in entropy and the space and time averages of oscillatory components of pressure, velocity and density, together with the mean flow field in the energy equation. Compressible laminar and turbulent flows and reacting flows with hydrogen/oxygen combustion are considered. The SSME combustion/thrust chamber is used for illustration of the theory. The analysis shows that the increase of mean pressure and disturbances consistently results in the increase of instability. It is shown that adequate combustion instability analysis requires at least third order nonlinearity in energy growth or decay.

Holographic entanglement entropy in imbalanced superconductors

NASA Astrophysics Data System (ADS)

Dutta, Arghya; Modak, Sujoy Kumar

2014-01-01

We study the behavior of holographic entanglement entropy (HEE) for imbalanced holographic superconductors. We employ a numerical approach to consider the robust case of fully back-reacted gravity system. The hairy black hole solution is found by using our numerical scheme. Then it is used to compute the HEE for the superconducting case. The cases we study show that in presence of a mismatch between two chemical potentials, below the critical temperature, superconducting phase has a lower HEE in comparison to the AdS-Reissner-Nordström black hole phase. Interestingly, the effects of chemical imbalance are different in the contexts of black hole and superconducting phases. For black hole, HEE increases with increasing imbalance parameter while it behaves oppositely for the superconducting phase. The implications of these results are discussed.

An implementation of the maximum-caliber principle by replica-averaged time-resolved restrained simulations.

PubMed

Capelli, Riccardo; Tiana, Guido; Camilloni, Carlo

2018-05-14

Inferential methods can be used to integrate experimental informations and molecular simulations. The maximum entropy principle provides a framework for using equilibrium experimental data, and it has been shown that replica-averaged simulations, restrained using a static potential, are a practical and powerful implementation of such a principle. Here we show that replica-averaged simulations restrained using a time-dependent potential are equivalent to the principle of maximum caliber, the dynamic version of the principle of maximum entropy, and thus may allow us to integrate time-resolved data in molecular dynamics simulations. We provide an analytical proof of the equivalence as well as a computational validation making use of simple models and synthetic data. Some limitations and possible solutions are also discussed.

Constructing entanglement wedges for Lifshitz spacetimes with Lifshitz gravity

NASA Astrophysics Data System (ADS)

Cheyne, Jonathan; Mattingly, David

2018-03-01

Holographic relationships between entanglement entropy on the boundary of a spacetime and the area of minimal surfaces in the bulk provide an important entry in the bulk/boundary dictionary. While constructing the necessary causal and entanglement wedges is well understood in asymptotically AdS spacetimes, less is known about the equivalent constructions in spacetimes with different asymptotics. In particular, recent attempts to construct entanglement and causal wedges for asymptotically Lifshitz solutions in relativistic gravitational theories have proven problematic. We note a simple observation, that a Lifshitz bulk theory, specifically a covariant formulation of Hořava-Lifshitz gravity coupled to matter, has causal propagation defined by Lifshitz modes. We use these modes to construct causal and entanglement wedges and compute the geometric entanglement entropy, which in such a construction matches the field theory prescription.

Ta-Nb-Mo-W refractory high-entropy alloys: Anomalous ordering behavior and its intriguing electronic origin

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

Singh, Prashant; Smirnov, A. V.; Johnson, Duane D.

From electronic-structure-based thermodynamic linear response, we establish chemical ordering behavior in complex solid solutions versus how Gibbs' space is traversed—applying it on prototype refractory A2 Ta-Nb-Mo-W high-entropy alloys. Near ideal stoichiometry, this alloy has anomalous, intricate chemical ordering tendencies, with long-ranged chemical interactions that produce competing short-range order (SRO) with a crossover to spinodal segregation. This atypical SRO arises from canonical band behavior that, with alloying, creates features near the Fermi surface (well defined even with disorder) that change to simple commensurate SRO with (un)filling of these states. In conclusion, our results reveal how complexity and competing electronic effects controlmore » ordering in these alloys.« less

Design of Quantum Algorithms Using Physics Tools

DTIC Science & Technology

2014-06-02

invariant spin-1 chain that has a unique highly entangled ground state and exhibits some signatures of critical behavior. The entanglement entropy of one... entangled and found them hard to approximate using the MPS method. In follow on work Shor along with Sergey Bravyi, Libor Caha, Movassagh and Nagaj...They asked how entangled the ground state of a FF quantum spin-s chain with nearest-neighbor interactions can be for small values of s. While FF spin-1

Intrinsic properties and strengthening mechanism of monocrystalline Ni-containing ternary concentrated solid solutions

DOE PAGES

Jin, K.; Gao, Y. F.; Bei, H.

2017-04-07

Ternary single-phase concentrated solid solution alloys (SP-CSAs), so-called "medium entropy alloys", not only possess notable mechanical and physical properties but also form a model system linking the relatively simple binary alloys to the complex high entropy alloys. Our knowledge of their intrinsic properties is vital to understand the material behavior and to prompt future applications. To this end, three model alloys NiCoFe, NiCoCr, and NiFe-20Cr have been selected and grown as single crystals. We measured their elastic constants using an ultrasonic method, and several key materials properties, such as shear modulus, bulk modulus, elastic anisotropy, and Debye temperatures have beenmore » derived. Furthermore, nanoindentation tests have been performed on these three alloys together with Ni, NiCo and NiFe on their (100) surface, to investigate the strengthening mechanisms. NiCoCr has the highest hardness, NiFe, NiCoFe and NiFe-20Cr share a similar hardness that is apparently lower than NiCoCr; NiCo has the lowest hardness in the alloys, which is similar to elemental Ni. The Labusch-type solid solution model has been applied to interpret the nanoindentation data, with two approaches used to calculate the lattice mismatch. Finally, by adopting an interatomic spacing matrix method, the Labusch model can reasonably predict the hardening effects for the whole set of materials.« less

Uniqueness of thermodynamic projector and kinetic basis of molecular individualism

NASA Astrophysics Data System (ADS)

Gorban, Alexander N.; Karlin, Iliya V.

