WorldWideScience

Sample records for thermodynamic generalization methods

  1. General thermodynamics

    CERN Document Server

    Olander, Donald

    2007-01-01

    The book’s methodology is unified, concise, and multidisciplinary, allowing students to understand how the principles of thermodynamics apply to all technical fields that touch upon this most fundamental of scientific theories. It also offers a rigorous approach to the quantitative aspects of thermodynamics, accompanied by clear explanations to help students transition smoothly from the physical concepts to their mathematical representations

  2. Methods of thermodynamics

    CERN Document Server

    Reiss, Howard

    1997-01-01

    Since there is no shortage of excellent general books on elementary thermodynamics, this book takes a different approach, focusing attention on the problem areas of understanding of concept and especially on the overwhelming but usually hidden role of ""constraints"" in thermodynamics, as well as on the lucid exposition of the significance, construction, and use (in the case of arbitrary systems) of the thermodynamic potential. It will be especially useful as an auxiliary text to be used along with any standard treatment.Unlike some texts, Methods of Thermodynamics does not use statistical m

  3. Thermodynamic Integration Methods, Infinite Swapping and the Calculation of Generalized Averages

    OpenAIRE

    Doll, J. D.; Dupuis, P.; Nyquist, P.

    2016-01-01

    In the present paper we examine the risk-sensitive and sampling issues associated with the problem of calculating generalized averages. By combining thermodynamic integration and Stationary Phase Monte Carlo techniques, we develop an approach for such problems and explore its utility for a prototypical class of applications.

  4. General method and thermodynamic tables for computation of equilibrium composition and temperature of chemical reactions

    Science.gov (United States)

    Huff, Vearl N; Gordon, Sanford; Morrell, Virginia E

    1951-01-01

    A rapidly convergent successive approximation process is described that simultaneously determines both composition and temperature resulting from a chemical reaction. This method is suitable for use with any set of reactants over the complete range of mixture ratios as long as the products of reaction are ideal gases. An approximate treatment of limited amounts of liquids and solids is also included. This method is particularly suited to problems having a large number of products of reaction and to problems that require determination of such properties as specific heat or velocity of sound of a dissociating mixture. The method presented is applicable to a wide variety of problems that include (1) combustion at constant pressure or volume; and (2) isentropic expansion to an assigned pressure, temperature, or Mach number. Tables of thermodynamic functions needed with this method are included for 42 substances for convenience in numerical computations.

  5. Generalization of Gibbs Entropy and Thermodynamic Relation

    OpenAIRE

    Park, Jun Chul

    2010-01-01

    In this paper, we extend Gibbs's approach of quasi-equilibrium thermodynamic processes, and calculate the microscopic expression of entropy for general non-equilibrium thermodynamic processes. Also, we analyze the formal structure of thermodynamic relation in non-equilibrium thermodynamic processes.

  6. Quantum thermodynamics of general quantum processes.

    Science.gov (United States)

    Binder, Felix; Vinjanampathy, Sai; Modi, Kavan; Goold, John

    2015-03-01

    Accurately describing work extraction from a quantum system is a central objective for the extension of thermodynamics to individual quantum systems. The concepts of work and heat are surprisingly subtle when generalizations are made to arbitrary quantum states. We formulate an operational thermodynamics suitable for application to an open quantum system undergoing quantum evolution under a general quantum process by which we mean a completely positive and trace-preserving map. We derive an operational first law of thermodynamics for such processes and show consistency with the second law. We show that heat, from the first law, is positive when the input state of the map majorizes the output state. Moreover, the change in entropy is also positive for the same majorization condition. This makes a strong connection between the two operational laws of thermodynamics.

  7. The Thermodynamics of General and Local Anesthesia

    Science.gov (United States)

    Græsbøll, Kaare; Sasse-Middelhoff, Henrike; Heimburg, Thomas

    2014-05-01

    General anesthetics are known to cause depression of the freezing point of transitions in biomembranes. This is a consequence of ideal mixing of the anesthetic drugs in the membrane fluid phase and exclusion from the solid phase. Such a generic law provides physical justification of the famous Meyer-Overton rule. We show here that general anesthetics, barbiturates and local anesthetics all display the same effect on melting transitions. Their effect is reversed by hydrostatic pressure. Thus, the thermodynamic behavior of local anesthetics is very similar to that of general anesthetics. We present a detailed thermodynamic analysis of heat capacity profiles of membranes in the presence of anesthetics. This analysis is able to describe experimentally observed calorimetric profiles and permits prediction of the anesthetic features of arbitrary molecules. In addition, we discuss the thermodynamic origin of the cutoff-effect of long-chain alcohols and the additivity of the effect of general and local anesthetics.

  8. A new general method for simultaneous fitting of temperature and concentration dependence of reaction rates yields kinetic and thermodynamic parameters for HIV reverse transcriptase specificity.

    Science.gov (United States)

    Li, An; Ziehr, Jessica L; Johnson, Kenneth A

    2017-04-21

    Recent studies have demonstrated the dominant role of induced fit in enzyme specificity of HIV reverse transcriptase and many other enzymes. However, relevant thermodynamic parameters are lacking, and equilibrium thermodynamic methods are of no avail because the key parameters can only be determined by kinetic measurement. By modifying KinTek Explorer software, we present a new general method for globally fitting data collected over a range of substrate concentrations and temperatures and apply it to HIV reverse transcriptase. Fluorescence stopped-flow methods were used to record the kinetics of enzyme conformational changes that monitor nucleotide binding and incorporation. The nucleotide concentration dependence was measured at temperatures ranging from 5 to 37 °C, and the raw data were fit globally to derive a single set of rate constants at 37 °C and a set of activation enthalpy terms to account for the kinetics at all other temperatures. This comprehensive analysis afforded thermodynamic parameters for nucleotide binding ( K d , Δ G , Δ H , and Δ S at 37 °C) and kinetic parameters for enzyme conformational changes and chemistry (rate constants and activation enthalpy). Comparisons between wild-type enzyme and a mutant resistant to nucleoside analogs used to treat HIV infections reveal that the ground state binding is weaker and the activation enthalpy for the conformational change step is significantly larger for the mutant. Further studies to explore the structural underpinnings of the observed thermodynamics and kinetics of the conformational change step may help to design better analogs to treat HIV infections and other diseases. Our new method is generally applicable to enzyme and chemical kinetics. © 2017 by The American Society for Biochemistry and Molecular Biology, Inc.

  9. Towards Thermodynamics with Generalized Uncertainty Principle

    International Nuclear Information System (INIS)

    Moussa, Mohamed; Farag Ali, Ahmed

    2014-01-01

    Various frameworks of quantum gravity predict a modification in the Heisenberg uncertainty principle to a so-called generalized uncertainty principle (GUP). Introducing quantum gravity effect makes a considerable change in the density of states inside the volume of the phase space which changes the statistical and thermodynamical properties of any physical system. In this paper we investigate the modification in thermodynamic properties of ideal gases and photon gas. The partition function is calculated and using it we calculated a considerable growth in the thermodynamical functions for these considered systems. The growth may happen due to an additional repulsive force between constitutes of gases which may be due to the existence of GUP, hence predicting a considerable increase in the entropy of the system. Besides, by applying GUP on an ideal gas in a trapped potential, it is found that GUP assumes a minimum measurable value of thermal wavelength of particles which agrees with discrete nature of the space that has been derived in previous studies from the GUP

  10. The statistical-inference approach to generalized thermodynamics

    International Nuclear Information System (INIS)

    Lavenda, B.H.; Scherer, C.

    1987-01-01

    Limit theorems, such as the central-limit theorem and the weak law of large numbers, are applicable to statistical thermodynamics for sufficiently large sample size of indipendent and identically distributed observations performed on extensive thermodynamic (chance) variables. The estimation of the intensive thermodynamic quantities is a problem in parametric statistical estimation. The normal approximation to the Gibbs' distribution is justified by the analysis of large deviations. Statistical thermodynamics is generalized to include the statistical estimation of variance as well as mean values

  11. The generalized second law of thermodynamics in generalized gravity theories

    International Nuclear Information System (INIS)

    Wu Shaofeng; Yang Guohong; Wang Bin; Zhang Pengming

    2008-01-01

    We investigate the generalized second law of thermodynamics (GSL) in generalized theories of gravity. We examine the total entropy evolution with time including the horizon entropy, the non-equilibrium entropy production, and the entropy of all matter, field and energy components. We derive a universal condition to protect the generalized second law and study its validity in different gravity theories. In Einstein gravity (even in the phantom-dominated universe with a Schwarzschild black hole), Lovelock gravity and braneworld gravity, we show that the condition to keep the GSL can always be satisfied. In f(R) gravity and scalar-tensor gravity, the condition to protect the GSL can also hold because the temperature should be positive, gravity is always attractive and the effective Newton constant should be an approximate constant satisfying the experimental bounds

  12. Thermodynamics of climate change: generalized sensitivities

    Directory of Open Access Journals (Sweden)

    V. Lucarini

    2010-10-01

    Full Text Available Using a recent theoretical approach, we study how global warming impacts the thermodynamics of the climate system by performing experiments with a simplified yet Earth-like climate model. The intensity of the Lorenz energy cycle, the Carnot efficiency, the material entropy production, and the degree of irreversibility of the system change monotonically with the CO2 concentration. Moreover, these quantities feature an approximately linear behaviour with respect to the logarithm of the CO2 concentration in a relatively wide range. These generalized sensitivities suggest that the climate becomes less efficient, more irreversible, and features higher entropy production as it becomes warmer, with changes in the latent heat fluxes playing a predominant role. These results may be of help for explaining recent findings obtained with state of the art climate models regarding how increases in CO2 concentration impact the vertical stratification of the tropical and extratropical atmosphere and the position of the storm tracks.

  13. Generalized second law of thermodynamics in quintom dominated universe

    International Nuclear Information System (INIS)

    Setare, M.R.

    2006-01-01

    In this Letter we will investigate the validity of the generalized second law of thermodynamics for the quintom model of dark energy. Reviewing briefly the quintom scenario of dark energy, we will study the conditions of validity of the generalized second law of thermodynamics in three cases: quintessence dominated, phantom dominated and transition from quintessence to phantom will be discussed

  14. Thermodynamics properties of diatomic molecules with general ...

    Indian Academy of Sciences (India)

    In this paper, the energy spectra of the general molecular potential are obtained using the asymptotic iteration method within the framework of non-relativistic quantum mechanics.With the energy spectrum obtained, the vibrational partition function is calculated in a closed form and is used to obtain an expression for other ...

  15. New calculation method for thermodynamic properties of humid air in humid air turbine cycle – The general model and solutions for saturated humid air

    International Nuclear Information System (INIS)

    Wang, Zidong; Chen, Hanping; Weng, Shilie

    2013-01-01

    The article proposes a new calculation method for thermodynamic properties (i.e. specific enthalpy, specific entropy and specific volume) of humid air in humid air turbine cycle. The research pressure range is from 0.1 MPa to 5 MPa. The fundamental behaviors of dry air and water vapor in saturated humid air are explored in depth. The new model proposes and verifies the relationship between total gas mixture pressure and gas component pressures. This provides a good explanation of the fundamental behaviors of gas components in gas mixture from a new perspective. Another discovery is that the water vapor component pressure of saturated humid air equals P S , always smaller than its partial pressure (f·P S ) which was believed in the past researches. In the new model, “Local Gas Constant” describes the interaction between similar molecules. “Improvement Factor” is proposed for the first time by this article, and it quantitatively describes the magnitude of interaction between dissimilar molecules. They are combined to fully describe the real thermodynamic properties of humid air. The average error of Revised Dalton's Method is within 0.1% compared to experimentally-based data. - Highlights: • Our new model is suitable to calculate thermodynamic properties of humid air in HAT cycle. • Fundamental behaviors of dry air and water vapor in saturated humid air are explored in depth. • Local-Gas-Constant describes existing alone component and Improvement Factor describes interaction between different components. • The new model proposes and verifies the relationship between total gas mixture pressure and component pressures. • It solves saturated humid air thoroughly and deviates from experimental data less than 0.1%

  16. Thermodynamics of an ideal generalized gas: I. Thermodynamic laws.

    Science.gov (United States)

    Lavenda, B H

    2005-11-01

    The equations of state for an ideal relativistic, or generalized, gas, like an ideal quantum gas, are expressed in terms of power laws of the temperature. In contrast to an ideal classical gas, the internal energy is a function of volume at constant temperature, implying that the ideal generalized gas will show either attractive or repulsive interactions. This is a necessary condition in order that the third law be obeyed and for matter to have an electromagnetic origin. The transition from an ideal generalized to a classical gas occurs when the two independent solutions of the subsidiary equation to Lagrange's equation coalesce. The equation of state relating the pressure to the internal energy encompasses the full range of cosmological scenarios, from the radiation to the matter dominated universes and finally to the vacuum energy, enabling the coefficient of proportionality, analogous to the Grüeisen ratio, to be interpreted in terms of the degrees of freedom related to the temperature exponents of the internal energy and the absolute temperature expressed in terms of a power of the empirical temperature. The limit where these exponents merge is shown to be the ideal classical gas limit. A corollary to Carnot's theorem is proved, asserting that the ratio of the work done over a cycle to the heat absorbed to increase the temperature at constant volume is the same for all bodies at the same volume. As power means, the energy and entropy are incomparable, and a new adiabatic potential is introduced by showing that the volume raised to a characteristic exponent is also the integrating factor for the quantity of heat so that the second law can be based on the property that power means are monotonically increasing functions of their order. The vanishing of the chemical potential in extensive systems implies that energy cannot be transported without matter and is equivalent to the condition that Clapeyron's equation be satisfied.

  17. On the thermodynamic stability of the generalized Chaplygin gas

    International Nuclear Information System (INIS)

    Santos, F.C.; Bedran, M.L.; Soares, V.

    2006-01-01

    The main purpose of this Letter is to discuss the temperature behavior and the thermodynamic stability of an exotic fluid known as generalized Chaplygin gas considering only general thermodynamics. This fluid is considered a perfect fluid which obeys an adiabatic equation of state like P=-A/ρ α , where P and ρ are respectively the pressure and energy density; the parameter A is a positive universal constant and α>0. It is remarked that if the energy density of the fluid is a function of volume only, the temperature of the fluid remains zero at any pressure or volume, violating the third law of thermodynamics. We have determined a scenario where its thermal equation of state depends on temperature only and the fluid presents thermodynamic stability during any expansion process. Such a scenario also reveals that the fluid cools down through the expansion without facing any critical point or phase transition

  18. Estimating Model Probabilities using Thermodynamic Markov Chain Monte Carlo Methods

    Science.gov (United States)

    Ye, M.; Liu, P.; Beerli, P.; Lu, D.; Hill, M. C.

    2014-12-01

    Markov chain Monte Carlo (MCMC) methods are widely used to evaluate model probability for quantifying model uncertainty. In a general procedure, MCMC simulations are first conducted for each individual model, and MCMC parameter samples are then used to approximate marginal likelihood of the model by calculating the geometric mean of the joint likelihood of the model and its parameters. It has been found the method of evaluating geometric mean suffers from the numerical problem of low convergence rate. A simple test case shows that even millions of MCMC samples are insufficient to yield accurate estimation of the marginal likelihood. To resolve this problem, a thermodynamic method is used to have multiple MCMC runs with different values of a heating coefficient between zero and one. When the heating coefficient is zero, the MCMC run is equivalent to a random walk MC in the prior parameter space; when the heating coefficient is one, the MCMC run is the conventional one. For a simple case with analytical form of the marginal likelihood, the thermodynamic method yields more accurate estimate than the method of using geometric mean. This is also demonstrated for a case of groundwater modeling with consideration of four alternative models postulated based on different conceptualization of a confining layer. This groundwater example shows that model probabilities estimated using the thermodynamic method are more reasonable than those obtained using the geometric method. The thermodynamic method is general, and can be used for a wide range of environmental problem for model uncertainty quantification.

  19. The generalized second law of thermodynamics in the accelerating universe

    International Nuclear Information System (INIS)

    Zhou Jia; Wang Bin; Gong Yungui; Abdalla, Elcio

    2007-01-01

    We show that in the accelerating universe the generalized second law of thermodynamics holds only in the case where the enveloping surface is the apparent horizon, but not in the case of the event horizon. The present analysis relies on the most recent SNe Ia events, being model independent. Our study might suggest that event horizon is not a physical boundary from the point of view of thermodynamics

  20. Thermodynamic properties of organic compounds estimation methods, principles and practice

    CERN Document Server

    Janz, George J

    1967-01-01

    Thermodynamic Properties of Organic Compounds: Estimation Methods, Principles and Practice, Revised Edition focuses on the progression of practical methods in computing the thermodynamic characteristics of organic compounds. Divided into two parts with eight chapters, the book concentrates first on the methods of estimation. Topics presented are statistical and combined thermodynamic functions; free energy change and equilibrium conversions; and estimation of thermodynamic properties. The next discussions focus on the thermodynamic properties of simple polyatomic systems by statistical the

  1. convergent methods for calculating thermodynamic Green functions

    OpenAIRE

    Bowen, S. P.; Williams, C. D.; Mancini, J. D.

    1984-01-01

    A convergent method of approximating thermodynamic Green functions is outlined briefly. The method constructs a sequence of approximants which converges independently of the strength of the Hamiltonian's coupling constants. Two new concepts associated with the approximants are introduced: the resolving power of the approximation, and conditional creation (annihilation) operators. These ideas are illustrated on an exactly soluble model and a numerical example. A convergent expression for the s...

  2. New methods of thermodynamics; Nouvelles methodes en thermodynamique

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2001-07-01

    This day, organized by the SFT French Society of Thermology, took stock on the new methods in the domain of the thermodynamics. Eight papers have been presented during this day: new developments of the thermodynamics in finite time; the optimal efficiency of energy converters; a version of non-equilibrium thermodynamics with entropy and information as positive and negative thermal change; the role of thermodynamics in process integration; application of the thermodynamics to critical nuclear accidents; the entropic analysis help in the case of charge and discharge state of an energy storage process; fluid flow threw a stable state in the urban hydraulic; a computer code for phase diagram prediction. (A.L.B.)

  3. Generalized laws of thermodynamics in the presence of correlations.

    Science.gov (United States)

    Bera, Manabendra N; Riera, Arnau; Lewenstein, Maciej; Winter, Andreas

    2017-12-19

    The laws of thermodynamics, despite their wide range of applicability, are known to break down when systems are correlated with their environments. Here we generalize thermodynamics to physical scenarios which allow presence of correlations, including those where strong correlations are present. We exploit the connection between information and physics, and introduce a consistent redefinition of heat dissipation by systematically accounting for the information flow from system to bath in terms of the conditional entropy. As a consequence, the formula for the Helmholtz free energy is accordingly modified. Such a remedy not only fixes the apparent violations of Landauer's erasure principle and the second law due to anomalous heat flows, but also leads to a generally valid reformulation of the laws of thermodynamics. In this information-theoretic approach, correlations between system and environment store work potential. Thus, in this view, the apparent anomalous heat flows are the refrigeration processes driven by such potentials.

  4. A thermodynamically general theory for convective vortices

    Science.gov (United States)

    Renno, Nilton O.

    2008-08-01

    Convective vortices are common features of atmospheres that absorb lower-entropy-energy at higher temperatures than they reject higher-entropy-energy to space. These vortices range from small to large-scale and play an important role in the vertical transport of heat, momentum, and tracer species. Thus, the development of theoretical models for convective vortices is important to our understanding of some of the basic features of planetary atmospheres. The heat engine framework is a useful tool for studying convective vortices. However, current theories assume that convective vortices are reversible heat engines. Since there are questions about how reversible real atmospheric heat engines are, their usefulness for studying real atmospheric vortices is somewhat controversial. In order to reduce this problem, a theory for convective vortices that includes irreversible processes is proposed. The paper's main result is that the proposed theory provides an expression for the pressure drop along streamlines that includes the effects of irreversible processes. It is shown that a simplified version of this expression is a generalization of Bernoulli's equation to convective circulations. It is speculated that the proposed theory not only explains the intensity, but also sheds light on other basic features of convective vortices such as their physical appearance.

  5. Generalized second law of thermodynamic in modified teleparallel theory

    Energy Technology Data Exchange (ETDEWEB)

    Zubair, M. [COMSATS Institute of Information Technology, Department of Mathematics, Lahore (Pakistan); Bahamonde, Sebastian [University College London, Department of Mathematics, London (United Kingdom); Jamil, Mubasher [National University of Sciences and Technology (NUST), Department of Mathematics, School of Natural Sciences (SNS), Islamabad (Pakistan)

    2017-07-15

    This study is conducted to examine the validity of the generalized second law of thermodynamics (GSLT) in flat FRW for modified teleparallel gravity involving coupling between a scalar field with the torsion scalar T and the boundary term B = 2∇{sub μ}T{sup μ}. This theory is very useful, since it can reproduce other important well-known scalar field theories in suitable limits. The validity of the first and second law of thermodynamics at the apparent horizon is discussed for any coupling. As examples, we have also explored the validity of those thermodynamics laws in some new cosmological solutions under the theory. Additionally, we have also considered the logarithmic entropy corrected relation and discuss the GSLT at the apparent horizon. (orig.)

  6. Generalized second law of thermodynamic in modified teleparallel theory

    International Nuclear Information System (INIS)

    Zubair, M.; Bahamonde, Sebastian; Jamil, Mubasher

    2017-01-01

    This study is conducted to examine the validity of the generalized second law of thermodynamics (GSLT) in flat FRW for modified teleparallel gravity involving coupling between a scalar field with the torsion scalar T and the boundary term B = 2∇ μ T μ . This theory is very useful, since it can reproduce other important well-known scalar field theories in suitable limits. The validity of the first and second law of thermodynamics at the apparent horizon is discussed for any coupling. As examples, we have also explored the validity of those thermodynamics laws in some new cosmological solutions under the theory. Additionally, we have also considered the logarithmic entropy corrected relation and discuss the GSLT at the apparent horizon. (orig.)

  7. Generalized Second Law of Thermodynamics in Parabolic LTB Inhomogeneous Cosmology

    International Nuclear Information System (INIS)

    Sheykhi, A.; Moradpour, H.; Sarab, K. Rezazadeh; Wang, B.

    2015-01-01

    We study thermodynamics of the parabolic Lemaitre–Tolman–Bondi (LTB) cosmology supported by a perfect fluid source. This model is the natural generalization of the flat Friedmann–Robertson–Walker (FRW) universe, and describes an inhomogeneous universe with spherical symmetry. After reviewing some basic equations in the parabolic LTB cosmology, we obtain a relation for the deceleration parameter in this model. We also obtain a condition for which the universe undergoes an accelerating phase at the present time. We use the first law of thermodynamics on the apparent horizon together with the Einstein field equations to get a relation for the apparent horizon entropy in LTB cosmology. We find out that in LTB model of cosmology, the apparent horizon's entropy could be feeded by a term, which incorporates the effects of the inhomogeneity. We consider this result and get a relation for the total entropy evolution, which is used to examine the generalized second law of thermodynamics for an accelerating universe. We also verify the validity of the second law and the generalized second law of thermodynamics for a universe filled with some kinds of matters bounded by the event horizon in the framework of the parabolic LTB model. (paper)

  8. Beyond heat baths II: framework for generalized thermodynamic resource theories

    Science.gov (United States)

    Yunger Halpern, Nicole

    2018-03-01

    Thermodynamics, which describes vast systems, has been reconciled with small scales, relevant to single-molecule experiments, in resource theories. Resource theories have been used to model exchanges of energy and information. Recently, particle exchanges were modeled; and an umbrella family of thermodynamic resource theories was proposed to model diverse baths, interactions, and free energies. This paper motivates and details the family’s structure and prospective applications. How to model electrochemical, gravitational, magnetic, and other thermodynamic systems is explained. Szilárd’s engine and Landauer’s Principle are generalized, as resourcefulness is shown to be convertible not only between information and gravitational energy, but also among diverse degrees of freedom. Extensive variables are associated with quantum operators that might fail to commute, introducing extra nonclassicality into thermodynamic resource theories. An early version of this paper partially motivated the later development of noncommutative thermalization. This generalization expands the theories’ potential for modeling realistic systems with which small-scale statistical mechanics might be tested experimentally.

  9. Thermodynamic data development using the solubility method (Joint research)

    International Nuclear Information System (INIS)

    Rai, Dhanpat; Yui, Mikazu

    2013-05-01

    The solubility method is one of the most powerful tools to obtain reliable thermodynamic data for 1) solubility products of discrete solids and double salts, 2) complexation constants for various ligands, 3) development of data in a wide range of pH values, 4) evaluation of data for metals that form very insoluble solids (e.g. tetravalent actinides), 5) determining solubility-controlling solids in different types of wastes and 6) elevated temperatures for redox sensitive systems. This document is focused on describing various aspects of obtaining thermodynamic data using the solubility method. This manuscript deals with various aspects of conducting solubility studies, including selecting the study topic, modeling to define important variables, selecting the range of variables and experimental parameters, anticipating results, general equipment requirements, conducting experiments, and interpreting experimental data. (author)

  10. Kinetic theory of nonequilibrium ensembles, irreversible thermodynamics, and generalized hydrodynamics

    CERN Document Server

    Eu, Byung Chan

    2016-01-01

    This book presents the fundamentals of irreversible thermodynamics for nonlinear transport processes in gases and liquids, as well as for generalized hydrodynamics extending the classical hydrodynamics of Navier, Stokes, Fourier, and Fick. Together with its companion volume on relativistic theories, it provides a comprehensive picture of the kinetic theory formulated from the viewpoint of nonequilibrium ensembles in both nonrelativistic and, in Vol. 2, relativistic contexts. Theories of macroscopic irreversible processes must strictly conform to the thermodynamic laws at every step and in all approximations that enter their derivation from the mechanical principles. Upholding this as the inviolable tenet, the author develops theories of irreversible transport processes in fluids (gases or liquids) on the basis of irreversible kinetic equations satisfying the H theorem. They apply regardless of whether the processes are near to or far removed from equilibrium, or whether they are linear or nonlinear with respe...

  11. Semiclassical methods in curved spacetime and black hole thermodynamics

    International Nuclear Information System (INIS)

    Camblong, Horacio E.; Ordonez, Carlos R.

    2005-01-01

    Improved semiclassical techniques are developed and applied to a treatment of a real scalar field in a D-dimensional gravitational background. This analysis, leading to a derivation of the thermodynamics of black holes, is based on the simultaneous use of (i) a near-horizon description of the scalar field in terms of conformal quantum mechanics; (ii) a novel generalized WKB framework; and (iii) curved-spacetime phase-space methods. In addition, this improved semiclassical approach is shown to be asymptotically exact in the presence of hierarchical expansions of a near-horizon type. Most importantly, this analysis further supports the claim that the thermodynamics of black holes is induced by their near-horizon conformal invariance

  12. Modelling of phase diagrams and thermodynamic properties using Calphad method – Development of thermodynamic databases

    Czech Academy of Sciences Publication Activity Database

    Kroupa, Aleš

    2013-01-01

    Roč. 66, JAN (2013), s. 3-13 ISSN 0927-0256 R&D Projects: GA MŠk(CZ) OC08053 Institutional support: RVO:68081723 Keywords : Calphad method * phase diagram modelling * thermodynamic database development Subject RIV: BJ - Thermodynamics Impact factor: 1.879, year: 2013

  13. Bound on viscosity and the generalized second law of thermodynamics

    International Nuclear Information System (INIS)

    Fouxon, Itzhak; Betschart, Gerold; Bekenstein, Jacob D.

    2008-01-01

    We describe a new paradox for ideal fluids. It arises in the accretion of an ideal fluid onto a black hole, where, under suitable boundary conditions, the flow can violate the generalized second law of thermodynamics. The paradox indicates that there is in fact a lower bound to the correlation length of any real fluid, the value of which is determined by the thermodynamic properties of that fluid. We observe that the universal bound on entropy, itself suggested by the generalized second law, puts a lower bound on the correlation length of any fluid in terms of its specific entropy. With the help of a new, efficient estimate for the viscosity of liquids, we argue that this also means that viscosity is bounded from below in a way reminiscent of the conjectured Kovtun-Son-Starinets lower bound on the ratio of viscosity to entropy density. We conclude that much light may be shed on the Kovtun-Son-Starinets bound by suitable arguments based on the generalized second law

  14. New thought experiment to test the generalized second law of thermodynamics

    International Nuclear Information System (INIS)

    Matsas, George E.A.; Rocha da Silva, Andre R.

    2005-01-01

    We propose an extension of the original thought experiment proposed by Geroch, which sparked much of the actual debate and interest on black hole thermodynamics, and show that the generalized second law of thermodynamics is in compliance with it

  15. A Thermodynamically General Theory for Convective Circulations and Vortices

    Science.gov (United States)

    Renno, N. O.

    2007-12-01

    Convective circulations and vortices are common features of atmospheres that absorb low-entropy-energy at higher temperatures than they reject high-entropy-energy to space. These circulations range from small to planetary-scale and play an important role in the vertical transport of heat, momentum, and tracer species. Thus, the development of theoretical models for convective phenomena is important to our understanding of many basic features of planetary atmospheres. A thermodynamically general theory for convective circulations and vortices is proposed. The theory includes irreversible processes and quantifies the pressure drop between the environment and any point in a convective updraft. The article's main result is that the proposed theory provides an expression for the pressure drop along streamlines or streamtubes that is a generalization of Bernoulli's equation to convective circulations. We speculate that the proposed theory not only explains the intensity, but also shed light on other basic features of convective circulations and vortices.

  16. On the thermodynamic properties of the generalized Gaussian core model

    Directory of Open Access Journals (Sweden)

    B.M.Mladek

    2005-01-01

    Full Text Available We present results of a systematic investigation of the properties of the generalized Gaussian core model of index n. The potential of this system interpolates via the index n between the potential of the Gaussian core model and the penetrable sphere system, thereby varying the steepness of the repulsion. We have used both conventional and self-consistent liquid state theories to calculate the structural and thermodynamic properties of the system; reference data are provided by computer simulations. The results indicate that the concept of self-consistency becomes indispensable to guarantee excellent agreement with simulation data; in particular, structural consistency (in our approach taken into account via the zero separation theorem is obviously a very important requirement. Simulation results for the dimensionless equation of state, β P / ρ, indicate that for an index-value of 4, a clustering transition, possibly into a structurally ordered phase might set in as the system is compressed.

  17. General approach to the testing of binary solubility systems for thermodynamic consistency. Consolidated Fuel Reprocessing Program

    International Nuclear Information System (INIS)

    Hamm, L.L.; Van Brunt, V.

    1982-08-01

    A comparison of implicit Runge-Kutta and orthogonal collocation methods is made for the numerical solution to the ordinary differential equation which describes the high-pressure vapor-liquid equilibria of a binary system. The systems of interest are limited to binary solubility systems where one of the components is supercritical and exists as a noncondensable gas in the pure state. Of the two methods - implicit Runge-Kuta and orthogonal collocation - this paper attempts to present some preliminary but not necessarily conclusive results that the implicit Runge-Kutta method is superior for the solution to the ordinary differential equation utilized in the thermodynamic consistency testing of binary solubility systems. Due to the extreme nonlinearity of thermodynamic properties in the region near the critical locus, an extended cubic spline fitting technique is devised for correlating the P-x data. The least-squares criterion is employed in smoothing the experimental data. Even though the derivation is presented specifically for the correlation of P-x data, the technique could easily be applied to any thermodynamic data by changing the endpoint requirements. The volumetric behavior of the systems must be given or predicted in order to perform thermodynamic consistency tests. A general procedure is developed for predicting the volumetric behavior required and some indication as to the expected limit of accuracy is given

  18. Methods for thermodynamic evaluation of battery state of health

    Science.gov (United States)

    Yazami, Rachid; McMenamin, Joseph; Reynier, Yvan; Fultz, Brent T

    2013-05-21

    Described are systems and methods for accurately characterizing thermodynamic and materials properties of electrodes and battery systems and for characterizing the state of health of electrodes and battery systems. Measurement of physical attributes of electrodes and batteries corresponding to thermodynamically stabilized electrode conditions permit determination of thermodynamic parameters, including state functions such as the Gibbs free energy, enthalpy and entropy of electrode/electrochemical cell reactions, that enable prediction of important performance attributes of electrode materials and battery systems, such as energy, power density, current rate, cycle life and state of health. Also provided are systems and methods for charging a battery according to its state of health.

  19. Teaching Chemical Equilibrium and Thermodynamics in Undergraduate General Chemistry Classes.

    Science.gov (United States)

    Banerjee, Anil C.

    1995-01-01

    Discusses some of the conceptual difficulties encountered by undergraduate students in learning certain aspects of chemical equilibrium and thermodynamics. Discusses teaching strategies for dealing with these difficulties. (JRH)

  20. Thermodynamics

    CERN Document Server

    Fermi, Enrico

    1956-01-01

    Indisputably, this is a modern classic of science. Based on a course of lectures delivered by the author at Columbia University, the text is elementary in treatment and remarkable for its clarity and organization. Although it is assumed that the reader is familiar with the fundamental facts of thermometry and calorimetry, no advanced mathematics beyond calculus is assumed.Partial contents: thermodynamic systems, the first law of thermodynamics (application, adiabatic transformations), the second law of thermodynamics (Carnot cycle, absolute thermodynamic temperature, thermal engines), the entr

  1. Generalized second law of thermodynamics in f(T) gravity

    Energy Technology Data Exchange (ETDEWEB)

    Karami, K.; Abdolmaleki, A., E-mail: KKarami@uok.ac.ir, E-mail: AAbdolmaleki@uok.ac.ir [Department of Physics, University of Kurdistan, Pasdaran St., Sanandaj (Iran, Islamic Republic of)

    2012-04-01

    We investigate the validity of the generalized second law (GSL) of gravitational thermodynamics in the framework of f(T) modified teleparallel gravity. We consider a spatially flat FRW universe containing only the pressureless matter. The boundary of the universe is assumed to be enclosed by the Hubble horizon. For two viable f(T) models containing f(T) = T+μ{sub 1}((−T)){sup n} and f(T) = T−μ{sub 2}T(1−e{sup βT{sub 0}/T}), we first calculate the effective equation of state and deceleration parameters. Then, (we investigate the null and strong energy conditions and conclude that a sudden future singularity appears in both models. Furthermore, using a cosmographic analysis we check the viability of two models. Finally, we examine the validity of the GSL and find that for both models it) is satisfied from the early times to the present epoch. But in the future, the GSL is violated for the special ranges of the torsion scalar T.

  2. A general maximum entropy framework for thermodynamic variational principles

    International Nuclear Information System (INIS)

    Dewar, Roderick C.

    2014-01-01

    Minimum free energy principles are familiar in equilibrium thermodynamics, as expressions of the second law. They also appear in statistical mechanics as variational approximation schemes, such as the mean-field and steepest-descent approximations. These well-known minimum free energy principles are here unified and extended to any system analyzable by MaxEnt, including non-equilibrium systems. The MaxEnt Lagrangian associated with a generic MaxEnt distribution p defines a generalized potential Ψ for an arbitrary probability distribution p-hat, such that Ψ is a minimum at (p-hat) = p. Minimization of Ψ with respect to p-hat thus constitutes a generic variational principle, and is equivalent to minimizing the Kullback-Leibler divergence between p-hat and p. Illustrative examples of min–Ψ are given for equilibrium and non-equilibrium systems. An interpretation of changes in Ψ is given in terms of the second law, although min–Ψ itself is an intrinsic variational property of MaxEnt that is distinct from the second law

  3. A general maximum entropy framework for thermodynamic variational principles

    Energy Technology Data Exchange (ETDEWEB)

    Dewar, Roderick C., E-mail: roderick.dewar@anu.edu.au [Research School of Biology, The Australian National University, Canberra ACT 0200 (Australia)

    2014-12-05

    Minimum free energy principles are familiar in equilibrium thermodynamics, as expressions of the second law. They also appear in statistical mechanics as variational approximation schemes, such as the mean-field and steepest-descent approximations. These well-known minimum free energy principles are here unified and extended to any system analyzable by MaxEnt, including non-equilibrium systems. The MaxEnt Lagrangian associated with a generic MaxEnt distribution p defines a generalized potential Ψ for an arbitrary probability distribution p-hat, such that Ψ is a minimum at (p-hat) = p. Minimization of Ψ with respect to p-hat thus constitutes a generic variational principle, and is equivalent to minimizing the Kullback-Leibler divergence between p-hat and p. Illustrative examples of min–Ψ are given for equilibrium and non-equilibrium systems. An interpretation of changes in Ψ is given in terms of the second law, although min–Ψ itself is an intrinsic variational property of MaxEnt that is distinct from the second law.

  4. Thermodynamic Product Relations for Generalized Regular Black Hole

    International Nuclear Information System (INIS)

    Pradhan, Parthapratim

    2016-01-01

    We derive thermodynamic product relations for four-parametric regular black hole (BH) solutions of the Einstein equations coupled with a nonlinear electrodynamics source. The four parameters can be described by the mass (m), charge (q), dipole moment (α), and quadrupole moment (β), respectively. We study its complete thermodynamics. We compute different thermodynamic products, that is, area product, BH temperature product, specific heat product, and Komar energy product, respectively. Furthermore, we show some complicated function of horizon areas that is indeed mass-independent and could turn out to be universal.

  5. Thermodynamic analysis of absorption refrigeration cycles using the second law of thermodynamics method

    Energy Technology Data Exchange (ETDEWEB)

    Aphornratana, S; Eames, I W [Sheffield Univ. (United Kingdom). Dept. of Mechanical and Process Engineering

    1995-05-01

    The paper provides an easy to follow description of the second law (of thermodynamics) method as applied to a single-effect absorption refrigerator cycle. Results are presented in a novel graphical format, which aids insight and understanding of those factors that most affect the performance of absorption refrigerators, and which in turn provides strong indicators for the direction of future research. A novel method of calculating the entropy of lithium bromide solutions is offered. (author)

  6. Generalized Laws of Black Hole Thermodynamics and Quantum Conservation Laws on Hawking Radiation Process

    OpenAIRE

    Wu, S. Q.; Cai, X.

    2000-01-01

    Four classical laws of black hole thermodynamics are extended from exterior (event) horizon to interior (Cauchy) horizon. Especially, the first law of classical thermodynamics for Kerr-Newman black hole (KNBH) is generalized to those in quantum form. Then five quantum conservation laws on the KNBH evaporation effect are derived in virtue of thermodynamical equilibrium conditions. As a by-product, Bekenstein-Hawking's relation $ S=A/4 $ is exactly recovered.

  7. Generalized laws of black-hole thermodynamics and quantum conservation laws on Hawking radiation process

    International Nuclear Information System (INIS)

    Wu, S.Q.; Cai, X.

    2000-01-01

    Four classical laws of black-hole thermodynamics are extended from exterior (event) horizon to interior (Cauchy) horizon. Especially, the first law of classical thermodynamics for Kerr-Newman black hole (KNBH) is generalized to those in quantum form. Then five quantum conservation laws on the KNBH evaporation effect are derived in virtue of thermodynamical equilibrium conditions. As a by-product, Bekenstein-Haw king's relation S=A/4 is exactly recovered

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

    Science.gov (United States)

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

    2015-02-01

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

  9. A general thermodynamical description of the event horizon in the FRW universe

    International Nuclear Information System (INIS)

    Tu, Fei-Quan; Chen, Yi-Xin

    2016-01-01

    The Friedmann equation in the Friedmann-Robertson-Walker (FRW) universe with any spatial curvature is derived from the first law of thermodynamics on the event horizon. The key idea is to redefine a Hawking temperature on the event horizon. Furthermore, we obtain the evolution equations of the universe including the quantum correction and explore the evolution of the universe in f(R) gravity. In addition, we also investigate the generalized second law of thermodynamics in Einstein gravity and f(R) gravity. This perspective also implies that the first law of thermodynamics on the event horizon has a general description in respect of the evolution of the FRW universe. (orig.)

  10. Thermodynamics

    International Nuclear Information System (INIS)

    Zanchini, E.

    1988-01-01

    The definition of energy, in thermodynamics, is dependent by starting operative definitions of the basic concepts of physics on which it rests, such as those of isolated systems, ambient of a system, separable system and set of separable states. Then the definition of energy is rigorously extended to open systems. The extension gives a clear physical meaning to the concept of energy difference between two states with arbitrary different compositions

  11. The Generalized Sturmian Method

    DEFF Research Database (Denmark)

    Avery, James Emil

    2011-01-01

    these ideas clearly so that they become more accessible. By bringing together these non-standard methods, the book intends to inspire graduate students, postdoctoral researchers and academics to think of novel approaches. Is there a method out there that we have not thought of yet? Can we design a new method...... generations of researchers were left to work out how to achieve this ambitious goal for molecular systems of ever-increasing size. This book focuses on non-mainstream methods to solve the molecular electronic Schrödinger equation. Each method is based on a set of core ideas and this volume aims to explain...

  12. Stability analysis of black holes via a catastrophe theory and black hole thermodynamics in generalized theories of gravity

    International Nuclear Information System (INIS)

    Tamaki, Takashi; Torii, Takashi; Maeda, Kei-ichi

    2003-01-01

    We perform a linear perturbation analysis for black hole solutions with a 'massive' Yang-Mills field (the Proca field) in Brans-Dicke theory and find that the results are quite consistent with those via catastrophe theory where thermodynamic variables play an intrinsic role. Based on this observation, we show the general relation between these two methods in generalized theories of gravity which are conformally related to the Einstein-Hilbert action

  13. General thermodynamic performance of irreversible absorption heat pump

    International Nuclear Information System (INIS)

    Zhao Xiling; Fu Lin; Zhang Shigang

    2011-01-01

    The absorption heat pump (AHP) was studied with thermodynamics. A four reservoirs model of absorption heat pump was established considering the heat resistance, heat leak and the internal irreversibility. The reasonable working regions, the performance effects of irreversibility, heat leak and the correlation of four components were studied. When studying the effects of internal irreversibility, two internal irreversibility parameters (I he for generator-absorber assembly and I re for evaporator-condenser assembly) were introduced to distinguish the different effects. When studying the heat transfer relations of four components, a universal relationship between the main parameters were deduced. The results which have more realized meaning show that, the reduction of the friction, heat loss, and internal dissipations of the evaporator-condenser assembly are more important than its reduction of generator-absorber assembly, and lessening the heat leak of generator are more important than its reduction of other components to improve the AHP performance.

  14. A Systematic Identification Method for Thermodynamic Property Modelling

    DEFF Research Database (Denmark)

    Ana Perederic, Olivia; Cunico, Larissa; Sarup, Bent

    2017-01-01

    In this work, a systematic identification method for thermodynamic property modelling is proposed. The aim of the method is to improve the quality of phase equilibria prediction by group contribution based property prediction models. The method is applied to lipid systems where the Original UNIFAC...... model is used. Using the proposed method for estimating the interaction parameters using only VLE data, a better phase equilibria prediction for both VLE and SLE was obtained. The results were validated and compared with the original model performance...

  15. Generalized subspace correction methods

    Energy Technology Data Exchange (ETDEWEB)

    Kolm, P. [Royal Institute of Technology, Stockholm (Sweden); Arbenz, P.; Gander, W. [Eidgenoessiche Technische Hochschule, Zuerich (Switzerland)

    1996-12-31

    A fundamental problem in scientific computing is the solution of large sparse systems of linear equations. Often these systems arise from the discretization of differential equations by finite difference, finite volume or finite element methods. Iterative methods exploiting these sparse structures have proven to be very effective on conventional computers for a wide area of applications. Due to the rapid development and increasing demand for the large computing powers of parallel computers, it has become important to design iterative methods specialized for these new architectures.

  16. The evaluation of some thermodynamic parameters by RIA method

    International Nuclear Information System (INIS)

    Dorobantu, I. I.; Cucu Delia-Irina

    2001-01-01

    The present paper evaluates some of thermodynamic parameters by using RIA (radioimmunoassay) method. The RIA systems studied were: 1) antiprogesterone antibody-progesterone- 3 H; 2) antiprogesterone antibody-progesterone- 125 I. The antigen (progesterone) was labelled with 3 H, in the first case, and 125 I in the second one (progesterone- 125 I was progesterone-6-S-CH 2 -CO-histamine- 125 I). RIA reactions were developed at two temperatures: 277 K and 296 K. Samples of antiprogesterone antibodies and labelled progesterone were incubated with different amounts of unlabeled progesterone. The immune complex was precipitated after reaching the chemical equilibrium and its radioactivity measured at γ-counter. By the radioactive measurements, the affinity constants (K S ) were estimated. The values of the affinity constants were used to estimate the thermodynamic parameters of the systems, such as: enthalpy (ΔH), Gibbs energy (ΔG) and entropy (ΔS). (authors)

  17. Generalized Second Law of Thermodynamics in Wormhole Geometry with Logarithmic Correction

    International Nuclear Information System (INIS)

    Faiz-ur-Rahman; Salahuddin; Akbar, M.

    2011-01-01

    We construct various cases for validity of the generalized second law (GSL) of thermodynamics by assuming the logarithmic correction to the horizon entropy of an evolving wormhole. It is shown that the GSL is always respected for α 0 ≤ 0, whereas for α 0 > 0 the GSL is respected only if πr 2 A+ /ℏ < α. (general)

  18. Thermodynamics of a class of regular black holes with a generalized uncertainty principle

    Science.gov (United States)

    Maluf, R. V.; Neves, Juliano C. S.

    2018-05-01

    In this article, we present a study on thermodynamics of a class of regular black holes. Such a class includes Bardeen and Hayward regular black holes. We obtained thermodynamic quantities like the Hawking temperature, entropy, and heat capacity for the entire class. As part of an effort to indicate some physical observable to distinguish regular black holes from singular black holes, we suggest that regular black holes are colder than singular black holes. Besides, contrary to the Schwarzschild black hole, that class of regular black holes may be thermodynamically stable. From a generalized uncertainty principle, we also obtained the quantum-corrected thermodynamics for the studied class. Such quantum corrections provide a logarithmic term for the quantum-corrected entropy.

  19. Generalized second law of thermodynamics for non-canonical scalar field model with corrected-entropy

    International Nuclear Information System (INIS)

    Das, Sudipta; Mamon, Abdulla Al; Debnath, Ujjal

    2015-01-01

    In this work, we have considered a non-canonical scalar field dark energy model in the framework of flat FRW background. It has also been assumed that the dark matter sector interacts with the non-canonical dark energy sector through some interaction term. Using the solutions for this interacting non-canonical scalar field dark energy model, we have investigated the validity of generalized second law (GSL) of thermodynamics in various scenarios using first law and area law of thermodynamics. For this purpose, we have assumed two types of horizons viz apparent horizon and event horizon for the universe and using first law of thermodynamics, we have examined the validity of GSL on both apparent and event horizons. Next, we have considered two types of entropy-corrections on apparent and event horizons. Using the modified area law, we have examined the validity of GSL of thermodynamics on apparent and event horizons under some restrictions of model parameters. (orig.)