2004-05-01

Three results are presented: First, we solve the problem of persistence of dissipation for reduction of kinetic models. Kinetic equations with thermodynamic Lyapunov functions are studied. Uniqueness of the thermodynamic projector is proven: There exists only one projector which transforms any vector field equipped with the given Lyapunov function into a vector field with the same Lyapunov function for a given anzatz manifold which is not tangent to the Lyapunov function levels. Second, we use the thermodynamic projector for developing the short memory approximation and coarse-graining for general nonlinear dynamic systems. We prove that in this approximation the entropy production increases. ( The theorem about entropy overproduction.) In example, we apply the thermodynamic projector to derive the equations of reduced kinetics for the Fokker-Planck equation. A new class of closures is developed, the kinetic multipeak polyhedra. Distributions of this type are expected in kinetic models with multidimensional instability as universally as the Gaussian distribution appears for stable systems. The number of possible relatively stable states of a nonequilibrium system grows as 2 m, and the number of macroscopic parameters is in order mn, where n is the dimension of configuration space, and m is the number of independent unstable directions in this space. The elaborated class of closures and equations pretends to describe the effects of “molecular individualism”. This is the third result.

Global solutions to physical vacuum problem of non-isentropic viscous gaseous stars and nonlinear asymptotic stability of stationary solutions

NASA Astrophysics Data System (ADS)

Hong, Guangyi; Luo, Tao; Zhu, Changjiang

2018-07-01

This paper is concerned with spherically symmetric motions of non-isentropic viscous gaseous stars with self-gravitation. When the stationary entropy S ‾ (x) is spherically symmetric and satisfies a suitable smallness condition, the existence and properties of the stationary solutions are obtained for 6/5 < γ < 2 with weaker constraints upon S ‾ (x) compared with the one in [26], where γ is the adiabatic exponent. The global existence of strong solutions capturing the physical vacuum singularity that the sound speed is C 1/2 -Hölder continuous across the vacuum boundary to a simplified system for non-isentropic viscous flow with self-gravitation and the nonlinear asymptotic stability of the stationary solution are proved when 4/3 < γ < 2 with the detailed convergence rates, motivated by the results and analysis of the nonlinear asymptotic stability of Lane-Emden solutions for isentropic flows in [29,30].

A New Method to Determine the Half-Life for Penicillin Using Microcalorimeter

NASA Astrophysics Data System (ADS)

Li, Z. X.; Zhao, W. W.

2015-01-01

The dissolution process of penicillin in normal saline and isotonic glucose solution was reported using a microcalorimeter. Both the integral and differential heats of solution were measured. The quantitative relationships between the amount of heat released and the quantity of dissolved penicillin were established. Meanwhile, the kinetics and the half-life of the dissolution processes as well as the enthalpy of solution, the entropy of dissolution, and the free energy of dissolution were determined. The results showed that a change of the solvent from normal saline to isotonic glucose solution had little effect on the half-life of penicillin in the dissolution process, and there was no significant difference between the stabilities of penicillin in isotonic glucose solution and normal saline. Moreover, the dissolution process of penicillin in isotonic glucose solution followed the first-order kinetics. These results could provide a theoretical basis for the clinical applications of penicillin.

Spectrophotometric investigation of the hetero-association of Caffeine and thiazine dye in aqueous solution

NASA Astrophysics Data System (ADS)

Bolotin, P. A.; Baranovsky, S. F.; Evstigneev, M. P.

2006-06-01

The self-association of thiazine dye, Methylene Blue (MB), and its hetero-association with Caffeine (CAF), were studied in aqueous solution by means of spectrophotometry in the visible range of spectrum. Concentration and temperature dependences of molar absorption of the interacting molecules were used to analyse dynamic equilibrium in solution in terms of two-component model of molecular hetero-association. The magnitudes of equilibrium dimerization and hetero-association constants as well as thermodynamic parameters, enthalpy and entropy, were determined. The calculation of the fraction of different types of associates in the mixed solution, containing Methylene Blue and Caffeine, was done. It was concluded that the hetero-association of Methylene Blue and Caffeine molecules results in lower effective concentration of the dye in solution, which may account for the alteration of its biological activity.

Thermodynamic constraints on fluctuation phenomena

NASA Astrophysics Data System (ADS)

Maroney, O. J. E.

2009-12-01

The relationships among reversible Carnot cycles, the absence of perpetual motion machines, and the existence of a nondecreasing globally unique entropy function form the starting point of many textbook presentations of the foundations of thermodynamics. However, the thermal fluctuation phenomena associated with statistical mechanics has been argued to restrict the domain of validity of this basis of the second law of thermodynamics. Here we demonstrate that fluctuation phenomena can be incorporated into the traditional presentation, extending rather than restricting the domain of validity of the phenomenologically motivated second law. Consistency conditions lead to constraints upon the possible spectrum of thermal fluctuations. In a special case this uniquely selects the Gibbs canonical distribution and more generally incorporates the Tsallis distributions. No particular model of microscopic dynamics need be assumed.

Thermodynamic constraints on fluctuation phenomena.

PubMed

Maroney, O J E

2009-12-01

The relationships among reversible Carnot cycles, the absence of perpetual motion machines, and the existence of a nondecreasing globally unique entropy function form the starting point of many textbook presentations of the foundations of thermodynamics. However, the thermal fluctuation phenomena associated with statistical mechanics has been argued to restrict the domain of validity of this basis of the second law of thermodynamics. Here we demonstrate that fluctuation phenomena can be incorporated into the traditional presentation, extending rather than restricting the domain of validity of the phenomenologically motivated second law. Consistency conditions lead to constraints upon the possible spectrum of thermal fluctuations. In a special case this uniquely selects the Gibbs canonical distribution and more generally incorporates the Tsallis distributions. No particular model of microscopic dynamics need be assumed.

Large Black Holes in the Randall-Sundrum II Model

NASA Astrophysics Data System (ADS)

Yaghoobpour Tari, Shima

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

Deceleration of a supersonic flow behind a curved shock wave with isentropic precompression

NASA Technical Reports Server (NTRS)

Dulov, V. G.; Shchepanovskiy, V. A.

1985-01-01

Three-dimensional supersonic flows of an ideal fluid in the neighborhood of bodies formed by being cut out along the streamlines of an axisymmetric flow are investigated. The flow consists of a region of isoentropic compression and a region of vortex flow. An exact solution with variable entropy is used to describe the flow in the vortex region. In the continuous flow region an approximate solution is constructed by expanding the solution in a series in a small parameter. The effect of the shape of the excision and the vorticity of the flow on compression of the jet and and the total pressure loss coefficient is studied.

Large Randall-Sundrum II black holes

NASA Astrophysics Data System (ADS)

Abdolrahimi, Shohreh; Cattoën, Céline; Page, Don N.; Yaghoobpour-Tari, Shima

2013-03-01

Using a novel numerical spectral method, we have constructed an AdS5-CFT4 solution to the Einstein equation with a negative cosmological constant Λ that is asymptotically conformal to the Schwarzschild metric. This method is independent of the Ricci-DeTurck-flow method used by Figueras, Lucietti, and Wiseman. We have perturbed the solution to get large static black hole solutions to the Randall-Sundrum II (RSII) braneworld model. Our solution agrees closely with that of Figueras et al. and also allows us to deduce the new results that to first order in 1 / (- ΛM2), the Hawking temperature and entropy of an RSII static black hole have the same values as the Schwarzschild metric with the same mass, but the horizon area is increased by about 4.7 / (- Λ).

Transonic flow solutions using a composite velocity procedure for potential, Euler and RNS equations

NASA Technical Reports Server (NTRS)

Gordnier, R. E.; Rubin, S. G.

1986-01-01

Solutions for transonic viscous and inviscid flows using a composite velocity procedure are presented. The velocity components of the compressible flow equations are written in terms of a multiplicative composite consisting of a viscous or rotational velocity and an inviscid, irrotational, potential-like function. This provides for an efficient solution procedure that is locally representative of both asymptotic inviscid and boundary layer theories. A modified conservative form of the axial momentum equation that is required to obtain rotational solutions in the inviscid region is presented and a combined conservation/nonconservation form is applied for evaluation of the reduced Navier-Stokes (RNS), Euler and potential equations. A variety of results is presented and the effects of the approximations on entropy production, shock capturing, and viscous interaction are discussed.

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

Mautner, M.M.N.

The ionization energy of ferrocene (Cp{sub 2}Fe) was measured by charge-transfer equilibria as 6.81 {plus minus} 0.07 eV (157.1 {plus minus} 1.6 kcal/mol). The proton affinity was obtained from equilibrium temperature studies as 207 {plus minus} 1 kcal/mol. The protonation of Cp{sub 2}Fe also involves a significant entropy change of +6.3 cal/mol{center dot}K. Deuteration experiments show that, in the protonation of Cp{sub 2}Fe, the incoming proton goes to a sterically unique position and does not exchange with the ring protons. This is consistent with protonation on iron, but ring protonation exclusively in an exo position or an agostic ring-to-iron bridgedmore » structure are also possible. The results suggest that the proton affinity at Fe is greater by at least 5 kcal/mol than for ring protonation. The solvation energies of Cp{sub 2}Fe{sup +} and Cp{sub 2}FeH{sup +} by a CH{sub 3}CN molecule, 11.4 and 12.9 kcal/mol, respectively, are weaker than those of most gas-phase cations, and the attachment energies of dimethyl ether and benzene, <9 kcal/mol, are even weaker. These results support that the weak solution basicity of Cp{sub 2}Fe is due to inefficient ion solvation. The kinetics of proton transfer between Cp{sub 2}Fe and some cyclic compounds is unusually slow, with reaction efficiencies of 0.1-0.01, without significant temperature dependence. These are the first proton-transfer reactions to show such behavior, which may be due to a combination of an energy barrier and steric hindrance. Proton transfer is also observed from (RCN){sub 2}H{sup +} dimer ions to Cp{sub 2}Fe. These reactions may be direct or involve ligand switching, and in several cases either mechanism is endothermic and entropy-driven.« less

A general methodology for population analysis

NASA Astrophysics Data System (ADS)

Lazov, Petar; Lazov, Igor

2014-12-01

For a given population with N - current and M - maximum number of entities, modeled by a Birth-Death Process (BDP) with size M+1, we introduce utilization parameter ρ, ratio of the primary birth and death rates in that BDP, which, physically, determines (equilibrium) macrostates of the population, and information parameter ν, which has an interpretation as population information stiffness. The BDP, modeling the population, is in the state n, n=0,1,…,M, if N=n. In presence of these two key metrics, applying continuity law, equilibrium balance equations concerning the probability distribution pn, n=0,1,…,M, of the quantity N, pn=Prob{N=n}, in equilibrium, and conservation law, and relying on the fundamental concepts population information and population entropy, we develop a general methodology for population analysis; thereto, by definition, population entropy is uncertainty, related to the population. In this approach, what is its essential contribution, the population information consists of three basic parts: elastic (Hooke's) or absorption/emission part, synchronization or inelastic part and null part; the first two parts, which determine uniquely the null part (the null part connects them), are the two basic components of the Information Spectrum of the population. Population entropy, as mean value of population information, follows this division of the information. A given population can function in information elastic, antielastic and inelastic regime. In an information linear population, the synchronization part of the information and entropy is absent. The population size, M+1, is the third key metric in this methodology. Namely, right supposing a population with infinite size, the most of the key quantities and results for populations with finite size, emerged in this methodology, vanish.

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.

Do planets remember how they formed?

NASA Astrophysics Data System (ADS)

Kipping, David

2018-01-01

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

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.

Surveillance versus Reconnaissance: An Entropy Based Model

DTIC Science & Technology

2012-03-22

sensor detection since no new information is received. (Berry, Pontecorvo, & Fogg , Optimal Search, Location and Tracking of Surface Maritime Targets by...by Berry, Pontecorvo and Fogg (Berry, Pontecorvo, & Fogg , July, 2003) facilitates the optimal solutions to dynamically determining the allocation and...region (Berry, Pontecorvo, & Fogg , July, 2003). Phase II: Locate During the locate phase, the objective was to determine the location of the targets

Exact results of 1D traffic cellular automata: The low-density behavior of the Fukui-Ishibashi model

NASA Astrophysics Data System (ADS)

Salcido, Alejandro; Hernández-Zapata, Ernesto; Carreón-Sierra, Susana

2018-03-01

The maximum entropy states of the cellular automata models for traffic flow in a single-lane with no anticipation are presented and discussed. The exact analytical solutions for the low-density behavior of the stochastic Fukui-Ishibashi traffic model were obtained and compared with computer simulations of the model. An excellent agreement was found.