  20. Thermodynamic laws for generalized f(R) gravity with curvature-matter coupling

    International Nuclear Information System (INIS)

    Wu Yabo; Zhao Yueyue; Cai Ronggen; Lu Jianbo; Lu Junwang; Gao Xiaojing

    2012-01-01

    The first law and the generalized second law (GSL) of thermodynamics for the generalized f(R) gravity with curvature-matter coupling are studied in the spatially homogeneous, isotropic FRW universe. The research results show that the field equations of the generalized f(R) gravity with curvature-matter coupling can be cast to the form of the first law of thermodynamics with the so-called the entropy production terms dS ¯ and the GSL can be given by considering the FRW universe filled only with ordinary matter enclosed by the dynamical apparent horizon with the Hawking temperature. Furthermore, as a concrete example, by utilizing the GSL the constraints on the gravitational model with f 1 (R)=R+αR l and f 2 (R)=R m are also discussed. It is worth noting these results given by us are quite general and can degenerate to the ones in Einstein's general relativity and pure f(R) gravity with non-coupling and non-minimal coupling as special cases. Comparing with the case of Einstein's general relativity, the appearance of the entropy production term dS ¯ in the first law of thermodynamics demonstrates that the horizon thermodynamics is non-equilibrium one for generalized f(R) gravity with curvature-matter coupling, which is consistent with the arguments given in Akbar and Cai (2007) [13] and Eling et al. (2006) [18].

  1. Local thermodynamics and the generalized Gibbs-Duhem equation in systems with long-range interactions.

    Science.gov (United States)

    Latella, Ivan; Pérez-Madrid, Agustín

    2013-10-01

    The local thermodynamics of a system with long-range interactions in d dimensions is studied using the mean-field approximation. Long-range interactions are introduced through pair interaction potentials that decay as a power law in the interparticle distance. We compute the local entropy, Helmholtz free energy, and grand potential per particle in the microcanonical, canonical, and grand canonical ensembles, respectively. From the local entropy per particle we obtain the local equation of state of the system by using the condition of local thermodynamic equilibrium. This local equation of state has the form of the ideal gas equation of state, but with the density depending on the potential characterizing long-range interactions. By volume integration of the relation between the different thermodynamic potentials at the local level, we find the corresponding equation satisfied by the potentials at the global level. It is shown that the potential energy enters as a thermodynamic variable that modifies the global thermodynamic potentials. As a result, we find a generalized Gibbs-Duhem equation that relates the potential energy to the temperature, pressure, and chemical potential. For the marginal case where the power of the decaying interaction potential is equal to the dimension of the space, the usual Gibbs-Duhem equation is recovered. As examples of the application of this equation, we consider spatially uniform interaction potentials and the self-gravitating gas. We also point out a close relationship with the thermodynamics of small systems.

  2. Generalized thermodynamics of phase equilibria in scalar active matter

    Science.gov (United States)

    Solon, Alexandre P.; Stenhammar, Joakim; Cates, Michael E.; Kafri, Yariv; Tailleur, Julien

    2018-02-01

    Motility-induced phase separation (MIPS) arises generically in fluids of self-propelled particles when interactions lead to a kinetic slowdown at high densities. Starting from a continuum description of scalar active matter akin to a generalized Cahn-Hilliard equation, we give a general prescription for the mean densities of coexisting phases in flux-free steady states that amounts, at a hydrodynamics scale, to extremizing an effective free energy. We illustrate our approach on two well-known models: self-propelled particles interacting either through a density-dependent propulsion speed or via direct pairwise forces. Our theory accounts quantitatively for their phase diagrams, providing a unified description of MIPS.

  3. Does the validity of the first law of thermodynamics imply that the generalized second law of thermodynamics of the universe is bounded by the event horizon?

    International Nuclear Information System (INIS)

    Mazumder, Nairwita; Chakraborty, Subenoy

    2009-01-01

    In this work we examine the validity of the generalized second law of thermodynamics of the universe with the event horizon as the boundary assuming the first law of thermodynamics. We consider a homogeneous and isotropic model of the universe, filled with perfect fluid having an arbitrary equation of state. We study the validity of the generalized second law both in Einstein and Einstein-Gauss-Bonnet (EGB) gravity.

  4. Kinetic theory of nonequilibrium ensembles, irreversible thermodynamics, and generalized hydrodynamics

    CERN Document Server

    Eu, Byung Chan

    2016-01-01

    This textbook provides a comprehensive introduction to nature-inspired metaheuristic methods for search and optimization, including the latest trends in evolutionary algorithms and other forms of natural computing. Over 100 different types of these methods are discussed in detail. The authors emphasize non-standard optimization problems and utilize a natural approach to the topic, moving from basic notions to more complex ones. An introductory chapter covers the necessary biological and mathematical backgrounds for understanding the main material. Subsequent chapters then explore almost all of the major metaheuristics for search and optimization created based on natural phenomena, including simulated annealing, recurrent neural networks, genetic algorithms and genetic programming, differential evolution, memetic algorithms, particle swarm optimization, artificial immune systems, ant colony optimization, tabu search and scatter search, bee and bacteria foraging algorithms, harmony search, biomolecular computin...

  5. Thermodynamics and general relativity could determine the symmetry of the universe

    International Nuclear Information System (INIS)

    Bayin, S.S.

    1986-01-01

    Behavior of black hole parameters (area, surface gravity, and so on), like certain thermodynamic quantities (entropy, temperature, and so on), motivated Bekenstein to conjecture the existence of black hole thermodynamics. Later, the discovery of black hole radiation by Hawking established the physical link between these parameters and their thermodynamic counterparts. However, despite the success of black hole thermodynamics, the relation between general relativity and thermodynamics remains to be established for more general metrics. In this paper, in order to explore this relation the author considers the possibility of the Bianchi symmetry of a Friedmann model changing as the universe evolves. The suggestive model he uses is the one in which the radius of curvature of the three-dimensional space is treated like the inverse of the temperature and where rho(P,T) plays the role of the Gibbs potential energy density. He shows that for the transitions between Bianchi I and V and Bianchi I and IX symmetric Friedmann models, there is only one Gibbs function and the transformation is of second order. For the transformations between Bianchi V and Bianchi IV symmetric models, he has two distinct Gibbs functions and in general this leads us to first order phase transitions. These conclusions are obtained independently of the details of the local equation of state. He also discusses two specific cases to demonstrate some of the properties of the model. One of these properties is that this model gives us a new way of determining the symmetry of the universe. By using a well-known equation of state (P = αrho), he shows that with respect to the thermodynamics he has defined, it is advantageous for the universe to be open (Bianchi V symmetric)

  6. Generalized multivariate Fokker-Planck equations derived from kinetic transport theory and linear nonequilibrium thermodynamics

    International Nuclear Information System (INIS)

    Frank, T.D.

    2002-01-01

    We study many particle systems in the context of mean field forces, concentration-dependent diffusion coefficients, generalized equilibrium distributions, and quantum statistics. Using kinetic transport theory and linear nonequilibrium thermodynamics we derive for these systems a generalized multivariate Fokker-Planck equation. It is shown that this Fokker-Planck equation describes relaxation processes, has stationary maximum entropy distributions, can have multiple stationary solutions and stationary solutions that differ from Boltzmann distributions

  7. Methods for quantifying T cell receptor binding affinities and thermodynamics

    Science.gov (United States)

    Piepenbrink, Kurt H.; Gloor, Brian E.; Armstrong, Kathryn M.; Baker, Brian M.

    2013-01-01

    αβ T cell receptors (TCRs) recognize peptide antigens bound and presented by class I or class II major histocompatibility complex (MHC) proteins. Recognition of a peptide/MHC complex is required for initiation and propagation of a cellular immune response, as well as the development and maintenance of the T cell repertoire. Here we discuss methods to quantify the affinities and thermodynamics of interactions between soluble ectodomains of TCRs and their peptide/MHC ligands, focusing on titration calorimetry, surface plasmon resonance, and fluorescence anisotropy. As TCRs typically bind ligand with weak-to-moderate affinities, we focus the discussion on means to enhance the accuracy and precision of low affinity measurements. In addition to further elucidating the biology of the T cell mediated immune response, more reliable low affinity measurements will aid with more probing studies with mutants or altered peptides that can help illuminate the physical underpinnings of how TCRs achieve their remarkable recognition properties. PMID:21609868

  8. Basic Thermodynamics

    International Nuclear Information System (INIS)

    Duthil, P

    2014-01-01

    The goal of this paper is to present a general thermodynamic basis that is useable in the context of superconductivity and particle accelerators. The first part recalls the purpose of thermodynamics and summarizes its important concepts. Some applications, from cryogenics to magnetic systems, are covered. In the context of basic thermodynamics, only thermodynamic equilibrium is considered

  9. Basic Thermodynamics

    Energy Technology Data Exchange (ETDEWEB)

    Duthil, P [Orsay, IPN (France)

    2014-07-01

    The goal of this paper is to present a general thermodynamic basis that is useable in the context of superconductivity and particle accelerators. The first part recalls the purpose of thermodynamics and summarizes its important concepts. Some applications, from cryogenics to magnetic systems, are covered. In the context of basic thermodynamics, only thermodynamic equilibrium is considered.

  10. A general approach to the testing of binary solubility systems for thermodynamic consistency. Consolidated Fuel Reprocessing Program

    Science.gov (United States)

    Hamm, L. L.; Vanbrunt, V.

    1982-08-01

    The numerical solution to the ordinary differential equation which describes the high-pressure vapor-liquid equilibria of a binary system where one of the components is supercritical and exists as a noncondensable gas in the pure state is considered with emphasis on the implicit Runge-Kuta and orthogonal collocation methods. Some preliminary results indicate that the implicit Runge-Kutta method is superior. Due to the extreme nonlinearity of thermodynamic properties in the region near the critical locus, and extended cubic spline fitting technique is devised for correlating the P-x data. The least-squares criterion is employed in smoothing the experimental data. The technique could easily be applied to any thermodynamic data by changing the endpoint requirements. The volumetric behavior of the systems must be given or predicted in order to perform thermodynamic consistency tests. A general procedure is developed for predicting the volumetric behavior required and some indication as to the expected limit of accuracy is given.

  11. Method of core thermodynamic reliability determination in pressurized water reactors

    Energy Technology Data Exchange (ETDEWEB)

    Ackermann, G.; Horche, W. (Ingenieurhochschule Zittau (German Democratic Republic). Sektion Kraftwerksanlagenbau und Energieumwandlung)

    1983-01-01

    A statistical model appropriate to determine the thermodynamic reliability and the power-limiting parameter of PWR cores is described for cases of accidental transients. The model is compared with the hot channel model hitherto applied.

  12. Method of core thermodynamic reliability determination in pressurized water reactors

    International Nuclear Information System (INIS)

    Ackermann, G.; Horche, W.

    1983-01-01

    A statistical model appropriate to determine the thermodynamic reliability and the power-limiting parameter of PWR cores is described for cases of accidental transients. The model is compared with the hot channel model hitherto applied. (author)

  13. Generalized atmospheric Rosenbluth methods (GARM)

    International Nuclear Information System (INIS)

    Rechnitzer, A; Janse van Rensburg, E J

    2008-01-01

    We show that the classical Rosenbluth method for sampling self-avoiding walks (Hammersley and Morton 1954 J. R. Stat. Soc. B 16 23, Rosenbluth and Rosenbluth 1955 J. Chem. Phys. 23 356) can be extended to a general algorithm for sampling many families of objects, including self-avoiding polygons. The implementation relies on an elementary move which is a generalization of kinetic growth; rather than only appending edges to the endpoint, edges may be inserted at any vertex provided the resulting objects still lie within the same family. This gives, for the first time, a kinetic growth algorithm for sampling self-avoiding polygons. We implement this method using pruning and enrichment (Grassberger 1997 Phys. Rev. E 56 3682) to sample self-avoiding walks and polygons. The algorithm can be further extended by mixing it with length-preserving moves, such as pivots and crank-shaft moves. (fast track communication)

  14. A general framework for thermodynamically consistent parameterization and efficient sampling of enzymatic reactions.

    Directory of Open Access Journals (Sweden)

    Pedro Saa

    2015-04-01

    Full Text Available Kinetic models provide the means to understand and predict the dynamic behaviour of enzymes upon different perturbations. Despite their obvious advantages, classical parameterizations require large amounts of data to fit their parameters. Particularly, enzymes displaying complex reaction and regulatory (allosteric mechanisms require a great number of parameters and are therefore often represented by approximate formulae, thereby facilitating the fitting but ignoring many real kinetic behaviours. Here, we show that full exploration of the plausible kinetic space for any enzyme can be achieved using sampling strategies provided a thermodynamically feasible parameterization is used. To this end, we developed a General Reaction Assembly and Sampling Platform (GRASP capable of consistently parameterizing and sampling accurate kinetic models using minimal reference data. The former integrates the generalized MWC model and the elementary reaction formalism. By formulating the appropriate thermodynamic constraints, our framework enables parameterization of any oligomeric enzyme kinetics without sacrificing complexity or using simplifying assumptions. This thermodynamically safe parameterization relies on the definition of a reference state upon which feasible parameter sets can be efficiently sampled. Uniform sampling of the kinetics space enabled dissecting enzyme catalysis and revealing the impact of thermodynamics on reaction kinetics. Our analysis distinguished three reaction elasticity regions for common biochemical reactions: a steep linear region (0> ΔGr >-2 kJ/mol, a transition region (-2> ΔGr >-20 kJ/mol and a constant elasticity region (ΔGr <-20 kJ/mol. We also applied this framework to model more complex kinetic behaviours such as the monomeric cooperativity of the mammalian glucokinase and the ultrasensitive response of the phosphoenolpyruvate carboxylase of Escherichia coli. In both cases, our approach described appropriately not only

  15. THERMODYNAMIC ANALYSIS OF CARBON SEQUESTRATION METHODS IN LIGNITE POWER PLANTS

    International Nuclear Information System (INIS)

    Koroneos J. Christopher; Sakiltzis Christos; Rovas C. Dimitrios

    2008-01-01

    The green house effect is a very pressing issue of our times due to the big impact it will have in the future of life in our planet. The temperature increase of the earth which is the major impact of the greenhouse effect may change forever the climate and the way of life in many countries. It may lead to the reduction of agricultural production and at the end to famine, in several nations. The minimization of CO2 emissions and the introduction of new energy sources is the only solution to the catastrophe that is coming if inaction prevails. The objective of this work is to analyze the methods of the CO2 removal from the flue gases of power plants that use solid fuels. It is especially fit to the Greek conditions where the main fuel used is lignite. Three methods have been examined and compared thermodynamically. These are: (a) Removal of CO2 from the flue gas stream by absorption, (b) The combustion of lignite with pure oxygen and (c) The gasification of lignite. The lignite used in the analysis is the Greek lignite, produced at the Western Macedonia mines. The power plant, before carbon sequestration, has an efficiency of 39%, producing 330MW of electric power. After sequestration, the CO2 is compressed to pressures between 80-110 atm, before its final disposal. In the first method, the sequestration of CO2 is done utilizing a catalyst. The operation requires electricity and high thermal load which is received from low pressure steam extracted from the turbines. Additionally, electricity is required for the compression of the CO2 to 100 bars. This leads to a lower efficiency of the power plant by by 13%. In the second method, the lignite combustion is done with pure O2 produced at an air separation unit. The flue gasses are made up of CO2 and water vapor. This method requires electricity for carbon dioxide compression and the Air Separation unit, thus, the power plant efficiency is lowered by 26%. In the lignite gasification method, the products are a mixture of

  16. Stochastic Generalized Method of Moments

    KAUST Repository

    Yin, Guosheng; Ma, Yanyuan; Liang, Faming; Yuan, Ying

    2011-01-01

    The generalized method of moments (GMM) is a very popular estimation and inference procedure based on moment conditions. When likelihood-based methods are difficult to implement, one can often derive various moment conditions and construct the GMM objective function. However, minimization of the objective function in the GMM may be challenging, especially over a large parameter space. Due to the special structure of the GMM, we propose a new sampling-based algorithm, the stochastic GMM sampler, which replaces the multivariate minimization problem by a series of conditional sampling procedures. We develop the theoretical properties of the proposed iterative Monte Carlo method, and demonstrate its superior performance over other GMM estimation procedures in simulation studies. As an illustration, we apply the stochastic GMM sampler to a Medfly life longevity study. Supplemental materials for the article are available online. © 2011 American Statistical Association.

  17. Stochastic Generalized Method of Moments

    KAUST Repository

    Yin, Guosheng

    2011-08-16

    The generalized method of moments (GMM) is a very popular estimation and inference procedure based on moment conditions. When likelihood-based methods are difficult to implement, one can often derive various moment conditions and construct the GMM objective function. However, minimization of the objective function in the GMM may be challenging, especially over a large parameter space. Due to the special structure of the GMM, we propose a new sampling-based algorithm, the stochastic GMM sampler, which replaces the multivariate minimization problem by a series of conditional sampling procedures. We develop the theoretical properties of the proposed iterative Monte Carlo method, and demonstrate its superior performance over other GMM estimation procedures in simulation studies. As an illustration, we apply the stochastic GMM sampler to a Medfly life longevity study. Supplemental materials for the article are available online. © 2011 American Statistical Association.

  18. The generalized second law of thermodynamics in Hořava-Lifshitz cosmology

    Energy Technology Data Exchange (ETDEWEB)

    Jamil, Mubasher [Center for Advanced Mathematics and Physics, National University of Sciences and Technology, H-12, Islamabad (Pakistan); Saridakis, Emmanuel N. [Department of Physics, University of Athens, GR-15771 Athens (Greece); Setare, M.R., E-mail: mjamil@camp.nust.edu.pk, E-mail: msaridak@phys.uoa.gr, E-mail: rezakord@ipm.ir [Department of Campus of Bijar, University of Kurdistan, Takht Street, Bijar (Iran, Islamic Republic of)

    2010-11-01

    We investigate the validity of the generalized second law of thermodynamics in a universe governed by Hořava-Lifshitz gravity. Under the equilibrium assumption, that is in the late-time cosmological regime, we calculate separately the entropy time-variation for the matter fluid and, using the modified entropy relation, that of the apparent horizon itself. We find that under detailed balance the generalized second law is generally valid for flat and closed geometry and it is conditionally valid for an open universe, while beyond detailed balance it is only conditionally valid for all curvatures. Furthermore, we also follow the effective approach showing that it can lead to misleading results. The non-complete validity of the generalized second law could either provide a suggestion for its different application, or act as an additional problematic feature of Hořava-Lifshitz gravity.

  19. A Practical and Fast Method To Predict the Thermodynamic Preference of omega-Transaminase-Based Transformations

    DEFF Research Database (Denmark)

    Meier, Robert J.; Gundersen Deslauriers, Maria; Woodley, John

    2015-01-01

    A simple, easy-to-use, and fast approach method is proposed and validated that can predict whether a transaminase reaction is thermodynamically unfavourable. This allowed us to de-select, in the present case, at least 50% of the reactions because they were thermodynamically unfavourable as confir...

  20. Tsallis Extended Thermodynamics Applied to 2-d Turbulence: Lévy Statistics and q-Fractional Generalized Kraichnanian Energy and Enstrophy Spectra

    Directory of Open Access Journals (Sweden)

    Peter W. Egolf

    2018-02-01

    Full Text Available The extended thermodynamics of Tsallis is reviewed in detail and applied to turbulence. It is based on a generalization of the exponential and logarithmic functions with a parameter q. By applying this nonequilibrium thermodynamics, the Boltzmann-Gibbs thermodynamic approach of Kraichnan to 2-d turbulence is generalized. This physical modeling implies fractional calculus methods, obeying anomalous diffusion, described by Lévy statistics with q < 5/3 (sub diffusion, q = 5/3 (normal or Brownian diffusion and q > 5/3 (super diffusion. The generalized energy spectrum of Kraichnan, occurring at small wave numbers k, now reveals the more general and precise result k−q. This corresponds well for q = 5/3 with the Kolmogorov-Oboukov energy spectrum and for q > 5/3 to turbulence with intermittency. The enstrophy spectrum, occurring at large wave numbers k, leads to a k−3q power law, suggesting that large wave-number eddies are in thermodynamic equilibrium, which is characterized by q = 1, finally resulting in Kraichnan’s correct k−3 enstrophy spectrum. The theory reveals in a natural manner a generalized temperature of turbulence, which in the non-equilibrium energy transfer domain decreases with wave number and shows an energy equipartition law with a constant generalized temperature in the equilibrium enstrophy transfer domain. The article contains numerous new results; some are stated in form of eight new (proven propositions.

  1. Dissipation, generalized free energy, and a self-consistent nonequilibrium thermodynamics of chemically driven open subsystems.

    Science.gov (United States)

    Ge, Hao; Qian, Hong

    2013-06-01

    Nonequilibrium thermodynamics of a system situated in a sustained environment with influx and efflux is usually treated as a subsystem in a larger, closed "universe." A question remains with regard to what the minimally required description for the surrounding of such an open driven system is so that its nonequilibrium thermodynamics can be established solely based on the internal stochastic kinetics. We provide a solution to this problem using insights from studies of molecular motors in a chemical nonequilibrium steady state (NESS) with sustained external drive through a regenerating system or in a quasisteady state (QSS) with an excess amount of adenosine triphosphate (ATP), adenosine diphosphate (ADP), and inorganic phosphate (Pi). We introduce the key notion of minimal work that is needed, W(min), for the external regenerating system to sustain a NESS (e.g., maintaining constant concentrations of ATP, ADP and Pi for a molecular motor). Using a Markov (master-equation) description of a motor protein, we illustrate that the NESS and QSS have identical kinetics as well as the second law in terms of the same positive entropy production rate. The heat dissipation of a NESS without mechanical output is exactly the W(min). This provides a justification for introducing an ideal external regenerating system and yields a free-energy balance equation between the net free-energy input F(in) and total dissipation F(dis) in an NESS: F(in) consists of chemical input minus mechanical output; F(dis) consists of dissipative heat, i.e. the amount of useful energy becoming heat, which also equals the NESS entropy production. Furthermore, we show that for nonstationary systems, the F(dis) and F(in) correspond to the entropy production rate and housekeeping heat in stochastic thermodynamics and identify a relative entropy H as a generalized free energy. We reach a new formulation of Markovian nonequilibrium thermodynamics based on only the internal kinetic equation without further

  2. The generalized second law of gravitational thermodynamics on the apparent and event horizons in FRW cosmology

    Energy Technology Data Exchange (ETDEWEB)

    Karami, K; Ghaffari, S; Soltanzadeh, M M, E-mail: KKarami@uok.ac.i [Department of Physics, University of Kurdistan, Pasdaran St, Sanandaj (Iran, Islamic Republic of)

    2010-10-21

    We investigate the validity of the generalized second law (GSL) of gravitational thermodynamics on the apparent and event horizons in a non-flat Friedmann-Robertson-Walker (FRW) universe containing dark energy interacting with dark matter. We show that for the dynamical apparent horizon, the GSL is always satisfied throughout the history of the universe for any spatial curvature and it is independent of the equation of state parameter of the interacting dark energy model. On the other hand, for the cosmological event horizon, the validity of the GSL depends on the equation of state parameter of the model.

  3. The generalized second law of gravitational thermodynamics on the apparent and event horizons in FRW cosmology

    International Nuclear Information System (INIS)

    Karami, K; Ghaffari, S; Soltanzadeh, M M

    2010-01-01

    We investigate the validity of the generalized second law (GSL) of gravitational thermodynamics on the apparent and event horizons in a non-flat Friedmann-Robertson-Walker (FRW) universe containing dark energy interacting with dark matter. We show that for the dynamical apparent horizon, the GSL is always satisfied throughout the history of the universe for any spatial curvature and it is independent of the equation of state parameter of the interacting dark energy model. On the other hand, for the cosmological event horizon, the validity of the GSL depends on the equation of state parameter of the model.

  4. A general information theoretical proof for the second law of thermodynamics

    International Nuclear Information System (INIS)

    Zhang, Qiren

    2008-01-01

    We show that the conservation and the non-additivity of information, together with the additivity of entropy makes entropy increase in an isolated system. The collapse of the entangled quantum state offers an example of the information non-additivity. Nevertheless, the later is also true in other fields, in which the interaction information is important. Examples are classical statistical mechanics, social statistics and financial processes. The second law of thermodynamics is thus proven in its most general form. It is exactly true, not only in quantum and classical physics but also in other processes in which the information is conservative and non-additive. (author)

  5. Calculation of parameter failure probability of thermodynamic system by response surface and importance sampling method

    International Nuclear Information System (INIS)

    Shang Yanlong; Cai Qi; Chen Lisheng; Zhang Yangwei

    2012-01-01

    In this paper, the combined method of response surface and importance sampling was applied for calculation of parameter failure probability of the thermodynamic system. The mathematics model was present for the parameter failure of physics process in the thermodynamic system, by which the combination arithmetic model of response surface and importance sampling was established, then the performance degradation model of the components and the simulation process of parameter failure in the physics process of thermodynamic system were also present. The parameter failure probability of the purification water system in nuclear reactor was obtained by the combination method. The results show that the combination method is an effective method for the calculation of the parameter failure probability of the thermodynamic system with high dimensionality and non-linear characteristics, because of the satisfactory precision with less computing time than the direct sampling method and the drawbacks of response surface method. (authors)

  6. Operational methods of thermodynamics. Volume 1 - Temperature measurement

    Science.gov (United States)

    Eder, F. X.

    The principles of thermometry are examined, taking into account the concept of temperature, the Kelvin scale, the statistical theory of heat, negative absolute temperatures, the thermodynamic temperature scale, the thermodynamic temperature scale below 1 K, noise thermometry, temperature scales based on black-body radiation, acoustical thermometry, and the International Practical Temperature Scale 1968. Aspects of practical temperature measurement are discussed, giving attention to thermometers based on the expansion of a gas or a liquid, instruments utilizing the relative thermal expansion of two different metals, devices measuring the vapor pressure of a liquid, thermocouples, resistance thermometers, radiation pyrometers of various types, instruments utilizing the temperature dependence of a number of material characteristics, devices for temperature control, thermometer calibration, and aspects of thermometer installation and inertia. A description is presented of the approaches employed for the measurement of low temperatures.

  7. Methods and systems for thermodynamic evaluation of battery state of health

    Science.gov (United States)

    Yazami, Rachid; McMenamin, Joseph; Reynier, Yvan; Fultz, Brent T

    2014-12-02

    Described are systems and methods for accurately characterizing thermodynamic and materials properties of electrodes and battery systems and for characterizing the state of health of electrodes and battery systems. Measurement of physical attributes of electrodes and batteries corresponding to thermodynamically stabilized electrode conditions permit determination of thermodynamic parameters, including state functions such as the Gibbs free energy, enthalpy and entropy of electrode/electrochemical cell reactions, that enable prediction of important performance attributes of electrode materials and battery systems, such as energy, power density, current rate, cycle life and state of health. Also provided are systems and methods for charging a battery according to its state of health.

  8. Highly efficient molecular simulation methods for evaluation of thermodynamic properties of crystalline phases

    Science.gov (United States)

    Moustafa, Sabry Gad Al-Hak Mohammad

    shown to vary slowly with system-size. This allow us to get the FE in the thermodynamic limit by extrapolating the one isomer results to infinity and correct for that by the effect from considering proton-disorder measured at a small system. These techniques are applied to empty hydrates (of types: SI, SII, and SH) to estimate their thermodynamic stability. For conditions where the harmonic model fails, performing MS is needed to estimate rigorously the full (harmonic plus anharmonic) quantity. Although several MS methods are available for that purpose, they do not benefit from the harmonic nature of crystals---which represents the main contribution and is cheap to compute. In other words, those "conventional" methods always "start from scratch" even at states where anharmonic part is negligible. In this work, we develop very efficient MS methods that leverage information, on-the-fly, from the harmonic behavior of configurations such that the anharmonic contributions are directly measured. The approach is named harmonically-mapped averaging (HMA) for the rest of this thesis. Since the major contribution of thermodynamic properties comes from the harmonic nature of crystal, the fluctuations in the anharmonic quantities is to be small; hence, uncertainty associated with the HMA method is small. The HMA method is given in a general formulation such that it can handle properties related to both first- and second-derivatives of free energy. The HMA approach is first applied to Lennard-Jones (LJ) model. First- and second-derivatives of FE with respect to temperature and volume yield the following properties: energy, pressure, isochoric heat capacity, bulk modulus, and thermal pressure coefficient. A considerable improvement in the efficiency of measuring those properties is observed even at melting conditions where anharmonicity is non-negligible. First-derivative properties are computed with 100 to 10,000 times less computational effort, while speedup for the second

  9. Quantum fields on manifolds: an interplay between quantum theory, statistical thermodynamics and general relativity

    International Nuclear Information System (INIS)

    Sewell, G.L.

    1986-01-01

    The author shows how the basic axioms of quantum field theory, general relativity and statistical thermodynamics lead, in a model-independent way, to a generalized Hawking-Unruh effect, whereby the gravitational fields carried by a class of space-time manifolds with event horizons thermalize ambient quantum fields. The author is concerned with a quantum field on a space-time x containing a submanifold X' bounded by event horizons. The objective is to show that, for a wide class of space-times, the global vacuum state of the field reduces, in X', to a thermal state, whose temperature depends on the geometry. The statistical thermodynaical, geometrical, and quantum field theoretical essential ingredients for the reduction of the vacuum state are discussed

  10. Relationship between potency and boiling point of general anesthetics: a thermodynamic consideration.

    Science.gov (United States)

    Dastmalchi, S; Barzegar-Jalali, M

    2000-07-20

    The most important group of nonspecific drugs is that of the general anesthetics. These nonspecific compounds vary greatly in structure, from noble gases such as Ar or Xe to complex steroids. Since the development of clinical anesthesia over a century ago, there has been a vast amount of research and speculation concerning the mechanism of action of general anesthetics. Despite these efforts, the exact mechanism remains unknown. Many theories of narcosis do not explain how unconsciousness is produced at a molecular level, but instead relate some physicochemical property of anesthetic agents to their anesthetic potencies. In this paper, we address some of those physicochemical properties, with more emphasis on correlating the anesthetic potency of volatile anesthetics to their boiling points based on thermodynamic principles.

  11. Surface thermodynamics

    International Nuclear Information System (INIS)

    Garcia-Moliner, F.

    1975-01-01

    Basic thermodynamics of a system consisting of two bulk phases with an interface. Solid surfaces: general. Discussion of experimental data on surface tension and related concepts. Adsorption thermodynamics in the Gibbsian scheme. Adsorption on inert solid adsorbents. Systems with electrical charges: chemistry and thermodynamics of imperfect crystals. Thermodynamics of charged surfaces. Simple models of charge transfer chemisorption. Adsorption heat and related concepts. Surface phase transitions

  12. Thermodynamic scaling of dynamics in polymer melts: predictions from the generalized entropy theory.

    Science.gov (United States)

    Xu, Wen-Sheng; Freed, Karl F

    2013-06-21

    Many glass-forming fluids exhibit a remarkable thermodynamic scaling in which dynamic properties, such as the viscosity, the relaxation time, and the diffusion constant, can be described under different thermodynamic conditions in terms of a unique scaling function of the ratio ρ(γ)∕T, where ρ is the density, T is the temperature, and γ is a material dependent constant. Interest in the scaling is also heightened because the exponent γ enters prominently into considerations of the relative contributions to the dynamics from pressure effects (e.g., activation barriers) vs. volume effects (e.g., free volume). Although this scaling is clearly of great practical use, a molecular understanding of the scaling remains elusive. Providing this molecular understanding would greatly enhance the utility of the empirically observed scaling in assisting the rational design of materials by describing how controllable molecular factors, such as monomer structures, interactions, flexibility, etc., influence the scaling exponent γ and, hence, the dynamics. Given the successes of the generalized entropy theory in elucidating the influence of molecular details on the universal properties of glass-forming polymers, this theory is extended here to investigate the thermodynamic scaling in polymer melts. The predictions of theory are in accord with the appearance of thermodynamic scaling for pressures not in excess of ~50 MPa. (The failure at higher pressures arises due to inherent limitations of a lattice model.) In line with arguments relating the magnitude of γ to the steepness of the repulsive part of the intermolecular potential, the abrupt, square-well nature of the lattice model interactions lead, as expected, to much larger values of the scaling exponent. Nevertheless, the theory is employed to study how individual molecular parameters affect the scaling exponent in order to extract a molecular understanding of the information content contained in the exponent. The chain

  13. Quantum corrections to the thermodynamics of Schwarzschild-Tangherlini black hole and the generalized uncertainty principle

    Energy Technology Data Exchange (ETDEWEB)

    Feng, Z.W.; Zu, X.T. [University of Electronic Science and Technology of China, School of Physical Electronics, Chengdu (China); Li, H.L. [University of Electronic Science and Technology of China, School of Physical Electronics, Chengdu (China); Shenyang Normal University, College of Physics Science and Technology, Shenyang (China); Yang, S.Z. [China West Normal University, Physics and Space Science College, Nanchong (China)

    2016-04-15

    We investigate the thermodynamics of Schwarzschild-Tangherlini black hole in the context of the generalized uncertainty principle (GUP). The corrections to the Hawking temperature, entropy and the heat capacity are obtained via the modified Hamilton-Jacobi equation. These modifications show that the GUP changes the evolution of the Schwarzschild-Tangherlini black hole. Specially, the GUP effect becomes susceptible when the radius or mass of the black hole approaches the order of Planck scale, it stops radiating and leads to a black hole remnant. Meanwhile, the Planck scale remnant can be confirmed through the analysis of the heat capacity. Those phenomena imply that the GUP may give a way to solve the information paradox. Besides, we also investigate the possibilities to observe the black hole at the Large Hadron Collider (LHC), and the results demonstrate that the black hole cannot be produced in the recent LHC. (orig.)

  14. A general derivation and quantification of the third law of thermodynamics.

    Science.gov (United States)

    Masanes, Lluís; Oppenheim, Jonathan

    2017-03-14

    The most accepted version of the third law of thermodynamics, the unattainability principle, states that any process cannot reach absolute zero temperature in a finite number of steps and within a finite time. Here, we provide a derivation of the principle that applies to arbitrary cooling processes, even those exploiting the laws of quantum mechanics or involving an infinite-dimensional reservoir. We quantify the resources needed to cool a system to any temperature, and translate these resources into the minimal time or number of steps, by considering the notion of a thermal machine that obeys similar restrictions to universal computers. We generally find that the obtainable temperature can scale as an inverse power of the cooling time. Our results also clarify the connection between two versions of the third law (the unattainability principle and the heat theorem), and place ultimate bounds on the speed at which information can be erased.

  15. New application of the Knudsen method for a direct determination of thermodynamic activities

    International Nuclear Information System (INIS)

    Peltner, H.E.; Herzig, C.

    1978-01-01

    A new variation of the Knudsen effusion method is presented, which allows the direct and sensitive determination of thermodynamic activities in a binary or multi-component solid or liquid solution. Radioisotopes were used for measuring the vapor pressure ratio. In the system Ag-Au the thermodynamic activities of both components were determined using 105 Ag, sup(110m)Ag, 195 Au, and 198 Au. (author)

  16. Illustration of the thermodynamical method of research into a critical state through the Rainford-Edwards model

    International Nuclear Information System (INIS)

    Soldatova, Je.D.; Snegyir'ov, M.G.

    2001-01-01

    The thermodynamical method for studing a critical state is illustrated by the example of critical behavior of metallic cerium in the frameworks of the improved Rainford-Edwards model. Thermodynamical stability of the model is investigated, and behavior of the whole complex of thermodynamical characteristics of the system is analyzed. It is concluded that the model has the first type of critical behaviour

  17. Thermodynamic optimization of ground heat exchangers with single U-tube by entropy generation minimization method

    International Nuclear Information System (INIS)

    Li Min; Lai, Alvin C.K.

    2013-01-01

    Highlights: ► A second-law-based analysis is performed for single U-tube ground heat exchangers. ► Two expressions for the optimal length and flow velocity are developed for GHEs. ► Empirical velocities of GHEs are large compared to thermodynamic optimum values. - Abstract: This paper investigates thermodynamic performance of borehole ground heat exchangers with a single U-tube by the entropy generation minimization method which requires information of heat transfer and fluid mechanics, in addition to thermodynamics analysis. This study first derives an expression for dimensionless entropy generation number, a function that consists of five dimensionless variables, including Reynolds number, dimensionless borehole length, scale factor of pressures, and two duty parameters of ground heat exchangers. The derivation combines a heat transfer model and a hydraulics model for borehole ground heat exchangers with the first law and the second law of thermodynamics. Next, the entropy generation number is minimized to produce two analytical expressions for the optimal length and the optimal flow velocity of ground heat exchangers. Then, this paper discusses and analyzes implications and applications of these optimization formulas with two case studies. An important finding from the case studies is that widely used empirical velocities of circulating fluid are too large to operate ground-coupled heat pump systems in a thermodynamic optimization way. This paper demonstrates that thermodynamic optimal parameters of ground heat exchangers can probably be determined by using the entropy generation minimization method.

  18. An Investigation of Applications for Thermodynamic Work Potential Methods: Working Tables and Charts for Estimation of Thermodynamic Work Potential in Equilibrium Mixtures of Jet-A and Air

    Science.gov (United States)

    Mavris, Dimitri; Roth, Bryce; McDonald, Rob

    2002-01-01

    The objective of this report is to provide a tool to facilitate the application of thermodynamic work potential methods to aircraft and engine analysis. This starts with a discussion of the theoretical background underlying these methods, which is then used to derive various equations useful for thermodynamic analysis of aircraft engines. The work potential analysis method is implemented in the form of a set of working charts and tables that can be used to graphically evaluate work potential stored in high-enthalpy gas. The range of validity for these tables is 300 to 36,000 R, pressures between between 0.01 atm and 100 atm, and fuel-air ratios from zero to stoichiometric. The derivations and charts assume mixtures of Jet-A and air as the working fluid. The thermodynamic properties presented in these charts were calculated based upon standard thermodynamic curve fits.

  19. Study of thermodynamic and structural properties of a flexible homopolymer chain using advanced Monte Carlo methods

    Directory of Open Access Journals (Sweden)

    Hammou Amine Bouziane

    2013-03-01

    Full Text Available We study the thermodynamic and structural properties of a flexible homopolymer chain using both multi canonical Monte Carlo method and Wang-Landau method. In this work, we focus on the coil-globule transition. Starting from a completely random chain, we have obtained a globule for different sizes of the chain. The implementation of these advanced Monte Carlo methods allowed us to obtain a flat histogram in energy space and calculate various thermodynamic quantities such as the density of states, the free energy and the specific heat. Structural quantities such as the radius of gyration where also calculated.

  20. Thermodynamic assessment of the Pd−Rh−Ru system using calphad and first-principles methods

    Energy Technology Data Exchange (ETDEWEB)

    Gossé, S., E-mail: stephane.gosse@cea.fr [DEN-Service de la Corrosion et du Comportement des Matériaux dans leur Environnement (SCCME), CEA, Université Paris-Saclay, F-91191, Gif-sur-Yvette (France); Dupin, N. [Calcul Thermodynamique, Rue de l' avenir, 63670, Orcet (France); Guéneau, C. [DEN-Service de la Corrosion et du Comportement des Matériaux dans leur Environnement (SCCME), CEA, Université Paris-Saclay, F-91191, Gif-sur-Yvette (France); Crivello, J.-C.; Joubert, J.-M. [Chimie Métallurgique des Terres Rares, Université Paris Est, ICMPE (UMR 7182), CNRS, UPEC, F-94320, Thiais (France)

    2016-06-15

    Palladium, rhodium and ruthenium are abundant fission products that form in oxide fuels in nuclear reactors. Under operating conditions, these Platinum-Group Metal (PGM) fission products accumulate in high concentration at the rim of the oxide fuel and mainly precipitate into metallic solid solutions. Their thermochemistry is of significant interest to predict the high temperature chemical interactions between the fuel and the cladding or the possible precipitation of PGM phases in high level nuclear waste glasses. To predict the thermodynamic properties of these PGM fission products, a thermodynamic modeling is being developed on the ternary Pd−Rh−Ru system using the Calphad method. Because experimental thermodynamic data are scarce, Special Quasirandom Structures coupled with Density Functional Theory methods were used to calculate mixing enthalpy data in the solid solutions. The resulting thermodynamic description based on only binary interaction parameters is in good agreement with the few data on the ternary system. - Highlights: • The mixing enthalpy of solid solutions in the Pd−Rh−Ru system was calculated using the DFT and SQS methods. • A thermodynamic assessment of the Pd−Rh−Ru ternary system was performed using the Calphad method. • The extrapolation based on only binary interaction parameters leads to a good agreement with the data on the ternary.

  1. Evaluation of the thermodynamics of a four level system using canonical density matrix method

    Directory of Open Access Journals (Sweden)

    Awoga Oladunjoye A.

    2013-02-01

    Full Text Available We consider a four-level system with two subsystems coupled by weak interaction. The system is in thermal equilibrium. The thermodynamics of the system, namely internal energy, free energy, entropy and heat capacity, are evaluated using the canonical density matrix by two methods. First by Kronecker product method and later by treating the subsystems separately and then adding the evaluated thermodynamic properties of each subsystem. It is discovered that both methods yield the same result, the results obey the laws of thermodynamics and are the same as earlier obtained results. The results also show that each level of the subsystems introduces a new degree of freedom and increases the entropy of the entire system. We also found that the four-level system predicts a linear relationship between heat capacity and temperature at very low temperatures just as in metals. Our numerical results show the same trend.

  2. Conformal methods in general relativity

    CERN Document Server

    Valiente Kroon, Juan A

    2016-01-01

    This book offers a systematic exposition of conformal methods and how they can be used to study the global properties of solutions to the equations of Einstein's theory of gravity. It shows that combining these ideas with differential geometry can elucidate the existence and stability of the basic solutions of the theory. Introducing the differential geometric, spinorial and PDE background required to gain a deep understanding of conformal methods, this text provides an accessible account of key results in mathematical relativity over the last thirty years, including the stability of de Sitter and Minkowski spacetimes. For graduate students and researchers, this self-contained account includes useful visual models to help the reader grasp abstract concepts and a list of further reading, making this the perfect reference companion on the topic.

  3. Disordering scaling and generalized nearest-neighbor approach in the thermodynamics of Lennard-Jones systems

    International Nuclear Information System (INIS)

    Vorob'ev, V.S.

    2003-01-01

    We suggest a concept of multiple disordering scaling of the crystalline state. Such a scaling procedure applied to a crystal leads to the liquid and (in low density limit) gas states. This approach provides an explanation to a high value of configuration (common) entropy of liquefied noble gases, which can be deduced from experimental data. We use the generalized nearest-neighbor approach to calculate free energy and pressure of the Lennard-Jones systems after performing this scaling procedure. These thermodynamic functions depend on one parameter characterizing the disordering only. Condensed states of the system (liquid and solid) correspond to small values of this parameter. When this parameter tends to unity, we get an asymptotically exact equation of state for a gas involving the second virial coefficient. A reasonable choice of the values for the disordering parameter (ranging between zero and unity) allows us to find the lines of coexistence between different phase states in the Lennard-Jones systems, which are in a good agreement with the available experimental data

  4. Impacts of generalized uncertainty principle on black hole thermodynamics and Salecker-Wigner inequalities

    International Nuclear Information System (INIS)

    Tawfik, A.

    2013-01-01

    We investigate the impacts of Generalized Uncertainty Principle (GUP) proposed by some approaches to quantum gravity such as String Theory and Doubly Special Relativity on black hole thermodynamics and Salecker-Wigner inequalities. Utilizing Heisenberg uncertainty principle, the Hawking temperature, Bekenstein entropy, specific heat, emission rate and decay time are calculated. As the evaporation entirely eats up the black hole mass, the specific heat vanishes and the temperature approaches infinity with an infinite radiation rate. It is found that the GUP approach prevents the black hole from the entire evaporation. It implies the existence of remnants at which the specific heat vanishes. The same role is played by the Heisenberg uncertainty principle in constructing the hydrogen atom. We discuss how the linear GUP approach solves the entire-evaporation-problem. Furthermore, the black hole lifetime can be estimated using another approach; the Salecker-Wigner inequalities. Assuming that the quantum position uncertainty is limited to the minimum wavelength of measuring signal, Wigner second inequality can be obtained. If the spread of quantum clock is limited to some minimum value, then the modified black hole lifetime can be deduced. Based on linear GUP approach, the resulting lifetime difference depends on black hole relative mass and the difference between black hole mass with and without GUP is not negligible

  5. GENERAL METHOD OF STOCKS AUDIT

    Directory of Open Access Journals (Sweden)

    Iryna Galushchak

    2017-03-01

    Full Text Available The article deals with the organization and methodology of accounting and auditing inventory enterprises. Suggestions for improvement of accounting permit to raise processing and presenting economic information to a higher level for making the economic and management decisions. Theory and practice problems of stocks audit were investigated. The basic directions of improvement of  stock audit were defined. The auditor can form an opinion about the state of business transactions of accounting of goods, define shortcomings in its organization and possible directions of elimination of violations and abuses. Program of audit of operations accounting with stocks should include the investigation of the preservation of property, valuation and posting costs, correct evaluation of purchased tangible assets, using of stocks in production. It is worth  to use techniques and methods of verification such as inventory, comparative control,  comparison of documentary evidence, counter check, check arithmetic for  audit of goods. Keywords: audit, stocks, activities of the company.

  6. Thermodynamic free energy methods to investigate shape transitions in bilayer membranes.

    Science.gov (United States)

    Ramakrishnan, N; Tourdot, Richard W; Radhakrishnan, Ravi

    2016-06-01

    The conformational free energy landscape of a system is a fundamental thermodynamic quantity of importance particularly in the study of soft matter and biological systems, in which the entropic contributions play a dominant role. While computational methods to delineate the free energy landscape are routinely used to analyze the relative stability of conformational states, to determine phase boundaries, and to compute ligand-receptor binding energies its use in problems involving the cell membrane is limited. Here, we present an overview of four different free energy methods to study morphological transitions in bilayer membranes, induced either by the action of curvature remodeling proteins or due to the application of external forces. Using a triangulated surface as a model for the cell membrane and using the framework of dynamical triangulation Monte Carlo, we have focused on the methods of Widom insertion, thermodynamic integration, Bennett acceptance scheme, and umbrella sampling and weighted histogram analysis. We have demonstrated how these methods can be employed in a variety of problems involving the cell membrane. Specifically, we have shown that the chemical potential, computed using Widom insertion, and the relative free energies, computed using thermodynamic integration and Bennett acceptance method, are excellent measures to study the transition from curvature sensing to curvature inducing behavior of membrane associated proteins. The umbrella sampling and WHAM analysis has been used to study the thermodynamics of tether formation in cell membranes and the quantitative predictions of the computational model are in excellent agreement with experimental measurements. Furthermore, we also present a method based on WHAM and thermodynamic integration to handle problems related to end-point-catastrophe that are common in most free energy methods.

  7. Generalized Time-Limited Balanced Reduction Method

    DEFF Research Database (Denmark)

    Shaker, Hamid Reza; Shaker, Fatemeh

    2013-01-01

    In this paper, a new method for model reduction of bilinear systems is presented. The proposed technique is from the family of gramian-based model reduction methods. The method uses time-interval generalized gramians in the reduction procedure rather than the ordinary generalized gramians...... and in such a way it improves the accuracy of the approximation within the time-interval which the method is applied. The time-interval generalized gramians are the solutions to the generalized time-interval Lyapunov equations. The conditions for these equations to be solvable are derived and an algorithm...

  8. Nonequilibrium Statistical Operator Method and Generalized Kinetic Equations

    Science.gov (United States)

    Kuzemsky, A. L.

    2018-01-01

    We consider some principal problems of nonequilibrium statistical thermodynamics in the framework of the Zubarev nonequilibrium statistical operator approach. We present a brief comparative analysis of some approaches to describing irreversible processes based on the concept of nonequilibrium Gibbs ensembles and their applicability to describing nonequilibrium processes. We discuss the derivation of generalized kinetic equations for a system in a heat bath. We obtain and analyze a damped Schrödinger-type equation for a dynamical system in a heat bath. We study the dynamical behavior of a particle in a medium taking the dissipation effects into account. We consider the scattering problem for neutrons in a nonequilibrium medium and derive a generalized Van Hove formula. We show that the nonequilibrium statistical operator method is an effective, convenient tool for describing irreversible processes in condensed matter.

  9. From single-shot towards general work extraction in a quantum thermodynamic framework

    International Nuclear Information System (INIS)

    Gemmer, Jochen; Anders, Janet

    2015-01-01

    This paper considers work extraction from a quantum system to a work storage system (or weight) following Horodecki and Oppenheim (2013 Nat. Commun. 4 2059). An alternative approach is here developed that relies on the comparison of subspace dimensions without a need to introduce thermo-majorization used previously. Optimal single shot work for processes where a weight transfers from (a) a single energy level to another single energy level is then re-derived. In addition we discuss the final state of the system after work extraction and show that the system typically ends in its thermal state, while there are cases where the system is only close to it. The work of formation in the single level transfer setting is also re-derived. The approach presented now allows the extension of the single shot work concept to work extraction (b) involving multiple final levels of the weight. A key conclusion here is that the single shot work for case (a) is appropriate only when a resonance of a particular energy is required. When wishing to identify ‘work extraction’ with finding the weight in a specific available energy or any higher energy a broadening of the single shot work concept is required. As a final contribution we consider transformations of the system that (c) result in general weight state transfers. Introducing a transfer-quantity allows us to formulate minimum requirements for transformations to be at all possible in a thermodynamic framework. We show that choosing the free energy difference of the weight as the transfer-quantity one recovers various single shot results including single level transitions (a), multiple final level transitions (b), and recent results on restricted sets of multi-level to multi-level weight transfers. (paper)

  10. Applicability of the minimum entropy generation method for optimizing thermodynamic cycles

    International Nuclear Information System (INIS)

    Cheng Xue-Tao; Liang Xin-Gang

    2013-01-01

    Entropy generation is often used as a figure of merit in thermodynamic cycle optimizations. In this paper, it is shown that the applicability of the minimum entropy generation method to optimizing output power is conditional. The minimum entropy generation rate and the minimum entropy generation number do not correspond to the maximum output power when the total heat into the system of interest is not prescribed. For the cycles whose working medium is heated or cooled by streams with prescribed inlet temperatures and prescribed heat capacity flow rates, it is theoretically proved that both the minimum entropy generation rate and the minimum entropy generation number correspond to the maximum output power when the virtual entropy generation induced by dumping the used streams into the environment is considered. However, the minimum principle of entropy generation is not tenable in the case that the virtual entropy generation is not included, because the total heat into the system of interest is not fixed. An irreversible Carnot cycle and an irreversible Brayton cycle are analysed. The minimum entropy generation rate and the minimum entropy generation number do not correspond to the maximum output power if the heat into the system of interest is not prescribed. (general)

  11. Multiple-time-stepping generalized hybrid Monte Carlo methods

    Energy Technology Data Exchange (ETDEWEB)

    Escribano, Bruno, E-mail: bescribano@bcamath.org [BCAM—Basque Center for Applied Mathematics, E-48009 Bilbao (Spain); Akhmatskaya, Elena [BCAM—Basque Center for Applied Mathematics, E-48009 Bilbao (Spain); IKERBASQUE, Basque Foundation for Science, E-48013 Bilbao (Spain); Reich, Sebastian [Universität Potsdam, Institut für Mathematik, D-14469 Potsdam (Germany); Azpiroz, Jon M. [Kimika Fakultatea, Euskal Herriko Unibertsitatea (UPV/EHU) and Donostia International Physics Center (DIPC), P.K. 1072, Donostia (Spain)

    2015-01-01

    Performance of the generalized shadow hybrid Monte Carlo (GSHMC) method [1], which proved to be superior in sampling efficiency over its predecessors [2–4], molecular dynamics and hybrid Monte Carlo, can be further improved by combining it with multi-time-stepping (MTS) and mollification of slow forces. We demonstrate that the comparatively simple modifications of the method not only lead to better performance of GSHMC itself but also allow for beating the best performed methods, which use the similar force splitting schemes. In addition we show that the same ideas can be successfully applied to the conventional generalized hybrid Monte Carlo method (GHMC). The resulting methods, MTS-GHMC and MTS-GSHMC, provide accurate reproduction of thermodynamic and dynamical properties, exact temperature control during simulation and computational robustness and efficiency. MTS-GHMC uses a generalized momentum update to achieve weak stochastic stabilization to the molecular dynamics (MD) integrator. MTS-GSHMC adds the use of a shadow (modified) Hamiltonian to filter the MD trajectories in the HMC scheme. We introduce a new shadow Hamiltonian formulation adapted to force-splitting methods. The use of such Hamiltonians improves the acceptance rate of trajectories and has a strong impact on the sampling efficiency of the method. Both methods were implemented in the open-source MD package ProtoMol and were tested on a water and a protein systems. Results were compared to those obtained using a Langevin Molly (LM) method [5] on the same systems. The test results demonstrate the superiority of the new methods over LM in terms of stability, accuracy and sampling efficiency. This suggests that putting the MTS approach in the framework of hybrid Monte Carlo and using the natural stochasticity offered by the generalized hybrid Monte Carlo lead to improving stability of MTS and allow for achieving larger step sizes in the simulation of complex systems.

  12. Thermodynamics, Gibbs Method and Statistical Physics of Electron Gases Gibbs Method and Statistical Physics of Electron Gases

    CERN Document Server

    Askerov, Bahram M

    2010-01-01

    This book deals with theoretical thermodynamics and the statistical physics of electron and particle gases. While treating the laws of thermodynamics from both classical and quantum theoretical viewpoints, it posits that the basis of the statistical theory of macroscopic properties of a system is the microcanonical distribution of isolated systems, from which all canonical distributions stem. To calculate the free energy, the Gibbs method is applied to ideal and non-ideal gases, and also to a crystalline solid. Considerable attention is paid to the Fermi-Dirac and Bose-Einstein quantum statistics and its application to different quantum gases, and electron gas in both metals and semiconductors is considered in a nonequilibrium state. A separate chapter treats the statistical theory of thermodynamic properties of an electron gas in a quantizing magnetic field.

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

    Energy Technology Data Exchange (ETDEWEB)

    Vacaru, Olivia [National College of Iasi (Romania); Vacaru, Sergiu I. [Quantum Gravity Research, Topanga, CA (United States); University ' ' Al.I. Cuza' ' Iasi, Project IDEI, Iasi (Romania); Werner-Heisenberg-Institute, Max-Planck-Institute for Physics, Munich (Germany); Leibniz University of Hannover, Institute for Theoretical Physics (Germany); Ruchin, Vyacheslav

    2017-03-15

    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. (orig.)

  14. Generalization of the ERIT Principle and Method

    International Nuclear Information System (INIS)

    Ruggiero, A.

    2008-01-01

    The paper describes the generalization of the method to produce secondary particles with a low-energy and low-intensity primary beam circulating in a Storage Ring with the Emittance-Recovery by Internal-Target (ERIT)

  15. Atmospheric thermodynamics

    CERN Document Server

    Iribarne, J V

    1973-01-01

    The thermodynamics of the atmosphere is the subject of several chapters in most textbooks on dynamic meteorology, but there is no work in English to give the subject a specific and more extensive treatment. In writing the present textbook, we have tried to fill this rather remarkable gap in the literature related to atmospheric sciences. Our aim has been to provide students of meteorology with a book that can playa role similar to the textbooks on chemical thermodynamics for the chemists. This implies a previous knowledge of general thermodynamics, such as students acquire in general physics courses; therefore, although the basic principles are reviewed (in the first four chapters), they are only briefly discussed, and emphasis is laid on those topics that will be useful in later chapters, through their application to atmospheric problems. No attempt has been made to introduce the thermodynamics of irreversible processes; on the other hand, consideration of heterogeneous and open homogeneous systems permits a...

  16. Thermodynamic analysis of fuels in gas phase: ethanol, gasoline and ethanol - gasoline predicted by DFT method.

    Science.gov (United States)

    Neto, A F G; Lopes, F S; Carvalho, E V; Huda, M N; Neto, A M J C; Machado, N T

    2015-10-01

    This paper presents a theoretical study using density functional theory to calculate thermodynamics properties of major molecules compounds at gas phase of fuels like gasoline, ethanol, and gasoline-ethanol mixture in thermal equilibrium on temperature range up to 1500 K. We simulated a composition of gasoline mixture with ethanol for a thorough study of thermal energy, enthalpy, Gibbs free energy, entropy, heat capacity at constant pressure with respect to temperature in order to study the influence caused by ethanol as an additive to gasoline. We used semi-empirical computational methods as well in order to know the efficiency of other methods to simulate fuels through this methodology. In addition, the ethanol influence through the changes in percentage fractions of chemical energy released in combustion reaction and the variations on thermal properties for autoignition temperatures of fuels was analyzed. We verified how ethanol reduces the chemical energy released by gasoline combustion and how at low temperatures the gas phase fuels in thermal equilibrium have similar thermodynamic behavior. Theoretical results were compared with experimental data, when available, and showed agreement. Graphical Abstract Thermodynamic analysis of fuels in gas phase.

  17. An empirical method for calculating thermodynamic parameters for U(6) phases, applications to performance assessment calculations

    International Nuclear Information System (INIS)

    Ewing, R.C.; Chen, F.; Clark, S.B.

    2002-01-01

    Uranyl minerals form by oxidation and alteration of uraninite, UO 2+x , and the UO 2 in used nuclear fuels. The thermodynamic database for these phases is extremely limited. However, the Gibbs free energies and enthalpies for uranyl phases may be estimated based on a method that sums polyhedral contributions. The molar contributions of the structural components to Δ f G m 0 and Δ f H m 0 are derived by multiple regression using the thermodynamic data of phases for which the crystal structures are known. In comparison with experimentally determined values, the average residuals associated with the predicted Δ f G m 0 and Δ f H m 0 for the uranyl phases used in the model are 0.08 and 0.10%, respectively. There is also good agreement between the predicted mineral stability relations and field occurrences, thus providing confidence in this method for the estimation of Δ f G m 0 and Δ f H m 0 of the U(VI) phases. This approach provides a means of generating estimated thermodynamic data for performance assessment calcination and a basic for making bounding calcination of phase stabilities and solubilities. (author)

  18. General method for designing wave shape transformers.

    Science.gov (United States)

    Ma, Hua; Qu, Shaobo; Xu, Zhuo; Wang, Jiafu

    2008-12-22

    An effective method for designing wave shape transformers (WSTs) is investigated by adopting the coordinate transformation theory. Following this method, the devices employed to transform electromagnetic (EM) wave fronts from one style with arbitrary shape and size to another style, can be designed. To verify this method, three examples in 2D spaces are also presented. Compared with the methods proposed in other literatures, this method offers the general procedure in designing WSTs, and thus is of great importance for the potential and practical applications possessed by such kinds of devices.

  19. The generalized second law in irreversible thermodynamics for the interacting dark energy in a non-flat FRW universe enclosed by the apparent horizon

    Energy Technology Data Exchange (ETDEWEB)

    Karami, K., E-mail: KKarami@uok.ac.i [Department of Physics, University of Kurdistan, Pasdaran St., Sanandaj (Iran, Islamic Republic of); Research Institute for Astronomy and Astrophysics of Maragha (RIAAM), Maragha (Iran, Islamic Republic of); Ghaffari, S. [Department of Physics, University of Kurdistan, Pasdaran St., Sanandaj (Iran, Islamic Republic of)

    2010-03-01

    We investigate the validity of the generalized second law in irreversible thermodynamics in a non-flat FRW universe containing the interacting dark energy with cold dark matter. The boundary of the universe is assumed to be enclosed by the dynamical apparent horizon. We show that for the present time, the generalized second law in nonequilibrium thermodynamics is satisfied for the special range of the energy transfer constants.

  20. The generalized second law in irreversible thermodynamics for the interacting dark energy in a non-flat FRW universe enclosed by the apparent horizon

    International Nuclear Information System (INIS)

    Karami, K.; Ghaffari, S.

    2010-01-01

    We investigate the validity of the generalized second law in irreversible thermodynamics in a non-flat FRW universe containing the interacting dark energy with cold dark matter. The boundary of the universe is assumed to be enclosed by the dynamical apparent horizon. We show that for the present time, the generalized second law in nonequilibrium thermodynamics is satisfied for the special range of the energy transfer constants.

  1. Thermodynamics and relativistic kinetic theory for q-generalized Bose-Einstein and Fermi-Dirac systems

    Energy Technology Data Exchange (ETDEWEB)

    Mitra, Sukanya [Indian Institute of Technology Gandhinagar, Gandhinagar, Gujarat (India)

    2018-01-15

    The thermodynamics and covariant kinetic theory are elaborately investigated in a non-extensive environment considering the non-extensive generalization of Bose-Einstein (BE) and Fermi-Dirac (FD) statistics. Starting with Tsallis' entropy formula, the fundamental principles of thermostatistics are established for a grand canonical system having q-generalized BE/FD degrees of freedom. Many particle kinetic theory is set up in terms of the relativistic transport equation with q-generalized Uehling-Uhlenbeck collision term. The conservation laws are realized in terms of appropriate moments of the transport equation. The thermodynamic quantities are obtained in a weak non-extensive environment for a massive pion-nucleon and a massless quark-gluon system with non-zero baryon chemical potential. In order to get an estimate of the impact of non-extensivity on the system dynamics, the q-modified Debye mass and hence the q-modified effective coupling are estimated for a quark-gluon system. (orig.)

  2. Thermodynamics and relativistic kinetic theory for q-generalized Bose-Einstein and Fermi-Dirac systems

    Science.gov (United States)

    Mitra, Sukanya

    2018-01-01

    The thermodynamics and covariant kinetic theory are elaborately investigated in a non-extensive environment considering the non-extensive generalization of Bose-Einstein (BE) and Fermi-Dirac (FD) statistics. Starting with Tsallis' entropy formula, the fundamental principles of thermostatistics are established for a grand canonical system having q-generalized BE/FD degrees of freedom. Many particle kinetic theory is set up in terms of the relativistic transport equation with q-generalized Uehling-Uhlenbeck collision term. The conservation laws are realized in terms of appropriate moments of the transport equation. The thermodynamic quantities are obtained in a weak non-extensive environment for a massive pion-nucleon and a massless quark-gluon system with non-zero baryon chemical potential. In order to get an estimate of the impact of non-extensivity on the system dynamics, the q-modified Debye mass and hence the q-modified effective coupling are estimated for a quark-gluon system.

  3. Thermo-dynamical contours of electronic-vibrational spectra simulated using the statistical quantum-mechanical methods

    DEFF Research Database (Denmark)

    Pomogaev, Vladimir; Pomogaeva, Anna; Avramov, Pavel

    2011-01-01

    Three polycyclic organic molecules in various solvents focused on thermo-dynamical aspects were theoretically investigated using the recently developed statistical quantum mechanical/classical molecular dynamics method for simulating electronic-vibrational spectra. The absorption bands of estradiol...

  4. Thermodynamic equilibrium solubility measurements in simulated fluids by 96-well plate method in early drug discovery.

    Science.gov (United States)

    Bharate, Sonali S; Vishwakarma, Ram A

    2015-04-01

    An early prediction of solubility in physiological media (PBS, SGF and SIF) is useful to predict qualitatively bioavailability and absorption of lead candidates. Despite of the availability of multiple solubility estimation methods, none of the reported method involves simplified fixed protocol for diverse set of compounds. Therefore, a simple and medium-throughput solubility estimation protocol is highly desirable during lead optimization stage. The present work introduces a rapid method for assessment of thermodynamic equilibrium solubility of compounds in aqueous media using 96-well microplate. The developed protocol is straightforward to set up and takes advantage of the sensitivity of UV spectroscopy. The compound, in stock solution in methanol, is introduced in microgram quantities into microplate wells followed by drying at an ambient temperature. Microplates were shaken upon addition of test media and the supernatant was analyzed by UV method. A plot of absorbance versus concentration of a sample provides saturation point, which is thermodynamic equilibrium solubility of a sample. The established protocol was validated using a large panel of commercially available drugs and with conventional miniaturized shake flask method (r(2)>0.84). Additionally, the statistically significant QSPR models were established using experimental solubility values of 52 compounds. Copyright © 2015 Elsevier Ltd. All rights reserved.

  5. Prediction of allosteric sites on protein surfaces with an elastic-network-model-based thermodynamic method.

    Science.gov (United States)

    Su, Ji Guo; Qi, Li Sheng; Li, Chun Hua; Zhu, Yan Ying; Du, Hui Jing; Hou, Yan Xue; Hao, Rui; Wang, Ji Hua

    2014-08-01

    Allostery is a rapid and efficient way in many biological processes to regulate protein functions, where binding of an effector at the allosteric site alters the activity and function at a distant active site. Allosteric regulation of protein biological functions provides a promising strategy for novel drug design. However, how to effectively identify the allosteric sites remains one of the major challenges for allosteric drug design. In the present work, a thermodynamic method based on the elastic network model was proposed to predict the allosteric sites on the protein surface. In our method, the thermodynamic coupling between the allosteric and active sites was considered, and then the allosteric sites were identified as those where the binding of an effector molecule induces a large change in the binding free energy of the protein with its ligand. Using the proposed method, two proteins, i.e., the 70 kD heat shock protein (Hsp70) and GluA2 alpha-amino-3-hydroxy-5-methyl-4-isoxazole propionic acid (AMPA) receptor, were studied and the allosteric sites on the protein surface were successfully identified. The predicted results are consistent with the available experimental data, which indicates that our method is a simple yet effective approach for the identification of allosteric sites on proteins.

  6. A survey of upwind methods for flows with equilibrium and non-equilibrium chemistry and thermodynamics

    Science.gov (United States)

    Grossman, B.; Garrett, J.; Cinnella, P.

    1989-01-01

    Several versions of flux-vector split and flux-difference split algorithms were compared with regard to general applicability and complexity. Test computations were performed using curve-fit equilibrium air chemistry for an M = 5 high-temperature inviscid flow over a wedge, and an M = 24.5 inviscid flow over a blunt cylinder for test computations; for these cases, little difference in accuracy was found among the versions of the same flux-split algorithm. For flows with nonequilibrium chemistry, the effects of the thermodynamic model on the development of flux-vector split and flux-difference split algorithms were investigated using an equilibrium model, a general nonequilibrium model, and a simplified model based on vibrational relaxation. Several numerical examples are presented, including nonequilibrium air chemistry in a high-temperature shock tube and nonequilibrium hydrogen-air chemistry in a supersonic diffuser.

  7. General rules prospected for the liquid fragility in various material groups and different thermodynamic conditions

    Energy Technology Data Exchange (ETDEWEB)

    Paluch, M.; Masiewicz, E.; Grzybowski, A.; Pawlus, S.; Wojnarowska, Z. [Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice (Poland); Silesian Center for Education and Interdisciplinary Research, 75 Pulku Piechoty 1A, 41-500 Chorzow (Poland); Pionteck, J. [Leibniz Institute of Polymer Research Dresden, Hohe Str. 6, D-01069 Dresden (Germany)

    2014-10-07

    The fragility parameter has been acknowledged as one of the most important characteristics of glass-forming liquids. We show that the mystery of the dramatic change in molecular dynamics of systems approaching the glass transition can be better understood by the high pressure study of fragility parameters defined in different thermodynamic conditions. We formulate and experimentally confirm a few rules obeyed by the fragility parameters, which are also rationalized by the density scaling law and its modification suggested for associated liquids. In this way, we successfully explore and gain a new insight into the pressure effect on molecular dynamics of van der Waals liquids, polymer melts, ionic liquids, and hydrogen-bonded systems near the glass transition.

  8. An optimization method for gas refrigeration cycle based on the combination of both thermodynamics and entransy theory

    International Nuclear Information System (INIS)

    Chen, Qun; Xu, Yun-Chao; Hao, Jun-Hong

    2014-01-01

    Highlights: • An optimization method for practical thermodynamic cycle is developed. • The entransy-based heat transfer analysis and thermodynamic analysis are combined. • Theoretical relation between system requirements and design parameters is derived. • The optimization problem can be converted into conditional extremum problem. • The proposed method provides several useful optimization criteria. - Abstract: A thermodynamic cycle usually consists of heat transfer processes in heat exchangers and heat-work conversion processes in compressors, expanders and/or turbines. This paper presents a new optimization method for effective improvement of thermodynamic cycle performance with the combination of entransy theory and thermodynamics. The heat transfer processes in a gas refrigeration cycle are analyzed by entransy theory and the heat-work conversion processes are analyzed by thermodynamics. The combination of these two analysis yields a mathematical relation directly connecting system requirements, e.g. cooling capacity rate and power consumption rate, with design parameters, e.g. heat transfer area of each heat exchanger and heat capacity rate of each working fluid, without introducing any intermediate variable. Based on this relation together with the conditional extremum method, we theoretically derive an optimization equation group. Simultaneously solving this equation group offers the optimal structural and operating parameters for every single gas refrigeration cycle and furthermore provides several useful optimization criteria for all the cycles. Finally, a practical gas refrigeration cycle is taken as an example to show the application and validity of the newly proposed optimization method

  9. A New Thermodynamic Calculation Method for Binary Alloys: Part I: Statistical Calculation of Excess Functions

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    The improved form of calculation formula for the activities of the components in binary liquids and solid alloys has been derived based on the free volume theory considering excess entropy and Miedema's model for calculating the formation heat of binary alloys. A calculation method of excess thermodynamic functions for binary alloys, the formulas of integral molar excess properties and partial molar excess properties for solid ordered or disordered binary alloys have been developed. The calculated results are in good agreement with the experimental values.

  10. Equilibrium thermodynamics - Callen's postulational approach

    NARCIS (Netherlands)

    Jongschaap, R.J.J.; Öttinger, Hans Christian

    2001-01-01

    In order to provide the background for nonequilibrium thermodynamics, we outline the fundamentals of equilibrium thermodynamics. Equilibrium thermodynamics must not only be obtained as a special case of any acceptable nonequilibrium generalization but, through its shining example, it also elucidates

  11. Thermodynamic method for generating random stress distributions on an earthquake fault

    Science.gov (United States)

    Barall, Michael; Harris, Ruth A.

    2012-01-01

    This report presents a new method for generating random stress distributions on an earthquake fault, suitable for use as initial conditions in a dynamic rupture simulation. The method employs concepts from thermodynamics and statistical mechanics. A pattern of fault slip is considered to be analogous to a micro-state of a thermodynamic system. The energy of the micro-state is taken to be the elastic energy stored in the surrounding medium. Then, the Boltzmann distribution gives the probability of a given pattern of fault slip and stress. We show how to decompose the system into independent degrees of freedom, which makes it computationally feasible to select a random state. However, due to the equipartition theorem, straightforward application of the Boltzmann distribution leads to a divergence which predicts infinite stress. To avoid equipartition, we show that the finite strength of the fault acts to restrict the possible states of the system. By analyzing a set of earthquake scaling relations, we derive a new formula for the expected power spectral density of the stress distribution, which allows us to construct a computer algorithm free of infinities. We then present a new technique for controlling the extent of the rupture by generating a random stress distribution thousands of times larger than the fault surface, and selecting a portion which, by chance, has a positive stress perturbation of the desired size. Finally, we present a new two-stage nucleation method that combines a small zone of forced rupture with a larger zone of reduced fracture energy.

  12. The 'Falling Box' method in general relativity

    International Nuclear Information System (INIS)

    Gladush, V.D.

    1998-01-01

    The problems of justification, generalization, and applicability of the 'falling box' method to obtained some exact solutions of the vacuum Einstein equations are investigated. The 'physical' inference of the Reissner-Nordstrom-de Sitter and Kerr metrics is shown. Explanation is given for the well-known relativistic phenomenon which consists in that gravity is created by the double density of the electrical field energy

  13. Hesitant Fuzzy Thermodynamic Method for Emergency Decision Making Based on Prospect Theory.

    Science.gov (United States)

    Ren, Peijia; Xu, Zeshui; Hao, Zhinan

    2017-09-01

    Due to the timeliness of emergency response and much unknown information in emergency situations, this paper proposes a method to deal with the emergency decision making, which can comprehensively reflect the emergency decision making process. By utilizing the hesitant fuzzy elements to represent the fuzziness of the objects and the hesitant thought of the experts, this paper introduces the negative exponential function into the prospect theory so as to portray the psychological behaviors of the experts, which transforms the hesitant fuzzy decision matrix into the hesitant fuzzy prospect decision matrix (HFPDM) according to the expectation-levels. Then, this paper applies the energy and the entropy in thermodynamics to take the quantity and the quality of the decision values into account, and defines the thermodynamic decision making parameters based on the HFPDM. Accordingly, a whole procedure for emergency decision making is conducted. What is more, some experiments are designed to demonstrate and improve the validation of the emergency decision making procedure. Last but not the least, this paper makes a case study about the emergency decision making in the firing and exploding at Port Group in Tianjin Binhai New Area, which manifests the effectiveness and practicability of the proposed method.

  14. Kinetic and thermodynamic analysis of the polymerization of polyurethanes by a rheological method

    Energy Technology Data Exchange (ETDEWEB)

    Lucio, Beatriz; Fuente, José Luis de la, E-mail: fuentegj@inta.es

    2016-02-10

    Graphical abstract: - Highlights: • Kinetic and thermodynamic analysis for the formation of a functional polyurethane (PU) has been carried out. • Rheological parameters were used to obtain the profile of the resin's curing degree. • Kamal-Sourour autocatalytic kinetic model describes well this polyaddition reaction. • A deeper understanding of the mechanism of PU systems has been achieved. • This metallo-PU finds its application in the chemistry of advanced energetic materials. - Abstract: As part of an investigation into the mechanism and chemorheology of linear segmented polyurethane (PU) systems, this paper presents the kinetic and thermodynamic characterization of the reaction between an advanced functional metallo-polyol derivative of hydroxyl-terminated polybutadiene (HTPB), (ferrocenylbutyl)dimethylsilane grafted HTPB, and isophorone diisocyanate (IPDI). The evolution of viscoelastic properties, such as the storage modulus (G′), was recorded in bulk under isothermal conditions at four different temperatures between 50 and 80 °C, and a resin curing degree profile was obtained for this elastic modulus. The use of the Kamal-Sourour autocatalytic kinetic model was proposed, describing the overall curing process perfectly. All the kinetic and thermodynamic parameters, including reaction orders, kinetic constants and activation energy, were determined for the polyaddition reaction under study. A relevant autocatalysis effect, promoted by the urethane group, has been found. The isoconversion method was also used to analyze the variation of the global activation energy with conversion. The global activation energy increases slightly as the curing reaction proceeds with a maximum value reached at approximately 30% conversion. In addition, the Eyring parameters were calculated from the obtained kinetic data.

  15. Kinetic and thermodynamic analysis of the polymerization of polyurethanes by a rheological method

    International Nuclear Information System (INIS)

    Lucio, Beatriz; Fuente, José Luis de la

    2016-01-01

    Graphical abstract: - Highlights: • Kinetic and thermodynamic analysis for the formation of a functional polyurethane (PU) has been carried out. • Rheological parameters were used to obtain the profile of the resin's curing degree. • Kamal-Sourour autocatalytic kinetic model describes well this polyaddition reaction. • A deeper understanding of the mechanism of PU systems has been achieved. • This metallo-PU finds its application in the chemistry of advanced energetic materials. - Abstract: As part of an investigation into the mechanism and chemorheology of linear segmented polyurethane (PU) systems, this paper presents the kinetic and thermodynamic characterization of the reaction between an advanced functional metallo-polyol derivative of hydroxyl-terminated polybutadiene (HTPB), (ferrocenylbutyl)dimethylsilane grafted HTPB, and isophorone diisocyanate (IPDI). The evolution of viscoelastic properties, such as the storage modulus (G′), was recorded in bulk under isothermal conditions at four different temperatures between 50 and 80 °C, and a resin curing degree profile was obtained for this elastic modulus. The use of the Kamal-Sourour autocatalytic kinetic model was proposed, describing the overall curing process perfectly. All the kinetic and thermodynamic parameters, including reaction orders, kinetic constants and activation energy, were determined for the polyaddition reaction under study. A relevant autocatalysis effect, promoted by the urethane group, has been found. The isoconversion method was also used to analyze the variation of the global activation energy with conversion. The global activation energy increases slightly as the curing reaction proceeds with a maximum value reached at approximately 30% conversion. In addition, the Eyring parameters were calculated from the obtained kinetic data.

  16. Wang-Landau Reaction Ensemble Method: Simulation of Weak Polyelectrolytes and General Acid-Base Reactions.

    Science.gov (United States)

    Landsgesell, Jonas; Holm, Christian; Smiatek, Jens

    2017-02-14

    We present a novel method for the study of weak polyelectrolytes and general acid-base reactions in molecular dynamics and Monte Carlo simulations. The approach combines the advantages of the reaction ensemble and the Wang-Landau sampling method. Deprotonation and protonation reactions are simulated explicitly with the help of the reaction ensemble method, while the accurate sampling of the corresponding phase space is achieved by the Wang-Landau approach. The combination of both techniques provides a sufficient statistical accuracy such that meaningful estimates for the density of states and the partition sum can be obtained. With regard to these estimates, several thermodynamic observables like the heat capacity or reaction free energies can be calculated. We demonstrate that the computation times for the calculation of titration curves with a high statistical accuracy can be significantly decreased when compared to the original reaction ensemble method. The applicability of our approach is validated by the study of weak polyelectrolytes and their thermodynamic properties.

  17. A Generalized Slave-Particle Method

    Science.gov (United States)

    Georgescu, Alexandru Bogdan; Ismail-Beigi, Sohrab

    2015-03-01

    Two slave-particle methods, namely the slave-rotor and the slave-spin approaches, have been of recent interest in the computational correlated electron community. Both methods solve Hubbard-type models and go beyond the single-particle approximations by describing aspects of correlated electron behavior in a computationally efficient manner. We present a generalized slave-particle formalism that connects the the two while reproducing the results of each method in the appropriate limit. The framework automatically corrects the problematic small U behavior of the slave-rotor approach while reproducing its behavior in situations where it has been found physically relevant (e.g., for nickelate heterostructures). This work is supported by the National Science Foundation through Grant MRSEC NSF DMR-1119826.

  18. Yang-Yang method for the thermodynamics of one-dimensional multi-component interacting fermions

    International Nuclear Information System (INIS)

    Lee, J Y; Guan, X W; Batchelor, M T

    2011-01-01

    Using Yang and Yang's particle-hole description, we present a thorough derivation of the thermodynamic Bethe ansatz equations for a general SU(κ) fermionic system in one dimension for both the repulsive and attractive regimes under the presence of an external magnetic field. These equations are derived from Sutherland's Bethe ansatz equations by using the spin-string hypothesis. The Bethe ansatz root patterns for the attractive case are discussed in detail. The relationship between the various phases of the magnetic phase diagrams and the external magnetic fields is given for the attractive case. We also give a quantitative description of the ground-state energies for both strongly repulsive and attractive regimes.

  19. On the formal equivalence of the TAP and thermodynamic methods in the SK model

    International Nuclear Information System (INIS)

    Cavagna, Andrea; Giardina, Irene; Parisi, Giorgio; Mezard, Marc

    2003-01-01

    We revisit two classic Thouless-Anderson-Palmer (TAP) studies of the Sherrington-Kirkpatrick model (Bray A J and Moore M A 1980 J. Phys. C: Solid State Phys. 13 L469; De Dominicis C and Young A P 1983 J. Phys. A: Math. Gen. 16 2063). By using the Becchi-Rouet-Stora-Tyutin (BRST) supersymmetry, we prove the general equivalence of TAP and replica partition functions, and show that the annealed calculation of the TAP complexity is formally identical to the quenched thermodynamic calculation of the free energy at one step level of replica symmetry breaking. The complexity we obtain by means of the BRST symmetry turns out to be considerably smaller than the previous non-symmetric value

  20. Generalized multiscale finite element methods: Oversampling strategies

    KAUST Repository

    Efendiev, Yalchin R.; Galvis, Juan; Li, Guanglian; Presho, Michael

    2014-01-01

    In this paper, we propose oversampling strategies in the generalized multiscale finite element method (GMsFEM) framework. The GMsFEM, which has been recently introduced in Efendiev et al. (2013b) [Generalized Multiscale Finite Element Methods, J. Comput. Phys., vol. 251, pp. 116-135, 2013], allows solving multiscale parameter-dependent problems at a reduced computational cost by constructing a reduced-order representation of the solution on a coarse grid. The main idea of the method consists of (1) the construction of snapshot space, (2) the construction of the offline space, and (3) construction of the online space (the latter for parameter-dependent problems). In Efendiev et al. (2013b) [Generalized Multiscale Finite Element Methods, J. Comput. Phys., vol. 251, pp. 116-135, 2013], it was shown that the GMsFEM provides a flexible tool to solve multiscale problems with a complex input space by generating appropriate snapshot, offline, and online spaces. In this paper, we develop oversampling techniques to be used in this context (see Hou and Wu (1997) where oversampling is introduced for multiscale finite element methods). It is known (see Hou and Wu (1997)) that the oversampling can improve the accuracy of multiscale methods. In particular, the oversampling technique uses larger regions (larger than the target coarse block) in constructing local basis functions. Our motivation stems from the analysis presented in this paper, which shows that when using oversampling techniques in the construction of the snapshot space and offline space, GMsFEM will converge independent of small scales and high contrast under certain assumptions. We consider the use of a multiple eigenvalue problems to improve the convergence and discuss their relation to single spectral problems that use oversampled regions. The oversampling procedures proposed in this paper differ from those in Hou and Wu (1997). In particular, the oversampling domains are partially used in constructing local

  1. Thermodynamics parameters of nano-Ni/PS composites prepared by in situ polymerization method

    International Nuclear Information System (INIS)

    Liao Qilong; Xiong Jie; Ning Haixia

    2011-01-01

    Spherical nickel nanoparticles with about 75∼200 nm in size were obtained by a liquid reduction method. The nickel nanoparticles/PS composites were synthesized via in situ polymerization method. XRD, FTIR, SEM and TG-DSC were respectively used to measure the properties of nickel nanoparticles, the microstructure of as-prepared composites samples, the distribution of nickel nanoparticles in PS and the thermodynamic parameters of as-prepared composites. The results show that the nickel nanoparticles will enhance the glass transition temperature of nano-Ni/PS composites. The enthalpy of composites is heightened by increasing of doping dose, and it reaches the top when the doping dose is from 1% to 2%. The specific heat of the composites will reduce with the doping dose of nickel nanoparticles increasing. (authors)

  2. Thermodynamics of nuclear materials

    International Nuclear Information System (INIS)

    1962-01-01

    The first session of the symposium discussed in general the thermodynamic properties of actinides, including thorium, uranium and Plutonium which provide reactor fuel. The second session was devoted to applications of thermodynamic theory to the study of nuclear materials, while the experimental techniques for the determination of thermodynamic data were examined at the next session. The thermodynamic properties of alloys were considered at a separate session, and another session was concerned with solids other than alloys. Vaporization processes, which are of special interest in the development of high-temperature reactors, were discussed at a separate session. The discussions on the methods of developing the data and ascertaining their accuracy were especially useful in highlighting the importance of determining whether any given data are reliable before they can be put to practical application. Many alloys and refractory materials (i. e. materials which evaporate only at very high temperatures) are of great importance in nuclear technology, and some of these substances are extremely complex in their chemical composition. For example, until recently the phase composition of the oxides of thorium, uranium and plutonium had been only very imperfectly understood, and the same was true of the carbides of these elements. Recent developments in experimental techniques have made it possible to investigate the phase composition of these complex materials as well as the chemical species of these materials in the gaseous phase. Recent developments in measuring techniques, such as fluorine bomb calorimetry and Knudsen effusion technique, have greatly increased the accuracy of thermodynamic data

  3. Application of computational chemistry methods to obtain thermodynamic data for hydrogen production from liquefied petroleum gas

    Directory of Open Access Journals (Sweden)

    J. A. Sousa

    2013-03-01

    Full Text Available The objective of this study was to estimate thermodynamic data, such as standard enthalpy, entropy and Gibbs free energy changes of reaction and, consequently, chemical equilibrium constants, for a reaction system describing the hydrogen production from Liquefied Petroleum Gas (LPG. The acquisition of those properties was made using computational chemistry methods and the results were compared with experimental data reported in the literature. The reaction system of steam reforming of LPG was reported as a set of seven independent reactions involving the chemical species n-C4H10, C3H8, C2H6, C2H4, CH4, CO2, CO, H2O, H2 and solid carbon. Six computational approaches were used: Density Functional Theory (DFT employing Becke's three parameter hybrid exchange functional, and the Lee-Yang-Parr correlation functional (B3LYP using the 6-31G++(d,p basis set and the composite methods CBS-QB3, Gaussian-1 (G1, Gaussian-2 (G2, Gaussian-3 (G3 and Gaussian-4 (G4. Mole fractions of the system components were also determined between 873.15 and 1173.15 K, at 1 atm and a feed with a stoichiometric amount of water. Results showed that the hybrid functional B3LYP/6-31G++(d,p, G3 and G4 theories were the most appropriated methods to predict the properties of interest. Gaussian-3 and Gaussian-4 theories are expected to be good thermodynamic data predictors and the known efficient prediction of vibrational frequencies by B3LYP is probably the source of the good agreement found in this study. This last methodology is of special interest since it presents low computational cost, which is important when more complex molecular systems are considered.

  4. Generalized Analysis of a Distribution Separation Method

    Directory of Open Access Journals (Sweden)

    Peng Zhang

    2016-04-01

    Full Text Available Separating two probability distributions from a mixture model that is made up of the combinations of the two is essential to a wide range of applications. For example, in information retrieval (IR, there often exists a mixture distribution consisting of a relevance distribution that we need to estimate and an irrelevance distribution that we hope to get rid of. Recently, a distribution separation method (DSM was proposed to approximate the relevance distribution, by separating a seed irrelevance distribution from the mixture distribution. It was successfully applied to an IR task, namely pseudo-relevance feedback (PRF, where the query expansion model is often a mixture term distribution. Although initially developed in the context of IR, DSM is indeed a general mathematical formulation for probability distribution separation. Thus, it is important to further generalize its basic analysis and to explore its connections to other related methods. In this article, we first extend DSM’s theoretical analysis, which was originally based on the Pearson correlation coefficient, to entropy-related measures, including the KL-divergence (Kullback–Leibler divergence, the symmetrized KL-divergence and the JS-divergence (Jensen–Shannon divergence. Second, we investigate the distribution separation idea in a well-known method, namely the mixture model feedback (MMF approach. We prove that MMF also complies with the linear combination assumption, and then, DSM’s linear separation algorithm can largely simplify the EM algorithm in MMF. These theoretical analyses, as well as further empirical evaluation results demonstrate the advantages of our DSM approach.

  5. A standardized method for the calibration of thermodynamic data for the prediction of gas chromatographic retention times.

    Science.gov (United States)

    McGinitie, Teague M; Ebrahimi-Najafabadi, Heshmatollah; Harynuk, James J

    2014-02-21

    A new method for calibrating thermodynamic data to be used in the prediction of analyte retention times is presented. The method allows thermodynamic data collected on one column to be used in making predictions across columns of the same stationary phase but with varying geometries. This calibration is essential as slight variances in the column inner diameter and stationary phase film thickness between columns or as a column ages will adversely affect the accuracy of predictions. The calibration technique uses a Grob standard mixture along with a Nelder-Mead simplex algorithm and a previously developed model of GC retention times based on a three-parameter thermodynamic model to estimate both inner diameter and stationary phase film thickness. The calibration method is highly successful with the predicted retention times for a set of alkanes, ketones and alcohols having an average error of 1.6s across three columns. Copyright © 2014 Elsevier B.V. All rights reserved.

  6. Investigation methods for the determination of thermodynamic properties of lithium alloys

    International Nuclear Information System (INIS)

    Sommer, F.

    1981-01-01

    For the determination of thermodynamic properties of the highly reactive lithium alloys, during the last years a number of measuring methods, especially apt for the investigation of these systems, have been developed. The most important measuring arrangements are presented in regard to their manner of function and their technical applicability for the measurements. Among these devices are high temperature calorimeters for the determination of mixing enthalpies of liquid alloys, whilst the formation enthalpies of intermetallic compounds can be determined using a suitable solution calorimeter. Heat contents measurements using a drop calorimeter are resulting in the determination of specific heats, of the enthalpy of fusion and of the temperature dependence of the mixing enthalpy. The Gibbs free enthalpy of mixing of lithium alloys can successfully be determined using suitable galvanic cells. (orig.)

  7. Methods of Evaluating Thermodynamic Properties of Landscape Cover Using Multispectral Reflected Radiation Measurements by the Landsat Satellite

    Directory of Open Access Journals (Sweden)

    Yuriy Puzachenko

    2013-09-01

    Full Text Available The paper discusses methods of evaluating thermodynamic properties of landscape cover based on multi-spectral measurements by the Landsat satellites. Authors demonstrate how these methods could be used for studying functionality of landscapes and for spatial interpolation of Flux NET system measurements.

  8. Multi-objective optimization of Stirling engine using Finite Physical Dimensions Thermodynamics (FPDT) method

    International Nuclear Information System (INIS)

    Li, Ruijie; Grosu, Lavinia; Queiros-Conde, Diogo

    2016-01-01

    Highlights: • A gamma Stirling engine has been optimized using FPDT method by multi-objective criteria. • Genetic algorithm and decision making methods were used to get Pareto frontier and optimum points. • It shows: total thermal conductance, hot temperature, stroke and diameter ratios can be improved. - Abstract: In this paper, a solar energy powered gamma type SE has been optimized using Finite Physical Dimensions Thermodynamics (FPDT) method by multi-objective criteria. Genetic algorithm was used to get the Pareto frontier, and optimum points were obtained using the decision making methods of LINMAP and TOPSIS. The optimization results have been compared with those obtained using the ecological method. It was shown that the multi-objective optimization in this paper has a better balance among the optimizing criteria (maximum mechanical power, maximum thermal efficiency and minimum entropy generation flow). The effects of the hot source temperature and the total thermal conductance of the engine on the Pareto frontier have been also studied. This sensibility study shows that an increase in the hot reservoir temperature can increase the output mechanical power, the thermal efficiency of the engine, but also the entropy generation rate. In addition to this, an increase of the total thermal conductance of the engine can strongly increase the output mechanical power and only slightly increase the thermal efficiency. These results allow us to improve the engine performance after some modifications as geometrical dimensions (diameter, stroke, heat exchange surface, etc.) and physical parameters (temperature, thermal conductivity).

  9. Thermodynamic analysis of ethanol/water system in a fuel cell reformer with the Gibbs energy minimization method

    International Nuclear Information System (INIS)

    Lima da Silva, Aline; De Fraga Malfatti, Celia; Heck, Nestor Cesar

    2003-01-01

    The use of fuel cells is a promising technology in the conversion of chemical to electrical energy. Due to environmental concerns related to the reduction of atmospheric pollution and greenhouse gases emissions such as CO 2 , NO x and hydrocarbons, there have been many researches about fuel cells using hydrogen as fuel. Hydrogen gas can be produced by several routes; a promising one is the steam reforming of ethanol. This route may become an important industrial process, especially for sugarcane producing countries. Ethanol is renewable energy and presents several advantages over other sources related to natural availability, storage and handling safety. In order to contribute to the understanding of the steam reforming of ethanol inside the reformer, this work displays a detailed thermodynamic analysis of the ethanol/water system, in the temperature range of 500-1200K, considering different H 2 O/ethanol reforming ratios. The equilibrium determinations were done with the help of the Gibbs energy minimization method using the Generalized Reduced Gradient algorithm (GRG). Based on literature data, the species considered in calculations were: H 2 , H 2 O, CO, CO 2 , CH 4 , C 2 H 4 , CH 3 CHO, C 2 H 5 OH (gas phase) and C gr . (graphite phase). The thermodynamic conditions for carbon deposition (probably soot) on catalyst during gas reforming were analyzed, in order to establish temperature ranges and H 2 O/ethanol ratios where carbon precipitation is not thermodynamically feasible. Experimental results from literature show that carbon deposition causes catalyst deactivation during reforming. This deactivation is due to encapsulating carbon that covers active phases on a catalyst substrate, e.g. Ni over Al 2 O 3 . In the present study, a mathematical relationship between Lagrange multipliers and the carbon activity (with reference to the graphite phase) was deduced, unveiling the carbon activity in the reformer atmosphere. From this, it is possible to foreseen if soot

  10. Stochastic thermodynamics

    Science.gov (United States)

    Eichhorn, Ralf; Aurell, Erik

    2014-04-01

    'Stochastic thermodynamics as a conceptual framework combines the stochastic energetics approach introduced a decade ago by Sekimoto [1] with the idea that entropy can consistently be assigned to a single fluctuating trajectory [2]'. This quote, taken from Udo Seifert's [3] 2008 review, nicely summarizes the basic ideas behind stochastic thermodynamics: for small systems, driven by external forces and in contact with a heat bath at a well-defined temperature, stochastic energetics [4] defines the exchanged work and heat along a single fluctuating trajectory and connects them to changes in the internal (system) energy by an energy balance analogous to the first law of thermodynamics. Additionally, providing a consistent definition of trajectory-wise entropy production gives rise to second-law-like relations and forms the basis for a 'stochastic thermodynamics' along individual fluctuating trajectories. In order to construct meaningful concepts of work, heat and entropy production for single trajectories, their definitions are based on the stochastic equations of motion modeling the physical system of interest. Because of this, they are valid even for systems that are prevented from equilibrating with the thermal environment by external driving forces (or other sources of non-equilibrium). In that way, the central notions of equilibrium thermodynamics, such as heat, work and entropy, are consistently extended to the non-equilibrium realm. In the (non-equilibrium) ensemble, the trajectory-wise quantities acquire distributions. General statements derived within stochastic thermodynamics typically refer to properties of these distributions, and are valid in the non-equilibrium regime even beyond the linear response. The extension of statistical mechanics and of exact thermodynamic statements to the non-equilibrium realm has been discussed from the early days of statistical mechanics more than 100 years ago. This debate culminated in the development of linear response

  11. The general theory of the mechanical, electromagnetic and thermodynamic properties of black holes

    International Nuclear Information System (INIS)

    Carter, B.