ℓ1-norm and entanglement in screening out braiding from Yang-Baxter equation associated with Z3 parafermion

NASA Astrophysics Data System (ADS)

Yu, Li-Wei; Ge, Mo-Lin

2017-03-01

The relationships between quantum entangled states and braid matrices have been well studied in recent years. However, most of the results are based on qubits. In this paper, we investigate the applications of 2-qutrit entanglement in the braiding associated with Z3 parafermion. The 2-qutrit entangled state | Ψ (θ) >, generated by the action of the localized unitary solution R ˘ (θ) of YBE on 2-qutrit natural basis, achieves its maximal ℓ1-norm and maximal von Neumann entropy simultaneously at θ = π / 3. Meanwhile, at θ = π / 3, the solutions of YBE reduces braid matrices, which implies the role of ℓ1-norm and entropy plays in determining real physical quantities. On the other hand, we give a new realization of 4-anyon topological basis by qutrit entangled states, then the 9 × 9 localized braid representation in 4-qutrit tensor product space (C3) ⊗ 4 is reduced to Jones representation of braiding in the 4-anyon topological basis. Hence, we conclude that the entangled states are powerful tools in analysing the characteristics of braiding and R ˘ -matrix.

Higher spin black holes with soft hair

NASA Astrophysics Data System (ADS)

Grumiller, Daniel; Pérez, Alfredo; Prohazka, Stefan; Tempo, David; Troncoso, Ricardo

2016-10-01

We construct a new set of boundary conditions for higher spin gravity, inspired by a recent "soft Heisenberg hair"-proposal for General Relativity on three-dimensional Anti-de Sitter space. The asymptotic symmetry algebra consists of a set of affine û(1) current algebras. Its associated canonical charges generate higher spin soft hair. We focus first on the spin-3 case and then extend some of our main results to spin- N , many of which resemble the spin-2 results: the generators of the asymptotic W 3 algebra naturally emerge from composite operators of the û(1) charges through a twisted Sugawara construction; our boundary conditions ensure regularity of the Euclidean solutions space independently of the values of the charges; solutions, which we call "higher spin black flowers", are stationary but not necessarily spherically symmetric. Finally, we derive the entropy of higher spin black flowers, and find that for the branch that is continuously connected to the BTZ black hole, it depends only on the affine purely gravitational zero modes. Using our map to W -algebra currents we recover well-known expressions for higher spin entropy. We also address higher spin black flowers in the metric formalism and achieve full consistency with previous results.

Uncertainty vs. Information (Invited)

NASA Astrophysics Data System (ADS)

Nearing, Grey

2017-04-01

Information theory is the branch of logic that describes how rational epistemic states evolve in the presence of empirical data (Knuth, 2005), and any logic of science is incomplete without such a theory. Developing a formal philosophy of science that recognizes this fact results in essentially trivial solutions to several longstanding problems are generally considered intractable, including: • Alleviating the need for any likelihood function or error model. • Derivation of purely logical falsification criteria for hypothesis testing. • Specification of a general quantitative method for process-level model diagnostics. More generally, I make the following arguments: 1. Model evaluation should not proceed by quantifying and/or reducing error or uncertainty, and instead should be approached as a problem of ensuring that our models contain as much information as our experimental data. I propose that the latter is the only question a scientist actually has the ability to ask. 2. Instead of building geophysical models as solutions to differential equations that represent conservation laws, we should build models as maximum entropy distributions constrained by conservation symmetries. This will allow us to derive predictive probabilities directly from first principles. Knuth, K. H. (2005) 'Lattice duality: The origin of probability and entropy', Neurocomputing, 67, pp. 245-274.

Exact Holography of Massive M2-brane Theories and Entanglement Entropy

NASA Astrophysics Data System (ADS)

Jang, Dongmin; Kim, Yoonbai; Kwon, O.-Kab; Tolla, D. D.

2018-01-01

We test the gauge/gravity duality between the N = 6 mass-deformed ABJM theory with Uk(N) × U-k(N) gauge symmetry and the 11-dimensional supergravity on LLM geometries with SO(4)=ℤk × SO(4)=ℤk isometry. Our analysis is based on the evaluation of vacuum expectation values of chiral primary operators from the supersymmetric vacua of mass-deformed ABJM theory and from the implementation of Kaluza-Klein (KK) holography to the LLM geometries. We focus on the chiral primary operator (CPO) with conformal dimension Δ = 1. The non-vanishing vacuum expectation value (vev) implies the breaking of conformal symmetry. In that case, we show that the variation of the holographic entanglement entropy (HEE) from it's value in the CFT, is related to the non-vanishing one-point function due to the relevant deformation as well as the source field. Applying Ryu Takayanagi's HEE conjecture to the 4-dimensional gravity solutions, which are obtained from the KK reduction of the 11-dimensional LLM solutions, we calculate the variation of the HEE. We show how the vev and the value of the source field determine the HEE.

Inhibition of calcite precipitation by natural organic material: Kinetics, mechanism, and thermodynamics

USGS Publications Warehouse

Lin, Y.-P.; Singer, P.C.; Aiken, G.R.

2005-01-01

The inhibition of calcite precipitation by natural organic material (NOM) in solutions seeded with calcite was investigated using a pH-stat system. Experiments were carried out using three NOMs with different physical/chemical properties. For each of the materials, inhibition was found to be more effective at lower carbonate/calcium ratios and lower pH values. The reduction in the precipitation rate could be explained by a Langmuir adsorption model using a conditional equilibrium constant. By identification of the type of site on the NOM molecules that is involved in the adsorption reaction, the "conditional" equilibrium constants obtained at different solution compositions converged to a single "nonconditional" value. The thermodynamic data determined at 25??C and 1 atm suggest that the interaction between NOM molecules and the calcite surface is chemisorptive in nature and that adsorption is an endothermic reaction driven by the entropy change. The greatest degree of inhibition was observed for the NOM with the highest molecular weight and aromatic carbon content. For a given type of NOM, the degree of inhibition of calcite precipitation was dictated by the balance between the enthalpy change and the entropy change of the adsorption reaction. ?? 2005 American Chemical Society.

The Effect of Electronic Structure on the Phases Present in High Entropy Alloys

PubMed Central

Leong, Zhaoyuan; Wróbel, Jan S.; Dudarev, Sergei L.; Goodall, Russell; Todd, Iain; Nguyen-Manh, Duc

2017-01-01

Multicomponent systems, termed High Entropy Alloys (HEAs), with predominantly single solid solution phases are a current area of focus in alloy development. Although different empirical rules have been introduced to understand phase formation and determine what the dominant phases may be in these systems, experimental investigation has revealed that in many cases their structure is not a single solid solution phase, and that the rules may not accurately distinguish the stability of the phase boundaries. Here, a combined modelling and experimental approach that looks into the electronic structure is proposed to improve accuracy of the predictions of the majority phase. To do this, the Rigid Band model is generalised for magnetic systems in prediction of the majority phase most likely to be found. Good agreement is found when the predictions are confronted with data from experiments, including a new magnetic HEA system (CoFeNiV). This also includes predicting the structural transition with varying levels of constituent elements, as a function of the valence electron concentration, n, obtained from the integrated spin-polarised density of states. This method is suitable as a new predictive technique to identify compositions for further screening, in particular for magnetic HEAs. PMID:28059106

The Effect of Electronic Structure on the Phases Present in High Entropy Alloys.