    1979-01-01

    The introductory section includes a brief account of the basic mathematical concept of a black hole in a general dynamical context. This is followed by a more detailed examination of the properties of the horizon with particular reference to situations in which the black hole is allowed to tend asymptotically towards a stationary final equilibrium state. A more specialized description is then provided of the properties of the horizon in an exactly stationary state. Quasi-stationary states are next considered. The mass of a black hole is discussed. The final section summarizes the results that provide the justification for the belief that a stationary, asymptotically flat black hole state is fully determined by its mass and angular momentum when external matter and fields are absent, or by its mass, angular momentum, and electric charge if electromagnetic fields are allowed for. (U.K.)

  12. Generalization of first-principles thermodynamic model: Application to hexagonal close-packed ε-Fe3N

    DEFF Research Database (Denmark)

    Bakkedal, Morten B.; Shang, Shu- Li; Liu, Zi-Kui

    2016-01-01

    A complete first-principles thermodynamic model was developed and applied to hexagonal close-packed structure ε-Fe3N. The electronic structure was calculated using density functional theory and the quasiharmonic phonon approximation to determine macroscopic thermodynamic properties at finite...

  13. Statistical thermodynamics

    CERN Document Server

    Schrödinger, Erwin

    1952-01-01

    Nobel Laureate's brilliant attempt to develop a simple, unified standard method of dealing with all cases of statistical thermodynamics - classical, quantum, Bose-Einstein, Fermi-Dirac, and more.The work also includes discussions of Nernst theorem, Planck's oscillator, fluctuations, the n-particle problem, problem of radiation, much more.

  14. An energy-stable generalized- α method for the Swift–Hohenberg equation

    KAUST Repository

    Sarmiento, Adel; Espath, L.F.R.; Vignal, P.; Dalcin, Lisandro; Parsani, Matteo; Calo, V.M.

    2017-01-01

    We propose a second-order accurate energy-stable time-integration method that controls the evolution of numerical instabilities introducing numerical dissipation in the highest-resolved frequencies. Our algorithm further extends the generalizedmethod and provides control over dissipation via the spectral radius. We derive the first and second laws of thermodynamics for the Swift–Hohenberg equation and provide a detailed proof of the unconditional energy stability of our algorithm. Finally, we present numerical results to verify the energy stability and its second-order accuracy in time.

  15. An energy-stable generalized- α method for the Swift–Hohenberg equation

    KAUST Repository

    Sarmiento, Adel

    2017-11-16

    We propose a second-order accurate energy-stable time-integration method that controls the evolution of numerical instabilities introducing numerical dissipation in the highest-resolved frequencies. Our algorithm further extends the generalizedmethod and provides control over dissipation via the spectral radius. We derive the first and second laws of thermodynamics for the Swift–Hohenberg equation and provide a detailed proof of the unconditional energy stability of our algorithm. Finally, we present numerical results to verify the energy stability and its second-order accuracy in time.

  16. Maximally Localized States and Quantum Corrections of Black Hole Thermodynamics in the Framework of a New Generalized Uncertainty Principle

    International Nuclear Information System (INIS)

    Zhang, Shao-Jun; Miao, Yan-Gang; Zhao, Ying-Jie

    2015-01-01

    As a generalized uncertainty principle (GUP) leads to the effects of the minimal length of the order of the Planck scale and UV/IR mixing, some significant physical concepts and quantities are modified or corrected correspondingly. On the one hand, we derive the maximally localized states—the physical states displaying the minimal length uncertainty associated with a new GUP proposed in our previous work. On the other hand, in the framework of this new GUP we calculate quantum corrections to the thermodynamic quantities of the Schwardzschild black hole, such as the Hawking temperature, the entropy, and the heat capacity, and give a remnant mass of the black hole at the end of the evaporation process. Moreover, we compare our results with that obtained in the frameworks of several other GUPs. In particular, we observe a significant difference between the situations with and without the consideration of the UV/IR mixing effect in the quantum corrections to the evaporation rate and the decay time. That is, the decay time can greatly be prolonged in the former case, which implies that the quantum correction from the UV/IR mixing effect may give rise to a radical rather than a tiny influence to the Hawking radiation.

  17. Development of a thermodynamic data base for selected heavy metals

    International Nuclear Information System (INIS)

    Hageman, Sven; Scharge, Tina; Willms, Thomas

    2015-07-01

    The report on the development of a thermodynamic data base for selected heavy metals covers the description of experimental methods, the thermodynamic model for chromate, the thermodynamic model for dichromate, the thermodynamic model for manganese (II), the thermodynamic model for cobalt, the thermodynamic model for nickel, the thermodynamic model for copper (I), the thermodynamic model for copper(II), the thermodynamic model for mercury (0) and mercury (I), the thermodynamic model for mercury (III), the thermodynamic model for arsenate.

  18. The generalized second law of thermodynamics for the interacting polytropic dark energy in non-flat FRW universe enclosed by the apparent horizon

    International Nuclear Information System (INIS)

    Karami, K.; Ghaffari, S.

    2010-01-01

    We investigate the validity of the generalized second law of thermodynamics in a non-flat FRW universe containing the interacting polytropic dark energy with cold dark matter. The boundary of the universe is assumed to be enclosed by the dynamical apparent horizon. We show that for this model under thermal equilibrium with the Hawking radiation, the generalized second law is always satisfied throughout the history of the universe for any spatial curvature, independently of the deceleration parameter.

  19. The generalized second law of thermodynamics for the interacting polytropic dark energy in non-flat FRW universe enclosed by the apparent horizon

    Energy Technology Data Exchange (ETDEWEB)

    Karami, K., E-mail: KKarami@uok.ac.i [Department of Physics, University of Kurdistan, Pasdaran St., Sanandaj (Iran, Islamic Republic of); Research Institute for Astronomy and Astrophysics of Maragha (RIAAM), Maragha (Iran, Islamic Republic of); Ghaffari, S. [Department of Physics, University of Kurdistan, Pasdaran St., Sanandaj (Iran, Islamic Republic of)

    2010-05-03

    We investigate the validity of the generalized second law of thermodynamics in a non-flat FRW universe containing the interacting polytropic dark energy with cold dark matter. The boundary of the universe is assumed to be enclosed by the dynamical apparent horizon. We show that for this model under thermal equilibrium with the Hawking radiation, the generalized second law is always satisfied throughout the history of the universe for any spatial curvature, independently of the deceleration parameter.

  20. A network thermodynamic method for numerical solution of the Nernst-Planck and Poisson equation system with application to ionic transport through membranes.

    Science.gov (United States)

    Horno, J; González-Caballero, F; González-Fernández, C F

    1990-01-01

    Simple techniques of network thermodynamics are used to obtain the numerical solution of the Nernst-Planck and Poisson equation system. A network model for a particular physical situation, namely ionic transport through a thin membrane with simultaneous diffusion, convection and electric current, is proposed. Concentration and electric field profiles across the membrane, as well as diffusion potential, have been simulated using the electric circuit simulation program, SPICE. The method is quite general and extremely efficient, permitting treatments of multi-ion systems whatever the boundary and experimental conditions may be.

  1. Statistical thermodynamics

    International Nuclear Information System (INIS)

    Hwang, Jeong Ui; Jang, Jong Jae; Jee, Jong Gi

    1987-01-01

    The contents of this book are thermodynamics on the law of thermodynamics, classical thermodynamics and molecule thermodynamics, basics of molecule thermodynamics, molecule and assembly partition function, molecule partition function, classical molecule partition function, thermodynamics function for ideal assembly in fixed system, thermodynamics function for ideal assembly in running system, Maxwell-Boltzmann's law of distribution, chemical equilibrium like calculation of equilibrium constant and theory of absolute reaction rate.

  2. Macromolecular competition titration method accessing thermodynamics of the unmodified macromolecule-ligand interactions through spectroscopic titrations of fluorescent analogs.

    Science.gov (United States)

    Bujalowski, Wlodzimierz; Jezewska, Maria J

    2011-01-01

    Analysis of thermodynamically rigorous binding isotherms provides fundamental information about the energetics of the ligand-macromolecule interactions and often an invaluable insight about the structure of the formed complexes. The Macromolecular Competition Titration (MCT) method enables one to quantitatively obtain interaction parameters of protein-nucleic acid interactions, which may not be available by other methods, particularly for the unmodified long polymer lattices and specific nucleic acid substrates, if the binding is not accompanied by adequate spectroscopic signal changes. The method can be applied using different fluorescent nucleic acids or fluorophores, although the etheno-derivatives of nucleic acid are especially suitable as they are relatively easy to prepare, have significant blue fluorescence, their excitation band lies far from the protein absorption spectrum, and the modification eliminates the possibility of base pairing with other nucleic acids. The MCT method is not limited to the specific size of the reference nucleic acid. Particularly, a simple analysis of the competition titration experiments is described in which the fluorescent, short fragment of nucleic acid, spanning the exact site-size of the protein-nucleic acid complex, and binding with only a 1:1 stoichiometry to the protein, is used as a reference macromolecule. Although the MCT method is predominantly discussed as applied to studying protein-nucleic acid interactions, it can generally be applied to any ligand-macromolecule system by monitoring the association reaction using the spectroscopic signal originating from the reference macromolecule in the presence of the competing macromolecule, whose interaction parameters with the ligand are to be determined. Copyright © 2011 Elsevier Inc. All rights reserved.

  3. Macromolecular Competition Titration Method: Accessing Thermodynamics of the Unmodified Macromolecule–Ligand Interactions Through Spectroscopic Titrations of Fluorescent Analogs

    Science.gov (United States)

    Bujalowski, Wlodzimierz; Jezewska, Maria J.

    2011-01-01

    Analysis of thermodynamically rigorous binding isotherms provides fundamental information about the energetics of the ligand–macromolecule interactions and often an invaluable insight about the structure of the formed complexes. The Macromolecular Competition Titration (MCT) method enables one to quantitatively obtain interaction parameters of protein–nucleic acid interactions, which may not be available by other methods, particularly for the unmodified long polymer lattices and specific nucleic acid substrates, if the binding is not accompanied by adequate spectroscopic signal changes. The method can be applied using different fluorescent nucleic acids or fluorophores, although the etheno-derivatives of nucleic acid are especially suitable as they are relatively easy to prepare, have significant blue fluorescence, their excitation band lies far from the protein absorption spectrum, and the modification eliminates the possibility of base pairing with other nucleic acids. The MCT method is not limited to the specific size of the reference nucleic acid. Particularly, a simple analysis of the competition titration experiments is described in which the fluorescent, short fragment of nucleic acid, spanning the exact site-size of the protein–nucleic acid complex, and binding with only a 1:1 stoichiometry to the protein, is used as a reference macromolecule. Although the MCT method is predominantly discussed as applied to studying protein–nucleic acid interactions, it can generally be applied to any ligand–macromolecule system by monitoring the association reaction using the spectroscopic signal originating from the reference macromolecule in the presence of the competing macromolecule, whose interaction parameters with the ligand are to be determined. PMID:21195223

  4. A GPU-Accelerated Parameter Interpolation Thermodynamic Integration Free Energy Method.

    Science.gov (United States)

    Giese, Timothy J; York, Darrin M

    2018-03-13

    There has been a resurgence of interest in free energy methods motivated by the performance enhancements offered by molecular dynamics (MD) software written for specialized hardware, such as graphics processing units (GPUs). In this work, we exploit the properties of a parameter-interpolated thermodynamic integration (PI-TI) method to connect states by their molecular mechanical (MM) parameter values. This pathway is shown to be better behaved for Mg 2+ → Ca 2+ transformations than traditional linear alchemical pathways (with and without soft-core potentials). The PI-TI method has the practical advantage that no modification of the MD code is required to propagate the dynamics, and unlike with linear alchemical mixing, only one electrostatic evaluation is needed (e.g., single call to particle-mesh Ewald) leading to better performance. In the case of AMBER, this enables all the performance benefits of GPU-acceleration to be realized, in addition to unlocking the full spectrum of features available within the MD software, such as Hamiltonian replica exchange (HREM). The TI derivative evaluation can be accomplished efficiently in a post-processing step by reanalyzing the statistically independent trajectory frames in parallel for high throughput. We also show how one can evaluate the particle mesh Ewald contribution to the TI derivative evaluation without needing to perform two reciprocal space calculations. We apply the PI-TI method with HREM on GPUs in AMBER to predict p K a values in double stranded RNA molecules and make comparison with experiments. Convergence to under 0.25 units for these systems required 100 ns or more of sampling per window and coupling of windows with HREM. We find that MM charges derived from ab initio QM/MM fragment calculations improve the agreement between calculation and experimental results.

  5. Thermodynamic and economic evaluations of a geothermal district heating system using advanced exergy-based methods

    International Nuclear Information System (INIS)

    Tan, Mehmet; Keçebaş, Ali

    2014-01-01

    Highlights: • Evaluation of a GDHS using advanced exergy-based methods. • Comparison of the results of the conventional and advanced exergy-based methods. • The modified exergetic efficiency and exergoeconomic factor are found as 45% and 13%. • Improvement and total cost-savings potentials are found to be 3% and 14%. • All the pumps have the highest improvement potential and total cost-savings potential. - Abstract: In this paper, a geothermal district heating system (GDHS) is comparatively evaluated in terms of thermodynamic and economic aspects using advanced exergy-based methods to identify the potential for improvement, the interactions among system components, and the direction and potential for energy savings. The actual operational data are taken from the Sarayköy GDHS, Turkey. In the advanced exergetic and exergoeconomic analyses, the exergy destruction and the total operating cost within each component of the system are split into endogenous/exogenous and unavoidable/avoidable parts. The advantages of these analyses over conventional ones are demonstrated. The results indicate that the advanced exergy-based method is a more meaningful and effective tool than the conventional one for system performance evaluation. The exergetic efficiency and the exergoeconomic factor of the overall system for the Sarayköy GDHS were determined to be 43.72% and 5.25% according to the conventional tools and 45.06% and 12.98% according to the advanced tools. The improvement potential and the total cost-savings potential of the overall system were also determined to be 2.98% and 14.05%, respectively. All of the pumps have the highest improvement potential and total cost-savings potential because the pumps were selected to have high power during installation at the Sarayköy GDHS

  6. General methods for analyzing bounded proportion data

    OpenAIRE

    Hossain, Abu

    2017-01-01

    This thesis introduces two general classes of models for analyzing proportion response variable when the response variable Y can take values between zero and one, inclusive of zero and/or one. The models are inflated GAMLSS model and generalized Tobit GAMLSS model. The inflated GAMLSS model extends the flexibility of beta inflated models by allowing the distribution on (0,1) of the continuous component of the dependent variable to come from any explicit or transformed (i.e. logit or truncated...

  7. Applicability of the minimum entropy generation method for optimizing thermodynamic cycles

    Institute of Scientific and Technical Information of China (English)

    Cheng Xue-Tao; Liang Xin-Gang

    2013-01-01

    Entropy generation is often used as a figure of merit in thermodynamic cycle optimizations.In this paper,it is shown that the applicability of the minimum entropy generation method to optimizing output power is conditional.The minimum entropy generation rate and the minimum entropy generation number do not correspond to the maximum output power when the total heat into the system of interest is not prescribed.For the cycles whose working medium is heated or cooled by streams with prescribed inlet temperatures and prescribed heat capacity flow rates,it is theoretically proved that both the minimum entropy generation rate and the minimum entropy generation number correspond to the maximum output power when the virtual entropy generation induced by dumping the used streams into the environment is considered.However,the minimum principle of entropy generation is not tenable in the case that the virtual entropy generation is not included,because the total heat into the system of interest is not fixed.An irreversible Carnot cycle and an irreversible Brayton cycle are analysed.The minimum entropy generation rate and the minimum entropy generation number do not correspond to the maximum output power if the heat into the system of interest is not prescribed.

  8. Generalization of the Moszkovski-Scott method

    International Nuclear Information System (INIS)

    Balbutsev, E.B.

    1976-01-01

    A constant separation parameter is proposed to be used in the Moszkovski-Scott method for solving the Bethe-Goldstone equation. After such a modification one can apply the method to odd states of relative motion, not only to even ones. Some essential inaccuracies of the original method are eliminated, as well

  9. Fluctuations, Finite-Size Effects and the Thermodynamic Limit in Computer Simulations: Revisiting the Spatial Block Analysis Method

    Directory of Open Access Journals (Sweden)

    Maziar Heidari

    2018-03-01

    Full Text Available The spatial block analysis (SBA method has been introduced to efficiently extrapolate thermodynamic quantities from finite-size computer simulations of a large variety of physical systems. In the particular case of simple liquids and liquid mixtures, by subdividing the simulation box into blocks of increasing size and calculating volume-dependent fluctuations of the number of particles, it is possible to extrapolate the bulk isothermal compressibility and Kirkwood–Buff integrals in the thermodynamic limit. Only by explicitly including finite-size effects, ubiquitous in computer simulations, into the SBA method, the extrapolation to the thermodynamic limit can be achieved. In this review, we discuss two of these finite-size effects in the context of the SBA method due to (i the statistical ensemble and (ii the finite integration domains used in computer simulations. To illustrate the method, we consider prototypical liquids and liquid mixtures described by truncated and shifted Lennard–Jones (TSLJ potentials. Furthermore, we show some of the most recent developments of the SBA method, in particular its use to calculate chemical potentials of liquids in a wide range of density/concentration conditions.

  10. First general methods toward aldehyde enolphosphates.

    Science.gov (United States)

    Barthes, Nicolas; Grison, Claude

    2012-02-01

    We herein report two innovative methods toward aldehyde enolphosphates and the first saccharidic aldehyde enolphosphates. Aldehyde enolphosphate function is worthwhile to be considered as a good phosphoenolpyruvate analogue. Copyright © 2011 Elsevier Inc. All rights reserved.

  11. General method of quantitative spectrographic analysis

    International Nuclear Information System (INIS)

    Capdevila, C.; Roca, M.

    1966-01-01

    A spectrographic method was developed to determine 23 elements in a wide range of concentrations; the method can be applied to metallic or refractory samples. Previous melting with lithium tetraborate and germanium oxide is done in order to avoid the influence of matrix composition and crystalline structure. Germanium oxide is also employed as internal standard. The resulting beads ar mixed with graphite powder (1:1) and excited in a 10 amperes direct current arc. (Author) 12 refs

  12. Theoretical Analysis of Thermodynamic Effect of Cavitation in Cryogenic Inducer Using Singularity Method

    Directory of Open Access Journals (Sweden)

    S. Watanabe

    2008-01-01

    Full Text Available Vapor production in cavitation extracts the latent heat of evaporation from the surrounding liquid, which decreases the local temperature, and hence the local vapor pressure in the vicinity of cavity. This is called thermodynamic/thermal effect of cavitation and leads to the good suction performance of cryogenic turbopumps. We have already established the simple analysis of partially cavitating flow with the thermodynamic effect, where the latent heat extraction and the heat transfer between the cavity and the ambient fluid are taken into account. In the present study, we carry out the analysis for cavitating inducer and compare it with the experimental data available from literatures using Freon R-114 and liquid nitrogen. It is found that the present analysis can simulate fairly well the thermodynamic effect of cavitation and some modification of the analysis considering the real fluid properties, that is, saturation characteristic, is favorable for more qualitative agreement.

  13. Simulated pressure denaturation thermodynamics of ubiquitin.

    Science.gov (United States)

    Ploetz, Elizabeth A; Smith, Paul E

    2017-12-01

    Simulations of protein thermodynamics are generally difficult to perform and provide limited information. It is desirable to increase the degree of detail provided by simulation and thereby the potential insight into the thermodynamic properties of proteins. In this study, we outline how to analyze simulation trajectories to decompose conformation-specific, parameter free, thermodynamically defined protein volumes into residue-based contributions. The total volumes are obtained using established methods from Fluctuation Solution Theory, while the volume decomposition is new and is performed using a simple proximity method. Native and fully extended ubiquitin are used as the test conformations. Changes in the protein volumes are then followed as a function of pressure, allowing for conformation-specific protein compressibility values to also be obtained. Residue volume and compressibility values indicate significant contributions to protein denaturation thermodynamics from nonpolar and coil residues, together with a general negative compressibility exhibited by acidic residues. Copyright © 2017 Elsevier B.V. All rights reserved.

  14. THERMODYNAMIC DEPRESSION OF IONIZATION POTENTIALS IN NONIDEAL PLASMAS: GENERALIZED SELF-CONSISTENCY CRITERION AND A BACKWARD SCHEME FOR DERIVING THE EXCESS FREE ENERGY

    International Nuclear Information System (INIS)

    Zaghloul, Mofreh R.

    2009-01-01

    Accurate and consistent prediction of thermodynamic properties is of great importance in high-energy density physics and in modeling stellar atmospheres and interiors as well. Modern descriptions of thermodynamic properties of such nonideal plasma systems are sophisticated and/or full of pitfalls that make it difficult, if not impossible, to reproduce. The use of the Saha equation modified at high densities by incorporating simple expressions for depression of ionization potentials is very convenient in that context. However, as it is commonly known, the incorporation of ad hoc or empirical expressions for the depression of ionization potentials in the Saha equation leads to thermodynamic inconsistencies. The problem of thermodynamic consistency of ionization potentials depression in nonideal plasmas is investigated and a criterion is derived, which shows immediately, whether a particular model for the ionization potential depression is self-consistent, that is, whether it can be directly related to a modification of the free-energy function, or not. A backward scheme is introduced which can be utilized to derive nonideality corrections to the free-energy function from formulas of ionization potentials depression derived from plasma microfields or in ad hoc or empirical fashion provided that the aforementioned self-consistency criterion is satisfied. The value and usefulness of such a backward method are pointed out and discussed. The above-mentioned criterion is applied to investigate the thermodynamic consistency of some historic models in the literature and an optional routine is introduced to recover their thermodynamic consistencies while maintaining the same functional dependence on the species densities as in the original models. Sample computational problems showing the effect of the proposed modifications on the computed plasma composition are worked out and presented.

  15. Discounted Markov games : generalized policy iteration method

    NARCIS (Netherlands)

    Wal, van der J.

    1978-01-01

    In this paper, we consider two-person zero-sum discounted Markov games with finite state and action spaces. We show that the Newton-Raphson or policy iteration method as presented by Pollats-chek and Avi-Itzhak does not necessarily converge, contradicting a proof of Rao, Chandrasekaran, and Nair.

  16. Methods for summing general Kapteyn series

    Energy Technology Data Exchange (ETDEWEB)

    Tautz, R C [Zentrum fuer Astronomie und Astrophysik, Technische Universitaet Berlin, Hardenbergstrasse 36, D-10623 Berlin (Germany); Lerche, I [Institut fuer Geowissenschaften, Naturwissenschaftliche Fakultaet III, Martin-Luther-Universitaet Halle, D-06099 Halle (Germany); Dominici, D, E-mail: rct@gmx.eu, E-mail: lercheian@yahoo.com, E-mail: dominicd@newpaltz.edu [Department of Mathematics, State University of New York at New Paltz, 1 Hawk Dr, New Paltz, NY 12561-2443 (United States)

    2011-09-23

    The general features and characteristics of Kapteyn series, which are a special type of series involving the Bessel function, are investigated. For many applications in physics, astrophysics and mathematics, it is crucial to have closed-form expressions in order to determine their functional structure and parametric behavior. The closed-form expressions of Kapteyn series have mostly been limited to special cases, even though there are often similarities in the approaches used to reduce the series to analytically tractable forms. The goal of this paper is to review the previous work in the area and to show that Kapteyn series can be expressed as trigonometric or gamma function series, which can be evaluated in a closed form for specific parameters. Two examples with a similar structure are given, showing the complexity of Kapteyn series. (paper)

  17. Black Holes and Thermodynamics

    OpenAIRE

    Wald, Robert M.

    1997-01-01

    We review the remarkable relationship between the laws of black hole mechanics and the ordinary laws of thermodynamics. It is emphasized that - in analogy with the laws of thermodynamics - the validity the laws of black hole mechanics does not appear to depend upon the details of the underlying dynamical theory (i.e., upon the particular field equations of general relativity). It also is emphasized that a number of unresolved issues arise in ``ordinary thermodynamics'' in the context of gener...

  18. Investigation of thermodynamic and mechanical properties of AlyIn1-yP alloys by statistical moment method

    Science.gov (United States)

    Ha, Vu Thi Thanh; Hung, Vu Van; Hanh, Pham Thi Minh; Tuyen, Nguyen Viet; Hai, Tran Thi; Hieu, Ho Khac

    2018-03-01

    The thermodynamic and mechanical properties of III-V zinc-blende AlP, InP semiconductors and their alloys have been studied in detail from statistical moment method taking into account the anharmonicity effects of the lattice vibrations. The nearest neighbor distance, thermal expansion coefficient, bulk moduli, specific heats at the constant volume and constant pressure of the zincblende AlP, InP and AlyIn1-yP alloys are calculated as functions of the temperature. The statistical moment method calculations are performed by using the many-body Stillinger-Weber potential. The concentration dependences of the thermodynamic quantities of zinc-blende AlyIn1-yP crystals have also been discussed and compared with those of the experimental results. Our results are reasonable agreement with earlier density functional theory calculations and can provide useful qualitative information for future experiments. The moment method then can be developed extensively for studying the atomistic structure and thermodynamic properties of nanoscale materials as well.

  19. A method for the selection of a functional form for a thermodynamic equation of state using weighted linear least squares stepwise regression

    Science.gov (United States)

    Jacobsen, R. T.; Stewart, R. B.; Crain, R. W., Jr.; Rose, G. L.; Myers, A. F.

    1976-01-01

    A method was developed for establishing a rational choice of the terms to be included in an equation of state with a large number of adjustable coefficients. The methods presented were developed for use in the determination of an equation of state for oxygen and nitrogen. However, a general application of the methods is possible in studies involving the determination of an optimum polynomial equation for fitting a large number of data points. The data considered in the least squares problem are experimental thermodynamic pressure-density-temperature data. Attention is given to a description of stepwise multiple regression and the use of stepwise regression in the determination of an equation of state for oxygen and nitrogen.

  20. Stability range of MoC (hp2). II. Thermodynamic properties of generalized Lewis acid-base intermetallics

    International Nuclear Information System (INIS)

    Koukouvetakis, J.

    1988-01-01

    The γ-MoC phase with the hexagonal WC structure was prepared without the presence of metal stabilizers at temperatures below 1000 degree C. This phase was found to be thermodynamically stable at low temperatures and decomposed to Mo 2 C and graphite at 1400 K. Using equilibrium and thermodynamic data, the thermodynamic quantities of this phase were calculated. Oxide equilibration and solid-state galvanic cell experiments were used to study thermodynamic properties of binary Lewis acid-base stabilized transition-metal alloys. The activity of vanadium was determined in alloys of vanadium with platinum-group metals such as Rh, Pd, and Ir at 1000 degree C. The activities of titanium in titanium-iridium alloys and of niobium in Nb 3 Ir were determined at 1400 degree C. The ternary phase diagram of V-Pd-O at 1000 degree C was obtained. Based on the vanadium-palladium results, a partial titration curve of palladium by vanadium was constructed. The excess partial molar Gibbs free energy of vanadium at infinite dilution was found to be -36.4 kcal mol -1 at 1000 degree C. Results are in agreement with the predictions of Brewer's theory of transition-metal alloy acid-base behavior

  1. Prospect on general software of Monte Carlo method

    International Nuclear Information System (INIS)

    Pei Lucheng

    1992-01-01

    This is a short paper on the prospect of Monte Carlo general software. The content consists of cluster sampling method, zero variance technique, self-improved method, and vectorized Monte Carlo method

  2. Concepts of the First Law of Thermodynamic and of Energy. As analysis methods of energetic system operation

    International Nuclear Information System (INIS)

    Hernandez, L.F.

    1998-01-01

    The technologies developed from 1973 on rational use, conservation and efficiency in the use of energy updated in a framework of sustain ability energetic and environment protection, it has not taken into account the concepts of quality of energy within of any energetic system (Source - Technology - Final Use), neither the favorable economic and technical implications of adopting the concepts of the Exergy and of exegetic efficiency, derivatives from the Second Law of the Thermodynamic, those which should be included as methods in the environmental and economic technical evaluations of an energetic system. This article presents the basic development of the concepts referenced from the Zero Law of the Thermodynamic, illustrating with examples the advantages to incorporate them as valuation and comparison parameters

  3. Generalized direct Lyapunov method for the analysis of stability and attraction in general time systems

    International Nuclear Information System (INIS)

    Druzhinina, O V; Shestakov, A A

    2002-01-01

    A generalized direct Lyapunov method is put forward for the study of stability and attraction in general time systems of the following types: the classical dynamical system in the sense of Birkhoff, the general system in the sense of Zubov, the general system in the sense of Seibert, the general system with delay, and the general 'input-output' system. For such systems, with the help of generalized Lyapunov functions with respect to two filters, two quasifilters, or two filter bases, necessary and sufficient conditions for stability and attraction are obtained under minimal assumptions about the mathematical structure of the general system

  4. Statistical thermodynamics

    International Nuclear Information System (INIS)

    Lim, Gyeong Hui

    2008-03-01

    This book consists of 15 chapters, which are basic conception and meaning of statistical thermodynamics, Maxwell-Boltzmann's statistics, ensemble, thermodynamics function and fluctuation, statistical dynamics with independent particle system, ideal molecular system, chemical equilibrium and chemical reaction rate in ideal gas mixture, classical statistical thermodynamics, ideal lattice model, lattice statistics and nonideal lattice model, imperfect gas theory on liquid, theory on solution, statistical thermodynamics of interface, statistical thermodynamics of a high molecule system and quantum statistics

  5. Quasiparticles and thermodynamical consistency

    International Nuclear Information System (INIS)

    Shanenko, A.A.; Biro, T.S.; Toneev, V.D.

    2003-01-01

    A brief and simple introduction into the problem of the thermodynamical consistency is given. The thermodynamical consistency relations, which should be taken into account under constructing a quasiparticle model, are found in a general manner from the finite-temperature extension of the Hellmann-Feynman theorem. Restrictions following from these relations are illustrated by simple physical examples. (author)

  6. Solvation thermodynamics

    CERN Document Server

    Ben-Naim, Arieh

    1987-01-01

    This book deals with a subject that has been studied since the beginning of physical chemistry. Despite the thousands of articles and scores of books devoted to solvation thermodynamics, I feel that some fundamen­ tal and well-established concepts underlying the traditional approach to this subject are not satisfactory and need revision. The main reason for this need is that solvation thermodynamics has traditionally been treated in the context of classical (macroscopic) ther­ modynamics alone. However, solvation is inherently a molecular pro­ cess, dependent upon local rather than macroscopic properties of the system. Therefore, the starting point should be based on statistical mechanical methods. For many years it has been believed that certain thermodynamic quantities, such as the standard free energy (or enthalpy or entropy) of solution, may be used as measures of the corresponding functions of solvation of a given solute in a given solvent. I first challenged this notion in a paper published in 1978 b...

  7. Property Uncertainty Analysis and Methods for Optimal Working Fluids of Thermodynamic Cycles

    DEFF Research Database (Denmark)

    Frutiger, Jerome

    in the context of an industrial organic Rankine cycle, used for the recovery of waste heat from an engine of a marine container ship. The study illustrates that the model structure is vital for the uncertainties of equations of state and suggests that uncertainty becomes a criterion (along with e.g. goodness......-of-fit or ease of use) for the selection of an equation of state for a specific application. Furthermore, two studies on the identification of suitable working fluids for thermodynamic cycles are presented. The first one selects and assesses working fluid candidates for an organic Rankine cycle system to recover......There is an increasing interest in recovering industrial waste heat at low tempera-tures (70-250◦C). Thermodynamic cycles, such as heat pumps or organic Rankine cycles, can recover this heat and transfer it to other process streams or convert it into electricity. The working fluid, circulating...

  8. Thermodynamic properties of Mg2Si and Mg2Ge investigated by first principles method

    International Nuclear Information System (INIS)

    Wang, Hanfu; Jin, Hao; Chu, Weiguo; Guo, Yanjun

    2010-01-01

    The lattice dynamics and thermodynamic properties of Mg 2 Si and Mg 2 Ge are studied based on the first principles calculations. We obtain the phonon dispersion curves and phonon density of states spectra using the density functional perturbation theory with local density approximations. By employing the quasi-harmonic approximation, we calculate the temperature dependent Helmholtz free energy, bulk modulus, thermal expansion coefficient, specific heat, Debye temperature and overall Grueneisen coefficient. The results are in good agreement with available experimental data and previous theoretical studies. The thermal conductivities of both compounds are then estimated with the Slack's equation. By carefully choosing input parameters, especially the acoustic Debye temperature, we find that the calculated thermal conductivities agree fairly well with the experimental values above 80 K for both compounds. This demonstrates that the lattice thermal conductivity of simple cubic semiconductors may be estimated with satisfactory accuracy by combining the Slack's equation with the necessary thermodynamics parameters derived completely from the first principles calculations.

  9. Correct thermodynamic forces in Tsallis thermodynamics: connection with Hill nanothermodynamics

    International Nuclear Information System (INIS)

    Garcia-Morales, Vladimir; Cervera, Javier; Pellicer, Julio

    2005-01-01

    The equivalence between Tsallis thermodynamics and Hill's nanothermodynamics is established. The correct thermodynamic forces in Tsallis thermodynamics are pointed out. Through this connection we also find a general expression for the entropic index q which we illustrate with two physical examples, allowing in both cases to relate q to the underlying dynamics of the Hamiltonian systems

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

    Science.gov (United States)

    Naef, Rudolf; Acree, William E

    2017-06-25

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

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

    Directory of Open Access Journals (Sweden)

    Rudolf Naef

    2017-06-01

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

  12. On Self-Adaptive Method for General Mixed Variational Inequalities

    Directory of Open Access Journals (Sweden)

    Abdellah Bnouhachem

    2008-01-01

    Full Text Available We suggest and analyze a new self-adaptive method for solving general mixed variational inequalities, which can be viewed as an improvement of the method of (Noor 2003. Global convergence of the new method is proved under the same assumptions as Noor's method. Some preliminary computational results are given to illustrate the efficiency of the proposed method. Since the general mixed variational inequalities include general variational inequalities, quasivariational inequalities, and nonlinear (implicit complementarity problems as special cases, results proved in this paper continue to hold for these problems.

  13. A Generalized Autocovariance Least-Squares Method for Covariance Estimation

    DEFF Research Database (Denmark)

    Åkesson, Bernt Magnus; Jørgensen, John Bagterp; Poulsen, Niels Kjølstad

    2007-01-01

    A generalization of the autocovariance least- squares method for estimating noise covariances is presented. The method can estimate mutually correlated system and sensor noise and can be used with both the predicting and the filtering form of the Kalman filter.......A generalization of the autocovariance least- squares method for estimating noise covariances is presented. The method can estimate mutually correlated system and sensor noise and can be used with both the predicting and the filtering form of the Kalman filter....

  14. Choice of the thermodynamic variables

    International Nuclear Information System (INIS)

    Balian, R.

    1985-09-01

    Some basic ideas of thermodynamics and statistical mechanics, both at equilibrium and off equilibrium, are recalled. In particular, the selection of relevant variables which underlies any macroscopic description is discussed, together with the meaning of the various thermodynamic quantities, in order to set the thermodynamic approaches used in nuclear physics in a general prospect [fr

  15. Experimental thermodynamics experimental thermodynamics of non-reacting fluids

    CERN Document Server

    Neindre, B Le

    2013-01-01

    Experimental Thermodynamics, Volume II: Experimental Thermodynamics of Non-reacting Fluids focuses on experimental methods and procedures in the study of thermophysical properties of fluids. The selection first offers information on methods used in measuring thermodynamic properties and tests, including physical quantities and symbols for physical quantities, thermodynamic definitions, and definition of activities and related quantities. The text also describes reference materials for thermometric fixed points, temperature measurement under pressures, and pressure measurements. The publicatio

  16. Linearization-based method for solving a multicomponent diffusion phase-field model with arbitrary solution thermodynamics

    Science.gov (United States)

    Welland, M. J.; Tenuta, E.; Prudil, A. A.

    2017-06-01

    This article describes a phase-field model for an isothermal multicomponent, multiphase system which avoids implicit interfacial energy contributions by starting from a grand potential formulation. A method is developed for incorporating arbitrary forms of the equilibrium thermodynamic potentials in all phases to determine an explicit relationship between chemical potentials and species concentrations. The model incorporates variable densities between adjacent phases, defect migration, and dependence of internal pressure on object dimensions ranging from the macro- to nanoscale. A demonstrative simulation of an overpressurized nanoscopic intragranular bubble in nuclear fuel migrating to a grain boundary under kinetically limited vacancy diffusion is shown.

  17. Artificial intelligent methods for thermodynamic evaluation of ammonia-water refrigeration systems

    International Nuclear Information System (INIS)

    Sencan, Arzu

    2006-01-01

    In this paper, Linear Regression and M5'Rules models within Data Mining Process and Artificial Neural Network (ANN) model for thermodynamic evaluation of ammonia-water absorption refrigeration systems was carried out. A new formulation based on ANN model is presented for the analysis of ammonia-water absorption refrigeration systems (AWRS) because the optimal result was obtained by using ANN Model. Thermodynamic analysis of the AWRS is very complex because of analytic functions used for calculating the properties of fluid couples and simulation programs. Therefore, it is extremely difficult to perform analysis of this system. COP and f are estimated depending on the temperatures of system component and concentration values. Using the weights obtained from the trained network a new formulation is presented for the calculation of the COP and f; the use of ANN is proliferating with high speed in simulation. The R 2 -values obtained when unknown data were used to the networks was 0.9996 and 0.9873 for the circulation ratio and COP respectively which is very satisfactory. The use of this new formulation, which can be employed with any programming language or spreadsheet program for the estimation of the circulation ratio and COP of AWRS, as described in this paper, may make the use of dedicated ANN software unnecessary

  18. Development of a novel rotary desiccant cooling cycle with isothermal dehumidification and regenerative evaporative cooling using thermodynamic analysis method

    International Nuclear Information System (INIS)

    La, D.; Li, Y.; Dai, Y.J.; Ge, T.S.; Wang, R.Z.

    2012-01-01

    A novel rotary desiccant cooling cycle is proposed and studied using thermodynamic analysis method. The proposed cycle integrates the technologies of isothermal dehumidification and regenerative evaporative cooling, which are beneficial for irreversibility reduction. Thermodynamic investigation on the basic rotary desiccant cooling cycle shows that the exergy efficiency of the basic cycle is only 8.6%. The processes of desiccant dehumidification and evaporative cooling, which are essentially the basis for rotary desiccant cooling, affect the exergy performance of the cycle greatly and account for about one third of the total exergy destruction. The proposed cycle has potential to improve rotary desiccant cooling technology. It is advantageous in terms of both heat source utilization rate and space cooling capacity. The exergy efficiency of the new cycle is enhanced significantly to 29.1%, which is about three times that of the ventilation cycle, and 60% higher than that of the two-stage rotary desiccant cooling cycle. Furthermore, the regeneration temperature is reduced from 80 °C to about 60 °C. The corresponding specific exergy of the supply air is increased by nearly 30% when compared with the conventional cycles. -- Highlights: ► A novel rotary desiccant cooling cycle is developed using thermodynamic analysis method. ► Isothermal dehumidification and regenerative evaporative cooling have been integrated. ► The cycle is advantageous in terms of both heat source utilization rate and space cooling capacity. ► Cascaded energy utilization is beneficial for cycle performance improvement. ► Upper limits, which will be helpful to practical design and optimization, are obtained.

  19. Primal Interior Point Method for Minimization of Generalized Minimax Functions

    Czech Academy of Sciences Publication Activity Database

    Lukšan, Ladislav; Matonoha, Ctirad; Vlček, Jan

    2010-01-01

    Roč. 46, č. 4 (2010), s. 697-721 ISSN 0023-5954 R&D Projects: GA ČR GA201/09/1957 Institutional research plan: CEZ:AV0Z10300504 Keywords : unconstrained optimization * large-scale optimization * nonsmooth optimization * generalized minimax optimization * interior-point methods * modified Newton methods * variable metric methods * global convergence * computational experiments Subject RIV: BA - General Mathematics Impact factor: 0.461, year: 2010 http://dml.cz/handle/10338.dmlcz/140779

  20. Statistical thermodynamics and mean-field theory for the alloy under irradiation model

    International Nuclear Information System (INIS)

    Kamyshendo, V.

    1993-01-01

    A generalization of statistical thermodynamics to the open systems case, is discussed, using as an example the alloy-under-irradiation model. The statistical properties of stationary states are described with the use of generalized thermodynamic potentials and 'quasi-interactions' determined from the master equation for micro-configuration probabilities. Methods for resolving this equation are illustrated by the mean-field type calculations of correlators, thermodynamic potentials and phase diagrams for disordered alloys

  1. Microcanonical ensemble extensive thermodynamics of Tsallis statistics

    International Nuclear Information System (INIS)

    Parvan, A.S.

    2005-01-01

    The microscopic foundation of the generalized equilibrium statistical mechanics based on the Tsallis entropy is given by using the Gibbs idea of statistical ensembles of the classical and quantum mechanics.The equilibrium distribution functions are derived by the thermodynamic method based upon the use of the fundamental equation of thermodynamics and the statistical definition of the functions of the state of the system. It is shown that if the entropic index ξ = 1/q - 1 in the microcanonical ensemble is an extensive variable of the state of the system, then in the thermodynamic limit z bar = 1/(q - 1)N = const the principle of additivity and the zero law of thermodynamics are satisfied. In particular, the Tsallis entropy of the system is extensive and the temperature is intensive. Thus, the Tsallis statistics completely satisfies all the postulates of the equilibrium thermodynamics. Moreover, evaluation of the thermodynamic identities in the microcanonical ensemble is provided by the Euler theorem. The principle of additivity and the Euler theorem are explicitly proved by using the illustration of the classical microcanonical ideal gas in the thermodynamic limit

  2. Microcanonical ensemble extensive thermodynamics of Tsallis statistics

    International Nuclear Information System (INIS)

    Parvan, A.S.

    2006-01-01

    The microscopic foundation of the generalized equilibrium statistical mechanics based on the Tsallis entropy is given by using the Gibbs idea of statistical ensembles of the classical and quantum mechanics. The equilibrium distribution functions are derived by the thermodynamic method based upon the use of the fundamental equation of thermodynamics and the statistical definition of the functions of the state of the system. It is shown that if the entropic index ξ=1/(q-1) in the microcanonical ensemble is an extensive variable of the state of the system, then in the thermodynamic limit z-bar =1/(q-1)N=const the principle of additivity and the zero law of thermodynamics are satisfied. In particular, the Tsallis entropy of the system is extensive and the temperature is intensive. Thus, the Tsallis statistics completely satisfies all the postulates of the equilibrium thermodynamics. Moreover, evaluation of the thermodynamic identities in the microcanonical ensemble is provided by the Euler theorem. The principle of additivity and the Euler theorem are explicitly proved by using the illustration of the classical microcanonical ideal gas in the thermodynamic limit

  3. A thermodynamic derivation of the stress-strain relations for Burgers media and related substances

    NARCIS (Netherlands)

    Kluitenberg, G.A.

    1968-01-01

    A generalization is given of the author's thermodynamic theory for mechanical phenomena in continuous media. The developments are based on the general methods of non-equilibrium thermodynamics. Temperature effects are fully taken into account. It is assumed that several microscopic phenomena occur

  4. Generalized differential transform method to differential-difference equation

    International Nuclear Information System (INIS)

    Zou Li; Wang Zhen; Zong Zhi

    2009-01-01

    In this Letter, we generalize the differential transform method to solve differential-difference equation for the first time. Two simple but typical examples are applied to illustrate the validity and the great potential of the generalized differential transform method in solving differential-difference equation. A Pade technique is also introduced and combined with GDTM in aim of extending the convergence area of presented series solutions. Comparisons are made between the results of the proposed method and exact solutions. Then we apply the differential transform method to the discrete KdV equation and the discrete mKdV equation, and successfully obtain solitary wave solutions. The results reveal that the proposed method is very effective and simple. We should point out that generalized differential transform method is also easy to be applied to other nonlinear differential-difference equation.

  5. A hyperpower iterative method for computing the generalized Drazin ...

    Indian Academy of Sciences (India)

    Shwetabh Srivastava

    [6, 7]. A number of direct and iterative methods for com- putation of the Drazin inverse were developed in [8–12]. Its extension to Banach algebras is known as the generalized Drazin inverse and was established in [13]. Let J denote the complex. Banach algebra with the unit 1. The generalized Drazin inverse of an element ...

  6. Generalized empirical likelihood methods for analyzing longitudinal data

    KAUST Repository

    Wang, S.; Qian, L.; Carroll, R. J.

    2010-01-01

    Efficient estimation of parameters is a major objective in analyzing longitudinal data. We propose two generalized empirical likelihood based methods that take into consideration within-subject correlations. A nonparametric version of the Wilks

  7. Thermodynamic estimation: Ionic materials

    International Nuclear Information System (INIS)

    Glasser, Leslie

    2013-01-01

    Thermodynamics establishes equilibrium relations among thermodynamic parameters (“properties”) and delineates the effects of variation of the thermodynamic functions (typically temperature and pressure) on those parameters. However, classical thermodynamics does not provide values for the necessary thermodynamic properties, which must be established by extra-thermodynamic means such as experiment, theoretical calculation, or empirical estimation. While many values may be found in the numerous collected tables in the literature, these are necessarily incomplete because either the experimental measurements have not been made or the materials may be hypothetical. The current paper presents a number of simple and relible estimation methods for thermodynamic properties, principally for ionic materials. The results may also be used as a check for obvious errors in published values. The estimation methods described are typically based on addition of properties of individual ions, or sums of properties of neutral ion groups (such as “double” salts, in the Simple Salt Approximation), or based upon correlations such as with formula unit volumes (Volume-Based Thermodynamics). - Graphical abstract: Thermodynamic properties of ionic materials may be readily estimated by summation of the properties of individual ions, by summation of the properties of ‘double salts’, and by correlation with formula volume. Such estimates may fill gaps in the literature, and may also be used as checks of published values. This simplicity arises from exploitation of the fact that repulsive energy terms are of short range and very similar across materials, while coulombic interactions provide a very large component of the attractive energy in ionic systems. Display Omitted - Highlights: • Estimation methods for thermodynamic properties of ionic materials are introduced. • Methods are based on summation of single ions, multiple salts, and correlations. • Heat capacity, entropy

  8. Edge detection methods based on generalized type-2 fuzzy logic

    CERN Document Server

    Gonzalez, Claudia I; Castro, Juan R; Castillo, Oscar

    2017-01-01

    In this book four new methods are proposed. In the first method the generalized type-2 fuzzy logic is combined with the morphological gra-dient technique. The second method combines the general type-2 fuzzy systems (GT2 FSs) and the Sobel operator; in the third approach the me-thodology based on Sobel operator and GT2 FSs is improved to be applied on color images. In the fourth approach, we proposed a novel edge detec-tion method where, a digital image is converted a generalized type-2 fuzzy image. In this book it is also included a comparative study of type-1, inter-val type-2 and generalized type-2 fuzzy systems as tools to enhance edge detection in digital images when used in conjunction with the morphologi-cal gradient and the Sobel operator. The proposed generalized type-2 fuzzy edge detection methods were tested with benchmark images and synthetic images, in a grayscale and color format. Another contribution in this book is that the generalized type-2 fuzzy edge detector method is applied in the preproc...

  9. Thermodynamic method for obtaining the solubilities of complex medium-sized chemicals in pure and mixed solvents

    DEFF Research Database (Denmark)

    Abildskov, Jens; O'Connell, J.P.

    2005-01-01

    This paper extends our previous simplified approach to using group contribution methods and limited data to determine differences in solubility of sparingly soluble complex chemicals as the solvent is changed. New applications include estimating temperature dependence and the effect of adding cos....... Though we present no new solution theory, the paper shows an especially efficient use of thermodynamic models for solvent and cosolvent selection for product formulations. Examples and discussion of applications are given. (c) 2004 Elsevier B.V. All rights reserved.......This paper extends our previous simplified approach to using group contribution methods and limited data to determine differences in solubility of sparingly soluble complex chemicals as the solvent is changed. New applications include estimating temperature dependence and the effect of adding...

  10. Generalized empirical likelihood methods for analyzing longitudinal data

    KAUST Repository

    Wang, S.

    2010-02-16

    Efficient estimation of parameters is a major objective in analyzing longitudinal data. We propose two generalized empirical likelihood based methods that take into consideration within-subject correlations. A nonparametric version of the Wilks theorem for the limiting distributions of the empirical likelihood ratios is derived. It is shown that one of the proposed methods is locally efficient among a class of within-subject variance-covariance matrices. A simulation study is conducted to investigate the finite sample properties of the proposed methods and compare them with the block empirical likelihood method by You et al. (2006) and the normal approximation with a correctly estimated variance-covariance. The results suggest that the proposed methods are generally more efficient than existing methods which ignore the correlation structure, and better in coverage compared to the normal approximation with correctly specified within-subject correlation. An application illustrating our methods and supporting the simulation study results is also presented.

  11. Generalized Row-Action Methods for Tomographic Imaging

    DEFF Research Database (Denmark)

    Andersen, Martin Skovgaard; Hansen, Per Christian

    2014-01-01

    Row-action methods play an important role in tomographic image reconstruction. Many such methods can be viewed as incremental gradient methods for minimizing a sum of a large number of convex functions, and despite their relatively poor global rate of convergence, these methods often exhibit fast...... initial convergence which is desirable in applications where a low-accuracy solution is acceptable. In this paper, we propose relaxed variants of a class of incremental proximal gradient methods, and these variants generalize many existing row-action methods for tomographic imaging. Moreover, they allow...

  12. Extended thermodynamics

    CERN Document Server

    Müller, Ingo

    1993-01-01

    Physicists firmly believe that the differential equations of nature should be hyperbolic so as to exclude action at a distance; yet the equations of irreversible thermodynamics - those of Navier-Stokes and Fourier - are parabolic. This incompatibility between the expectation of physicists and the classical laws of thermodynamics has prompted the formulation of extended thermodynamics. After describing the motifs and early evolution of this new branch of irreversible thermodynamics, the authors apply the theory to mon-atomic gases, mixtures of gases, relativistic gases, and "gases" of phonons and photons. The discussion brings into perspective the various phenomena called second sound, such as heat propagation, propagation of shear stress and concentration, and the second sound in liquid helium. The formal mathematical structure of extended thermodynamics is exposed and the theory is shown to be fully compatible with the kinetic theory of gases. The study closes with the testing of extended thermodynamics thro...

  13. New Implicit General Linear Method | Ibrahim | Journal of the ...

    African Journals Online (AJOL)

    A New implicit general linear method is designed for the numerical olution of stiff differential Equations. The coefficients matrix is derived from the stability function. The method combines the single-implicitness or diagonal implicitness with property that the first two rows are implicit and third and fourth row are explicit.

  14. Applied chemical engineering thermodynamics

    CERN Document Server

    Tassios, Dimitrios P

    1993-01-01

    Applied Chemical Engineering Thermodynamics provides the undergraduate and graduate student of chemical engineering with the basic knowledge, the methodology and the references he needs to apply it in industrial practice. Thus, in addition to the classical topics of the laws of thermodynamics,pure component and mixture thermodynamic properties as well as phase and chemical equilibria the reader will find: - history of thermodynamics - energy conservation - internmolecular forces and molecular thermodynamics - cubic equations of state - statistical mechanics. A great number of calculated problems with solutions and an appendix with numerous tables of numbers of practical importance are extremely helpful for applied calculations. The computer programs on the included disk help the student to become familiar with the typical methods used in industry for volumetric and vapor-liquid equilibria calculations.

  15. Thermodynamic properties of ideal Fermi gases in a harmonic potential in an n-dimensional space under the generalized uncertainty principle

    Science.gov (United States)

    Li, Heling; Ren, Jinxiu; Wang, Wenwei; Yang, Bin; Shen, Hongjun

    2018-02-01

    Using the semi-classical (Thomas-Fermi) approximation, the thermodynamic properties of ideal Fermi gases in a harmonic potential in an n-dimensional space are studied under the generalized uncertainty principle (GUP). The mean particle number, internal energy, heat capacity and other thermodynamic variables of the Fermi system are calculated analytically. Then, analytical expressions of the mean particle number, internal energy, heat capacity, chemical potential, Fermi energy, ground state energy and amendments of the GUP are obtained at low temperatures. The influence of both the GUP and the harmonic potential on the thermodynamic properties of a copper-electron gas and other systems with higher electron densities are studied numerically at low temperatures. We find: (1) When the GUP is considered, the influence of the harmonic potential is very much larger, and the amendments produced by the GUP increase by eight to nine orders of magnitude compared to when no external potential is applied to the electron gas. (2) The larger the particle density, or the smaller the particle masses, the bigger the influence of the GUP. (3) The effect of the GUP increases with the increase in the spatial dimensions. (4) The amendments of the chemical potential, Fermi energy and ground state energy increase with an increase in temperature, while the heat capacity decreases. T F0 is the Fermi temperature of the ideal Fermi system in a harmonic potential. When the temperature is lower than a certain value (0.22 times T F0 for the copper-electron gas, and this value decreases with increasing electron density), the amendment to the internal energy is positive, however, the amendment decreases with increasing temperature. When the temperature increases to the value, the amendment is zero, and when the temperature is higher than the value, the amendment to the internal energy is negative and the absolute value of the amendment increases with increasing temperature. (5) When electron

  16. Generalized Truncated Methods for an Efficient Solution of Retrial Systems

    Directory of Open Access Journals (Sweden)

    Ma Jose Domenech-Benlloch

    2008-01-01

    Full Text Available We are concerned with the analytic solution of multiserver retrial queues including the impatience phenomenon. As there are not closed-form solutions to these systems, approximate methods are required. We propose two different generalized truncated methods to effectively solve this type of systems. The methods proposed are based on the homogenization of the state space beyond a given number of users in the retrial orbit. We compare the proposed methods with the most well-known methods appeared in the literature in a wide range of scenarios. We conclude that the proposed methods generally outperform previous proposals in terms of accuracy for the most common performance parameters used in retrial systems with a moderated growth in the computational cost.

  17. A generalized endogenous grid method for discrete-continuous choice

    OpenAIRE

    John Rust; Bertel Schjerning; Fedor Iskhakov

    2012-01-01

    This paper extends Carroll's endogenous grid method (2006 "The method of endogenous gridpoints for solving dynamic stochastic optimization problems", Economic Letters) for models with sequential discrete and continuous choice. Unlike existing generalizations, we propose solution algorithm that inherits both advantages of the original method, namely it avoids all root finding operations, and also efficiently deals with restrictions on the continuous decision variable. To further speed up the s...

  18. A Generalized Runge-Kutta Method of order three

    DEFF Research Database (Denmark)

    Thomsen, Per Grove

    2002-01-01

    The report presents a numerical method for the solution of stiff systems of ODE's and index one DAE's. The type of method is a 4- stage Generalized Linear Method that is reformulated in a special Semi Implicit Runge Kutta Method of SDIRK type. Error estimation is by imbedding a method of order 4...... based on the same stages as the method and the coefficients are selected for ease of implementation. The method has 4 stages and the stage-order is 2. For purposes of generating dense output and for initializing the iteration in the internal stages a continuous extension is derived. The method is A......-stable and we present the region of absolute stability and the order star of the order 3 method that is used for computing the solution....

  19. Acoustic nonlinearity parameter B/A determined by means of thermodynamic method under elevated pressures for alkanediols.

    Science.gov (United States)

    Zorębski, Edward; Zorębski, Michał

    2014-01-01

    The so-called Beyer nonlinearity parameter B/A is calculated for 1,2- and 1,3-propanediol, 1,2-, 1,3-, and 1,4-butanediol, as well as 2-methyl-2,4-pentanediol by means of a thermodynamic method. The calculations are made for temperatures from (293.15 to 318.15) K and pressures up to 100 MPa. The decrease in B/A values with the increasing pressure is observed. In the case of 1,3-butanediol, the results are compared with corresponding literature data. The consistency is very satisfactory. A simple relationship between the internal pressure and B/A nonlinearity parameter has also been studied. Copyright © 2013 Elsevier B.V. All rights reserved.

  20. Design of desalination system based on multistage flash distillation (MSF) method : MSF desalination process and thermodynamics aspect

    International Nuclear Information System (INIS)

    Sunaryo, G.R.; Sumijanto; Latifah, S.N.

    1999-01-01

    During the development of making fresh water for supplying the potable water in Jakarta and eastern Indonesia, Indonesia Atomic Energy Agency (BATAN) has been developing the application of small power reactor for dual purposes,electricity and fresh water producing. One of the most popular method, because of the cheapest maintenance, is the Multi Stage Flash Distillation (MSF) which us study on designing the miniscale of MDF, the process fundamental aspects are the scale formation, degassing dissolved gas and diminishing foam, and from the thermodynamic aspect it is known that the total amount of heat required for MSF desalination is equal to free energy differences between water in solution and pure water times the ratio of total boiling temperature and the boiling temperature elevation with boiling temperature, where the range value is 35-40 kj/kg. Since the complex aspect of irreversible the heat required become 7 times higher as 240∼280 kj/kg

  1. Generalized perturbation theory based on the method of cyclic characteristics

    Energy Technology Data Exchange (ETDEWEB)

    Assawaroongruengchot, M.; Marleau, G. [Institut de Genie Nucleaire, Departement de Genie Physique, Ecole Polytechnique de Montreal, 2900 Boul. Edouard-Montpetit, Montreal, Que. H3T 1J4 (Canada)

    2006-07-01

    A GPT algorithm for estimation of eigenvalues and reaction-rate ratios is developed for the neutron transport problems in 2D fuel assemblies with isotropic scattering. In our study the GPT formulation is based on the integral transport equations. The mathematical relationship between the generalized flux importance and generalized source importance functions is applied to transform the generalized flux importance transport equations into the integro-differential forms. The resulting adjoint and generalized adjoint transport equations are then solved using the method of cyclic characteristics (MOCC). Because of the presence of negative adjoint sources, a biasing/decontamination scheme is applied to make the generalized adjoint functions positive in such a way that it can be used for the multigroup re-balance technique. To demonstrate the efficiency of the algorithms, perturbative calculations are performed on a 17 x 17 PWR lattice. (authors)

  2. Generalized perturbation theory based on the method of cyclic characteristics

    International Nuclear Information System (INIS)

    Assawaroongruengchot, M.; Marleau, G.

    2006-01-01

    A GPT algorithm for estimation of eigenvalues and reaction-rate ratios is developed for the neutron transport problems in 2D fuel assemblies with isotropic scattering. In our study the GPT formulation is based on the integral transport equations. The mathematical relationship between the generalized flux importance and generalized source importance functions is applied to transform the generalized flux importance transport equations into the integro-differential forms. The resulting adjoint and generalized adjoint transport equations are then solved using the method of cyclic characteristics (MOCC). Because of the presence of negative adjoint sources, a biasing/decontamination scheme is applied to make the generalized adjoint functions positive in such a way that it can be used for the multigroup re-balance technique. To demonstrate the efficiency of the algorithms, perturbative calculations are performed on a 17 x 17 PWR lattice. (authors)

  3. Learning with Generalization Capability by Kernel Methods of Bounded Complexity

    Czech Academy of Sciences Publication Activity Database

    Kůrková, Věra; Sanguineti, M.

    2005-01-01

    Roč. 21, č. 3 (2005), s. 350-367 ISSN 0885-064X R&D Projects: GA AV ČR 1ET100300419 Institutional research plan: CEZ:AV0Z10300504 Keywords : supervised learning * generalization * model complexity * kernel methods * minimization of regularized empirical errors * upper bounds on rates of approximate optimization Subject RIV: BA - General Mathematics Impact factor: 1.186, year: 2005

  4. Thermodynamics of quasi-topological cosmology

    International Nuclear Information System (INIS)

    Dehghani, M.H.; Sheykhi, A.; Dehghani, R.

    2013-01-01

    In this Letter, we study thermodynamical properties of the apparent horizon in a universe governed by quasi-topological gravity. Our aim is twofold. First, by using the variational method we derive the general form of Friedmann equation in quasi-topological gravity. Then, by applying the first law of thermodynamics on the apparent horizon, after using the entropy expression associated with the black hole horizon in quasi-topological gravity, and replacing the horizon radius, r + , with the apparent horizon radius, r -tilde A , we derive the corresponding Friedmann equation in quasi-topological gravity. We find that these two different approaches yield the same result which shows the profound connection between the first law of thermodynamics and the gravitational field equations of quasi-topological gravity. We also study the validity of the generalized second law of thermodynamics in quasi-topological cosmology. We find that, with the assumption of the local equilibrium hypothesis, the generalized second law of thermodynamics is fulfilled for the universe enveloped by the apparent horizon for the late time cosmology

  5. Equivalence of the generalized and complex Kohn variational methods

    Energy Technology Data Exchange (ETDEWEB)

    Cooper, J N; Armour, E A G [School of Mathematical Sciences, University Park, Nottingham NG7 2RD (United Kingdom); Plummer, M, E-mail: pmxjnc@googlemail.co [STFC Daresbury Laboratory, Daresbury, Warrington, Cheshire WA4 4AD (United Kingdom)

    2010-04-30

    For Kohn variational calculations on low energy (e{sup +} - H{sub 2}) elastic scattering, we prove that the phase shift approximation, obtained using the complex Kohn method, is precisely equal to a value which can be obtained immediately via the real-generalized Kohn method. Our treatment is sufficiently general to be applied directly to arbitrary potential scattering or single open channel scattering problems, with exchange if required. In the course of our analysis, we develop a framework formally to describe the anomalous behaviour of our generalized Kohn calculations in the regions of the well-known Schwartz singularities. This framework also explains the mathematical origin of the anomaly-free singularities we reported in a previous article. Moreover, we demonstrate a novelty: that explicit solutions of the Kohn equations are not required in order to calculate optimal phase shift approximations. We relate our rigorous framework to earlier descriptions of the Kohn-type methods.

  6. Equivalence of the generalized and complex Kohn variational methods

    International Nuclear Information System (INIS)

    Cooper, J N; Armour, E A G; Plummer, M

    2010-01-01

    For Kohn variational calculations on low energy (e + - H 2 ) elastic scattering, we prove that the phase shift approximation, obtained using the complex Kohn method, is precisely equal to a value which can be obtained immediately via the real-generalized Kohn method. Our treatment is sufficiently general to be applied directly to arbitrary potential scattering or single open channel scattering problems, with exchange if required. In the course of our analysis, we develop a framework formally to describe the anomalous behaviour of our generalized Kohn calculations in the regions of the well-known Schwartz singularities. This framework also explains the mathematical origin of the anomaly-free singularities we reported in a previous article. Moreover, we demonstrate a novelty: that explicit solutions of the Kohn equations are not required in order to calculate optimal phase shift approximations. We relate our rigorous framework to earlier descriptions of the Kohn-type methods.

  7. Thermodynamics and economics

    International Nuclear Information System (INIS)

    Mansson, B.A.

    1990-01-01

    Economics, as the social science most concerned with the use and distribution of natural resources, must start to make use of the knowledge at hand in the natural sciences about such resources. In this, thermodynamics is an essential part. In a physicists terminology, human economic activity may be described as a dissipative system which flourishes by transforming and exchanging resources, goods and services. All this involves complex networks of flows of energy and materials. This implies that thermodynamics, the physical theory of energy and materials flows, must have implications for economics. On another level, thermodynamics has been recognized as a physical theory of value, with value concepts similar to those of economic theory. This paper discusses some general aspects of the significance of non-equilibrium thermodynamics for economics. The role of exergy, probably the most important of the physical measures of value, is elucidated. Two examples of integration of thermodynamics with economic theory are reviewed. First, a simple model of a steady-state production system is sued to illustrate the effects of thermodynamic process constraints. Second, the framework of a simple macroeconomic growth model is used to illustrate how some thermodynamic limitations may be integrated in macroeconomic theory

  8. Electrochemical thermodynamic measurement system

    Science.gov (United States)

    Reynier, Yvan [Meylan, FR; Yazami, Rachid [Los Angeles, CA; Fultz, Brent T [Pasadena, CA

    2009-09-29

    The present invention provides systems and methods for accurately characterizing thermodynamic and materials properties of electrodes and electrochemical energy storage and conversion systems. Systems and methods of the present invention are configured for simultaneously collecting a suite of measurements characterizing a plurality of interconnected electrochemical and thermodynamic parameters relating to the electrode reaction state of advancement, voltage and temperature. Enhanced sensitivity provided by the present methods and systems combined with measurement conditions that reflect thermodynamically stabilized electrode conditions allow very accurate measurement of thermodynamic parameters, including state functions such as the Gibbs free energy, enthalpy and entropy of electrode/electrochemical cell reactions, that enable prediction of important performance attributes of electrode materials and electrochemical systems, such as the energy, power density, current rate and the cycle life of an electrochemical cell.

  9. Computation of Optimal Monotonicity Preserving General Linear Methods

    KAUST Repository

    Ketcheson, David I.

    2009-07-01

    Monotonicity preserving numerical methods for ordinary differential equations prevent the growth of propagated errors and preserve convex boundedness properties of the solution. We formulate the problem of finding optimal monotonicity preserving general linear methods for linear autonomous equations, and propose an efficient algorithm for its solution. This algorithm reliably finds optimal methods even among classes involving very high order accuracy and that use many steps and/or stages. The optimality of some recently proposed methods is verified, and many more efficient methods are found. We use similar algorithms to find optimal strong stability preserving linear multistep methods of both explicit and implicit type, including methods for hyperbolic PDEs that use downwind-biased operators.

  10. Generalization of the influence function method in mining subsidence

    International Nuclear Information System (INIS)

    Bello Garcia, A.; Mendendez Diaz, A.; Ordieres Mere, J.B.; Gonzalez Nicieza, C.

    1996-01-01

    A generic approach to subsidence prediction based on the influence function method is presented. The changes proposed to the classical approach are the result of a previous analysis stage where a generalization to the 3D problem was made. In addition other hypothesis in order to relax the structural principles of the classical model are suggested. The quantitative results of this process and a brief discussion of its method of employment is presented. 13 refs., 8 figs., 5 tabs

  11. Generalized series method in the theory of atomic nucleus

    International Nuclear Information System (INIS)

    Gorbatov, A.M.

    1991-01-01

    On a hypersphere of a prescribed radius the so-called genealogical basis has been constructed. By making use of this basis, the many-body Schroedinger equation has been obtained for bound states of various physical systems. The genealogical series method, being in general outline the extension of the angular potential functions method, deals with the potential harmonics of any generation needed. The new approach provides an exact numerical description of the hadron systems with two-body higher interaction

  12. Exploring Gender Biases in a General Methods Class.

    Science.gov (United States)

    Quinn, Robert J.; Obenchain, Kathryn M.

    1999-01-01

    Describes how students in a general secondary methods course responded to a gender-neutral exam question by consistently assuming that the student in the hypothetical scenario was male. Describes the follow-up class discussion, noting students' assumptions, defensive responses, subconscious decision making, and awareness/nonawareness of their own…

  13. Recursive form of general limited memory variable metric methods

    Czech Academy of Sciences Publication Activity Database

    Lukšan, Ladislav; Vlček, Jan

    2013-01-01

    Roč. 49, č. 2 (2013), s. 224-235 ISSN 0023-5954 Institutional support: RVO:67985807 Keywords : unconstrained optimization * large scale optimization * limited memory methods * variable metric updates * recursive matrix formulation * algorithms Subject RIV: BA - General Mathematics Impact factor: 0.563, year: 2013 http://dml.cz/handle/10338.dmlcz/143365

  14. Heavy meson mass spectra by general relativistic methods

    International Nuclear Information System (INIS)

    Italiano, A.; Lattuada, M.; Maccarrone, G.D.; Recami, E.; Riggi, F.; Vinciguerra, D.

    1984-01-01

    By applying the classical methods of general relativity to elementary particles one can get, in a natural way, the observed confinement of their constituents, avoiding any recourse to phenome-nological models such as bag model and allowing the deduction of the heavy meson (i.e. charmonium (J/psi) and bottomium (UPSILON)) mass spectra

  15. A general method to coat colloidal particles with titiana

    NARCIS (Netherlands)

    Demirors, A.F.; van Blaaderen, A.; Imhof, A.

    2010-01-01

    We describe a general one-pot method for coating colloidal particles with amorphous titania. Various colloidal particles such as silica particles, large silver colloids, gibbsite platelets, and polystyrene spheres were successfully coated with a titania shell. Although there are several ways of

  16. General Anisotropy Identification of Paperboard with Virtual Fields Method

    Science.gov (United States)

    J.M. Considine; F. Pierron; K.T. Turner; D.W. Vahey

    2014-01-01

    This work extends previous efforts in plate bending of Virtual Fields Method (VFM) parameter identification to include a general 2-D anisotropicmaterial. Such an extension was needed for instances in which material principal directions are unknown or when specimen orientation is not aligned with material principal directions. A new fixture with a multiaxial force...

  17. A hyperpower iterative method for computing the generalized Drazin ...

    Indian Academy of Sciences (India)

    A quadratically convergent Newton-type iterative scheme is proposed for approximating the generalized Drazin inverse bd of the Banach algebra element b. Further, its extension into the form of the hyperpower iterative method of arbitrary order p ≤ 2 is presented. Convergence criteria along with the estimation of error ...

  18. Thermodynamics of adaptive molecular resolution.

    Science.gov (United States)

    Delgado-Buscalioni, R

    2016-11-13

    A relatively general thermodynamic formalism for adaptive molecular resolution (AMR) is presented. The description is based on the approximation of local thermodynamic equilibrium and considers the alchemic parameter λ as the conjugate variable of the potential energy difference between the atomistic and coarse-grained model Φ=U (1) -U (0) The thermodynamic formalism recovers the relations obtained from statistical mechanics of H-AdResS (Español et al, J. Chem. Phys. 142, 064115, 2015 (doi:10.1063/1.4907006)) and provides relations between the free energy compensation and thermodynamic potentials. Inspired by this thermodynamic analogy, several generalizations of AMR are proposed, such as the exploration of new Maxwell relations and how to treat λ and Φ as 'real' thermodynamic variablesThis article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'. © 2016 The Author(s).

  19. Homotopy Method for a General Multiobjective Programming Problem under Generalized Quasinormal Cone Condition

    Directory of Open Access Journals (Sweden)

    X. Zhao

    2012-01-01

    Full Text Available A combined interior point homotopy continuation method is proposed for solving general multiobjective programming problem. We prove the existence and convergence of a smooth homotopy path from almost any interior initial interior point to a solution of the KKT system under some basic assumptions.

  20. THERMODYNAMIC STUDY OF CHROMITE CAUSTICFUSION PROCESS

    Institute of Scientific and Technical Information of China (English)

    S.L. Zheng; Y. Zhang

    2001-01-01

    A new method for chromate cleaning production named chromite caustic fusion pro-cess, is advanced by Institute of Chemical Metallurgy, the Chinese Academy of Sci-ences. With sodium hydroxide as reaction medium, the new process is composed ofthree procedures: liquid phase oxidation of chromite - metastable phase separation -carbonation ammonium transition. Generally illustrating the new process and its fea-tures, this paper mainly studies the thermodynamics of chromite oxidation. The newprocess has much better practical results than the conventional chromate productionprocess in which sodium carbonate is used as reaction medium. The superiority is alsoshown through thermodynamic studies.``

  1. On the thermodynamics of hairy black holes

    Energy Technology Data Exchange (ETDEWEB)

    Anabalón, Andrés [Departamento de Ciencias, Facultad de Artes Liberales y Facultad de Ingeniería y Ciencias, Universidad Adolfo Ibáñez, Viña del Mar (Chile); Astefanesei, Dumitru [Instituto de Física, Pontificia Universidad Católica de Valparaíso, Casilla 4059, Valparaíso (Chile); Choque, David, E-mail: brst1010123@gmail.com [Universidad Técnica Federico Santa María, Av. España 1680, Valparaiso (Chile)

    2015-04-09

    We investigate the thermodynamics of a general class of exact 4-dimensional asymptotically Anti-de Sitter hairy black hole solutions and show that, for a fixed temperature, there are small and large hairy black holes similar to the Schwarzschild–AdS black hole. The large black holes have positive specific heat and so they can be in equilibrium with a thermal bath of radiation at the Hawking temperature. The relevant thermodynamic quantities are computed by using the Hamiltonian formalism and counterterm method. We explicitly show that there are first order phase transitions similar to the Hawking–Page phase transition.

  2. A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Han, E-mail: wang-han@iapcm.ac.cn [CAEP Software Center for High Performance Numerical Simulation, Huayuan Road 6, 100088 Beijing, China and Zuse Institute Berlin (ZIB), Berlin (Germany); Nakamura, Haruki [Institute for Protein Research, Osaka University, 3-2 Yamadaoka, Suita, Osaka 565-0871 (Japan); Fukuda, Ikuo, E-mail: ifukuda@protein.osaka-u.ac.jp [Institute for Protein Research, Osaka University, 3-2 Yamadaoka, Suita, Osaka 565-0871 (Japan); RIKEN (The Institute of Physical and Chemical Research), 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan)

    2016-03-21

    We performed extensive and strict tests for the reliability of the zero-multipole (summation) method (ZMM), which is a method for estimating the electrostatic interactions among charged particles in a classical physical system, by investigating a set of various physical quantities. This set covers a broad range of water properties, including the thermodynamic properties (pressure, excess chemical potential, constant volume/pressure heat capacity, isothermal compressibility, and thermal expansion coefficient), dielectric properties (dielectric constant and Kirkwood-G factor), dynamical properties (diffusion constant and viscosity), and the structural property (radial distribution function). We selected a bulk water system, the most important solvent, and applied the widely used TIP3P model to this test. In result, the ZMM works well for almost all cases, compared with the smooth particle mesh Ewald (SPME) method that was carefully optimized. In particular, at cut-off radius of 1.2 nm, the recommended choices of ZMM parameters for the TIP3P system are α ≤ 1 nm{sup −1} for the splitting parameter and l = 2 or l = 3 for the order of the multipole moment. We discussed the origin of the deviations of the ZMM and found that they are intimately related to the deviations of the equilibrated densities between the ZMM and SPME, while the magnitude of the density deviations is very small.

  3. A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system.

    Science.gov (United States)

    Wang, Han; Nakamura, Haruki; Fukuda, Ikuo

    2016-03-21

    We performed extensive and strict tests for the reliability of the zero-multipole (summation) method (ZMM), which is a method for estimating the electrostatic interactions among charged particles in a classical physical system, by investigating a set of various physical quantities. This set covers a broad range of water properties, including the thermodynamic properties (pressure, excess chemical potential, constant volume/pressure heat capacity, isothermal compressibility, and thermal expansion coefficient), dielectric properties (dielectric constant and Kirkwood-G factor), dynamical properties (diffusion constant and viscosity), and the structural property (radial distribution function). We selected a bulk water system, the most important solvent, and applied the widely used TIP3P model to this test. In result, the ZMM works well for almost all cases, compared with the smooth particle mesh Ewald (SPME) method that was carefully optimized. In particular, at cut-off radius of 1.2 nm, the recommended choices of ZMM parameters for the TIP3P system are α ≤ 1 nm(-1) for the splitting parameter and l = 2 or l = 3 for the order of the multipole moment. We discussed the origin of the deviations of the ZMM and found that they are intimately related to the deviations of the equilibrated densities between the ZMM and SPME, while the magnitude of the density deviations is very small.

  4. Application of EMS method for measuring thermodynamic functions of liquid Al-U system

    International Nuclear Information System (INIS)

    Vlajic, M.; Susic, M.

    1965-01-01

    The objective of this task was to implement the method for measuring EMS elements with uranium and uranium alloy electrodes at higher temperatures. The obtained results are considered sufficiently reliable because they are appropriate to theoretical expectations

  5. Gravitation, Thermodynamics, and Quantum Theory

    OpenAIRE

    Wald, Robert M.

    1999-01-01

    During the past 30 years, research in general relativity has brought to light strong hints of a very deep and fundamental relationship between gravitation, thermodynamics, and quantum theory. The most striking indication of such a relationship comes from black hole thermodynamics, where it appears that certain laws of black hole mechanics are, in fact, simply the ordinary laws of thermodynamics applied to a system containing a black hole. This article will review the present status of black h...

  6. Generalized Pseudospectral Method and Zeros of Orthogonal Polynomials

    Directory of Open Access Journals (Sweden)

    Oksana Bihun

    2018-01-01

    Full Text Available Via a generalization of the pseudospectral method for numerical solution of differential equations, a family of nonlinear algebraic identities satisfied by the zeros of a wide class of orthogonal polynomials is derived. The generalization is based on a modification of pseudospectral matrix representations of linear differential operators proposed in the paper, which allows these representations to depend on two, rather than one, sets of interpolation nodes. The identities hold for every polynomial family pνxν=0∞ orthogonal with respect to a measure supported on the real line that satisfies some standard assumptions, as long as the polynomials in the family satisfy differential equations Apν(x=qν(xpν(x, where A is a linear differential operator and each qν(x is a polynomial of degree at most n0∈N; n0 does not depend on ν. The proposed identities generalize known identities for classical and Krall orthogonal polynomials, to the case of the nonclassical orthogonal polynomials that belong to the class described above. The generalized pseudospectral representations of the differential operator A for the case of the Sonin-Markov orthogonal polynomials, also known as generalized Hermite polynomials, are presented. The general result is illustrated by new algebraic relations satisfied by the zeros of the Sonin-Markov polynomials.

  7. Matsubara-Fradkin thermodynamical quantization of Podolsky electrodynamics

    International Nuclear Information System (INIS)

    Bonin, C. A.; Pimentel, B. M.

    2011-01-01

    In this work, we apply the Matsubara-Fradkin formalism and the Nakanishi's auxiliary field method to the quantization of the Podolsky electrodynamics in thermodynamic equilibrium. This approach allows us to write consistently the path integral representation for the partition function of gauge theories in a simple manner. Furthermore, we find the Dyson-Schwinger-Fradkin equations and the Ward-Fradkin-Takahashi identities for the Podolsky theory. We also write the most general form for the polarization tensor in thermodynamic equilibrium.

  8. Phase diagrams, thermodynamic properties and sound velocities derived from a multiple Einstein method using vibrational densities of states : an application to MgO–SiO2

    NARCIS (Netherlands)

    Jacobs, Michael H G; Schmid-Fetzer, Rainer; van den Berg, Arie P.

    2017-01-01

    In a previous paper, we showed a technique that simplifies Kieffer’s lattice vibrational method by representing the vibrational density of states with multiple Einstein frequencies. Here, we show that this technique can be applied to construct a thermodynamic database that accurately represents

  9. Relationships between the generalized functional method and other methods of nonimaging optical design.

    Science.gov (United States)

    Bortz, John; Shatz, Narkis

    2011-04-01

    The recently developed generalized functional method provides a means of designing nonimaging concentrators and luminaires for use with extended sources and receivers. We explore the mathematical relationships between optical designs produced using the generalized functional method and edge-ray, aplanatic, and simultaneous multiple surface (SMS) designs. Edge-ray and dual-surface aplanatic designs are shown to be special cases of generalized functional designs. In addition, it is shown that dual-surface SMS designs are closely related to generalized functional designs and that certain computational advantages accrue when the two design methods are combined. A number of examples are provided. © 2011 Optical Society of America

  10. Random 2D Composites and the Generalized Method of Schwarz

    Directory of Open Access Journals (Sweden)

    Vladimir Mityushev

    2015-01-01

    Full Text Available Two-phase composites with nonoverlapping inclusions randomly embedded in matrix are investigated. A straightforward approach is applied to estimate the effective properties of random 2D composites. First, deterministic boundary value problems are solved for all locations of inclusions, that is, for all events of the considered probabilistic space C by the generalized method of Schwarz. Second, the effective properties are calculated in analytical form and averaged over C. This method is related to the traditional method based on the average probabilistic values involving the n-point correlation functions. However, we avoid computation of the correlation functions and compute their weighted moments of high orders by an indirect method which does not address the correlation functions. The effective properties are exactly expressed through these moments. It is proved that the generalized method of Schwarz converges for an arbitrary multiply connected doubly periodic domain and for an arbitrary contrast parameter. The proposed method yields an algorithm which can be applied with symbolic computations. The Torquato-Milton parameter ζ1 is exactly written for circular inclusions.

  11. A thermogravimetric method for accurate determination of thermodynamic quantities at high temperatures

    NARCIS (Netherlands)

    Verdonk, A.H.; Nedermeijer, J.; Laverman, J.W.

    1975-01-01

    A method for the determination of the change in enthalpy, entropy, and specific heat capacity for monovariant heterogenous equilibria is presented. These quantities are obtained indirectly by measuring the temperature dependence of equilibrium pressures. At a given pressure of the relevant gas the

  12. A three-dimensional cellular automata model coupled with finite element method and thermodynamic database for alloy solidification

    Science.gov (United States)

    Zhao, Y.; Qin, R. S.; Chen, D. F.

    2013-08-01

    A three-dimensional (3D) cellular automata (CA) model has been developed for the simulation of microstructure evolution in alloy solidification. The governing rule for the CA model is associated with the phase transition driving force which is obtained via a thermodynamic database. This determines the migration rate of the non-equilibrium solid-liquid (SL) interface and is calculated according to the local temperature and chemical composition. The curvature of the interface and the anisotropic property of the surface energy are taken into consideration. A 3D finite element (FE) method is applied for the calculation of transient heat and mass transfer. Numerical calculations for the solidification of Fe-1.5 wt% C alloy have been performed. The morphological evolution of dendrites, carbon segregation and temperature distribution in both isothermal and non-isothermal conditions are studied. The parameters affecting the growth of equiaxed and columnar dendrites are discussed. The calculated results are verified using the analytical model and previous experiments. The method provides a sophisticated approach to the solidification of multi-phase and multi-component systems.

  13. A Combined Thermodynamics & Computational Method to Assess Lithium Composition in Anode and Cathode of Lithium Ion Batteries

    International Nuclear Information System (INIS)

    Zhang, Wenyu; Jiang, Lianlian; Van Durmen, Pauline; Saadat, Somaye; Yazami, Rachid

    2016-01-01

    With aim to address the open question of accurate determination of lithium composition in anode and cathode at a defined state of charge (SOC) of lithium ion batteries (LIB), we developed a method combining electrochemical thermodynamic measurements (ETM) and computational data fitting protocol. It is a common knowledge that in a lithium ion battery the SOC of anode and cathode differ from the SOC of the full-cell. Differences are in large part due to irreversible lithium losses within cell and to electrode mass unbalance. This implies that the lithium composition range in anode and in cathode during full charge and discharge cycle in full-cell is different from the composition range achieved in lithium half-cells of anode and cathode over their respective full SOC ranges. To the authors knowledge there is no unequivocal and practical method to determine the actual lithium composition of electrodes in a LIB, hence their SOC. Yet, accurate lithium composition assessment is fundamental not only for understanding the physics of electrodes but also for optimizing cell performances, particularly energy density and cycle life.

  14. A thermodynamics model for morphology prediction of aluminum nano crystals fabricated by the inert gas condensation method

    Science.gov (United States)

    Wen, Yu; Xia, Dehong

    2018-03-01

    The purpose of this study is to provide scientific guidance for the morphological control of nanoparticle synthesis using the gas phase method. A universal thermodynamics model is developed to predict the morphology of nanoparticles fabricated using the inert gas condensation method. By using this model, the morphologies of aluminum nanocrystals are predicted under various preparation conditions. There are two types of energy that jointly determine the formation of nanoparticle morphology—Gibbs free energy for nanoparticles and energy variation during the process. The results show that energy variation dominates morphology formation when the cooling rate is less than 2 × 1011 K s-1 in the aluminum nanocrystal production process. At the beginning of the nanoparticle growth, the most stable morphology is predicted to be spherical, but the energetically preferred morphology becomes cubic as the particle grows. The turning point in the particle size at which spherical morphology is no longer the most stable morphology is exhibited as a function of pressure in a condensation chamber for different cooling rates. In this paper, we focus on the need for morphology prediction based on preparation conditions. It is concluded that nanoparticles with various morphologies could be obtained by adjusting the cooling rate and pressure in the condensation chamber.

  15. Thermodynamic holography

    Science.gov (United States)

    Wei, Bo-Bo; Jiang, Zhan-Feng; Liu, Ren-Bao

    2015-01-01

    The holographic principle states that the information about a volume of a system is encoded on the boundary surface of the volume. Holography appears in many branches of physics, such as optics, electromagnetism, many-body physics, quantum gravity, and string theory. Here we show that holography is also an underlying principle in thermodynamics, a most important foundation of physics. The thermodynamics of a system is fully determined by its partition function. We prove that the partition function of a finite but arbitrarily large system is an analytic function on the complex plane of physical parameters, and therefore the partition function in a region on the complex plane is uniquely determined by its values along the boundary. The thermodynamic holography has applications in studying thermodynamics of nano-scale systems (such as molecule engines, nano-generators and macromolecules) and provides a new approach to many-body physics. PMID:26478214

  16. Thermodynamic Properties and Thermodynamic Geometries of Black p-Branes

    International Nuclear Information System (INIS)

    Yi-Huan Wei; Xiao Cui; Jia-Xin Zhao

    2016-01-01

    The heat capacity and the electric capacitance of the black p-branes (BPB) are generally defined, then they are calculated for some special processes. It is found that the Ruppeiner thermodynamic geometry of BPB is flat. Finally, we give some discussions for the flatness of the Ruppeiner thermodynamic geometry of BPB and some black holes. (paper)

  17. Essential equivalence of the general equation for the nonequilibrium reversible-irreversible coupling (GENERIC) and steepest-entropy-ascent models of dissipation for nonequilibrium thermodynamics.

    Science.gov (United States)

    Montefusco, Alberto; Consonni, Francesco; Beretta, Gian Paolo

    2015-04-01

    By reformulating the steepest-entropy-ascent (SEA) dynamical model for nonequilibrium thermodynamics in the mathematical language of differential geometry, we compare it with the primitive formulation of the general equation for the nonequilibrium reversible-irreversible coupling (GENERIC) model and discuss the main technical differences of the two approaches. In both dynamical models the description of dissipation is of the "entropy-gradient" type. SEA focuses only on the dissipative, i.e., entropy generating, component of the time evolution, chooses a sub-Riemannian metric tensor as dissipative structure, and uses the local entropy density field as potential. GENERIC emphasizes the coupling between the dissipative and nondissipative components of the time evolution, chooses two compatible degenerate structures (Poisson and degenerate co-Riemannian), and uses the global energy and entropy functionals as potentials. As an illustration, we rewrite the known GENERIC formulation of the Boltzmann equation in terms of the square root of the distribution function adopted by the SEA formulation. We then provide a formal proof that in more general frameworks, whenever all degeneracies in the GENERIC framework are related to conservation laws, the SEA and GENERIC models of the dissipative component of the dynamics are essentially interchangeable, provided of course they assume the same kinematics. As part of the discussion, we note that equipping the dissipative structure of GENERIC with the Leibniz identity makes it automatically SEA on metric leaves.

  18. The generalized approximation method and nonlinear heat transfer equations

    Directory of Open Access Journals (Sweden)

    Rahmat Khan

    2009-01-01

    Full Text Available Generalized approximation technique for a solution of one-dimensional steady state heat transfer problem in a slab made of a material with temperature dependent thermal conductivity, is developed. The results obtained by the generalized approximation method (GAM are compared with those studied via homotopy perturbation method (HPM. For this problem, the results obtained by the GAM are more accurate as compared to the HPM. Moreover, our (GAM generate a sequence of solutions of linear problems that converges monotonically and rapidly to a solution of the original nonlinear problem. Each approximate solution is obtained as the solution of a linear problem. We present numerical simulations to illustrate and confirm the theoretical results.

  19. Thermodynamics of non-ideal QGP using Mayers cluster expansion method

    International Nuclear Information System (INIS)

    Prasanth, J.P; Simji, P.; Bannur, Vishnu M.

    2013-01-01

    The Quark gluon plasma (QGP) is the state in which the individual hadrons dissolve into a system of free (or almost free) quarks and gluons in strongly compressed system at high temperature. The present paper aims to calculate the critical temperature at which a non-ideal three quark plasma condenses into droplet of three quarks (i.e., into a liquid of baryons) using Mayers cluster expansion method

  20. Automated general temperature correction method for dielectric soil moisture sensors

    Science.gov (United States)

    Kapilaratne, R. G. C. Jeewantinie; Lu, Minjiao

    2017-08-01

    An effective temperature correction method for dielectric sensors is important to ensure the accuracy of soil water content (SWC) measurements of local to regional-scale soil moisture monitoring networks. These networks are extensively using highly temperature sensitive dielectric sensors due to their low cost, ease of use and less power consumption. Yet there is no general temperature correction method for dielectric sensors, instead sensor or site dependent correction algorithms are employed. Such methods become ineffective at soil moisture monitoring networks with different sensor setups and those that cover diverse climatic conditions and soil types. This study attempted to develop a general temperature correction method for dielectric sensors which can be commonly used regardless of the differences in sensor type, climatic conditions and soil type without rainfall data. In this work an automated general temperature correction method was developed by adopting previously developed temperature correction algorithms using time domain reflectometry (TDR) measurements to ThetaProbe ML2X, Stevens Hydra probe II and Decagon Devices EC-TM sensor measurements. The rainy day effects removal procedure from SWC data was automated by incorporating a statistical inference technique with temperature correction algorithms. The temperature correction method was evaluated using 34 stations from the International Soil Moisture Monitoring Network and another nine stations from a local soil moisture monitoring network in Mongolia. Soil moisture monitoring networks used in this study cover four major climates and six major soil types. Results indicated that the automated temperature correction algorithms developed in this study can eliminate temperature effects from dielectric sensor measurements successfully even without on-site rainfall data. Furthermore, it has been found that actual daily average of SWC has been changed due to temperature effects of dielectric sensors with a

  1. A general first-order global sensitivity analysis method

    International Nuclear Information System (INIS)

    Xu Chonggang; Gertner, George Zdzislaw

    2008-01-01

    Fourier amplitude sensitivity test (FAST) is one of the most popular global sensitivity analysis techniques. The main mechanism of FAST is to assign each parameter with a characteristic frequency through a search function. Then, for a specific parameter, the variance contribution can be singled out of the model output by the characteristic frequency. Although FAST has been widely applied, there are two limitations: (1) the aliasing effect among parameters by using integer characteristic frequencies and (2) the suitability for only models with independent parameters. In this paper, we synthesize the improvement to overcome the aliasing effect limitation [Tarantola S, Gatelli D, Mara TA. Random balance designs for the estimation of first order global sensitivity indices. Reliab Eng Syst Safety 2006; 91(6):717-27] and the improvement to overcome the independence limitation [Xu C, Gertner G. Extending a global sensitivity analysis technique to models with correlated parameters. Comput Stat Data Anal 2007, accepted for publication]. In this way, FAST can be a general first-order global sensitivity analysis method for linear/nonlinear models with as many correlated/uncorrelated parameters as the user specifies. We apply the general FAST to four test cases with correlated parameters. The results show that the sensitivity indices derived by the general FAST are in good agreement with the sensitivity indices derived by the correlation ratio method, which is a non-parametric method for models with correlated parameters

  2. Multi-pressure boiler thermodynamics analysis code

    International Nuclear Information System (INIS)

    Lorenzoni, G.

    1992-01-01

    A new method and the relative FORTRAN program for the thermodynamics design analysis of a multipressure boiler are reported. This method permits the thermodynamics design optimization with regard to total exergy production and a preliminary costs

  3. Proposed thermodynamic method to determine the vortex mass in layered superconductors

    International Nuclear Information System (INIS)

    Moler, K.A.; Fetter, A.L.; Kapitulnik, A.

    1995-01-01

    The authors describe a simple method to study vortex dynamics that can determine or set an upper limit on the vortex mass. The specific heat of the vortex lattice in layered superconductors has a classical limit of 1 k B per pancake vortex if the vortex mass is zero. If the vortex mass m v is finite, a new Einstein branch of normal modes will appear with a crossover temperature Θ E ∝ m v -1 , and the specific heat will saturate at a new classical limit of 2 k B per pancake vortex

  4. Development of a thermodynamic data base for selected heavy metals; Entwicklung einer thermodynamischen Datenbasis fuer ausgewaehlte Schwermetalle

    Energy Technology Data Exchange (ETDEWEB)

    Hageman, Sven; Scharge, Tina; Willms, Thomas

    2015-07-15

    The report on the development of a thermodynamic data base for selected heavy metals covers the description of experimental methods, the thermodynamic model for chromate, the thermodynamic model for dichromate, the thermodynamic model for manganese (II), the thermodynamic model for cobalt, the thermodynamic model for nickel, the thermodynamic model for copper (I), the thermodynamic model for copper(II), the thermodynamic model for mercury (0) and mercury (I), the thermodynamic model for mercury (III), the thermodynamic model for arsenate.