PubMed

Leong, Zhaoyuan; Wróbel, Jan S; Dudarev, Sergei L; Goodall, Russell; Todd, Iain; Nguyen-Manh, Duc

2017-01-06

Multicomponent systems, termed High Entropy Alloys (HEAs), with predominantly single solid solution phases are a current area of focus in alloy development. Although different empirical rules have been introduced to understand phase formation and determine what the dominant phases may be in these systems, experimental investigation has revealed that in many cases their structure is not a single solid solution phase, and that the rules may not accurately distinguish the stability of the phase boundaries. Here, a combined modelling and experimental approach that looks into the electronic structure is proposed to improve accuracy of the predictions of the majority phase. To do this, the Rigid Band model is generalised for magnetic systems in prediction of the majority phase most likely to be found. Good agreement is found when the predictions are confronted with data from experiments, including a new magnetic HEA system (CoFeNiV). This also includes predicting the structural transition with varying levels of constituent elements, as a function of the valence electron concentration, n, obtained from the integrated spin-polarised density of states. This method is suitable as a new predictive technique to identify compositions for further screening, in particular for magnetic HEAs.

Thermodynamics and cosmological reconstruction in f(T , B) gravity

NASA Astrophysics Data System (ADS)

Bahamonde, Sebastian; Zubair, M.; Abbas, G.

2018-03-01

Recently, it was formulated a teleparallel theory called f(T , B) gravity which connects both f(T) and f(R) under suitable limits. In this theory, the function in the action is assumed to depend on the torsion scalar T and also on a boundary term related with the divergence of torsion, B = 2∇μTμ. In this work, we study different features of a flat Friedmann-Lemaître-Robertson-Walker (FLRW) cosmology in this theory. First, we show that the FLRW equations can be transformed to the form of Clausius relation TˆhSeff = - dE + WdV, where Tˆh is the horizon temperature and Seff is the entropy which contains contributions both from horizon entropy and an additional entropy term introduced due to the non-equilibrium. We also formulate the constraint for the validity of the generalised second law of thermodynamics (GSLT). Additionally, using a cosmological reconstruction technique, we show that both f(T , B) and - T + F(B) gravity can mimic power-law, de-Sitter and ΛCDM models. Finally, we formulate the perturbed evolution equations and analyse the stability of some important cosmological solutions.

Estimating the Aqueous Solubility of Pharmaceutical Hydrates.

PubMed

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

2016-06-01

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

Entanglement from dissipation and holographic interpretation

NASA Astrophysics Data System (ADS)

Cantcheff, M. Botta; Gadelha, Alexandre L.; Marchioro, Dáfni F. Z.; Nedel, Daniel Luiz

2018-02-01

In this work we study a dissipative field theory where the dissipation process is manifestly related to dynamical entanglement and put it in the holographic context. Such endeavour is realized by further development of a canonical approach to study quantum dissipation, which consists of doubling the degrees of freedom of the original system by defining an auxiliary one. A time dependent entanglement entropy for the vacumm state is calculated and a geometrical interpretation of the auxiliary system and the entropy is given in the context of the AdS/CFT correspondence using the Ryu-Takayanagi formula. We show that the dissipative dynamics is controlled by the entanglement entropy and there are two distinct stages: in the early times the holographic interpretation requires some deviation from classical General Relativity; in the later times the quantum system is described as a wormhole, a solution of the Einstein's equations near to a maximally extended black hole with two asymptotically AdS boundaries. We focus our holographic analysis in this regime, and suggest a mechanism similar to teleportation protocol to exchange (quantum) information between the two CFTs on the boundaries (see Maldacena et al. in Fortschr Phys 65(5):1700034, arXiv:1704.05333 [hep-th], 2017).

Entropy generation analysis for film boiling: A simple model of quenching

NASA Astrophysics Data System (ADS)

Lotfi, Ali; Lakzian, Esmail

2016-04-01

In this paper, quenching in high-temperature materials processing is modeled as a superheated isothermal flat plate. In these phenomena, a liquid flows over the highly superheated surfaces for cooling. So the surface and the liquid are separated by the vapor layer that is formed because of the liquid which is in contact with the superheated surface. This is named forced film boiling. As an objective, the distribution of the entropy generation in the laminar forced film boiling is obtained by similarity solution for the first time in the quenching processes. The PDE governing differential equations of the laminar film boiling including continuity, momentum, and energy are reduced to ODE ones, and a dimensionless equation for entropy generation inside the liquid boundary and vapor layer is obtained. Then the ODEs are solved by applying the 4th-order Runge-Kutta method with a shooting procedure. Moreover, the Bejan number is used as a design criterion parameter for a qualitative study about the rate of cooling and the effects of plate speed are studied in the quenching processes. It is observed that for high speed of the plate the rate of cooling (heat transfer) is more.

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.

A Second Law Based Unstructured Finite Volume Procedure for Generalized Flow Simulation

NASA Technical Reports Server (NTRS)

Majumdar, Alok

1998-01-01

An unstructured finite volume procedure has been developed for steady and transient thermo-fluid dynamic analysis of fluid systems and components. The procedure is applicable for a flow network consisting of pipes and various fittings where flow is assumed to be one dimensional. It can also be used to simulate flow in a component by modeling a multi-dimensional flow using the same numerical scheme. The flow domain is discretized into a number of interconnected control volumes located arbitrarily in space. The conservation equations for each control volume account for the transport of mass, momentum and entropy from the neighboring control volumes. In addition, they also include the sources of each conserved variable and time dependent terms. The source term of entropy equation contains entropy generation due to heat transfer and fluid friction. Thermodynamic properties are computed from the equation of state of a real fluid. The system of equations is solved by a hybrid numerical method which is a combination of simultaneous Newton-Raphson and successive substitution schemes. The paper also describes the application and verification of the procedure by comparing its predictions with the analytical and numerical solution of several benchmark problems.