  5. Thermodynamic Modeling and Optimization of the Copper Flash Converting Process Using the Equilibrium Constant Method

    Science.gov (United States)

    Li, Ming-zhou; Zhou, Jie-min; Tong, Chang-ren; Zhang, Wen-hai; Chen, Zhuo; Wang, Jin-liang

    2018-05-01

    Based on the principle of multiphase equilibrium, a mathematical model of the copper flash converting process was established by the equilibrium constant method, and a computational system was developed with the use of MetCal software platform. The mathematical model was validated by comparing simulated outputs, industrial data, and published data. To obtain high-quality blister copper, a low copper content in slag, and increased impurity removal rate, the model was then applied to investigate the effects of the operational parameters [oxygen/feed ratio (R OF), flux rate (R F), and converting temperature (T)] on the product weights, compositions, and the distribution behaviors of impurity elements. The optimized results showed that R OF, R F, and T should be controlled at approximately 156 Nm3/t, within 3.0 pct, and at approximately 1523 K (1250 °C), respectively.

  6. Thermodynamics: The Unique Universal Science

    Directory of Open Access Journals (Sweden)

    Wassim M. Haddad

    2017-11-01

    Full Text Available Thermodynamics is a physical branch of science that governs the thermal behavior of dynamical systems from those as simple as refrigerators to those as complex as our expanding universe. The laws of thermodynamics involving conservation of energy and nonconservation of entropy are, without a doubt, two of the most useful and general laws in all sciences. The first law of thermodynamics, according to which energy cannot be created or destroyed, merely transformed from one form to another, and the second law of thermodynamics, according to which the usable energy in an adiabatically isolated dynamical system is always diminishing in spite of the fact that energy is conserved, have had an impact far beyond science and engineering. In this paper, we trace the history of thermodynamics from its classical to its postmodern forms, and present a tutorial and didactic exposition of thermodynamics as it pertains to some of the deepest secrets of the universe.

  7. Electronic structure, thermodynamic properties and hydrogenation of LaPtIn and CePtIn compounds by ab-initio methods

    International Nuclear Information System (INIS)

    Jezierski, Andrzej; Szytuła, Andrzej

    2016-01-01

    The electronic structures and thermodynamic properties of LaPtIn and CePtIn are studied by means of ab-initio full-relativistic full-potential local orbital basis (FPLO) method within densities functional (DFT) methodologies. We have also examined the influence of hydrogen on the electronic structure and stability of CePtInH and LaPtInH systems. The positions of the hydrogen atoms have been found from the minimum of the total energy. Our calculations have shown that band structure and topology of the Fermi surfaces changed significantly during the hydrogenation. The thermodynamic properties (bulk modulus, Debye temperatures, constant pressure heat capacity) calculated in quasi-harmonic Debye-Grüneisen model are in a good agreement with the experimental data. We have applied different methods of the calculation of the equation of states (EOS) (Murnaghan, Birch-Murnaghan, Poirier–Tarantola, Vinet). The thermodynamic properties are presented for the pressure 0< P<9 GPa and the temperature range 0< T<300 K. - Highlights: • Full relativistic band structure of LaPtIn and CePtIn. • Fermi surface of LaPtIn, LaPtInH, CePtIn, CePtInH. • Effect of hydrogenation on the electronic structure of LaPtIn and CePtIn. • Thermodynamic properties in the quasi-harmonic Debye-Grüneisen model.

  8. Generalized hybrid Monte Carlo - CMFD methods for fission source convergence

    International Nuclear Information System (INIS)

    Wolters, Emily R.; Larsen, Edward W.; Martin, William R.

    2011-01-01

    In this paper, we generalize the recently published 'CMFD-Accelerated Monte Carlo' method and present two new methods that reduce the statistical error in CMFD-Accelerated Monte Carlo. The CMFD-Accelerated Monte Carlo method uses Monte Carlo to estimate nonlinear functionals used in low-order CMFD equations for the eigenfunction and eigenvalue. The Monte Carlo fission source is then modified to match the resulting CMFD fission source in a 'feedback' procedure. The two proposed methods differ from CMFD-Accelerated Monte Carlo in the definition of the required nonlinear functionals, but they have identical CMFD equations. The proposed methods are compared with CMFD-Accelerated Monte Carlo on a high dominance ratio test problem. All hybrid methods converge the Monte Carlo fission source almost immediately, leading to a large reduction in the number of inactive cycles required. The proposed methods stabilize the fission source more efficiently than CMFD-Accelerated Monte Carlo, leading to a reduction in the number of active cycles required. Finally, as in CMFD-Accelerated Monte Carlo, the apparent variance of the eigenfunction is approximately equal to the real variance, so the real error is well-estimated from a single calculation. This is an advantage over standard Monte Carlo, in which the real error can be underestimated due to inter-cycle correlation. (author)

  9. Extended generalized Lagrangian multipliers for magnetohydrodynamics using adaptive multiresolution methods

    Directory of Open Access Journals (Sweden)

    Domingues M. O.

    2013-12-01

    Full Text Available We present a new adaptive multiresoltion method for the numerical simulation of ideal magnetohydrodynamics. The governing equations, i.e., the compressible Euler equations coupled with the Maxwell equations are discretized using a finite volume scheme on a two-dimensional Cartesian mesh. Adaptivity in space is obtained via Harten’s cell average multiresolution analysis, which allows the reliable introduction of a locally refined mesh while controlling the error. The explicit time discretization uses a compact Runge–Kutta method for local time stepping and an embedded Runge-Kutta scheme for automatic time step control. An extended generalized Lagrangian multiplier approach with the mixed hyperbolic-parabolic correction type is used to control the incompressibility of the magnetic field. Applications to a two-dimensional problem illustrate the properties of the method. Memory savings and numerical divergences of magnetic field are reported and the accuracy of the adaptive computations is assessed by comparing with the available exact solution.

  10. Generalized multiscale finite element methods. nonlinear elliptic equations

    KAUST Repository

    Efendiev, Yalchin R.; Galvis, Juan; Li, Guanglian; Presho, Michael

    2013-01-01

    In this paper we use the Generalized Multiscale Finite Element Method (GMsFEM) framework, introduced in [26], in order to solve nonlinear elliptic equations with high-contrast coefficients. The proposed solution method involves linearizing the equation so that coarse-grid quantities of previous solution iterates can be regarded as auxiliary parameters within the problem formulation. With this convention, we systematically construct respective coarse solution spaces that lend themselves to either continuous Galerkin (CG) or discontinuous Galerkin (DG) global formulations. Here, we use Symmetric Interior Penalty Discontinuous Galerkin approach. Both methods yield a predictable error decline that depends on the respective coarse space dimension, and we illustrate the effectiveness of the CG and DG formulations by offering a variety of numerical examples. © 2014 Global-Science Press.

  11. Methods of checking general safety criteria in UML statechart specifications

    International Nuclear Information System (INIS)

    Pap, Zsigmond; Majzik, Istvan; Pataricza, Andras; Szegi, Andras

    2005-01-01

    This paper describes methods and tools for safety analysis of UML statechart specifications. A comprehensive set of general safety criteria including completeness and consistency is applied in automated analysis. Analysis techniques are based on OCL expressions, graph transformations and reachability analysis. Two canonical intermediate representations of the statechart specification are introduced. They are suitable for straightforward implementation of checker methods and for the support of the proof of the correctness and soundness of the applied analysis. One of them also serves as a basis of the metamodel of a variant of UML statecharts proposed for the specification of safety-critical control systems. The analysis is extended to object-oriented specifications. Examples illustrate the application of the checker methods implemented by an automated tool-set

  12. Some Convergence Strategies for the Alternating Generalized Projection Method

    Directory of Open Access Journals (Sweden)

    Maricarmen Andrade

    2013-11-01

    Full Text Available In this paper we extend the application of the alternating projection algorithm to solve the problem of finding a point in the intersection of $n$ sets ($n\\geq2$, which are not all of them convex sets. Here we term such method as alternating generalized projection (AGP method. In particular, we are interested in addressing the problem of avoiding the so-called trap points, which may prevent an algorithm to obtain a feasible solution in two or more sets not all convex. Some strategies that allow us to reach the feasible solution are established and conjectured. Finally, we present simple numerical results that illustrate the efficiency of the iterative methods considered.

  13. Cross section recondensation method via generalized energy condensation theory

    International Nuclear Information System (INIS)

    Douglass, Steven; Rahnema, Farzad

    2011-01-01

    Highlights: → A new method is presented which corrects for core environment error from specular boundaries at the lattice cell level. → Solution obtained with generalized energy condensation provides improved approximation to the core level fine-group flux. → Iterative recondensation of the cross sections and unfolding of the flux provides on-the-fly updating of the core cross sections. → Precomputation of energy integrals and fine-group cross sections allows for easy implementation and efficient solution. → Method has been implemented in 1D and shown to correct the environment error, particularly in strongly heterogeneous cores. - Abstract: The standard multigroup method used in whole-core reactor analysis relies on energy condensed (coarse-group) cross sections generated from single lattice cell calculations, typically with specular reflective boundary conditions. Because these boundary conditions are an approximation and not representative of the core environment for that lattice, an error is introduced in the core solution (both eigenvalue and flux). As current and next generation reactors trend toward increasing assembly and core heterogeneity, this error becomes more significant. The method presented here corrects for this error by generating updated coarse-group cross sections on-the-fly within whole-core reactor calculations without resorting to additional cell calculations. In this paper, the fine-group core flux is unfolded by making use of the recently published Generalized Condensation Theory and the cross sections are recondensed at the whole-core level. By iteratively performing this recondensation, an improved core solution is found in which the core-environment has been fully taken into account. This recondensation method is both easy to implement and computationally very efficient because it requires precomputation and storage of only the energy integrals and fine-group cross sections. In this work, the theoretical basis and development

  14. Thermodynamics and statistical mechanics

    CERN Document Server

    Landsberg, Peter T

    1990-01-01

    Exceptionally articulate treatment combines precise mathematical style with strong physical intuition. Wide range of applications includes negative temperatures, negative heat capacities, special and general relativistic effects, black hole thermodynamics, gravitational collapse, more. Over 100 problems with worked solutions. Advanced undergraduate, graduate level. Table of applications. Useful formulas and other data.

  15. Nonequilibrium thermodynamics of nucleation

    NARCIS (Netherlands)

    Schweizer, M.; Sagis, L.M.C.

    2014-01-01

    We present a novel approach to nucleation processes based on the GENERIC framework (general equation for the nonequilibrium reversible-irreversible coupling). Solely based on the GENERIC structure of time-evolution equations and thermodynamic consistency arguments of exchange processes between a

  16. Generalized perturbation theory (GPT) methods. A heuristic approach

    International Nuclear Information System (INIS)

    Gandini, A.

    1987-01-01

    Wigner first proposed a perturbation theory as early as 1945 to study fundamental quantities such as the reactivity worths of different materials. The first formulation, CPT, for conventional perturbation theory is based on universal quantum mechanics concepts. Since that early conception, significant contributions have been made to CPT, in particular, Soodak, who rendered a heuristic interpretation of the adjoint function, (referred to as the GPT method for generalized perturbation theory). The author illustrates the GPT methodology in a variety of linear and nonlinear domains encountered in nuclear reactor analysis. The author begins with the familiar linear neutron field and then generalizes the methodology to other linear and nonlinear fields, using heuristic arguments. The author believes that the inherent simplicity and elegance of the heuristic derivation, although intended here for reactor physics problems might be usefully adopted in collateral fields and includes such examples

  17. Koopmans' theorem in the Hartree-Fock method. General formulation

    Science.gov (United States)

    Plakhutin, Boris N.

    2018-03-01

    This work presents a general formulation of Koopmans' theorem (KT) in the Hartree-Fock (HF) method which is applicable to molecular and atomic systems with arbitrary orbital occupancies and total electronic spin including orbitally degenerate (OD) systems. The new formulation is based on the full set of variational conditions imposed upon the HF orbitals by the variational principle for the total energy and the conditions imposed by KT on the orbitals of an ionized electronic shell [B. N. Plakhutin and E. R. Davidson, J. Chem. Phys. 140, 014102 (2014)]. Based on these conditions, a general form of the restricted open-shell HF method is developed, whose eigenvalues (orbital energies) obey KT for the whole energy spectrum. Particular attention is paid to the treatment of OD systems, for which the new method gives a number of unexpected results. For example, the present method gives four different orbital energies for the triply degenerate atomic level 2p in the second row atoms B to F. Based on both KT conditions and a parallel treatment of atoms B to F within a limited configuration interaction approach, we prove that these four orbital energies, each of which is triply degenerate, are related via KT to the energies of different spin-dependent ionization and electron attachment processes (2p)N → (2p ) N ±1. A discussion is also presented of specific limitations of the validity of KT in the HF method which arise in OD systems. The practical applicability of the theory is verified by comparing KT estimates of the ionization potentials I2s and I2p for the second row open-shell atoms Li to F with the relevant experimental data.

  18. Generalized multiscale finite element methods (GMsFEM)

    KAUST Repository

    Efendiev, Yalchin R.; Galvis, Juan; Hou, Thomasyizhao

    2013-01-01

    In this paper, we propose a general approach called Generalized Multiscale Finite Element Method (GMsFEM) for performing multiscale simulations for problems without scale separation over a complex input space. As in multiscale finite element methods (MsFEMs), the main idea of the proposed approach is to construct a small dimensional local solution space that can be used to generate an efficient and accurate approximation to the multiscale solution with a potentially high dimensional input parameter space. In the proposed approach, we present a general procedure to construct the offline space that is used for a systematic enrichment of the coarse solution space in the online stage. The enrichment in the online stage is performed based on a spectral decomposition of the offline space. In the online stage, for any input parameter, a multiscale space is constructed to solve the global problem on a coarse grid. The online space is constructed via a spectral decomposition of the offline space and by choosing the eigenvectors corresponding to the largest eigenvalues. The computational saving is due to the fact that the construction of the online multiscale space for any input parameter is fast and this space can be re-used for solving the forward problem with any forcing and boundary condition. Compared with the other approaches where global snapshots are used, the local approach that we present in this paper allows us to eliminate unnecessary degrees of freedom on a coarse-grid level. We present various examples in the paper and some numerical results to demonstrate the effectiveness of our method. © 2013 Elsevier Inc.

  19. Generalized multiscale finite element methods (GMsFEM)

    KAUST Repository

    Efendiev, Yalchin R.

    2013-10-01

    In this paper, we propose a general approach called Generalized Multiscale Finite Element Method (GMsFEM) for performing multiscale simulations for problems without scale separation over a complex input space. As in multiscale finite element methods (MsFEMs), the main idea of the proposed approach is to construct a small dimensional local solution space that can be used to generate an efficient and accurate approximation to the multiscale solution with a potentially high dimensional input parameter space. In the proposed approach, we present a general procedure to construct the offline space that is used for a systematic enrichment of the coarse solution space in the online stage. The enrichment in the online stage is performed based on a spectral decomposition of the offline space. In the online stage, for any input parameter, a multiscale space is constructed to solve the global problem on a coarse grid. The online space is constructed via a spectral decomposition of the offline space and by choosing the eigenvectors corresponding to the largest eigenvalues. The computational saving is due to the fact that the construction of the online multiscale space for any input parameter is fast and this space can be re-used for solving the forward problem with any forcing and boundary condition. Compared with the other approaches where global snapshots are used, the local approach that we present in this paper allows us to eliminate unnecessary degrees of freedom on a coarse-grid level. We present various examples in the paper and some numerical results to demonstrate the effectiveness of our method. © 2013 Elsevier Inc.

  20. Investigation on generalized Variational Nodal Methods for heterogeneous nodes

    International Nuclear Information System (INIS)

    Wang, Yongping; Wu, Hongchun; Li, Yunzhao; Cao, Liangzhi; Shen, Wei

    2017-01-01

    Highlights: • We developed two heterogeneous nodal methods based on the Variational Nodal Method. • Four problems were solved to evaluate the two heterogeneous nodal methods. • The function expansion method is good at treating continuous-changing heterogeneity. • The finite sub-element method is good at treating discontinuous-changing heterogeneity. - Abstract: The Variational Nodal Method (VNM) is generalized for heterogeneous nodes and applied to four kinds of problems including Molten Salt Reactor (MSR) core problem with continuous cross section profile, Pressurized Water Reactor (PWR) control rod cusping effect problem, PWR whole-core pin-by-pin problem, and heterogeneous PWR core problem without fuel-coolant homogenization in each pin cell. Two approaches have been investigated for the treatment of the nodal heterogeneity in this paper. To concentrate on spatial heterogeneity, diffusion approximation was adopted for the angular variable in neutron transport equation. To provide demonstrative numerical results, the codes in this paper were developed in slab geometry. The first method, named as function expansion (FE) method, expands nodal flux by orthogonal polynomials and the nodal cross sections are also expressed as spatial depended functions. The second path, named as finite sub-element (FS) method, takes advantage of the finite-element method by dividing each node into numbers of homogeneous sub-elements and expanding nodal flux into the combination of linear sub-element trial functions. Numerical tests have been carried out to evaluate the ability of the two nodal (coarse-mesh) heterogeneous VNMs by comparing with the fine-mesh homogeneous VNM. It has been demonstrated that both heterogeneous approaches can handle heterogeneous nodes. The FE method is good at continuous-changing heterogeneity as in the MSR core problem, while the FS method is good at discontinuous-changing heterogeneity such as the PWR pin-by-pin problem and heterogeneous PWR core

  1. Dhage Iteration Method for Generalized Quadratic Functional Integral Equations

    Directory of Open Access Journals (Sweden)

    Bapurao C. Dhage

    2015-01-01

    Full Text Available In this paper we prove the existence as well as approximations of the solutions for a certain nonlinear generalized quadratic functional integral equation. An algorithm for the solutions is developed and it is shown that the sequence of successive approximations starting at a lower or upper solution converges monotonically to the solutions of related quadratic functional integral equation under some suitable mixed hybrid conditions. We rely our main result on Dhage iteration method embodied in a recent hybrid fixed point theorem of Dhage (2014 in partially ordered normed linear spaces. An example is also provided to illustrate the abstract theory developed in the paper.

  2. Modern thermodynamics

    CERN Document Server

    Ben-Naim, Arieh

    2017-01-01

    This textbook introduces thermodynamics with a modern approach, starting from four fundamental physical facts (the atomic nature of matter, the indistinguishability of atoms and molecules of the same species, the uncertainty principle, and the existence of equilibrium states) and analyzing the behavior of complex systems with the tools of information theory, in particular with Shannon's measure of information (or SMI), which can be defined on any probability distribution. SMI is defined and its properties and time evolution are illustrated, and it is shown that the entropy is a particular type of SMI, i.e. the SMI related to the phase-space distribution for a macroscopic system at equilibrium. The connection to SMI allows the reader to understand what entropy is and why isolated systems follow the Second Law of Thermodynamics. The Second Llaw is also formulated for other systems, not thermally isolated and even open with respect to the transfer of particles. All the fundamental aspects of thermodynamics are d...

  3. Robust fractional order differentiators using generalized modulating functions method

    KAUST Repository

    Liu, Dayan; Laleg-Kirati, Taous-Meriem

    2015-01-01

    This paper aims at designing a fractional order differentiator for a class of signals satisfying a linear differential equation with unknown parameters. A generalized modulating functions method is proposed first to estimate the unknown parameters, then to derive accurate integral formulae for the left-sided Riemann-Liouville fractional derivatives of the studied signal. Unlike the improper integral in the definition of the left-sided Riemann-Liouville fractional derivative, the integrals in the proposed formulae can be proper and be considered as a low-pass filter by choosing appropriate modulating functions. Hence, digital fractional order differentiators applicable for on-line applications are deduced using a numerical integration method in discrete noisy case. Moreover, some error analysis are given for noise error contributions due to a class of stochastic processes. Finally, numerical examples are given to show the accuracy and robustness of the proposed fractional order differentiators.

  4. Integrating Multiple Teaching Methods into a General Chemistry Classroom

    Science.gov (United States)

    Francisco, Joseph S.; Nicoll, Gayle; Trautmann, Marcella

    1998-02-01

    In addition to the traditional lecture format, three other teaching strategies (class discussions, concept maps, and cooperative learning) were incorporated into a freshman level general chemistry course. Student perceptions of their involvement in each of the teaching methods, as well as their perceptions of the utility of each method were used to assess the effectiveness of the integration of the teaching strategies as received by the students. Results suggest that each strategy serves a unique purpose for the students and increased student involvement in the course. These results indicate that the multiple teaching strategies were well received by the students and that all teaching strategies are necessary for students to get the most out of the course.

  5. A generalized trial solution method for solving the aerosol equation

    International Nuclear Information System (INIS)

    Simons, S.; Simpson, D.R.

    1988-01-01

    It is shown how the introduction of orthogonal functions together with a time-dependent scaling factor may be used to develop a generalized trial solution method for tackling the aerosol equation. The approach is worked out in detail for the case where the initial particle size spectrum follows a γ-distribution, and it is shown to be a viable technique as long as the initial volume fraction of particulate material is not too large. The method is applied to several situations of interest, and is shown to give more accurate results (with marginally shorter computing times) than are given by the three-parameter log-normal or γ distribution trial functions. (author)

  6. Robust fractional order differentiators using generalized modulating functions method

    KAUST Repository

    Liu, Dayan

    2015-02-01

    This paper aims at designing a fractional order differentiator for a class of signals satisfying a linear differential equation with unknown parameters. A generalized modulating functions method is proposed first to estimate the unknown parameters, then to derive accurate integral formulae for the left-sided Riemann-Liouville fractional derivatives of the studied signal. Unlike the improper integral in the definition of the left-sided Riemann-Liouville fractional derivative, the integrals in the proposed formulae can be proper and be considered as a low-pass filter by choosing appropriate modulating functions. Hence, digital fractional order differentiators applicable for on-line applications are deduced using a numerical integration method in discrete noisy case. Moreover, some error analysis are given for noise error contributions due to a class of stochastic processes. Finally, numerical examples are given to show the accuracy and robustness of the proposed fractional order differentiators.

  7. The spectral method and ergodic theorems for general Markov chains

    International Nuclear Information System (INIS)

    Nagaev, S V

    2015-01-01

    We study the ergodic properties of Markov chains with an arbitrary state space and prove a geometric ergodic theorem. The method of the proof is new: it may be described as an operator method. Our main result is an ergodic theorem for Harris-Markov chains in the case when the return time to some fixed set has finite expectation. Our conditions for the transition function are more general than those used by Athreya-Ney and Nummelin. Unlike them, we impose restrictions not on the original transition function but on the transition function of an embedded Markov chain constructed from the return times to the fixed set mentioned above. The proof uses the spectral theory of linear operators on a Banach space

  8. General methods for alarm reduction; Larmsanering med generella metoder

    Energy Technology Data Exchange (ETDEWEB)

    Ahnlund, Jonas; Bergquist, Tord; Raaberg, Martin [Lund Univ. (Sweden). Dept. of Information Technology

    2003-10-01

    The information in the control rooms has increased due to the technological advances in process control. Large industries produce large data quantities, where some information is unnecessary or even incorrect. The operator needs support from an advanced and well-adjusted alarm system to be able to separate a real event from a minor disturbance. The alarms must be of assistance and not a nuisance. An enhanced alarm situation qualifies an increased efficiency with fewer production disturbances and an improved safety. Yet, it is still unusual that actions are taken to improve the situation. An alarm cleanup with general methods can shortly be described as taking advantage of the control systems built-in functions, the possibility to modify or create function blocks and fine-tune the settings in the alarm system. In this project, we make use of an intelligent software, Alarm Cleanup Toolbox, that simulate different signal processing methods and tries to find improved settings on all the signals in the process. This is a fast and cost-efficient way to improve the overall alarm situation, and lays a foundation for more advanced alarm systems. An alarm cleanup has been carried out at Flintraennan district heating plant in Malmoe, where various signal processing methods has been implemented in a parallel alarm system. This made it possible to compare the two systems under the same conditions. The result is very promising, and shows that a lot of improvements can be achieved with very little effort. An analysis of the alarm system at Vattenreningen (the water purification process) at Heleneholmsverket in Malmoe has been carried out. Alarm Cleanup Toolbox has, besides suggesting improved settings, also found logical errors in the alarm system. Here, no implementation was carried out and therefore the results are analytical, but they validate the efficiency of the general methods. The project has shown that an alarm cleanup with general methods is cost-efficient, and that the

  9. Casimir effect and thermodynamics of horizon instabilities

    International Nuclear Information System (INIS)

    Hartnoll, Sean A.

    2004-01-01

    We propose a dual thermodynamic description of a classical instability of generalized black hole spacetimes. From a thermodynamic perspective, the instability is due to negative compressibility in regions where the Casimir pressure is large. The argument indicates how the correspondence between thermodynamic and classical instability for horizons may be extended to cases without translational invariance

  10. Statistical thermodynamics of alloys

    CERN Document Server

    Gokcen, N A

    1986-01-01

    This book is intended for scientists, researchers, and graduate students interested in solutions in general, and solutions of metals in particular. Readers are assumed to have a good background in thermodynamics, presented in such books as those cited at the end of Chapter 1, "Thermo­ dynamic Background." The contents of the book are limited to the solutions of metals + metals, and metals + metalloids, but the results are also appli­ cable to numerous other types of solutions encountered by metallurgists, materials scientists, geologists, ceramists, and chemists. Attempts have been made to cover each topic in depth with numerical examples whenever necessary. Chapter 2 presents phase equilibria and phase diagrams as related to the thermodynamics of solutions. The emphasis is on the binary diagrams since the ternary diagrams can be understood in terms of the binary diagrams coupled with the phase rule, and the Gibbs energies of mixing. The cal­ culation of thermodynamic properties from the phase diagrams is ...

  11. Generalized Hartree-Fock method for electron-atom scattering

    International Nuclear Information System (INIS)

    Rosenberg, L.

    1997-01-01

    In the widely used Hartree-Fock procedure for atomic structure calculations, trial functions in the form of linear combinations of Slater determinants are constructed and the Rayleigh-Ritz minimum principle is applied to determine the best in that class. A generalization of this approach, applicable to low-energy electron-atom scattering, is developed here. The method is based on a unique decomposition of the scattering wave function into open- and closed-channel components, so chosen that an approximation to the closed-channel component may be obtained by adopting it as a trial function in a minimum principle, whose rigor can be maintained even when the target wave functions are imprecisely known. Given a closed-channel trial function, the full scattering function may be determined from the solution of an effective one-body Schroedinger equation. Alternatively, in a generalized Hartree-Fock approach, the minimum principle leads to coupled integrodifferential equations to be satisfied by the basis functions appearing in a Slater-determinant representation of the closed-channel wave function; it also provides a procedure for optimizing the choice of nonlinear parameters in a variational determination of these basis functions. Inclusion of additional Slater determinants in the closed-channel trial function allows for systematic improvement of that function, as well as the calculated scattering parameters, with the possibility of spurious singularities avoided. Electron-electron correlations can be important in accounting for long-range forces and resonances. These correlation effects can be included explicitly by suitable choice of one component of the closed-channel wave function; the remaining component may then be determined by the generalized Hartree-Fock procedure. As a simple test, the method is applied to s-wave scattering of positrons by hydrogen. copyright 1997 The American Physical Society

  12. Black hole thermodynamical entropy

    International Nuclear Information System (INIS)

    Tsallis, Constantino; Cirto, Leonardo J.L.

    2013-01-01

    As early as 1902, Gibbs pointed out that systems whose partition function diverges, e.g. gravitation, lie outside the validity of the Boltzmann-Gibbs (BG) theory. Consistently, since the pioneering Bekenstein-Hawking results, physically meaningful evidence (e.g., the holographic principle) has accumulated that the BG entropy S BG of a (3+1) black hole is proportional to its area L 2 (L being a characteristic linear length), and not to its volume L 3 . Similarly it exists the area law, so named because, for a wide class of strongly quantum-entangled d-dimensional systems, S BG is proportional to lnL if d=1, and to L d-1 if d>1, instead of being proportional to L d (d ≥ 1). These results violate the extensivity of the thermodynamical entropy of a d-dimensional system. This thermodynamical inconsistency disappears if we realize that the thermodynamical entropy of such nonstandard systems is not to be identified with the BG additive entropy but with appropriately generalized nonadditive entropies. Indeed, the celebrated usefulness of the BG entropy is founded on hypothesis such as relatively weak probabilistic correlations (and their connections to ergodicity, which by no means can be assumed as a general rule of nature). Here we introduce a generalized entropy which, for the Schwarzschild black hole and the area law, can solve the thermodynamic puzzle. (orig.)

  13. General Methods for Evolutionary Quantitative Genetic Inference from Generalized Mixed Models.

    Science.gov (United States)

    de Villemereuil, Pierre; Schielzeth, Holger; Nakagawa, Shinichi; Morrissey, Michael

    2016-11-01

    Methods for inference and interpretation of evolutionary quantitative genetic parameters, and for prediction of the response to selection, are best developed for traits with normal distributions. Many traits of evolutionary interest, including many life history and behavioral traits, have inherently nonnormal distributions. The generalized linear mixed model (GLMM) framework has become a widely used tool for estimating quantitative genetic parameters for nonnormal traits. However, whereas GLMMs provide inference on a statistically convenient latent scale, it is often desirable to express quantitative genetic parameters on the scale upon which traits are measured. The parameters of fitted GLMMs, despite being on a latent scale, fully determine all quantities of potential interest on the scale on which traits are expressed. We provide expressions for deriving each of such quantities, including population means, phenotypic (co)variances, variance components including additive genetic (co)variances, and parameters such as heritability. We demonstrate that fixed effects have a strong impact on those parameters and show how to deal with this by averaging or integrating over fixed effects. The expressions require integration of quantities determined by the link function, over distributions of latent values. In general cases, the required integrals must be solved numerically, but efficient methods are available and we provide an implementation in an R package, QGglmm. We show that known formulas for quantities such as heritability of traits with binomial and Poisson distributions are special cases of our expressions. Additionally, we show how fitted GLMM can be incorporated into existing methods for predicting evolutionary trajectories. We demonstrate the accuracy of the resulting method for evolutionary prediction by simulation and apply our approach to data from a wild pedigreed vertebrate population. Copyright © 2016 de Villemereuil et al.

  14. FATAL, General Experiment Fitting Program by Nonlinear Regression Method

    International Nuclear Information System (INIS)

    Salmon, L.; Budd, T.; Marshall, M.

    1982-01-01

    1 - Description of problem or function: A generalized fitting program with a free-format keyword interface to the user. It permits experimental data to be fitted by non-linear regression methods to any function describable by the user. The user requires the minimum of computer experience but needs to provide a subroutine to define his function. Some statistical output is included as well as 'best' estimates of the function's parameters. 2 - Method of solution: The regression method used is based on a minimization technique devised by Powell (Harwell Subroutine Library VA05A, 1972) which does not require the use of analytical derivatives. The method employs a quasi-Newton procedure balanced with a steepest descent correction. Experience shows this to be efficient for a very wide range of application. 3 - Restrictions on the complexity of the problem: The current version of the program permits functions to be defined with up to 20 parameters. The function may be fitted to a maximum of 400 points, preferably with estimated values of weight given

  15. Amyloid oligomer structure characterization from simulations: A general method

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, Phuong H., E-mail: phuong.nguyen@ibpc.fr [Laboratoire de Biochimie Théorique, UPR 9080, CNRS Université Denis Diderot, Sorbonne Paris Cité IBPC, 13 rue Pierre et Marie Curie, 75005 Paris (France); Li, Mai Suan [Institute of Physics, Polish Academy of Sciences, Al. Lotnikow 32/46, 02-668 Warsaw (Poland); Derreumaux, Philippe, E-mail: philippe.derreumaux@ibpc.fr [Laboratoire de Biochimie Théorique, UPR 9080, CNRS Université Denis Diderot, Sorbonne Paris Cité IBPC, 13 rue Pierre et Marie Curie, 75005 Paris (France); Institut Universitaire de France, 103 Bvd Saint-Germain, 75005 Paris (France)

    2014-03-07

    Amyloid oligomers and plaques are composed of multiple chemically identical proteins. Therefore, one of the first fundamental problems in the characterization of structures from simulations is the treatment of the degeneracy, i.e., the permutation of the molecules. Second, the intramolecular and intermolecular degrees of freedom of the various molecules must be taken into account. Currently, the well-known dihedral principal component analysis method only considers the intramolecular degrees of freedom, and other methods employing collective variables can only describe intermolecular degrees of freedom at the global level. With this in mind, we propose a general method that identifies all the structures accurately. The basis idea is that the intramolecular and intermolecular states are described in terms of combinations of single-molecule and double-molecule states, respectively, and the overall structures of oligomers are the product basis of the intramolecular and intermolecular states. This way, the degeneracy is automatically avoided. The method is illustrated on the conformational ensemble of the tetramer of the Alzheimer's peptide Aβ{sub 9−40}, resulting from two atomistic molecular dynamics simulations in explicit solvent, each of 200 ns, starting from two distinct structures.

  16. Generalized Bootstrap Method for Assessment of Uncertainty in Semivariogram Inference

    Science.gov (United States)

    Olea, R.A.; Pardo-Iguzquiza, E.

    2011-01-01

    The semivariogram and its related function, the covariance, play a central role in classical geostatistics for modeling the average continuity of spatially correlated attributes. Whereas all methods are formulated in terms of the true semivariogram, in practice what can be used are estimated semivariograms and models based on samples. A generalized form of the bootstrap method to properly model spatially correlated data is used to advance knowledge about the reliability of empirical semivariograms and semivariogram models based on a single sample. Among several methods available to generate spatially correlated resamples, we selected a method based on the LU decomposition and used several examples to illustrate the approach. The first one is a synthetic, isotropic, exhaustive sample following a normal distribution, the second example is also a synthetic but following a non-Gaussian random field, and a third empirical sample consists of actual raingauge measurements. Results show wider confidence intervals than those found previously by others with inadequate application of the bootstrap. Also, even for the Gaussian example, distributions for estimated semivariogram values and model parameters are positively skewed. In this sense, bootstrap percentile confidence intervals, which are not centered around the empirical semivariogram and do not require distributional assumptions for its construction, provide an achieved coverage similar to the nominal coverage. The latter cannot be achieved by symmetrical confidence intervals based on the standard error, regardless if the standard error is estimated from a parametric equation or from bootstrap. ?? 2010 International Association for Mathematical Geosciences.

  17. Treatise on irreversible and statistical thermodynamics an introduction to nonclassical thermodynamics

    CERN Document Server

    Yourgrau, Wolfgang; Raw, Gough

    2002-01-01

    Extensively revised edition of a much-respected work examines thermodynamics of irreversible processes, general principles of statistical thermodynamics, assemblies of noninteracting structureless particles, and statistical theory. 1966 edition.

  18. Chlorophyll modulation of mixed layer thermodynamics in a mixed-layer isopycnal general circulation model - An example from Arabian Sea and Equatorial Pacific

    Digital Repository Service at National Institute of Oceanography (India)

    Nakamoto, S.; PrasannaKumar, S.; Oberhuber, J.M.; Saito, H.; Muneyama, K.

    and supported by quasi-steady upwelling. Remotely sensed chlorophyll pigment concentrations from the Coastal Zone Color Scanner (CZCS) are used to investigate the chlorophyll modulation of ocean mixed layer thermodynamics in a bulk mixed-layer model, embedded...

  19. Adaptive Elastic Net for Generalized Methods of Moments.

    Science.gov (United States)

    Caner, Mehmet; Zhang, Hao Helen

    2014-01-30

    Model selection and estimation are crucial parts of econometrics. This paper introduces a new technique that can simultaneously estimate and select the model in generalized method of moments (GMM) context. The GMM is particularly powerful for analyzing complex data sets such as longitudinal and panel data, and it has wide applications in econometrics. This paper extends the least squares based adaptive elastic net estimator of Zou and Zhang (2009) to nonlinear equation systems with endogenous variables. The extension is not trivial and involves a new proof technique due to estimators lack of closed form solutions. Compared to Bridge-GMM of Caner (2009), we allow for the number of parameters to diverge to infinity as well as collinearity among a large number of variables, also the redundant parameters set to zero via a data dependent technique. This method has the oracle property, meaning that we can estimate nonzero parameters with their standard limit and the redundant parameters are dropped from the equations simultaneously. Numerical examples are used to illustrate the performance of the new method.

  20. Statistical black-hole thermodynamics

    International Nuclear Information System (INIS)

    Bekenstein, J.D.

    1975-01-01

    Traditional methods from statistical thermodynamics, with appropriate modifications, are used to study several problems in black-hole thermodynamics. Jaynes's maximum-uncertainty method for computing probabilities is used to show that the earlier-formulated generalized second law is respected in statistically averaged form in the process of spontaneous radiation by a Kerr black hole discovered by Hawking, and also in the case of a Schwarzschild hole immersed in a bath of black-body radiation, however cold. The generalized second law is used to motivate a maximum-entropy principle for determining the equilibrium probability distribution for a system containing a black hole. As an application we derive the distribution for the radiation in equilibrium with a Kerr hole (it is found to agree with what would be expected from Hawking's results) and the form of the associated distribution among Kerr black-hole solution states of definite mass. The same results are shown to follow from a statistical interpretation of the concept of black-hole entropy as the natural logarithm of the number of possible interior configurations that are compatible with the given exterior black-hole state. We also formulate a Jaynes-type maximum-uncertainty principle for black holes, and apply it to obtain the probability distribution among Kerr solution states for an isolated radiating Kerr hole

  1. An efficient iterative method for the generalized Stokes problem

    Energy Technology Data Exchange (ETDEWEB)

    Sameh, A. [Univ. of Minnesota, Twin Cities, MN (United States); Sarin, V. [Univ. of Illinois, Urbana, IL (United States)

    1996-12-31

    This paper presents an efficient iterative scheme for the generalized Stokes problem, which arises frequently in the simulation of time-dependent Navier-Stokes equations for incompressible fluid flow. The general form of the linear system is where A = {alpha}M + vT is an n x n symmetric positive definite matrix, in which M is the mass matrix, T is the discrete Laplace operator, {alpha} and {nu} are positive constants proportional to the inverses of the time-step {Delta}t and the Reynolds number Re respectively, and B is the discrete gradient operator of size n x k (k < n). Even though the matrix A is symmetric and positive definite, the system is indefinite due to the incompressibility constraint (B{sup T}u = 0). This causes difficulties both for iterative methods and commonly used preconditioners. Moreover, depending on the ratio {alpha}/{nu}, A behaves like the mass matrix M at one extreme and the Laplace operator T at the other, thus complicating the issue of preconditioning.

  2. Comparative phylogeography: concepts, methods and general patterns in neotropical birds

    International Nuclear Information System (INIS)

    Arbelaez Cortes, Enrique

    2012-01-01

    Understanding the patterns and processes involved in intraspecific lineages diversification in time and space is the aim of phylogeography. The comparison of those phylogeographic patterns among co-distributed species shows insights of a community history. Here I review the concepts and methodologies of comparative phylogeography, an active research field that has heterogeneous analytical methods. In order to present a framework for phylogeography in the neotropics, I comment the general phylogeographic patterns of the birds from this region. this review is based on more than 100 studies conducted during the last 25 years and indicate that despite different co-distributed species seem to share some points in their phylogeographic pattern they have idiosyncratic aspects, indicating an unique history for each one.

  3. Ch. 33 Modeling: Computational Thermodynamics

    International Nuclear Information System (INIS)

    Besmann, Theodore M.

    2012-01-01

    This chapter considers methods and techniques for computational modeling for nuclear materials with a focus on fuels. The basic concepts for chemical thermodynamics are described and various current models for complex crystalline and liquid phases are illustrated. Also included are descriptions of available databases for use in chemical thermodynamic studies and commercial codes for performing complex equilibrium calculations.

  4. Thermodynamics of de Sitter black holes: Thermal cosmological constant

    International Nuclear Information System (INIS)

    Sekiwa, Y.

    2006-01-01

    We study the thermodynamic properties associated with the black hole event horizon and the cosmological horizon for black hole solutions in asymptotically de Sitter spacetimes. We examine thermodynamics of these horizons on the basis of the conserved charges according to Teitelboim's method. In particular, we have succeeded in deriving the generalized Smarr formula among thermodynamical quantities in a simple and natural way. We then show that cosmological constant must decrease when one takes into account the quantum effect. These observations have been obtained if and only if the cosmological constant plays the role of a thermodynamical state variable. We also touch upon the relation between inflation of our universe and a phase transition of black holes

  5. An analytical coarse-graining method which preserves the free energy, structural correlations, and thermodynamic state of polymer melts from the atomistic to the mesoscale.

    Science.gov (United States)

    McCarty, J; Clark, A J; Copperman, J; Guenza, M G

    2014-05-28

    Structural and thermodynamic consistency of coarse-graining models across multiple length scales is essential for the predictive role of multi-scale modeling and molecular dynamic simulations that use mesoscale descriptions. Our approach is a coarse-grained model based on integral equation theory, which can represent polymer chains at variable levels of chemical details. The model is analytical and depends on molecular and thermodynamic parameters of the system under study, as well as on the direct correlation function in the k → 0 limit, c0. A numerical solution to the PRISM integral equations is used to determine c0, by adjusting the value of the effective hard sphere diameter, dHS, to agree with the predicted equation of state. This single quantity parameterizes the coarse-grained potential, which is used to perform mesoscale simulations that are directly compared with atomistic-level simulations of the same system. We test our coarse-graining formalism by comparing structural correlations, isothermal compressibility, equation of state, Helmholtz and Gibbs free energies, and potential energy and entropy using both united atom and coarse-grained descriptions. We find quantitative agreement between the analytical formalism for the thermodynamic properties, and the results of Molecular Dynamics simulations, independent of the chosen level of representation. In the mesoscale description, the potential energy of the soft-particle interaction becomes a free energy in the coarse-grained coordinates which preserves the excess free energy from an ideal gas across all levels of description. The structural consistency between the united-atom and mesoscale descriptions means the relative entropy between descriptions has been minimized without any variational optimization parameters. The approach is general and applicable to any polymeric system in different thermodynamic conditions.

  6. Mixed Generalized Multiscale Finite Element Methods and Applications

    KAUST Repository

    Chung, Eric T.

    2015-03-03

    In this paper, we present a mixed generalized multiscale finite element method (GMsFEM) for solving flow in heterogeneous media. Our approach constructs multiscale basis functions following a GMsFEM framework and couples these basis functions using a mixed finite element method, which allows us to obtain a mass conservative velocity field. To construct multiscale basis functions for each coarse edge, we design a snapshot space that consists of fine-scale velocity fields supported in a union of two coarse regions that share the common interface. The snapshot vectors have zero Neumann boundary conditions on the outer boundaries, and we prescribe their values on the common interface. We describe several spectral decompositions in the snapshot space motivated by the analysis. In the paper, we also study oversampling approaches that enhance the accuracy of mixed GMsFEM. A main idea of oversampling techniques is to introduce a small dimensional snapshot space. We present numerical results for two-phase flow and transport, without updating basis functions in time. Our numerical results show that one can achieve good accuracy with a few basis functions per coarse edge if one selects appropriate offline spaces. © 2015 Society for Industrial and Applied Mathematics.

  7. Generalized multiscale finite element method for elasticity equations

    KAUST Repository

    Chung, Eric T.

    2014-10-05

    In this paper, we discuss the application of generalized multiscale finite element method (GMsFEM) to elasticity equation in heterogeneous media. We consider steady state elasticity equations though some of our applications are motivated by elastic wave propagation in subsurface where the subsurface properties can be highly heterogeneous and have high contrast. We present the construction of main ingredients for GMsFEM such as the snapshot space and offline spaces. The latter is constructed using local spectral decomposition in the snapshot space. The spectral decomposition is based on the analysis which is provided in the paper. We consider both continuous Galerkin and discontinuous Galerkin coupling of basis functions. Both approaches have their cons and pros. Continuous Galerkin methods allow avoiding penalty parameters though they involve partition of unity functions which can alter the properties of multiscale basis functions. On the other hand, discontinuous Galerkin techniques allow gluing multiscale basis functions without any modifications. Because basis functions are constructed independently from each other, this approach provides an advantage. We discuss the use of oversampling techniques that use snapshots in larger regions to construct the offline space. We provide numerical results to show that one can accurately approximate the solution using reduced number of degrees of freedom.

  8. Randomized Oversampling for Generalized Multiscale Finite Element Methods

    KAUST Repository

    Calo, Victor M.

    2016-03-23

    In this paper, we develop efficient multiscale methods for flows in heterogeneous media. We use the generalized multiscale finite element (GMsFEM) framework. GMsFEM approximates the solution space locally using a few multiscale basis functions. This approximation selects an appropriate snapshot space and a local spectral decomposition, e.g., the use of oversampled regions, in order to achieve an efficient model reduction. However, the successful construction of snapshot spaces may be costly if too many local problems need to be solved in order to obtain these spaces. We use a moderate quantity of local solutions (or snapshot vectors) with random boundary conditions on oversampled regions with zero forcing to deliver an efficient methodology. Motivated by the randomized algorithm presented in [P. G. Martinsson, V. Rokhlin, and M. Tygert, A Randomized Algorithm for the approximation of Matrices, YALEU/DCS/TR-1361, Yale University, 2006], we consider a snapshot space which consists of harmonic extensions of random boundary conditions defined in a domain larger than the target region. Furthermore, we perform an eigenvalue decomposition in this small space. We study the application of randomized sampling for GMsFEM in conjunction with adaptivity, where local multiscale spaces are adaptively enriched. Convergence analysis is provided. We present representative numerical results to validate the method proposed.

  9. Thermodynamics of complexity

    DEFF Research Database (Denmark)

    Westerhoff, Hans V.; Jensen, Peter Ruhdal; Snoep, Jacky L.

    1998-01-01

    -called emergent properties. Tendency towards increased entropy is an essential determinant for the behaviour of ideal gas mixtures, showing that even in the simplest physical/chemical systems, (dys)organisation of components is crucial for the behaviour of systems. This presentation aims at illustrating...... that the behaviour of two functionally interacting biological components (molecules, protein domains, pathways, organelles) differs from the behaviour these components would exhibit in isolation from one another, where the difference should be essential for the maintenance and growth of the living state, For a true...... understanding of this BioComplexity, modem thermodynamic concepts and methods (nonequilibrium thermodynamics, metabolic and hierarchical control analysis) will be needed. We shall propose to redefine nonequilibrium thermodynamics as: The science that aims at understanding the behaviour of nonequilibrium systems...

  10. Method of non-interacting thermodynamic calculation of binary phase diagrams containing p disordered phases with variable composition and q phases with constant composition at (p, q) ≤ 10

    International Nuclear Information System (INIS)

    Udovskij, A.L.; Karpushkin, V.N.; Nikishina, E.A.