Entropy and temperature from black-hole/near-horizon-CFT duality

NASA Astrophysics Data System (ADS)

Rodriguez, Leo; Yildirim, Tuna

2010-08-01

We construct a two-dimensional CFT, in the form of a Liouville theory, in the near-horizon limit of four- and three-dimensional black holes. The near-horizon CFT assumes two-dimensional black hole solutions first introduced by Christensen and Fulling (1977 Phys. Rev. D 15 2088-104) and expanded to a greater class of black holes via Robinson and Wilczek (2005 Phys. Rev. Lett. 95 011303). The two-dimensional black holes admit a Diff(S1) subalgebra, which upon quantization in the horizon limit becomes Virasoro with calculable central charge. This charge and the lowest Virasoro eigen-mode reproduce the correct Bekenstein-Hawking entropy of the four- and three-dimensional black holes via the known Cardy formula (Blöte et al 1986 Phys. Rev. Lett. 56 742; Cardy 1986 Nucl. Phys. B 270 186). Furthermore, the two-dimensional CFT's energy-momentum tensor is anomalous. However, in the horizon limit the energy-momentum tensor becomes holomorphic equaling the Hawking flux of the four- and three-dimensional black holes. This encoding of both entropy and temperature provides a uniformity in the calculation of black hole thermodynamic and statistical quantities for the non-local effective action approach.

Cattaneo-Christov based study of {TiO}_2 -CuO/EG Casson hybrid nanofluid flow over a stretching surface with entropy generation

NASA Astrophysics Data System (ADS)

Jamshed, Wasim; Aziz, Asim

2018-06-01

In the present research, a simplified mathematical model is presented to study the heat transfer and entropy generation analysis of thermal system containing hybrid nanofluid. Nanofluid occupies the space over an infinite horizontal surface and the flow is induced by the non-linear stretching of surface. A uniform transverse magnetic field, Cattaneo-Christov heat flux model and thermal radiation effects are also included in the present study. The similarity technique is employed to reduce the governing non-linear partial differential equations to a set of ordinary differential equation. Keller Box numerical scheme is then used to approximate the solutions for the thermal analysis. Results are presented for conventional copper oxide-ethylene glycol (CuO-EG) and hybrid titanium-copper oxide/ethylene glycol ({TiO}_2 -CuO/EG) nanofluids. The spherical, hexahedron, tetrahedron, cylindrical, and lamina-shaped nanoparticles are considered in the present analysis. The significant findings of the study is the enhanced heat transfer capability of hybrid nanofluids over the conventional nanofluids, greatest heat transfer rate for the smallest value of the shape factor parameter and the increase in Reynolds number and Brinkman number increases the overall entropy of the system.

Physics from geometry: Non-Kahler compactifications, black rings anddS/CFT

NASA Astrophysics Data System (ADS)

Cyrier, Michelle

The spectrum that arises in four dimensions from compactification of ten dimensional string theory onto six dimensional manifolds is determined entirely by the geometry of the compactification manifold. The massless spectrum for compactifications on Calabi-Yau threefolds, which are Kahler and have complex structure, is well understood. In chapter 2 of this thesis, We study the compactification of heterotic string theory on manifolds that are non-Kahler. Such manifolds arise as a solution for compactifications of heterotic string theory with nonzero H-flux. We begin the study of the massless spectrum arising from compactification using this construction by counting zero modes of the linearized equations of motion for the gaugino in the supergravity approximation. We rephrase the question in terms of a cohomology problem and show that for a trivial gauge bundle, this cohomology reduces to the Dolbeault cohomology of the 3-fold, which we then compute. Another check of string theory is to study the entropy of black holes made in string theory. In Chapter 3, We review the microstate counting of four dimensional black holes made from M theory. We then describe a new solution in five dimensions, the supersymmetric black ring, and describe its microscopic entropy using a similar counting. These agree with the semi-classical Bekenstein-Hawking entropy for these black holes. Finally, one powerful tool for quantum gravity is the holographic duality of string theory in an Anti de Sitter background and a theory living on its conformal boundary. Strominger conjectured a similar duality between quantum gravity in a de Sitter background and the corresponding theory on its boundary. In chapter 4 we examine issues with different representations of the conformal field theory on the boundary for a massive quantum field theory living in the bulk and try to write down a sensible CFT.

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

NASA Astrophysics Data System (ADS)

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

2015-01-01

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

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.

Vacancy-driven magnetocaloric effect in Prussian blue analogues

NASA Astrophysics Data System (ADS)

Evangelisti, Marco; Manuel, Espérança; Affronte, Marco; Okubo, Masashi; Train, Cyrille; Verdaguer, Michel

2007-09-01

We experimentally show that the magnetocaloric properties of molecule-based Prussian blue analogues can be adjusted by controlling during the synthesis the amount of intrinsic vacancies. For CsxNi4II[CrIII(CN)6], we find indeed that the ferromagnetic phase transition induces significantly large magnetic entropy changes, whose maxima shift from ˜68 to ˜95 K by varying the number of [CrIII(CN)6] vacancies, offering a unique tunability of the magnetocaloric effect in this complex.

Robust Radio Broadcast Monitoring Using a Multi-Band Spectral Entropy Signature

NASA Astrophysics Data System (ADS)

Camarena-Ibarrola, Antonio; Chávez, Edgar; Tellez, Eric Sadit

Monitoring media broadcast content has deserved a lot of attention lately from both academy and industry due to the technical challenge involved and its economic importance (e.g. in advertising). The problem pose a unique challenge from the pattern recognition point of view because a very high recognition rate is needed under non ideal conditions. The problem consist in comparing a small audio sequence (the commercial ad) with a large audio stream (the broadcast) searching for matches.

Temperature Dependence of the Mechanical Properties of Equiatomic Solid Solution Alloys with FCC Crystal Structures

DOE PAGES

Wu, Zhenggang; Bei, Hongbin; Pharr, George M.; ...

2014-10-03

We found that compared to decades-old theories of strengthening in dilute solid solutions, the mechanical behavior of concentrated solid solutions is relatively poorly understood. A special subset of these materials includes alloys in which the constituent elements are present in equal atomic proportions, including the high-entropy alloys of recent interest. A unique characteristic of equiatomic alloys is the absence of “solvent” and “solute” atoms, resulting in a breakdown of the textbook picture of dislocations moving through a solvent lattice and encountering discrete solute obstacles. Likewise, to clarify the mechanical behavior of this interesting new class of materials, we investigate heremore » a family of equiatomic binary, ternary and quaternary alloys based on the elements Fe, Ni, Co, Cr and Mn that were previously shown to be single-phase face-centered cubic (fcc) solid solutions. The alloys were arc-melted, drop-cast, homogenized, cold-rolled and recrystallized to produce equiaxed microstructures with comparable grain sizes. Tensile tests were performed at an engineering strain rate of 10 -3 s -1 at temperatures in the range 77–673 K. Unalloyed fcc Ni was processed similarly and tested for comparison. The flow stresses depend to varying degrees on temperature, with some (e.g. NiCoCr, NiCoCrMn and FeNiCoCr) exhibiting yield and ultimate strengths that increase strongly with decreasing temperature, while others (e.g. NiCo and Ni) exhibit very weak temperature dependencies. Moreover, to better understand this behavior, the temperature dependencies of the yield strength and strain hardening were analyzed separately. Lattice friction appears to be the predominant component of the temperature-dependent yield stress, possibly because the Peierls barrier height decreases with increasing temperature due to a thermally induced increase of dislocation width. In the early stages of plastic flow (5–13% strain, depending on material), the temperature dependence of strain hardening is due mainly to the temperature dependence of the shear modulus. In all the equiatomic alloys, ductility and strength increase with decreasing temperature down to 77 K. Keywords« less

Mechanical Properties of High Entropy Alloy Al0.1CoCrFeNi for Peripheral Vascular Stent Application.

PubMed

Alagarsamy, Karthik; Fortier, Aleksandra; Komarasamy, Mageshwari; Kumar, Nilesh; Mohammad, Atif; Banerjee, Subhash; Han, Hai-Chao; Mishra, Rajiv S

2016-12-01

High entropy alloys (HEAs) are new class of metallic materials with five or more principal alloying elements. Due to this distinct concept of alloying, the HEAs exhibit unique properties compared to conventional alloys. The outstanding properties of HEAs include increased strength, superior wear resistance, high temperature stability, increased fatigue properties, good corrosion, and oxidation resistance. Such characteristics of HEAs have generated significant interest among the scientific community. However, their applications are yet to be explored. This paper discusses the mechanical behavior and microstructure of Al 0.1 CoCrFeNi HEA subjected to thermo-mechanical processing, and its potential application in peripheral vascular stent implants that are prone to high failure rates. Results show that Al 0.1 CoCrFeNi alloy possesses characteristics that compare well against currently used stent materials and it can potentially find use in peripheral vascular stent implants and extend their life-cycle.

Non-degeneracy, Mean Field Equations and the Onsager Theory of 2D Turbulence

NASA Astrophysics Data System (ADS)

Bartolucci, Daniele; Jevnikar, Aleks; Lee, Youngae; Yang, Wen

2018-04-01

The understanding of some large energy, negative specific heat states in the Onsager description of 2D turbulence seem to require the analysis of a subtle open problem about bubbling solutions of the mean field equation. Motivated by this application we prove that, under suitable non-degeneracy assumptions on the associated m-vortex Hamiltonian, the m-point bubbling solutions of the mean field equation are non-degenerate as well. Then we deduce that the Onsager mean field equilibrium entropy is smooth and strictly convex in the high energy regime on domains of second kind.

Stability of hyperbolic-parabolic mixed type equations with partial boundary condition

NASA Astrophysics Data System (ADS)

Zhan, Huashui; Feng, Zhaosheng

2018-06-01

In this paper, we are concerned with the hyperbolic-parabolic mixed type equations with the non-homogeneous boundary condition. If it is degenerate on the boundary, the part of the boundary whose boundary value should be imposed, is determined by the entropy condition from the convection term. If there is no convection term in the equation, we show that the stability of solutions can be proved without any boundary condition. If the equation is completely degenerate, we show that the stability of solutions can be established just based on the partial boundary condition.

Inertial Range Dynamics in Boussinesq Turbulence

NASA Technical Reports Server (NTRS)

Rubinstein, Robert

1996-01-01

L'vov and Falkovich have shown that the dimensionally possible inertial range scaling laws for Boussinesq turbulence, Kolmogorov and Bolgiano scaling, describe steady states with constant flux of kinetic energy and of entropy respectively. These scaling laws are treated as similarity solutions of the direct interaction approximation for Boussinesq turbulence. The Kolmogorov scaling solution corresponds to a weak perturbation by gravity of a state in which the temperature is a passive scalar but in which a source of temperature fluctuations exists. Using standard inertial range balances, the renormalized viscosity and conductivity, turbulent Prandtl number, and spectral scaling law constants are computed for Bolgiano scaling.

Extension of relativistic dissipative hydrodynamics to third order

NASA Astrophysics Data System (ADS)

El, Andrej; Xu, Zhe; Greiner, Carsten

2010-04-01

Following the procedure introduced by Israel and Stewart, we expand the entropy current up to the third order in the shear stress tensor παβ and derive a novel third-order evolution equation for παβ. This equation is solved for the one-dimensional Bjorken boost-invariant expansion. The scaling solutions for various values of the shear viscosity to the entropy density ratio η/s are shown to be in very good agreement with those obtained from kinetic transport calculations. For the pressure isotropy starting with 1 at τ0=0.4 fm/c, the third-order corrections to Israel-Stewart theory are approximately 10% for η/s=0.2 and more than a factor of 2 for η/s=3. We also estimate all higher-order corrections to Israel-Stewart theory and demonstrate their importance in describing highly viscous matters.

Tailoring nanoscopic confines to maximize catalytic activity of hydronium ions

NASA Astrophysics Data System (ADS)

Shi, Hui; Eckstein, Sebastian; Vjunov, Aleksei; Camaioni, Donald M.; Lercher, Johannes A.

2017-05-01

Acid catalysis by hydronium ions is ubiquitous in aqueous-phase organic reactions. Here we show that hydronium ion catalysis, exemplified by intramolecular dehydration of cyclohexanol, is markedly influenced by steric constraints, yielding turnover rates that increase by up to two orders of magnitude in tight confines relative to an aqueous solution of a Brønsted acid. The higher activities in zeolites BEA and FAU than in water are caused by more positive activation entropies that more than offset higher activation enthalpies. The higher activity in zeolite MFI with pores smaller than BEA and FAU is caused by a lower activation enthalpy in the tighter confines that more than offsets a less positive activation entropy. Molecularly sized pores significantly enhance the association between hydronium ions and alcohols in a steric environment resembling the constraints in pockets of enzymes stabilizing active sites.