    1991-01-01

    Method of non-interacting thermodynamic calculation of state diagram of binary systems contacting p disordered phases with variable composition and q phases with constant composition for (p, q) ≤ 10 case is developed. Determination of all possible solutions of phase equilibrium equations is realized in the method. Certain application examples of computer-realized method of T-x thermodynamic calculation using PC for Cr-W, Ni-W, Ni-Al, Ni-Re binary systems are given

  11. Generalization of mixed multiscale finite element methods with applications

    Energy Technology Data Exchange (ETDEWEB)

    Lee, C S [Texas A & M Univ., College Station, TX (United States)

    2016-08-01

    Many science and engineering problems exhibit scale disparity and high contrast. The small scale features cannot be omitted in the physical models because they can affect the macroscopic behavior of the problems. However, resolving all the scales in these problems can be prohibitively expensive. As a consequence, some types of model reduction techniques are required to design efficient solution algorithms. For practical purpose, we are interested in mixed finite element problems as they produce solutions with certain conservative properties. Existing multiscale methods for such problems include the mixed multiscale finite element methods. We show that for complicated problems, the mixed multiscale finite element methods may not be able to produce reliable approximations. This motivates the need of enrichment for coarse spaces. Two enrichment approaches are proposed, one is based on generalized multiscale finte element metthods (GMsFEM), while the other is based on spectral element-based algebraic multigrid (rAMGe). The former one, which is called mixed GMsFEM, is developed for both Darcy’s flow and linear elasticity. Application of the algorithm in two-phase flow simulations are demonstrated. For linear elasticity, the algorithm is subtly modified due to the symmetry requirement of the stress tensor. The latter enrichment approach is based on rAMGe. The algorithm differs from GMsFEM in that both of the velocity and pressure spaces are coarsened. Due the multigrid nature of the algorithm, recursive application is available, which results in an efficient multilevel construction of the coarse spaces. Stability, convergence analysis, and exhaustive numerical experiments are carried out to validate the proposed enrichment approaches. iii

  12. Glutarimides: Biological activity, general synthetic methods and physicochemical properties

    Directory of Open Access Journals (Sweden)

    Popović-Đorđević Jelena B.

    2015-01-01

    Full Text Available Glutarimides, 2,6-dioxopiperidines are compounds that rarely occur in natural sources, but so far isolated ones exert widespread pharmacological activities, which makes them valuable as potential pharmacotherapeutics. Glutarimides act as androgen receptor antagonists, anti-inflammatory, anxiolytics, antibacterials, and tumor suppressing agents. Some synthetic glutarimide derivatives are already in use as immunosuppressive and sedative (e.g., thalidomide or anxiolytics (buspirone drugs. The wide applicability of this class of compounds, justify the interest of scientists to explore new pathways for its syntheses. General methods for synthesis of six-membered imide ring, are presented in this paper. These methods include: a reaction of dicarboxylic acids with ammonia or primary amine, b reactions of cyclization: amido-acids, diamides, dinitriles, nitrilo-acids, amido-nitriles, amido-esters, amidoacyl-chlorides or diacyl-chlorides, c adition of carbon-monoxide on a,b-unsaturated amides, d oxidation reactions, e Michael adition of active methylen compounds on methacrylamide or conjugated amides. Some of the described methods are used for closing glutarimide ring in syntheses of farmacological active compounds sesbanimide and aldose reductase inhibitors (ARI. Analyses of the geometry, as well as, the spectroscopic analyses (NMR and FT-IR of some glutarimides are presented because of their broad spectrum of pharmacological activity. To elucidate structures of glutarimides, geometrical parameters of newly synthesized tert-pentyl-1-benzyl-4-methyl-glutarimide-3-carboxylate (PBMG are analyzed and compared with the experimental data from X-ray analysis for glutarimide. Moreover, molecular electrostatic potential (MEP surface which is plotted over the optimized geometry to elucidate the reactivity of PBMG molecule is analyzed. The electronic properties of glutarimide derivatives are explained on the example of thalidomide. The Frontier Molecular Orbital

  13. Relativistic thermodynamics of Fluids. l

    International Nuclear Information System (INIS)

    Havas, P.; Swenson, R.J.

    1979-01-01

    In 1953, Stueckelberg and Wanders derived the basic laws of relativistic linear nonequilibrium thermodynamics for chemically reacting fluids from the relativistic local conservation laws for energy-momentum and the local laws of production of substances and of nonnegative entropy production by the requirement that the corresponding currents (assumed to depend linearly on the derivatives of the state variables) should not be independent. Generalizing their method, we determine the most general allowed form of the energy-momentum tensor T/sup alphabeta/ and of the corresponding rate of entropy production under the same restriction on the currents. The problem of expressing this rate in terms of thermodynamic forces and fluxes is discussed in detail; it is shown that the number of independent forces is not uniquely determined by the theory, and seven possibilities are explored. A number of possible new cross effects are found, all of which persist in the Newtonian (low-velocity) limit. The treatment of chemical reactions is incorporated into the formalism in a consistent manner, resulting in a derivation of the law for rate of production, and in relating this law to transport processes differently than suggested previously. The Newtonian limit is discussed in detail to establish the physical interpretation of the various terms of T/sup alphabeta/. In this limit, the interpretation hinges on that of the velocity field characterizing the fluid. If it is identified with the average matter velocity following from a consideration of the number densities, the usual local conservation laws of Newtonian nonequilibrium thermodynamics are obtained, including that of mass. However, a slightly different identification allows conversion of mass into energy even in this limit, and thus a macroscopic treatment of nuclear or elementary particle reactions. The relation of our results to previous work is discussed in some detail

  14. First-principles calculations of the structural and thermodynamic properties of bcc, fcc and hcp solid solutions in the Al-TM (TM = Ti, Zr and Hf) systems: A comparison of cluster expansion and supercell methods

    International Nuclear Information System (INIS)

    Ghosh, G.; Walle, A. van de; Asta, M.

    2008-01-01

    The thermodynamic properties of solid solutions with body-centered cubic (bcc), face-centered cubic (fcc) and hexagonal close-packed (hcp) structures in the Al-TM (TM = Ti, Zr and Hf) systems are calculated from first-principles using cluster expansion (CE), Monte-Carlo simulation and supercell methods. The 32-atom special quasirandom structure (SQS) supercells are employed to compute properties at 25, 50 and 75 at.% TM compositions, and 64-atom supercells have been employed to compute properties of alloys in the dilute concentration limit (one solute and 63 solvent atoms). In general, the energy of mixing (Δ m E) calculated by CE and dilute supercells agree very well. In the concentrated region, the Δ m E values calculated by CE and SQS methods also agree well in many cases; however, noteworthy discrepancies are found in some cases, which we argue originate from inherent elastic and dynamic instabilities of the relevant parent lattice structures. The importance of short-range order on the calculated values of Δ m E for hcp Al-Ti alloys is demonstrated. We also present calculated results for the composition dependence of the atomic volumes in random solid solutions with bcc, fcc and hcp structures. The properties of solid solutions reported here may be integrated within the CALPHAD formalism to develop reliable thermodynamic databases in order to facilitate: (i) calculations of stable and metastable phase diagrams of binary and multicomponent systems, (ii) alloy design, and (iii) processing of Al-TM-based alloys

  15. The spherical harmonics method, 1 (general development of the theory)

    International Nuclear Information System (INIS)

    Mark, C.

    1957-02-01

    A method of obtaining approximate solutions of the transport equation is presented in a form applicable in principle to any geometry. The approximation will give good results in cases where the angular distribution is not very anisotropic. The basis of the approximation is to expand the density per unit solid angle Ψ(→/r, →/Ω) in spherical harmonic tensors formed from →/Ω the unit vector in the direction of velocity, and to break off the expansion. A differential equation whose degree increases with the order of the approximation is obtained for the total density Ψ (o) (r). This equation has the form where the numbers ν i depend on the order of the approximation and on the value of the parameter a of the medium, but not at all on the geometry. When the equation for the total density is an ordinary equation, we simulate the physical condition of continuity of Ψ(→/r, →/Ω) at a boundary in a multi-medium problem by requiring that the spherical harmonic moments of Ψ(→/r, →/Ω) which we retain be continuous; and this determines the constants in the solution for Ψ (o) (→/r. The form of the solution for the total density and the necessary moments in an approximation of general order is given explicitly for plane and spherical symmetry; and for cylindrical symmetry the solution is given for two low-order approximations. In a later report (CRT-338, Revised) the application of the method to several problems involving plane and spherical symmetry will be discussed in detail and the results of a number of examples already worked will also be given. (author)

  16. The spherical harmonics method, 1 (general development of the theory)

    Energy Technology Data Exchange (ETDEWEB)

    Mark, C

    1957-02-15

    A method of obtaining approximate solutions of the transport equation is presented in a form applicable in principle to any geometry. The approximation will give good results in cases where the angular distribution is not very anisotropic. The basis of the approximation is to expand the density per unit solid angle {Psi}({yields}/r, {yields}/{Omega}) in spherical harmonic tensors formed from {yields}/{Omega} the unit vector in the direction of velocity, and to break off the expansion. A differential equation whose degree increases with the order of the approximation is obtained for the total density {Psi}{sup (o)}(r). This equation has the form where the numbers {nu}{sub i} depend on the order of the approximation and on the value of the parameter a of the medium, but not at all on the geometry. When the equation for the total density is an ordinary equation, we simulate the physical condition of continuity of {Psi}({yields}/r, {yields}/{Omega}) at a boundary in a multi-medium problem by requiring that the spherical harmonic moments of {Psi}({yields}/r, {yields}/{Omega}) which we retain be continuous; and this determines the constants in the solution for {Psi}{sup (o)}({yields}/r. The form of the solution for the total density and the necessary moments in an approximation of general order is given explicitly for plane and spherical symmetry; and for cylindrical symmetry the solution is given for two low-order approximations. In a later report (CRT-338, Revised) the application of the method to several problems involving plane and spherical symmetry will be discussed in detail and the results of a number of examples already worked will also be given. (author)

  17. Cluster-cell calculation using the method of generalized homogenization

    International Nuclear Information System (INIS)

    Laletin, N.I.; Boyarinov, V.F.

    1988-01-01

    The generalized-homogenization method (GHM), used for solving the neutron transfer equation, was applied to calculating the neutron distribution in the cluster cell with a series of cylindrical cells with cylindrically coaxial zones. Single-group calculations of the technological channel of the cell of an RBMK reactor were performed using GHM. The technological channel was understood to be the reactor channel, comprised of the zirconium rod, the water or steam-water mixture, the uranium dioxide fuel element, and the zirconium tube, together with the adjacent graphite layer. Calculations were performed for channels with no internal sources and with unit incoming current at the external boundary as well as for channels with internal sources and zero current at the external boundary. The PRAKTINETs program was used to calculate the symmetric neutron distributions in the microcell and in channels with homogenized annular zones. The ORAR-TsM program was used to calculate the antisymmetric distribution in the microcell. The accuracy of the calculations were compared for the two channel versions

  18. Application of the electromotive force method with fluoride-xon electrolyte for establishing of thermodynamic properties of oxyfluorides of yttrium and rare-earth metals

    International Nuclear Information System (INIS)

    Levitskij, V.A.; Balak, G.M.

    1983-01-01

    Cells of the type (-) O 2 , Pt β v , CaF 2 β v β v CaF 2 β v CaF 2 β v β v Pt, O 2 (+) have been used for the first time to study high-temperature thermodynamic properties of Y and Nb oxyfluorides of the composition. Using the method of e. m. f., X-ray phase and chemical analyses it has been established that Y 2 O 3 and Nd 2 O 3 in the range 960-1465 K coexist with ROF oxyfluorides which are similar in composition to stoichiometric ones. On the basis of dependences E=f(T) of the cells studied ΔG deg=f(T), ΔHsub( anti T) deg and ΔSsub(anti T) deg of the YOF and NdOF formation from simple substances and R 2 O 3 and RF 3 are determined. High stability and reproducibility of potentials of the cells with oxyfluoride electrodes as well as coincidence of thermodynamic results obtained on the basis of data for independent cells testifies to the prospects of application of the above cells for thermodynamical studies of rare earth and transition metals

  19. General thermodynamic description of pollutants and preservatives in water at high temperature: application to primary and secondary circuits of power plants

    International Nuclear Information System (INIS)

    Alvarez, Jorge L.; Kukuljan, Juan A.; Gutkowski, Karin; Japas, Maria L.; Fernandez Prini, Roberto

    1999-01-01

    A formalism has been developed for the description of solubilities and other thermodynamic functions, based only on the Krichevskii function and properties of the pure solvent. This formalism is applied to pollutants of primary and secondary circuits nuclear power plants. (author)

  20. Ecosystem thermodynamics

    International Nuclear Information System (INIS)

    Gomez Palacio, German Rau

    1998-01-01

    Ecology is no more a descriptive and self-sufficient science. Many viewpoints are needed simultaneously to give a full coverage of such complex systems: ecosystems. These viewpoints come from physics, chemistry, and nuclear physics, without a new far from equilibrium thermodynamics and without new mathematical tools such as catastrophe theory, fractal theory, cybernetics and network theory, the development of ecosystem science would never have reached the point of today. Some ideas are presented about the importance that concept such as energy, entropy, exergy information and none equilibrium have in the analysis of processes taking place in ecosystems

  1. Confinement and hadron-hadron interactions by general relativistic methods

    Science.gov (United States)

    Recami, Erasmo

    By postulating covariance of physical laws under global dilations, one can describe gravitational and strong interactions in a unified way. Namely, in terms of the new discrete dilational degree of freedom, our cosmos and hadrons can be regarded as finite, similar systems. And a discrete hierarchy of finite ``universes'' may be defined, which are governed by fields with strengths inversally proportional to their radii; in each universe an Equivalence Principle holds, so that the relevant field can be there geometrized. Scaled-down Einstein equations -with cosmological term- are assumed to hold inside hadrons (= strong micro-cosmoses); and they yield in a natural way classical confinement, as well as ``asymptotic freedom'', of the hadron constituents. In other words, the association of strong micro-universes of Friedmann type with hadrons (i.e., applying the methods of General Relativity to subnuclear particle physics) allows avoiding recourse to phenomenological models such as the Bag Model. Inside hadrons we have to deal with a tensorial field (= strong gravity), and hadron constituents are supposed to exchange spin-2 ``gluons''. Our approach allows us also to write down a tensorial, bi-scale field theory of hadron-hadron interactions, based on modified Einstein-type equations here proposed for strong interactions in our space. We obtain in particular: (i) the correct Yukawa behaviour of the strong scalar potential at the static limit and for r>~l fm; (ii) the value of hadron radii. As a byproduct, we derive a whole ``numerology'', connecting our gravitational cosmos with the strong micro-cosmoses (hadrons), such that it does imply no variation of G with the epoch. Finally, since a structute of the ``micro-universe'' type seems to be characteristic even of leptons, a hope for the future is including also weak interactions in our classical unification of the fundamental forces.

  2. Residual-driven online generalized multiscale finite element methods

    KAUST Repository

    Chung, Eric T.

    2015-09-08

    The construction of local reduced-order models via multiscale basis functions has been an area of active research. In this paper, we propose online multiscale basis functions which are constructed using the offline space and the current residual. Online multiscale basis functions are constructed adaptively in some selected regions based on our error indicators. We derive an error estimator which shows that one needs to have an offline space with certain properties to guarantee that additional online multiscale basis function will decrease the error. This error decrease is independent of physical parameters, such as the contrast and multiple scales in the problem. The offline spaces are constructed using Generalized Multiscale Finite Element Methods (GMsFEM). We show that if one chooses a sufficient number of offline basis functions, one can guarantee that additional online multiscale basis functions will reduce the error independent of contrast. We note that the construction of online basis functions is motivated by the fact that the offline space construction does not take into account distant effects. Using the residual information, we can incorporate the distant information provided the offline approximation satisfies certain properties. In the paper, theoretical and numerical results are presented. Our numerical results show that if the offline space is sufficiently large (in terms of the dimension) such that the coarse space contains all multiscale spectral basis functions that correspond to small eigenvalues, then the error reduction by adding online multiscale basis function is independent of the contrast. We discuss various ways computing online multiscale basis functions which include a use of small dimensional offline spaces.

  3. On the thermodynamic description of real systems

    International Nuclear Information System (INIS)

    Bernardes, N.

    1984-01-01

    A new method of approach to the theory of the thermodynamic properties of real systems is proposed, to include interactions among the constituent particles of the system. The method consists in obtaining the entropy of a real system from the entropy of the corresponding ideal system by a translation in the internal energy and other relevant extensive variables. The usefulness of the method is displayed by application to the cases of: (i) real gases, and (ii) spin paramagnetism with interactions among spins. It is shown that this description corresponds to a generalization of the molecular field approximation. (Author) [pt

  4. General Quality Control (QC) Guidelines for SAM Methods

    Science.gov (United States)

    Learn more about quality control guidelines and recommendations for the analysis of samples using the methods listed in EPA's Selected Analytical Methods for Environmental Remediation and Recovery (SAM).

  5. First principles thermodynamics of alloys

    International Nuclear Information System (INIS)

    Ducastelle, F.

    1993-01-01

    We present a brief report on the methods of solid state physics (electronic structure, statistical thermodynamics) that allow us to discuss the phase stability of alloys and to determine their phase diagrams. (orig.)

  6. General method and exact solutions to a generalized variable-coefficient two-dimensional KdV equation

    International Nuclear Information System (INIS)

    Chen, Yong; Shanghai Jiao-Tong Univ., Shangai; Chinese Academy of sciences, Beijing

    2005-01-01

    A general method to uniformly construct exact solutions in terms of special function of nonlinear partial differential equations is presented by means of a more general ansatz and symbolic computation. Making use of the general method, we can successfully obtain the solutions found by the method proposed by Fan (J. Phys. A., 36 (2003) 7009) and find other new and more general solutions, which include polynomial solutions, exponential solutions, rational solutions, triangular periodic wave solution, soliton solutions, soliton-like solutions and Jacobi, Weierstrass doubly periodic wave solutions. A general variable-coefficient two-dimensional KdV equation is chosen to illustrate the method. As a result, some new exact soliton-like solutions are obtained. planets. The numerical results are given in tables. The results are discussed in the conclusion

  7. Thermodynamics and life span estimation

    International Nuclear Information System (INIS)

    Kuddusi, Lütfullah

    2015-01-01

    In this study, the life span of people living in seven regions of Turkey is estimated by applying the first and second laws of thermodynamics to the human body. The people living in different regions of Turkey have different food habits. The first and second laws of thermodynamics are used to calculate the entropy generation rate per unit mass of a human due to the food habits. The lifetime entropy generation per unit mass of a human was previously found statistically. The two entropy generations, lifetime entropy generation and entropy generation rate, enable one to determine the life span of people living in seven regions of Turkey with different food habits. In order to estimate the life span, some statistics of Turkish Statistical Institute regarding the food habits of the people living in seven regions of Turkey are used. The life spans of people that live in Central Anatolia and Eastern Anatolia regions are the longest and shortest, respectively. Generally, the following inequality regarding the life span of people living in seven regions of Turkey is found: Eastern Anatolia < Southeast Anatolia < Black Sea < Mediterranean < Marmara < Aegean < Central Anatolia. - Highlights: • The first and second laws of thermodynamics are applied to the human body. • The entropy generation of a human due to his food habits is determined. • The life span of Turks is estimated by using the entropy generation method. • Food habits of a human have effect on his life span

  8. New perspectives in thermodynamics

    International Nuclear Information System (INIS)

    Serrin, J.

    1986-01-01

    The last decade has seen a unity of method and approach in the foundations of thermodynamics and continuum mechanics, in which rigorous laws of thermodynamics have been combined with invariance notions of mechanics to produce new and deep understanding. Real progress has been made in finding a set of appropriate concepts for classical thermodynamics, by which energy conservation and the Clausius inequality can be given well-defined meanings for arbitrary processes and which allow an approach to the entropy concept which is free of traditional ambiguities. There has been, moreover, a careful scrutiny of long established but nevertheless not sharply defined concepts such as the Maxwell equal-area rule, the famous Gibbs phase rule, and the equivalence of work and heat. The thirteen papers in this volume accordingly gather together for the first time the many ideas and concepts which have raised classical thermodynamics from a heuristic and intuitive science to the level of precision presently demanded of other branches of mathematical physics

  9. Chemical thermodynamics. An introduction

    Energy Technology Data Exchange (ETDEWEB)

    Keszei, Ernoe [Budapest Univ. (Hungary). Dept. of Physical Chemistry

    2012-07-01

    Eminently suitable as a required textbook comprising complete material for or an undergraduate chemistry major course in chemical thermodynamics. Clearly explains details of formal derivations that students can easily follow and so master applied mathematical operations. Offers problems and solutions at the end of each chapter for self-test and self- or group study. This course-derived undergraduate textbook provides a concise explanation of the key concepts and calculations of chemical thermodynamics. Instead of the usual 'classical' introduction, this text adopts a straightforward postulatory approach that introduces thermodynamic potentials such as entropy and energy more directly and transparently. Structured around several features to assist students' understanding, Chemical Thermodynamics: - Develops applications and methods for the ready treatment of equilibria on a sound quantitative basis. - Requires minimal background in calculus to understand the text and presents formal derivations to the student in a detailed but understandable way. - Offers end-of-chapter problems (and answers) for self-testing and review and reinforcement, of use for self- or group study. This book is suitable as essential reading for courses in a bachelor and master chemistry program and is also valuable as a reference or textbook for students of physics, biochemistry and materials science.

  10. Site investigations. Investigation methods and general execution programme

    International Nuclear Information System (INIS)

    2001-01-01

    at least one deep chemistry-prioritized cored borehole, and start of long-term monitoring of chemical parameters in new selected sampling points. Fracture-filling mineral investigations are initiated during the final phase of the initial site investigation. The transport properties of the rock are estimated mainly on the basis of the hydrogeological and hydrogeochemical description, combined with generic, non-site-specific information. Furthermore, supplementary measurements of groundwater flow are performed in one of the first deep boreholes. In cases where mineralogy and/or groundwater chemistry differs significantly from the generic database, certain time-consuming laboratory investigations such as through diffusion measurements will be initiated. A large number of methods are used to investigate the geology of the site. They can be described in general terms under the headings: geophysics, surface geology, soil geology, bedrock geology, borehole investigations and geodetic measurements. The thermal properties of the rock are determined primarily on the basis of mineral composition and by means of laboratory studies of recovered rock cores. The determination of the transport properties of the rock is based on generic, non-site-specific data, combined with he hydrogeological and hydrogeochemical description of the rock. Laboratory measurements on drill cores and rock material are used to determine/verify sorption values and diffusivities. Diffusion tests and tracer tests in and between boreholes can be used to verify the reasonableness of estimated parameter values. The discipline surface ecosystems includes both the living environment, i.e. animals and plants, and their interactions with the non-living environment, e.g. climate and water. The characterization includes both hydrogeological and hydrogeochemical characterization of soil strata and surface waters and inventory/characterization of flora and fauna

  11. How Four Scientists Integrate Thermodynamic and Kinetic Theory, Context, Analogies, and Methods in Protein-Folding and Dynamics Research: Implications for Biochemistry Instruction.

    Science.gov (United States)

    Jeffery, Kathleen A; Pelaez, Nancy; Anderson, Trevor R

    2018-01-01

    To keep biochemistry instruction current and relevant, it is crucial to expose students to cutting-edge scientific research and how experts reason about processes governed by thermodynamics and kinetics such as protein folding and dynamics. This study focuses on how experts explain their research into this topic with the intention of informing instruction. Previous research has modeled how expert biologists incorporate research methods, social or biological context, and analogies when they talk about their research on mechanisms. We used this model as a guiding framework to collect and analyze interview data from four experts. The similarities and differences that emerged from analysis indicate that all experts integrated theoretical knowledge with their research context, methods, and analogies when they explained how phenomena operate, in particular by mapping phenomena to mathematical models; they explored different processes depending on their explanatory aims, but readily transitioned between different perspectives and explanatory models; and they explained thermodynamic and kinetic concepts of relevance to protein folding in different ways that aligned with their particular research methods. We discuss how these findings have important implications for teaching and future educational research. © 2018 K. A. Jeffery et al. CBE—Life Sciences Education © 2018 The American Society for Cell Biology. This article is distributed by The American Society for Cell Biology under license from the author(s). It is available to the public under an Attribution–Noncommercial–Share Alike 3.0 Unported Creative Commons License (http://creativecommons.org/licenses/by-nc-sa/3.0).

  12. Thermodynamics of acid-base dissociation of several cathinones and 1-phenylethylamine, studied by an accurate capillary electrophoresis method free from the Joule heating impact.

    Science.gov (United States)

    Nowak, Paweł Mateusz; Woźniakiewicz, Michał; Mitoraj, Mariusz; Sagan, Filip; Kościelniak, Paweł

    2018-03-02

    Capillary electrophoresis is often used to the determination of the acid-base dissociation/deprotonation constant (pK a ), and the more advanced thermodynamic quantities describing this process (ΔH°, -TΔS°). Remarkably, it is commonly overlooked that due to insufficient dissipation of Joule heating the accuracy of parameters determined using a standard approach may be questionable. In this work we show an effective method allowing to enhance reliability of these parameters, and to estimate the magnitude of errors. It relies on finding a relationship between electrophoretic mobility and actual temperature, and performing pK a determination with the corrected mobility values. It has been employed to accurately examine the thermodynamics of acid-base dissociation of several amine compounds - known for their strong dependency of pK a on temperature: six cathinones (2-methylmethcathinone, 3-methylmethcathinone, 4-methylmethcathinone, α-pyrrolidinovalerophenone, methylenedioxypyrovalerone, and ephedrone); and structurally similar 1-phenylethylamine. The average pK a error caused by Joule heating noted at 25 °C was relatively small - 0.04-0.05 pH unit, however, a more significant inaccuracy was observed in the enthalpic and, in particular, entropic terms. An alternative correction method has also been proposed, simpler and faster, but not such effective in correcting ΔH°/-TΔS° terms. The corrected thermodynamic data have been interpreted with the aid of theoretical calculations, on a ground of the enthalpy-entropy relationships and the most probable structural effects accounting for them. Finally, we have demonstrated that the thermal dependencies of electrophoretic mobility, modelled during the correction procedure, may be directly used to find optimal temperature providing a maximal separation efficiency. Copyright © 2018 Elsevier B.V. All rights reserved.

  13. Extending the alias Monte Carlo sampling method to general distributions

    International Nuclear Information System (INIS)

    Edwards, A.L.; Rathkopf, J.A.; Smidt, R.K.

    1991-01-01

    The alias method is a Monte Carlo sampling technique that offers significant advantages over more traditional methods. It equals the accuracy of table lookup and the speed of equal probable bins. The original formulation of this method sampled from discrete distributions and was easily extended to histogram distributions. We have extended the method further to applications more germane to Monte Carlo particle transport codes: continuous distributions. This paper presents the alias method as originally derived and our extensions to simple continuous distributions represented by piecewise linear functions. We also present a method to interpolate accurately between distributions tabulated at points other than the point of interest. We present timing studies that demonstrate the method's increased efficiency over table lookup and show further speedup achieved through vectorization. 6 refs., 12 figs., 2 tabs

  14. Equilibrium thermodynamics

    CERN Document Server

    de Oliveira, Mário J

    2017-01-01

    This textbook provides an exposition of equilibrium thermodynamics and its applications to several areas of physics with particular attention to phase transitions and critical phenomena. The applications include several areas of condensed matter physics and include also a chapter on thermochemistry. Phase transitions and critical phenomena are treated according to the modern development of the field, based on the ideas of universality and on the Widom scaling theory. For each topic, a mean-field or Landau theory is presented to describe qualitatively the phase transitions. These theories include the van der Waals theory of the liquid-vapor transition, the Hildebrand-Heitler theory of regular mixtures, the Griffiths-Landau theory for multicritical points in multicomponent systems, the Bragg-Williams theory of order-disorder in alloys, the Weiss theory of ferromagnetism, the Néel theory of antiferromagnetism, the Devonshire theory for ferroelectrics and Landau-de Gennes theory of liquid crystals. This new edit...

  15. Site investigations. Investigation methods and general execution programme

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2001-01-01

    SKB plans to commence site investigations in 2002. The present report is a broadening of the general programme and describes the execution of the investigations in so-called discipline-specific programmes for the disciplines geology, rock mechanics, thermal properties, hydrogeology, hydro geochemistry, transport properties of the rock and surface ecosystems. It also describes various technical aspects of drilling, which comprises a significant portion of the investigations. Based on this possible programme, site-specific programmes will then be prepared and adapted to the site-specific questions and conditions on the specific candidate area. The main product of the investigations is a site description. This document presents an integrated description of the site (geosphere and biosphere) and its regional environs with respect to current state and naturally ongoing processes. Provided that the initial site investigation shows that the site is still favourable, complete investigations are commenced. Primary investigation data are stored in SKB's database SICADA. The database's primary data mainly represent parameter values for single measurement points or limited measurement objects. Primary data are subjected to both discipline-specific and integrated analysis and interpretation in order to be able to subdivide the site into suitable geometric units and to assign discipline-specific properties to these geometric units. In this way a three-dimensional, primarily geo scientific, site-descriptive model of rock and ground is built. The site-descriptive model is represented with the aid of both geographic information systems (GIS) and above all SKB's CAD-based computer tool, Rock Visualization System (RVS). RVS is also used as an active instrument in the interpretation of information, especially to be able to judge the relative locations of different deformation zones. When the site has been selected, the investigations are focused on characterizing

  16. Geometrical thermodynamics and P-V criticality of the black holes with power-law Maxwell field

    Energy Technology Data Exchange (ETDEWEB)

    Hendi, S.H.; Panah, B.E. [Shiraz University, Physics Department and Biruni Observatory, College of Sciences, Shiraz (Iran, Islamic Republic of); Research Institute for Astronomy and Astrophysics of Maragha (RIAAM), Maragha (Iran, Islamic Republic of); Panahiyan, S. [Shiraz University, Physics Department and Biruni Observatory, College of Sciences, Shiraz (Iran, Islamic Republic of); Shahid Beheshti University, Physics Department, Tehran (Iran, Islamic Republic of); Talezadeh, M.S. [Shiraz University, Physics Department and Biruni Observatory, College of Sciences, Shiraz (Iran, Islamic Republic of)

    2017-02-15

    We study the thermodynamical structure of Einstein black holes in the presence of power Maxwell invariant nonlinear electrodynamics for two different cases. The behavior of temperature and conditions regarding the stability of these black holes are investigated. Since the language of geometry is an effective method in general relativity, we concentrate on the geometrical thermodynamics to build a phase space for studying thermodynamical properties of these black holes. In addition, taking into account the denominator of the heat capacity, we use the proportionality between cosmological constant and thermodynamical pressure to extract the critical values for these black holes. Besides, the effects of the variation of different parameters on the thermodynamical structure of these black holes are investigated. Furthermore, some thermodynamical properties such as the volume expansion coefficient, speed of sound, and isothermal compressibility coefficient are calculated and some remarks regarding these quantities are given. (orig.)

  17. Geometrical thermodynamics and P-V criticality of the black holes with power-law Maxwell field

    International Nuclear Information System (INIS)

    Hendi, S.H.; Panah, B.E.; Panahiyan, S.; Talezadeh, M.S.

    2017-01-01

    We study the thermodynamical structure of Einstein black holes in the presence of power Maxwell invariant nonlinear electrodynamics for two different cases. The behavior of temperature and conditions regarding the stability of these black holes are investigated. Since the language of geometry is an effective method in general relativity, we concentrate on the geometrical thermodynamics to build a phase space for studying thermodynamical properties of these black holes. In addition, taking into account the denominator of the heat capacity, we use the proportionality between cosmological constant and thermodynamical pressure to extract the critical values for these black holes. Besides, the effects of the variation of different parameters on the thermodynamical structure of these black holes are investigated. Furthermore, some thermodynamical properties such as the volume expansion coefficient, speed of sound, and isothermal compressibility coefficient are calculated and some remarks regarding these quantities are given. (orig.)

  18. Fitting statistical distributions the generalized lambda distribution and generalized bootstrap methods

    CERN Document Server

    Karian, Zaven A

    2000-01-01

    Throughout the physical and social sciences, researchers face the challenge of fitting statistical distributions to their data. Although the study of statistical modelling has made great strides in recent years, the number and variety of distributions to choose from-all with their own formulas, tables, diagrams, and general properties-continue to create problems. For a specific application, which of the dozens of distributions should one use? What if none of them fit well?Fitting Statistical Distributions helps answer those questions. Focusing on techniques used successfully across many fields, the authors present all of the relevant results related to the Generalized Lambda Distribution (GLD), the Generalized Bootstrap (GB), and Monte Carlo simulation (MC). They provide the tables, algorithms, and computer programs needed for fitting continuous probability distributions to data in a wide variety of circumstances-covering bivariate as well as univariate distributions, and including situations where moments do...

  19. Rubin's CMS reduction method for general state-space models

    NARCIS (Netherlands)

    Kraker, de A.; Campen, van D.H.

    1996-01-01

    In this paper the Rubin CMS procedure for the reduction and successive coupling of undamped structural subsystems with symmetric system matrices will be modified for the case of general damping. The final coordinate transformation is based on the use of complex (residual) flexibility modes,

  20. The generalized Mayer theorem in the approximating hamiltonian method

    International Nuclear Information System (INIS)

    Bakulev, A.P.; Bogoliubov, N.N. Jr.; Kurbatov, A.M.

    1982-07-01

    With the help of the generalized Mayer theorem we obtain the improved inequality for free energies of model and approximating systems, where only ''connected parts'' over the approximating hamiltonian are taken into account. For the concrete system we discuss the problem of convergency of appropriate series of ''connected parts''. (author)

  1. Jacobi-Davidson methods for generalized MHD-eigenvalue problems

    NARCIS (Netherlands)

    J.G.L. Booten; D.R. Fokkema; G.L.G. Sleijpen; H.A. van der Vorst (Henk)

    1995-01-01

    textabstractA Jacobi-Davidson algorithm for computing selected eigenvalues and associated eigenvectors of the generalized eigenvalue problem $Ax = lambda Bx$ is presented. In this paper the emphasis is put on the case where one of the matrices, say the B-matrix, is Hermitian positive definite. The

  2. Thermodynamics of ionic processes in solutions

    International Nuclear Information System (INIS)

    Krestov, G.A.

    1984-01-01

    The present nitions about the mechanism of solvation of atomic-molecular particles and the structure of electrolyte and non electrolyte solutions are given. From common positions a wide range of interrelated problems (general and thermodynamic characteristic of ions, thermodynamic characteristic of ion solvation and various ionic reactions in solutions, structural changes of the solvent in the above processes etc...) is considered. The latest scientific data including those on the effect on the thermodynamio properties of low temperatures, various impurities (air, water), large ions, peculiarities of the structure of solvent molecules reflected. Considerable attention is given to new conceptions definitions, structural notions as well as theoretical and experimental methods of obtaining quantitative characteristics of ion solvation

  3. Linearly convergent stochastic heavy ball method for minimizing generalization error

    KAUST Repository

    Loizou, Nicolas; Richtarik, Peter

    2017-01-01

    In this work we establish the first linear convergence result for the stochastic heavy ball method. The method performs SGD steps with a fixed stepsize, amended by a heavy ball momentum term. In the analysis, we focus on minimizing the expected loss

  4. A simple conductometric method for trace level determination of brilliant green in water based on β-cyclodextrin and silver nitrate and determination of their thermodynamic parameters

    Directory of Open Access Journals (Sweden)

    Roya Mohammad Zadeh Kakhki

    2014-12-01

    Full Text Available A gravimetric and complexometric titration method based on conductometric technique is presented for the quantitative determination of brilliant green (BG in water. The equilibrium constants and the thermodynamic parameters for the complex formation of β-cyclodextrin (β-CD with brilliant green (BG and precipitation of silver nitrate with BG have been determined by conductivity measurements in water. The results suggest that stable 1:1 complex is formed between BG and β-cyclodextrin and the thermodynamic parameters (ΔHc°,ΔSc° for this complexation reaction have been determined from temperature dependence of the stability constant using the van’t Hoff plots. Based on the obtained results, the conductometric method for the determination of BG in the presence of β-CD at 25 °C was developed in the range of 10−8–10−3 molL−1 and with AgNO3 is 10−3–10−5 molL−1.

  5. Generalized dilatation operator method for non-relativistic holography

    Energy Technology Data Exchange (ETDEWEB)

    Chemissany, Wissam, E-mail: wissam@stanford.edu [Department of Physics and SITP, Stanford University, Stanford, CA 94305 (United States); Papadimitriou, Ioannis, E-mail: ioannis.papadimitriou@csic.es [Instituto de Física Teórica UAM/CSIC, Universidad Autónoma de Madrid, Madrid 28049 (Spain)

    2014-10-07

    We present a general algorithm for constructing the holographic dictionary for Lifshitz and hyperscaling violating Lifshitz backgrounds for any value of the dynamical exponent z and any value of the hyperscaling violation parameter θ compatible with the null energy condition. The objective of the algorithm is the construction of the general asymptotic solution of the radial Hamilton–Jacobi equation subject to the desired boundary conditions, from which the full dictionary can be subsequently derived. Contrary to the relativistic case, we find that a fully covariant construction of the asymptotic solution for running non-relativistic theories necessitates an expansion in the eigenfunctions of two commuting operators instead of one. This provides a covariant but non-relativistic grading of the expansion, according to the number of time derivatives.

  6. A general method for enclosing solutions of interval linear equations

    Czech Academy of Sciences Publication Activity Database

    Rohn, Jiří

    2012-01-01

    Roč. 6, č. 4 (2012), s. 709-717 ISSN 1862-4472 R&D Projects: GA ČR GA201/09/1957; GA ČR GC201/08/J020 Institutional research plan: CEZ:AV0Z10300504 Keywords : interval linear equations * solution set * enclosure * absolute value inequality Subject RIV: BA - General Mathematics Impact factor: 1.654, year: 2012

  7. General method for reducing the two-body Dirac equation

    International Nuclear Information System (INIS)

    Galeao, A.P.; Ferreira, P.L.

    1992-01-01

    A semi relativistic two-body Dirac equation with an enlarged set of phenomenological potentials, including Breit-type terms, is investigated for the general case of unequal masses. Solutions corresponding to definite total angular momentum and parity are shown to fall into two classes, each one being obtained by solving a system of four coupled first-order radial differential equations. The reduction of each of these systems to a pair of coupled Schroedinger-type equations is also discussed. (author)

  8. Quantum molecular dynamics: Numerical methods and physical study of the structure, thermodynamics, stability and fragmentation of sodium metallic clusters

    International Nuclear Information System (INIS)

    Blaise, Philippe

    1998-01-01

    The aim of this thesis is to study metallic sodium clusters by numerical simulation. We have developed two ab initio molecular dynamics programs within the formalism of density functional theory. The first is based on the semi-classical extended Thomas-Fermi approach. We use a real-space grid and a Car-Parrinello-like scheme. The computational cost is O(N), and we have built a pseudopotential that speeds up the calculations. By neglecting quantum shell effects, we are able to study a very large set of clusters. We show that sodium cluster energies fit well a liquid drop formula, by adjusting a few parameters. We have investigated breathing modes, surface oscillations and the net charge density. We have shown that the surface energy varies strongly with temperature, and that clusters have a lower melting point than bulk material. We have calculated fission barriers by a constraint method. The second program is based on the quantum Kohn-Sham approach. We use a real-space grid, and combine a generalized Broyden scheme for assuring self-consistency with an iterative Davidson-Lanczos algorithm for solving the Eigen-problem. The cost of the method is much higher. First of all, we have calculated some stable structures for small clusters and their energetics. We obtained very good agreement with previous works. Then, we have investigated highly charged cluster dynamics. We have identified a chaotic fission process. For high fissility systems, we observe a multi-fragmentation dynamics and we find preferential emission of monomers on a characteristic time scale less than a pico-second. This has been simulated for the first time, with the help of our adaptive grid method which follows each fragment as they move apart during the fragmentation. (author)

  9. A generalized auxiliary equation method and its application to nonlinear Klein-Gordon and generalized nonlinear Camassa-Holm equations

    International Nuclear Information System (INIS)

    Yomba, Emmanuel

    2008-01-01

    With the aid of symbolic computation, a generalized auxiliary equation method is proposed to construct more general exact solutions to two types of NLPDEs. First, we present new family of solutions to a nonlinear Klein-Gordon equation, by using this auxiliary equation method including a new first-order nonlinear ODE with six-degree nonlinear term proposed by Sirendaoreji. Then, we apply an indirect F-function method very close to the F-expansion method to solve the generalized Camassa-Holm equation with fully nonlinear dispersion and fully nonlinear convection C(l,n,p). Taking advantage of the new first-order nonlinear ODE with six degree nonlinear term, this indirect F-function method is used to map the solutions of C(l,n,p) equations to those of that nonlinear ODE. As a result, we can successfully obtain in a unified way, many exact solutions

  10. Generalization of the linear algebraic method to three dimensions

    International Nuclear Information System (INIS)

    Lynch, D.L.; Schneider, B.I.

    1991-01-01

    We present a numerical method for the solution of the Lippmann-Schwinger equation for electron-molecule collisions. By performing a three-dimensional numerical quadrature, this approach avoids both a basis-set representation of the wave function and a partial-wave expansion of the scattering potential. The resulting linear equations, analogous in form to the one-dimensional linear algebraic method, are solved with the direct iteration-variation method. Several numerical examples are presented. The prospect for using this numerical quadrature scheme for electron-polyatomic molecules is discussed

  11. Generalized multiscale finite element method. Symmetric interior penalty coupling

    KAUST Repository

    Efendiev, Yalchin R.; Galvis, Juan; Lazarov, Raytcho D.; Moon, M.; Sarkis, Marcus V.

    2013-01-01

    Motivated by applications to numerical simulations of flows in highly heterogeneous porous media, we develop multiscale finite element methods for second order elliptic equations. We discuss a multiscale model reduction technique in the framework of the discontinuous Galerkin finite element method. We propose two different finite element spaces on the coarse mesh. The first space is based on a local eigenvalue problem that uses an interior weighted L2-norm and a boundary weighted L2-norm for computing the "mass" matrix. The second choice is based on generation of a snapshot space and subsequent selection of a subspace of a reduced dimension. The approximation with these multiscale spaces is based on the discontinuous Galerkin finite element method framework. We investigate the stability and derive error estimates for the methods and further experimentally study their performance on a representative number of numerical examples. © 2013 Elsevier Inc.

  12. Generalized multiscale finite element method. Symmetric interior penalty coupling

    KAUST Repository

    Efendiev, Yalchin R.

    2013-12-01

    Motivated by applications to numerical simulations of flows in highly heterogeneous porous media, we develop multiscale finite element methods for second order elliptic equations. We discuss a multiscale model reduction technique in the framework of the discontinuous Galerkin finite element method. We propose two different finite element spaces on the coarse mesh. The first space is based on a local eigenvalue problem that uses an interior weighted L2-norm and a boundary weighted L2-norm for computing the "mass" matrix. The second choice is based on generation of a snapshot space and subsequent selection of a subspace of a reduced dimension. The approximation with these multiscale spaces is based on the discontinuous Galerkin finite element method framework. We investigate the stability and derive error estimates for the methods and further experimentally study their performance on a representative number of numerical examples. © 2013 Elsevier Inc.

  13. Linearly convergent stochastic heavy ball method for minimizing generalization error

    KAUST Repository

    Loizou, Nicolas

    2017-10-30

    In this work we establish the first linear convergence result for the stochastic heavy ball method. The method performs SGD steps with a fixed stepsize, amended by a heavy ball momentum term. In the analysis, we focus on minimizing the expected loss and not on finite-sum minimization, which is typically a much harder problem. While in the analysis we constrain ourselves to quadratic loss, the overall objective is not necessarily strongly convex.

  14. Generalized Bragg-Williams method for 'antiferromagnetic' lattice gases

    International Nuclear Information System (INIS)

    Osorio, R.

    1983-01-01

    The many-sublattice Bragg-Williams approximation of statistical mechanics is applied to the two-dimensional square and triangular lattice-gas models with nearest-neighbor repulsive interactions. Each problem is solved through both the canonical and grand-canonical methods. The present treatment emphasizes the duality between concentration and chemical potential and illustrates the appearance of first- and second -order transitions in each method. (Author) [pt

  15. Adjusting the general growth balance method for migration

    OpenAIRE

    Hill, Kenneth; Queiroz, Bernardo

    2010-01-01

    Death distribution methods proposed for death registration coverage by comparison with census age distributions assume no net migration. This assumption makes it problematic to apply these methods to sub-national and national populations affected by substantial net migration. In this paper, we propose and explore a two-step process in which the Growth Balance Equation is first used to estimate net migration rates, using a model of age-specific migration, and then it is used to compare the obs...

  16. General method of quantitative spectrographic analysis; Estudio de un metodo general de analisis espectrografico cuantitativo

    Energy Technology Data Exchange (ETDEWEB)

    Capdevila, C; Roca, M

    1966-07-01

    A spectrographic method was developed to determine 23 elements in a wide range of concentrations; the method can be applied to metallic or refractory samples. Previous melting with lithium tetraborate and germanium oxide is done in order to avoid the influence of matrix composition and crystalline structure. Germanium oxide is also employed as internal standard. The resulting beads ar mixed with graphite powder (1:1) and excited in a 10 amperes direct current arc. (Author) 12 refs.

  17. Generalized framework for context-specific metabolic model extraction methods

    Directory of Open Access Journals (Sweden)

    Semidán eRobaina Estévez

    2014-09-01

    Full Text Available Genome-scale metabolic models are increasingly applied to investigate the physiology not only of simple prokaryotes, but also eukaryotes, such as plants, characterized with compartmentalized cells of multiple types. While genome-scale models aim at including the entirety of known metabolic reactions, mounting evidence has indicated that only a subset of these reactions is active in a given context, including: developmental stage, cell type, or environment. As a result, several methods have been proposed to reconstruct context-specific models from existing genome-scale models by integrating various types of high-throughput data. Here we present a mathematical framework that puts all existing methods under one umbrella and provides the means to better understand their functioning, highlight similarities and differences, and to help users in selecting a most suitable method for an application.

  18. 11. Basic Practice Methods in University General Piano Classes

    Directory of Open Access Journals (Sweden)

    Raducanu Cristina Andra

    2018-03-01

    Full Text Available The purpose of this article was to present and analyse some practicing piano methods which are used during secondary piano lessons at the university. The final goal was to show the benefits of these practice strategies in the process of learning a new piano piece. Experience demonstrated that in order to keep students motivated, there is a need for them to know how to approach and study a new repertoire and to be sure that implementing these practice methods will help them gain the necessary skills which will enable them to fluently perform a musical piece.

  19. General survey of detection methods for irradiation foods

    International Nuclear Information System (INIS)

    Yang, J. S.