An entropy and viscosity corrected potential method for rotor performance prediction

NASA Technical Reports Server (NTRS)

Bridgeman, John O.; Strawn, Roger C.; Caradonna, Francis X.

1988-01-01

An unsteady Full-Potential Rotor code (FPR) has been enhanced with modifications directed at improving its drag prediction capability. The shock generated entropy has been included to provide solutions comparable to the Euler equations. A weakly interacted integral boundary layer has also been coupled to FPR in order to estimate skin-friction drag. Pressure distributions, shock positions, and drag comparisons are made with various data sets derived from two-dimensional airfoil, hovering, and advancing high speed rotor tests. In all these comparisons, the effect of the nonisentropic modification improves (i.e., weakens) the shock strength and wave drag. In addition, the boundary layer method yields reasonable estimates of skin-friction drag. Airfoil drag and hover torque data comparisons are excellent, as are predicted shock strength and positions for a high speed advancing rotor.

On the phase evolution of AlCoCrCuFeMnSix high entropy alloys prepared by mechanical alloying and arc melting route

NASA Astrophysics Data System (ADS)

Kumar, Anil; Chopkar, Manoj

2018-05-01

Effect of Si addition on phase formation of AlCoCrCuFeMnSix (x=0, 0.3, 0.6 and 0.9) high entropy alloy have been investigated in this work. The alloys are prepared by mechanical alloying and vacuum arc melting technique. The X-ray diffraction results reveals the formation of mixture of face centered and body centered cubic solid solution phases in milled powders. The addition of Si favours body centered cubic structure formation during milling process. Whereas, after melting the milled powders, body centered phases formed during milling is partial transformed into sigma phases. XRD results were also correlated with the SEM elemental mapping of as casted samples. Addition of Si favours σ phase formation in the as cast samples.

On the Origin of Time and the Universe

NASA Astrophysics Data System (ADS)

Jejjala, Vishnu; Kavic, Michael; Minic, Djordje; Tze, Chia-Hsiung

We present a novel solution to the low entropy and arrow of time puzzles of the initial state of the universe. Our approach derives from the physics of a specific generalization of Matrix theory put forth in earlier work as the basis for a quantum theory of gravity. The particular dynamical state space of this theory, the infinite-dimensional analogue of the Fubini-Study metric over a complex nonlinear Grassmannian, has recently been studied by Michor and Mumford. The geodesic distance between any two points on this space is zero. Here we show that this mathematical result translates to a description of a hot, zero entropy state and an arrow of time after the Big Bang. This is modeled as a far from equilibrium, large fluctuation driven, "freezing by heating" metastable ordered phase transition of a nonlinear dissipative dynamical system.

Investigation of self-adaptive LED surgical lighting based on entropy contrast enhancing method

NASA Astrophysics Data System (ADS)

Liu, Peng; Wang, Huihui; Zhang, Yaqin; Shen, Junfei; Wu, Rengmao; Zheng, Zhenrong; Li, Haifeng; Liu, Xu

2014-05-01

Investigation was performed to explore the possibility of enhancing contrast by varying the spectral distribution (SPD) of the surgical lighting. The illumination scenes with different SPDs were generated by the combination of a self-adaptive white light optimization method and the LED ceiling system, the images of biological sample are taken by a CCD camera and then processed by an 'Entropy' based contrast evaluation model which is proposed specific for surgery occasion. Compared with the neutral white LED based and traditional algorithm based image enhancing methods, the illumination based enhancing method turns out a better performance in contrast enhancing and improves the average contrast value about 9% and 6%, respectively. This low cost method is simple, practicable, and thus may provide an alternative solution for the expensive visual facility medical instruments.

Thermodynamic parameters for adsorption equilibrium of heavy metals and dyes from wastewaters: Research updated.

PubMed

Chang, Yingju; Lai, Juin-Yih; Lee, Duu-Jong

2016-12-01

The standard Gibbs free energy, enthalpy and entropy change data for adsorption equilibrium reported in biosorption literature during January 2013-May2016 were listed. Since the studied biosorption systems are all near-equilibrium processes, the enthalpy and entropy change data evaluated by fitting temperature-dependent free energy data using van Hoff's equation reveal a compensation artifact. Additional confusion is introduced with arbitrarily chosen adsorbate concentration unit in bulk solution that added free energy change of mixing into the reported free energy and enthalpy change data. Different standard states may be chosen for properly describing biosorption processes; however, this makes the general comparison between data from different systems inappropriate. No conclusion should be drawn based on unjustified thermodynamic parameters reported in biosorption studies. Copyright © 2016 Elsevier Ltd. All rights reserved.

High-velocity deformation of Al0.3CoCrFeNi high-entropy alloy: Remarkable resistance to shear failure

PubMed Central

Li, Z.; Zhao, S.; Diao, H.; Liaw, P. K.; Meyers, M. A.

2017-01-01

The mechanical behavior of a single phase (fcc) Al0.3CoCrFeNi high-entropy alloy (HEA) was studied in the low and high strain-rate regimes. The combination of multiple strengthening mechanisms such as solid solution hardening, forest dislocation hardening, as well as mechanical twinning leads to a high work hardening rate, which is significantly larger than that for Al and is retained in the dynamic regime. The resistance to shear localization was studied by dynamically-loading hat-shaped specimens to induce forced shear localization. However, no adiabatic shear band could be observed. It is therefore proposed that the excellent strain hardening ability gives rise to remarkable resistance to shear localization, which makes this material an excellent candidate for penetration protection applications such as armors. PMID:28210000

Translational Diffusion Coefficient and Partition Coefficient of a Spin-Labeled Solute in Lecithin Bilayer Membranes

PubMed Central

Dix, James A.; Diamond, Jared M.; Kivelson, Daniel

1974-01-01

The translational diffusion coefficient and the partition coefficient of a spin-labeled solute, di-t-butyl nitroxide, in an aqueous suspension of dipalmitoyl lecithin vesicles have been studied by electron spin resonance spectroscopy. When the lecithin is cooled through its phase transition temperature near 41°C, some solute is “frozen out” of the bilayer, and the standard partial molar enthalpy and entropy of partition go more positive by a factor of 8 and 6, respectively. However, the apparent diffusion constant in the lecithin phase is only slightly smaller than that in water, both above and below the transition temperature. The fraction of bilayer volume within which solute is distributed may increase with temperature, contributing to the positive enthalpy of partition. Comparison of time constants suggests that there is a permeability barrier to this solute in the periphery of the bilayer. PMID:4360944