    1997-01-01

    The development of detection techniques is needed, in order for regulating authorities to determine whether or not a particular food sample has been irradiated, and label it accordingly so that a consumer's free choice can be exercised. The chemical and physical changes brought about in foods by practical doses of irradiation are very small, and therefore very sensitive methods are required. A number of promising approaches have been developed and evaluated. These include chemical, physical and biological methods ranging from the very simple to highly sophisticated techniques. (author)

  20. Violation of the First Law of Thermodynamics in f(R,T) Gravity

    International Nuclear Information System (INIS)

    Jamil, Mubasher; Momeni, D.; Myrzakulov, Ratbay

    2012-01-01

    We derive the first law of thermodynamics using the method proposed by Wald. Treating the entropy as Noether charge and comparing with the usual first law of thermodynamics, we obtain explicitly the expression of entropy which contains infinitely many non-local terms (i.e. the integral terms). We have proved, in general, that the first law of black hole thermodynamics is violated for f(R,T) gravity. However, there might exist some special cases in which the first law for f(R,T) gravity is recovered

  1. Control rod computer code IAMCOS: general theory and numerical methods

    International Nuclear Information System (INIS)

    West, G.

    1982-11-01

    IAMCOS is a computer code for the description of mechanical and thermal behavior of cylindrical control rods for fast breeders. This code version was applied, tested and modified from 1979 to 1981. In this report are described the basic model (02 version), theoretical definitions and computation methods [fr

  2. Symbolic manipulation methods in general relativity and fluid mechanics

    International Nuclear Information System (INIS)

    Cohen, I.

    1976-03-01

    Algebraic manipulation by computer, or automatic symbol manipulation (ASM) has not been used much in theoretical physics, especially if one compares it with numerical methods. Three examples of the use of ASM as a tool in theoretical physics are discussed. (Auth.)

  3. Stability estimates for hp spectral element methods for general ...

    Indian Academy of Sciences (India)

    We establish basic stability estimates for a non-conforming ℎ- spectral element method which allows for simultaneous mesh refinement and variable polynomial degree. The spectral element functions are non-conforming if the boundary conditions are Dirichlet. For problems with mixed boundary conditions they are ...

  4. Construction of extended exponential general linear methods 524 ...

    African Journals Online (AJOL)

    This paper introduces a new approach for constructing higher order of EEGLM which have become very popular and novel due to its enviable stability properties. This paper also shows that methods 524 is stable with its characteristics root lies in a unit circle. Numerical experiments indicate that Extended Exponential ...

  5. A General Linear Method for Equating with Small Samples

    Science.gov (United States)

    Albano, Anthony D.

    2015-01-01

    Research on equating with small samples has shown that methods with stronger assumptions and fewer statistical estimates can lead to decreased error in the estimated equating function. This article introduces a new approach to linear observed-score equating, one which provides flexible control over how form difficulty is assumed versus estimated…

  6. Atomic and magnetic configurational energetics by the generalized perturbation method

    DEFF Research Database (Denmark)

    Ruban, Andrei V.; Shallcross, Sam; Simak, S.I.

    2004-01-01

    in the framework of the Korringa-Kohn-Rostoker method within the atomic sphere and coherent potential approximations. This is demonstrated with calculations of ordering energies, short-range order parameters, and transition temperatures in the CuZn, CuAu, CuPd, and PtCo systems. Furthermore, we show that the GPM...

  7. Scalable Kernel Methods and Algorithms for General Sequence Analysis

    Science.gov (United States)

    Kuksa, Pavel

    2011-01-01

    Analysis of large-scale sequential data has become an important task in machine learning and pattern recognition, inspired in part by numerous scientific and technological applications such as the document and text classification or the analysis of biological sequences. However, current computational methods for sequence comparison still lack…

  8. Estimation of the thermodynamic parameters of hydrogen bonding in alcohol solutions by the method of infrared spectroscopy

    Science.gov (United States)

    Vedernikova, E. V.; Gafurov, M. M.; Ataev, M. B.

    2011-01-01

    Hydrogen bonding (H-bonding) is a specific type of intermolecular interaction being formed for favorable mutual orientations of the interacting molecules. One of the authors had developed a model concept relating the H-bonding energy with the change of stretching vibrations Δν = νOH - νOH-NC of the alcohol OH-group in acetonitrile and acetone solutions: Δ H = 89.24Δν/ν0. The calculated H-bond energy was 10.45 kJ/mole for acetonitrile and Δ H = 12.12 kJ/mole for acetone. The results obtained are compared with the data calculated using the equilibrium constant of H-bonding reaction; they can also be used to calculate all other thermodynamic H-bond parameters by measuring the equilibrium constant K c in a certain temperature interval. The equilibrium constant is calculated from the Lambert-Bouguer-Beer law: {K_c} = {{C_{{text{OH}} \\cdots {text{NC}}}}}/{{C_{text{OH}} \\cdot {C_{text{NC}}}}} , ∆ F = - RT ṡ ln K c , ∆ H = RT 2 ṡ d(ln K c )/ dT, and Δ S = {Δ H - Δ F}/T . For the methanol solution in acetonitrile, Δν = 115 cm-1, Δ H = 10.87 kJ/mole, and K c = 42 L/mole. For the ethanol solution in acetonitrile, Δν = 118 cm-1, Δ H = 10.01 kJ/mole, and K c = 34 L/mole. For the propanol solution in acetonitrile, Δν = 110 cm-1, Δ H = 8.36 kJ/mole, and K c = 13 L/mole. All calculations are performed using the developed programs. The spectra are recorded on Perkin-Elmer-180 and Specord-84 IR-spectrometers. The values of the thermodynamic parameters calculated and estimated from K c - f( T) are in good agreement with each other and with the available literature data.

  9. A generalized resonating group method with absorptive interaction

    International Nuclear Information System (INIS)

    Hernandez, E.; Mondragon, A.; Instituto Nacional de Investigaciones Nucleares, Mexico City)

    1981-01-01

    A generalized Hill-Wheeler equation for the elastic collision at two composite nuclei is obtained projecting the complete many-body Schroedinger equation on the subspace of model internal wave functions and on its orthogonal complement. We get a new, non hermitian (absorptive) interaction term W which takes into account the flux loss in the elastic channel, besides the usual RGM effective Hamiltonian and normalization kernels. A perturbation series expansion for W containing only linked diagrams is given. Finally, the antisymmetrized product of internal wave functions of the fragments that appear in the projection operator is expressed in terms of complex generator coordinates, then the terms appearing in effective interaction can be written as matrix elements of the microscopic interactions and/or the antisymmetrizer between two center shell model states. (author)

  10. A generalized sound extrapolation method for turbulent flows

    Science.gov (United States)

    Zhong, Siyang; Zhang, Xin

    2018-02-01

    Sound extrapolation methods are often used to compute acoustic far-field directivities using near-field flow data in aeroacoustics applications. The results may be erroneous if the volume integrals are neglected (to save computational cost), while non-acoustic fluctuations are collected on the integration surfaces. In this work, we develop a new sound extrapolation method based on an acoustic analogy using Taylor's hypothesis (Taylor 1938 Proc. R. Soc. Lon. A 164, 476-490. (doi:10.1098/rspa.1938.0032)). Typically, a convection operator is used to filter out the acoustically inefficient components in the turbulent flows, and an acoustics dominant indirect variable Dcp‧ is solved. The sound pressure p' at the far field is computed from Dcp‧ based on the asymptotic properties of the Green's function. Validations results for benchmark problems with well-defined sources match well with the exact solutions. For aeroacoustics applications: the sound predictions by the aerofoil-gust interaction are close to those by an earlier method specially developed to remove the effect of vortical fluctuations (Zhong & Zhang 2017 J. Fluid Mech. 820, 424-450. (doi:10.1017/jfm.2017.219)); for the case of vortex shedding noise from a cylinder, the off-body predictions by the proposed method match well with the on-body Ffowcs-Williams and Hawkings result; different integration surfaces yield close predictions (of both spectra and far-field directivities) for a co-flowing jet case using an established direct numerical simulation database. The results suggest that the method may be a potential candidate for sound projection in aeroacoustics applications.

  11. Thermodynamics of Radiation Modes

    Science.gov (United States)

    Pina, Eduardo; de la Selva, Sara Maria Teresa

    2010-01-01

    We study the equilibrium thermodynamics of the electromagnetic radiation in a cavity of a given volume and temperature. We found three levels of description, the thermodynamics of one mode, the thermodynamics of the distribution of frequencies in a band by summing over the frequencies in it and the global thermodynamics by summing over all the…

  12. Development of a general method for photovoltaic system analysis

    Energy Technology Data Exchange (ETDEWEB)

    Nolay, P

    1987-01-01

    The photovoltaic conversion for energetic applications is now widely used, but its development still needs the resolution of many problems for the sizing and for the real working of the installations. The precise analysis of the components and whole system behaviour has led to the development of accurate models for the simulation of such systems. From this modelling phase, a simulation code has been built. The validation of this software has been achieved from experimental test measurements. Since the quality of the software depends on the precision of the input data, an original method of determination of component characteristics, by means of model identification, has been developed. These tools permit the prediction of system behaviour and the dynamic simulation of systems under real conditions. Used for the study of photovoltaic system sizing, this software has allowed the definition of new concepts which will serve as a basis for the development of a sizing method.

  13. General method for final focus system design for circular colliders

    Directory of Open Access Journals (Sweden)

    Riccardo de Maria

    2008-03-01

    Full Text Available Colliders use final focus systems to reduce the transverse beam sizes at the interaction point in order to increase collision event rates. The maximum focal strength (gradient of the quadrupoles, and the maximum beam size in them, together limit the beam size reduction that is possible. The goal of a final focus system design is to find the best compromise between quadrupole aperture and quadrupole gradient, for the magnet technology that is used. This paper develops a design method that identifies the intrinsic limitations of a final focus system, validates the results of the method against realistic designs, and reports its application to the upgrade of the Large Hadron Collider final focus.

  14. Thermodynamic Calculations for Systems Biocatalysis

    DEFF Research Database (Denmark)

    Abu, Rohana; Gundersen, Maria T.; Woodley, John M.

    2015-01-01

    the transamination of a pro-chiral ketone into a chiral amine (interesting in many pharmaceutical applications). Here, the products are often less energetically stable than the reactants, meaning that the reaction may be thermodynamically unfavourable. As in nature, such thermodynamically-challenged reactions can...... on the basis of kinetics. However, many of the most interesting non-natural chemical reactions which could potentially be catalysed by enzymes, are thermodynamically unfavourable and are thus limited by the equilibrium position of the reaction. A good example is the enzyme ω-transaminase, which catalyses...... be altered by coupling with other reactions. For instance, in the case of ω-transaminase, such a coupling could be with alanine dehydrogenase. Herein, the aim of this work is to identify thermodynamic bottlenecks within a multi-enzyme process, using group contribution method to calculate the Gibbs free...

  15. Thermodynamic Studies for Drug Design and Screening

    Science.gov (United States)

    Garbett, Nichola C.; Chaires, Jonathan B.

    2012-01-01

    Introduction A key part of drug design and development is the optimization of molecular interactions between an engineered drug candidate and its binding target. Thermodynamic characterization provides information about the balance of energetic forces driving binding interactions and is essential for understanding and optimizing molecular interactions. Areas covered This review discusses the information that can be obtained from thermodynamic measurements and how this can be applied to the drug development process. Current approaches for the measurement and optimization of thermodynamic parameters are presented, specifically higher throughput and calorimetric methods. Relevant literature for this review was identified in part by bibliographic searches for the period 2004 – 2011 using the Science Citation Index and PUBMED and the keywords listed below. Expert opinion The most effective drug design and development platform comes from an integrated process utilizing all available information from structural, thermodynamic and biological studies. Continuing evolution in our understanding of the energetic basis of molecular interactions and advances in thermodynamic methods for widespread application are essential to realize the goal of thermodynamically-driven drug design. Comprehensive thermodynamic evaluation is vital early in the drug development process to speed drug development towards an optimal energetic interaction profile while retaining good pharmacological properties. Practical thermodynamic approaches, such as enthalpic optimization, thermodynamic optimization plots and the enthalpic efficiency index, have now matured to provide proven utility in design process. Improved throughput in calorimetric methods remains essential for even greater integration of thermodynamics into drug design. PMID:22458502

  16. Thermodynamic studies for drug design and screening.

    Science.gov (United States)

    Garbett, Nichola C; Chaires, Jonathan B

    2012-04-01

    A key part of drug design and development is the optimization of molecular interactions between an engineered drug candidate and its binding target. Thermodynamic characterization provides information about the balance of energetic forces driving binding interactions and is essential for understanding and optimizing molecular interactions. This review discusses the information that can be obtained from thermodynamic measurements and how this can be applied to the drug development process. Current approaches for the measurement and optimization of thermodynamic parameters are presented, specifically higher throughput and calorimetric methods. Relevant literature for this review was identified in part by bibliographic searches for the period 2004 - 2011 using the Science Citation Index and PUBMED and the keywords listed below. The most effective drug design and development platform comes from an integrated process utilizing all available information from structural, thermodynamic and biological studies. Continuing evolution in our understanding of the energetic basis of molecular interactions and advances in thermodynamic methods for widespread application are essential to realize the goal of thermodynamically driven drug design. Comprehensive thermodynamic evaluation is vital early in the drug development process to speed drug development toward an optimal energetic interaction profile while retaining good pharmacological properties. Practical thermodynamic approaches, such as enthalpic optimization, thermodynamic optimization plots and the enthalpic efficiency index, have now matured to provide proven utility in the design process. Improved throughput in calorimetric methods remains essential for even greater integration of thermodynamics into drug design. © 2012 Informa UK, Ltd.

  17. Ab initio thermodynamic model for magnesium carbonates and hydrates.

    Science.gov (United States)

    Chaka, Anne M; Felmy, Andrew R

    2014-09-04

    An ab initio thermodynamic framework for predicting properties of hydrated magnesium carbonate minerals has been developed using density-functional theory linked to macroscopic thermodynamics through the experimental chemical potentials for MgO, water, and CO2. Including semiempirical dispersion via the Grimme method and small corrections to the generalized gradient approximation of Perdew, Burke, and Ernzerhof for the heat of formation yields a model with quantitative agreement for the benchmark minerals brucite, magnesite, nesquehonite, and hydromagnesite. The model shows how small differences in experimental conditions determine whether nesquehonite, hydromagnesite, or magnesite is the result of laboratory synthesis from carbonation of brucite, and what transformations are expected to occur on geological time scales. Because of the reliance on parameter-free first-principles methods, the model is reliably extensible to experimental conditions not readily accessible to experiment and to any mineral composition for which the structure is known or can be hypothesized, including structures containing defects, substitutions, or transitional structures during solid state transformations induced by temperature changes or processes such as water, CO2, or O2 diffusion. Demonstrated applications of the ab initio thermodynamic framework include an independent means to evaluate differences in thermodynamic data for lansfordite, predicting the properties of Mg analogues of Ca-based hydrated carbonates monohydrocalcite and ikaite, which have not been observed in nature, and an estimation of the thermodynamics of barringtonite from the stoichiometry and a single experimental observation.

  18. 26 CFR 1.446-1 - General rule for methods of accounting.

    Science.gov (United States)

    2010-04-01

    .... Although a method of accounting may exist under this definition without the necessity of a pattern of... 26 Internal Revenue 6 2010-04-01 2010-04-01 false General rule for methods of accounting. 1.446-1... TAX (CONTINUED) INCOME TAXES Methods of Accounting § 1.446-1 General rule for methods of accounting...

  19. Thermodynamics in f(G,T Gravity

    Directory of Open Access Journals (Sweden)

    M. Sharif

    2018-01-01

    Full Text Available This paper explores the nonequilibrium behavior of thermodynamics at the apparent horizon of isotropic and homogeneous universe model in f(G,T gravity (G and T represent the Gauss-Bonnet invariant and trace of the energy-momentum tensor, resp.. We construct the corresponding field equations and analyze the first as well as generalized second law of thermodynamics in this scenario. It is found that an auxiliary term corresponding to entropy production appears due to the nonequilibrium picture of thermodynamics in first law. The universal condition for the validity of generalized second law of thermodynamics is also obtained. Finally, we check the validity of generalized second law of thermodynamics for the reconstructed f(G,T models (de Sitter and power-law solutions. We conclude that this law holds for suitable choices of free parameters.

  20. A Fast Optimization Method for General Binary Code Learning.

    Science.gov (United States)

    Shen, Fumin; Zhou, Xiang; Yang, Yang; Song, Jingkuan; Shen, Heng; Tao, Dacheng

    2016-09-22

    Hashing or binary code learning has been recognized to accomplish efficient near neighbor search, and has thus attracted broad interests in recent retrieval, vision and learning studies. One main challenge of learning to hash arises from the involvement of discrete variables in binary code optimization. While the widely-used continuous relaxation may achieve high learning efficiency, the pursued codes are typically less effective due to accumulated quantization error. In this work, we propose a novel binary code optimization method, dubbed Discrete Proximal Linearized Minimization (DPLM), which directly handles the discrete constraints during the learning process. Specifically, the discrete (thus nonsmooth nonconvex) problem is reformulated as minimizing the sum of a smooth loss term with a nonsmooth indicator function. The obtained problem is then efficiently solved by an iterative procedure with each iteration admitting an analytical discrete solution, which is thus shown to converge very fast. In addition, the proposed method supports a large family of empirical loss functions, which is particularly instantiated in this work by both a supervised and an unsupervised hashing losses, together with the bits uncorrelation and balance constraints. In particular, the proposed DPLM with a supervised `2 loss encodes the whole NUS-WIDE database into 64-bit binary codes within 10 seconds on a standard desktop computer. The proposed approach is extensively evaluated on several large-scale datasets and the generated binary codes are shown to achieve very promising results on both retrieval and classification tasks.

  1. Generalized spectral method for near-field optical microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, B.-Y.; Zhang, L. M.; Basov, D. N.; Fogler, M. M. [Department of Physics, University of California San Diego, 9500 Gilman Drive, La Jolla, California 92093 (United States); Castro Neto, A. H. [Department of Physics, Boston University, 590 Commonwealth Avenue, Boston, Massachusetts 02215 (United States); Centre for Advanced 2D Materials and Graphene Research Centre, National University of Singapore, Singapore, Singapore 117542 (Singapore)

    2016-02-07

    Electromagnetic interaction between a sub-wavelength particle (the “probe”) and a material surface (the “sample”) is studied theoretically. The interaction is shown to be governed by a series of resonances corresponding to surface polariton modes localized near the probe. The resonance parameters depend on the dielectric function and geometry of the probe as well as on the surface reflectivity of the material. Calculation of such resonances is carried out for several types of axisymmetric probes: spherical, spheroidal, and pear-shaped. For spheroids, an efficient numerical method is developed, capable of handling cases of large or strongly momentum-dependent surface reflectivity. Application of the method to highly resonant materials, such as aluminum oxide (by itself or covered with graphene), reveals a rich structure of multi-peak spectra and nonmonotonic approach curves, i.e., the probe-sample distance dependence. These features also strongly depend on the probe shape and optical constants of the model. For less resonant materials such as silicon oxide, the dependence is weak, so that the spheroidal model is reliable. The calculations are done within the quasistatic approximation with radiative damping included perturbatively.

  2. Mathematical foundations of thermodynamics

    CERN Document Server

    Giles, R; Stark, M; Ulam, S

    2013-01-01

    Mathematical Foundations of Thermodynamics details the core concepts of the mathematical principles employed in thermodynamics. The book discusses the topics in a way that physical meanings are assigned to the theoretical terms. The coverage of the text includes the mechanical systems and adiabatic processes; topological considerations; and equilibrium states and potentials. The book also covers Galilean thermodynamics; symmetry in thermodynamics; and special relativistic thermodynamics. The book will be of great interest to practitioners and researchers of disciplines that deal with thermodyn

  3. Theoretical Understanding the Relations of Melting-point Determination Methods from Gibbs Thermodynamic Surface and Applications on Melting Curves of Lower Mantle Minerals

    Science.gov (United States)

    Yin, K.; Belonoshko, A. B.; Zhou, H.; Lu, X.

    2016-12-01

    The melting temperatures of materials in the interior of the Earth has significant implications in many areas of geophysics. The direct calculations of the melting point by atomic simulations would face substantial hysteresis problem. To overcome the hysteresis encountered in the atomic simulations there are a few different melting-point determination methods available nowadays, which are founded independently, such as the free energy method, the two-phase or coexistence method, and the Z method, etc. In this study, we provide a theoretical understanding the relations of these methods from a geometrical perspective based on a quantitative construction of the volume-entropy-energy thermodynamic surface, a model first proposed by J. Willard Gibbs in 1873. Then combining with an experimental data and/or a previous melting-point determination method, we apply this model to derive the high-pressure melting curves for several lower mantle minerals with less computational efforts relative to using previous methods only. Through this way, some polyatomic minerals at extreme pressures which are almost unsolvable before are calculated fully from first principles now.

  4. Impact of Thermodynamic Principles in Systems Biology

    NARCIS (Netherlands)

    Heijnen, J.J.

    2010-01-01

    It is shown that properties of biological systems which are relevant for systems biology motivated mathematical modelling are strongly shaped by general thermodynamic principles such as osmotic limit, Gibbs energy dissipation, near equilibria and thermodynamic driving force. Each of these aspects

  5. Analytical exploration of the thermodynamic potentials by using symbolic computation software

    International Nuclear Information System (INIS)

    Hantsaridou, Anastasia P; Polatoglou, Hariton M

    2005-01-01

    Thermodynamics is a very general theory, based on fundamental symmetries. It generalizes classical mechanics and incorporates theoretical concepts such as field and field equations. Although all these ingredients are of the highest importance for a scientist, they are not given the attention they perhaps deserve in most undergraduate courses. Nowadays, powerful computers in conjunction with equally powerful software can ease the exploration of the crucial ideas of thermodynamics. The purpose of the present work is to show how the utilization of symbolic computation software can lead to a complementary understanding of thermodynamics. The method was applied to first and second year physics students in the Aristotle University of Thessaloniki (Greece) during the 2002-2003 academic year. The results indicate that symbolic computation software is appropriate not only for enhancing the teaching of the fundamental principles in thermodynamics and their applications, but also for increasing students' motivation for learning

  6. Geometric description of BTZ black hole thermodynamics

    International Nuclear Information System (INIS)

    Quevedo, Hernando; Sanchez, Alberto

    2009-01-01

    We study the properties of the space of thermodynamic equilibrium states of the Banados-Teitelboim-Zanelli (BTZ) black hole in (2+1) gravity. We use the formalism of geometrothermodynamics to introduce in the space of equilibrium states a two-dimensional thermodynamic metric whose curvature is nonvanishing, indicating the presence of thermodynamic interaction, and free of singularities, indicating the absence of phase transitions. Similar results are obtained for generalizations of the BTZ black hole which include a Chern-Simons term and a dilatonic field. Small logarithmic corrections of the entropy turn out to be represented by small corrections of the thermodynamic curvature, reinforcing the idea that thermodynamic curvature is a measure of thermodynamic interaction.

  7. Microbial diversity arising from thermodynamic constraints

    Science.gov (United States)

    Großkopf, Tobias; Soyer, Orkun S

    2016-01-01

    The microbial world displays an immense taxonomic diversity. This diversity is manifested also in a multitude of metabolic pathways that can utilise different substrates and produce different products. Here, we propose that these observations directly link to thermodynamic constraints that inherently arise from the metabolic basis of microbial growth. We show that thermodynamic constraints can enable coexistence of microbes that utilise the same substrate but produce different end products. We find that this thermodynamics-driven emergence of diversity is most relevant for metabolic conversions with low free energy as seen for example under anaerobic conditions, where population dynamics is governed by thermodynamic effects rather than kinetic factors such as substrate uptake rates. These findings provide a general understanding of the microbial diversity based on the first principles of thermodynamics. As such they provide a thermodynamics-based framework for explaining the observed microbial diversity in different natural and synthetic environments. PMID:27035705

  8. Microbial diversity arising from thermodynamic constraints.

    Science.gov (United States)

    Großkopf, Tobias; Soyer, Orkun S

    2016-11-01

    The microbial world displays an immense taxonomic diversity. This diversity is manifested also in a multitude of metabolic pathways that can utilise different substrates and produce different products. Here, we propose that these observations directly link to thermodynamic constraints that inherently arise from the metabolic basis of microbial growth. We show that thermodynamic constraints can enable coexistence of microbes that utilise the same substrate but produce different end products. We find that this thermodynamics-driven emergence of diversity is most relevant for metabolic conversions with low free energy as seen for example under anaerobic conditions, where population dynamics is governed by thermodynamic effects rather than kinetic factors such as substrate uptake rates. These findings provide a general understanding of the microbial diversity based on the first principles of thermodynamics. As such they provide a thermodynamics-based framework for explaining the observed microbial diversity in different natural and synthetic environments.

  9. Thermodynamic Green functions in theory of superconductivity

    Directory of Open Access Journals (Sweden)

    N.M.Plakida

    2006-01-01

    Full Text Available A general theory of superconductivity is formulated within the thermodynamic Green function method for various types of pairing mediated by phonons, spin fluctuations, and strong Coulomb correlations in the Hubbard and t-J models. A rigorous Dyson equation for matrix Green functions is derived in terms of a self-energy as a many-particle Green function. By applying the noncrossing approximation for the self-energy, a closed self-consistent system of equations is obtained, similar to the conventional Eliashberg equations. A brief discussion of superconductivity mediated by kinematic interaction with an estimation of a superconducting transition temperature in the Hubbard model is given.

  10. Principles of thermodynamics and statistical mechanics

    CERN Document Server

    Lawden, D F

    2005-01-01

    A thorough exploration of the universal principles of thermodynamics and statistical mechanics, this volume explains the applications of these essential rules to a multitude of situations arising in physics and engineering. It develops their use in a variety of circumstances-including those involving gases, crystals, and magnets-in order to illustrate general methods of analysis and to provide readers with all the necessary background to continue in greater depth with specific topics.Author D. F. Lawden has considerable experience in teaching this subject to university students of varied abili

  11. ANALYSIS OF CHEMICAL AND PHASE TRANSITIONS OF MULTICOMPONENT ALLOYS UNDER PULSED LASER EXPOSURE IN THE AIR BY METHODS OF CHEMICAL THERMODYNAMICS

    Directory of Open Access Journals (Sweden)

    V. P. Veiko

    2013-03-01

    Full Text Available The article deals with computational thermodynamic method for determination of phase chemical composition of metal alloys surface formed under laser action in the atmosphere, depending on its volume components, conditions of laser exposure and atmosphere composition. By giving an example of laser heating of complex alloy (alloyed steel in the air it is demonstrated that from a set of various possible reactions of interaction between iron, nickel or chrome with air components (oxygen, nitrogen, carbon, their compounds, atmospheric moisture, etc., only strictly defined reactions are realized. Primarily, these are metal oxidation processes with the formation of an oxide film, whose phase and chemical composition is determined by temperature and heating time. Calculation data are confirmed by the experimental data provided by energy-dispersive X-ray spectroscopy.

  12. Comment on ''Interacting holographic dark energy model and generalized second law of thermodynamics in a non-flat universe{sup ,} by M.R. Setare (JCAP 01 (2007) 023)

    Energy Technology Data Exchange (ETDEWEB)

    Karami, K., E-mail: kkarami@uok.ac.ir [Department of Physics, University of Kurdistan, Pasdaran St., Sanandaj (Iran, Islamic Republic of)

    2010-01-01

    Author of ref. 1, M.R. Setare (JCAP 01 (2007) 023), by redefining the event horizon measured from the sphere of the horizon as the system's IR cut-off for an interacting holographic dark energy model in a non-flat universe, showed that the generalized second law of thermodynamics is satisfied for the special range of the deceleration parameter. His paper includes an erroneous calculation of the entropy of the cold dark matter. Also there are some missing terms and some misprints in the equations of his paper. Here we present that his conclusion is not true and the generalized second law is violated for the present time independently of the deceleration parameter.

  13. Thermodynamic tables to accompany Modern engineering thermodynamics

    CERN Document Server

    Balmer, Robert T

    2011-01-01

    This booklet is provided at no extra charge with new copies of Balmer's Modern Engineering Thermodynamics. It contains two appendices. Appendix C contains 40 thermodynamic tables, and Appendix D consists of 6 thermodynamic charts. These charts and tables are provided in a separate booklet to give instructors the flexibility of allowing students to bring the tables into exams. The booklet may be purchased separately if needed.

  14. A Vector Representation for Thermodynamic Relationships

    Science.gov (United States)

    Pogliani, Lionello

    2006-01-01

    The existing vector formalism method for thermodynamic relationship maintains tractability and uses accessible mathematics, which can be seen as a diverting and entertaining step into the mathematical formalism of thermodynamics and as an elementary application of matrix algebra. The method is based on ideas and operations apt to improve the…

  15. Quantum thermodynamics

    International Nuclear Information System (INIS)

    Beretta, G.P.; Gyftopoulos, E.P.; Park, J.L.

    1985-01-01

    A novel nonlinear equation of motion is proposed for a general quantum system consisting of more than one distinguishable elementary constituent of matter. In the domain of idempotent quantum-mechanical state operators, it is satisfied by all unitary evolutions generated by the Schroedinger equation. But in the broader domain of nonidempotent state operators not contemplated by conventional quantum mechanics, it generates a generally nonunitary evolution, it keeps the energy invariant and causes the entropy to increase with time until the system reaches a state of equilibrium or a limit cycle

  16. Classical and statistical thermodynamics

    CERN Document Server

    Rizk, Hanna A

    2016-01-01

    This is a text book of thermodynamics for the student who seeks thorough training in science or engineering. Systematic and thorough treatment of the fundamental principles rather than presenting the large mass of facts has been stressed. The book includes some of the historical and humanistic background of thermodynamics, but without affecting the continuity of the analytical treatment. For a clearer and more profound understanding of thermodynamics this book is highly recommended. In this respect, the author believes that a sound grounding in classical thermodynamics is an essential prerequisite for the understanding of statistical thermodynamics. Such a book comprising the two wide branches of thermodynamics is in fact unprecedented. Being a written work dealing systematically with the two main branches of thermodynamics, namely classical thermodynamics and statistical thermodynamics, together with some important indexes under only one cover, this treatise is so eminently useful.

  17. some generalized two-step block hybrid numerov method for solving ...

    African Journals Online (AJOL)

    Nwokem et al.

    ABSTRACT. This paper proposes a class of generalized two-step Numerov methods, a block hybrid type for the direct solution of general second order ordinary differential equations. Both the main method and additional methods were derived via interpolation and collocation procedures. The basic properties of zero ...

  18. A Network Thermodynamic Approach to Compartmental Analysis

    Science.gov (United States)

    Mikulecky, D. C.; Huf, E. G.; Thomas, S. R.

    1979-01-01

    We introduce a general network thermodynamic method for compartmental analysis which uses a compartmental model of sodium flows through frog skin as an illustrative example (Huf and Howell, 1974a). We use network thermodynamics (Mikulecky et al., 1977b) to formulate the problem, and a circuit simulation program (ASTEC 2, SPICE2, or PCAP) for computation. In this way, the compartment concentrations and net fluxes between compartments are readily obtained for a set of experimental conditions involving a square-wave pulse of labeled sodium at the outer surface of the skin. Qualitative features of the influx at the outer surface correlate very well with those observed for the short circuit current under another similar set of conditions by Morel and LeBlanc (1975). In related work, the compartmental model is used as a basis for simulation of the short circuit current and sodium flows simultaneously using a two-port network (Mikulecky et al., 1977a, and Mikulecky et al., A network thermodynamic model for short circuit current transients in frog skin. Manuscript in preparation; Gary-Bobo et al., 1978). The network approach lends itself to computation of classic compartmental problems in a simple manner using circuit simulation programs (Chua and Lin, 1975), and it further extends the compartmental models to more complicated situations involving coupled flows and non-linearities such as concentration dependencies, chemical reaction kinetics, etc. PMID:262387

  19. Thermodynamics of Enzyme-Catalyzed Reactions Database

    Science.gov (United States)

    SRD 74 Thermodynamics of Enzyme-Catalyzed Reactions Database (Web, free access)   The Thermodynamics of Enzyme-Catalyzed Reactions Database contains thermodynamic data on enzyme-catalyzed reactions that have been recently published in the Journal of Physical and Chemical Reference Data (JPCRD). For each reaction the following information is provided: the reference for the data, the reaction studied, the name of the enzyme used and its Enzyme Commission number, the method of measurement, the data and an evaluation thereof.

  20. Thermodynamically consistent model calibration in chemical kinetics

    Directory of Open Access Journals (Sweden)

    Goutsias John

    2011-05-01

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

  1. Application of the Generalized Differential Quadrature Method in Solving Burgers' Equations

    International Nuclear Information System (INIS)

    Mokhtari, R.; Toodar, A. Samadi; Chegini, N.G.

    2011-01-01

    The aim of this paper is to obtain numerical solutions of the one-dimensional, two-dimensional and coupled Burgers' equations through the generalized differential quadrature method (GDQM). The polynomial-based differential quadrature (PDQ) method is employed and the obtained system of ordinary differential equations is solved via the total variation diminishing Runge-Kutta (TVD-RK) method. The numerical solutions are satisfactorily coincident with the exact solutions. The method can compete against the methods applied in the literature. (general)

  2. Thermodynamics of nuclear power systems

    International Nuclear Information System (INIS)

    Anno, J.

    1983-01-01

    The conversion of nuclear energy to useful work follows essentially the same course as the conversion of thermal energy from fossil fuel to work. The thermal energy released in the reactor core is first transferred to the primary coolant which then generally transfers its heat to a secondary fluid. The secondary fluid serves as the working fluid in a heat engine. In this chapter the authors briefly examine the thermodynamic principles governing the operation of such engines, the major thermodynamic cycles used, and their application to nuclear power plants

  3. Thermodynamics of nuclear power systems

    International Nuclear Information System (INIS)

    Anno, J.

    1977-01-01

    The conversion of nuclear energy to useful work follows essentially the same course as the conversion of thermal energy from fossil fuel to work. The thermal energy released in the reactor core is first transferred to the primary coolant which then generally transfers its heat to a secondary fluid. The secondary fluid serves as the working fluid in a heat engine. The author briefly examines the thermodynamic principles governing the operation of such engines, the major thermodynamic cycles used, and their application to nuclear power plants. (Auth.)

  4. Placement by thermodynamic simulated annealing

    International Nuclear Information System (INIS)

    Vicente, Juan de; Lanchares, Juan; Hermida, Roman

    2003-01-01

    Combinatorial optimization problems arise in different fields of science and engineering. There exist some general techniques coping with these problems such as simulated annealing (SA). In spite of SA success, it usually requires costly experimental studies in fine tuning the most suitable annealing schedule. In this Letter, the classical integrated circuit placement problem is faced by Thermodynamic Simulated Annealing (TSA). TSA provides a new annealing schedule derived from thermodynamic laws. Unlike SA, temperature in TSA is free to evolve and its value is continuously updated from the variation of state functions as the internal energy and entropy. Thereby, TSA achieves the high quality results of SA while providing interesting adaptive features

  5. Applied Thermodynamics: Grain Boundary Segregation

    Directory of Open Access Journals (Sweden)

    Pavel Lejček

    2014-03-01

    Full Text Available Chemical composition of interfaces—free surfaces and grain boundaries—is generally described by the Langmuir–McLean segregation isotherm controlled by Gibbs energy of segregation. Various components of the Gibbs energy of segregation, the standard and the excess ones as well as other thermodynamic state functions—enthalpy, entropy and volume—of interfacial segregation are derived and their physical meaning is elucidated. The importance of the thermodynamic state functions of grain boundary segregation, their dependence on volume solid solubility, mutual solute–solute interaction and pressure effect in ferrous alloys is demonstrated.

  6. Nuclear thermodynamics below particle threshold

    International Nuclear Information System (INIS)

    Schiller, A.; Agvaanluvsan, U.; Algin, E.; Bagheri, A.; Chankova, R.; Guttormsen, M.; Hjorth-Jensen, M.; Rekstad, J.; Siem, S.; Sunde, A. C.; Voinov, A.

    2005-01-01

    From a starting point of experimentally measured nuclear level densities, we discuss thermodynamical properties of nuclei below the particle emission threshold. Since nuclei are essentially mesoscopic systems, a straightforward generalization of macroscopic ensemble theory often yields unphysical results. A careful critique of traditional thermodynamical concepts reveals problems commonly encountered in mesoscopic systems. One of which is the fact that microcanonical and canonical ensemble theory yield different results, another concerns the introduction of temperature for small, closed systems. Finally, the concept of phase transitions is investigated for mesoscopic systems

  7. Thermodynamic evaluation of the Ti-Al-O ternary system

    International Nuclear Information System (INIS)

    Lee, B.-J.

    1997-01-01

    A thermodynamic evaluation of the Ti-Al-O ternary system has been made by using thermodynamic models for the Gibbs energy of individual phases. A consistent model parameter set was determined so that the calculation of isothermal sections and other thermodynamic quantities becomes possible. The agreement between calculation and corresponding experimental data was generally good along large temperature and composition range. (orig.)

  8. Principles of thermodynamics

    CERN Document Server

    Kaufman, Myron

    2002-01-01

    Ideal for one- or two-semester courses that assume elementary knowledge of calculus, This text presents the fundamental concepts of thermodynamics and applies these to problems dealing with properties of materials, phase transformations, chemical reactions, solutions and surfaces. The author utilizes principles of statistical mechanics to illustrate key concepts from a microscopic perspective, as well as develop equations of kinetic theory. The book provides end-of-chapter question and problem sets, some using Mathcad™ and Mathematica™; a useful glossary containing important symbols, definitions, and units; and appendices covering multivariable calculus and valuable numerical methods.

  9. Thermodynamic study of selected monoterpenes III

    International Nuclear Information System (INIS)

    Štejfa, Vojtěch; Fulem, Michal; Růžička, Květoslav; Červinka, Ctirad

    2014-01-01

    Highlights: • (−)-trans-Pinane, (+)-Δ-carene, eucalyptol, and limonene were studied. • New thermodynamic data were measured and calculated. • Many of thermodynamic data are reported for the first time. - Abstract: A thermodynamic study of selected monoterpenes, (−)-trans-pinane, (+)-Δ-carene, eucalyptol, (+)-limonene, and (−)-limonene, is presented in this work. The vapor pressure measurements were performed using the static method over the environmentally important temperature range (238 to 308) K. Liquid heat capacities were measured by Tian–Calvet calorimetry in the temperature interval (258 to 355) K. The phase behavior was investigated by differential scanning calorimetry (DSC) from T = 183 K. The thermodynamic properties in the ideal-gas state were calculated by combining statistical thermodynamic and density functional theory (DFT) calculations. Calculated ideal-gas heat capacities and experimental data for vapor pressures and condensed phase heat capacities were treated simultaneously to obtain a consistent thermodynamic description

  10. How Agile Methods Conquers General Project Management - The Project Half Double Initiative

    DEFF Research Database (Denmark)

    Tordrup Heeager, Lise; Svejvig, Per; Schlichter, Bjarne Rerup

    2016-01-01

    Increased complexity in projects has forced new project management initiatives. In software development several agile methods have emerged and methods such as Scrum are today highly implemented in practice. General project management practice has been inspired by agile software development...

  11. RNA Thermodynamic Structural Entropy.

    Science.gov (United States)

    Garcia-Martin, Juan Antonio; Clote, Peter

    2015-01-01

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

  12. RNA Thermodynamic Structural Entropy.

    Directory of Open Access Journals (Sweden)

    Juan Antonio Garcia-Martin

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

  13. Thermodynamics in Einstein's thought

    International Nuclear Information System (INIS)

    Klein, M.J.

    1983-01-01

    The role of the thermodynamical approach in the Einstein's scientific work is analyzed. The Einstein's development of a notion about statistical fluctuations of thermodynamical systems that leads him to discovery of corpuscular-wave dualism is retraced

  14. Thermodynamics a complete undergraduate course

    CERN Document Server

    Steane, Andrew M

    2016-01-01

    This is an undergraduate textbook in thermodynamics—the science of heat, work, temperature, and entropy. The text presents thermodynamics in and of itself, as an elegant and powerful set of ideas and methods. These methods open the way to understanding a very wide range of phenomena in physics, chemistry, engineering, and biology. Starting out from an introduction of concepts at first year undergraduate level, the roles of temperature, internal energy, and entropy are explained via the laws of thermodynamics. The text employs a combination of examples, exercises, and careful discussion, with a view to conveying the feel of the subject as well as avoiding common misunderstandings. The Feynman–Smuluchowski ratchet, Szilard’s engine, and Maxwell’s daemon are used to elucidate entropy and the second law. Free energy and thermodynamic potentials are discussed at length, with applications to solids as well as fluids and flow processes. Thermal radiation is discussed, and the main ideas significant to global...

  15. A novel application of Recursive Equation Method for determining thermodynamic properties of single phase fluids from density and speed-of-sound measurements

    International Nuclear Information System (INIS)

    Lago, S.; Giuliano Albo, P.A.

    2013-01-01

    Highlights: ► A novel method for calculating the isobaric specific heat capacity is presented. ► Heat capacity (C p ) was determined only by speed-of-sound and density measurements. ► (C p ) temperature dependence has been related to speed-of-sound by a new expression. ► Heat capacity for water, nonane, undecane, and rapeseed oil methyl ester are obtained. -- Abstract: The determination of thermal quantities from mechanical properties is still a challenge in the thermodynamic field. In this work, the authors suggest a preliminary numerical calculation which allows to determine the constant pressure specific heat capacity, starting from density and speed-of-sound experimental values, as input data. This method is a variant of the well characterized Recursive Equation Method (REM) [1] and permits to develop empirical equations of state for single phase fluids. In particular, the isobaric specific heat capacity has been obtained, in a wide range of temperatures and pressures, for pure water, n-nonane, n-undecane, and rapeseed oil methyl ester. The results have been compared with those available in the literature, when it was possible. Moreover, the typical uncertainty of heat capacity has been estimated to be in the order of 1.5%; however it has been shown that it can be improved when proper distributions of the experimental points are available

  16. Non-equilibrium thermodynamics in cells.

    Science.gov (United States)

    Jülicher, Frank; Grill, Stephan W; Salbreux, Guillaume

    2018-03-15

    We review the general hydrodynamic theory of active soft materials that is motivated in partic- ular by biological matter. We present basic concepts of irreversible thermodynamics of spatially extended multicomponent active systems. Starting from the rate of entropy production, we iden- tify conjugate thermodynamic fluxes and forces and present generic constitutive equations of polar active fluids and active gels. We also discuss angular momentum conservation which plays a role in the the physics of active chiral gels. The irreversible thermodynamics of active gels provides a general framework to discuss the physics that underlies a wide variety of biological processes in cells and in multicellular tissues. © 2018 IOP Publishing Ltd.

  17. OPTIMAL PROCESSES IN IRREVERSIBLE THERMODYNAMICS AND MICROECONOMICS

    Directory of Open Access Journals (Sweden)

    Vladimir A. Kazakov

    2004-06-01

    Full Text Available This paper describes general methodology that allows one to extend Carnot efficiency of classical thermodynamic for zero rate processes onto thermodynamic systems with finite rate. We define the class of minimal dissipation processes and show that it represents generalization of reversible processes and determines the limiting possibilities of finite rate systems. The described methodology is then applied to microeconomic exchange systems yielding novel estimates of limiting efficiencies for such systems.

  18. Heat and thermodynamics

    CERN Document Server

    Saxena, A K

    2014-01-01

    Heat and thermodynamics aims to serve as a textbook for Physics, Chemistry and Engineering students. The book covers basic ideas of Heat and Thermodynamics, Kinetic Theory and Transport Phenomena, Real Gases, Liquafaction and Production and Measurement of very Low Temperatures, The First Law of Thermodynamics, The Second and Third Laws of Thermodynamics and Heat Engines and Black Body Radiation. KEY FEATURES Emphasis on concepts Contains 145 illustrations (drawings), 9 Tables and 48 solved examples At the end of chapter exercises and objective questions

  19. Light cone thermodynamics

    Science.gov (United States)

    De Lorenzo, Tommaso; Perez, Alejandro

    2018-02-01

    We show that null surfaces defined by the outgoing and infalling wave fronts emanating from and arriving at a sphere in Minkowski spacetime have thermodynamical properties that are in strict formal correspondence with those of black hole horizons in curved spacetimes. Such null surfaces, made of pieces of light cones, are bifurcate conformal Killing horizons for suitable conformally stationary observers. They can be extremal and nonextremal depending on the radius of the shining sphere. Such conformal Killing horizons have a constant light cone (conformal) temperature, given by the standard expression in terms of the generalization of surface gravity for conformal Killing horizons. Exchanges of conformally invariant energy across the horizon are described by a first law where entropy changes are given by 1 /(4 ℓp2) of the changes of a geometric quantity with the meaning of horizon area in a suitable conformal frame. These conformal horizons satisfy the zeroth to the third laws of thermodynamics in an appropriate way. In the extremal case they become light cones associated with a single event; these have vanishing temperature as well as vanishing entropy.

  20. Estimation of CANDU reactor zone controller level by generalized perturbation method

    International Nuclear Information System (INIS)

    Kim, Do Heon; Kim, Jong Kyung; Choi, Hang Bok; Roh, Gyu Hong; Yang, Won Sik

    1998-01-01

    The zone controller level change due to refueling operation has been studied using a generalized perturbation method. The generalized perturbation method provides sensitivity of zone power to individual refueling operation and incremental change of zone controller level. By constructing a system equation for each zone power, the zone controller level change was obtained. The details and a proposed model for future work are described

  1. Teaching Methods Associated with Student Progress in General Education Courses. IDEA Research Report #9

    Science.gov (United States)

    Benton, Stephen L.; Li, Dan

    2015-01-01

    This study examined which teaching methods are most highly correlated with student progress on relevant course objectives in first- and second-year (lower-level) general education courses. We specifically sought to identify teaching methods that distinguish progress made by students taking a general education course from that made by students…

  2. Advanced classical thermodynamics

    International Nuclear Information System (INIS)

    Emanuel, G.

    1987-01-01

    The theoretical and mathematical foundations of thermodynamics are presented in an advanced text intended for graduate engineering students. Chapters are devoted to definitions and postulates, the fundamental equation, equilibrium, the application of Jacobian theory to thermodynamics, the Maxwell equations, stability, the theory of real gases, critical-point theory, and chemical thermodynamics. Diagrams, graphs, tables, and sample problems are provided. 38 references

  3. Design of thermodynamic experiments and analyses of thermodynamic relationships

    International Nuclear Information System (INIS)

    Oezer Arnas, A.

    2009-01-01

    In teaching of thermodynamics, a certain textbook is followed internationally whatever language it is written in. However, although some do a very good job, most are not correct and precise and furthermore NONE discuss at all the need for and importance of designing thermodynamic experiments although experimentation in engineering is considered to be the back bone of analyses, not pursued much these days, or numerical studies, so very predominant these days. Here some thermodynamic experiments along with physical interpretation of phenomena through simple mathematics will be discussed that are straightforward, meaningful and which can be performed by any undergraduate/graduate student. Another important topic for discussion is the fact that the thermodynamic state principle demands uniqueness of results. It has been found in literature that this fact is not well understood by those who attempt to apply it loosely and end up with questionable results. Thermodynamics is the fundamental science that clarifies all these issues if well understood, applied and interpreted. The attempt of this paper is to clarify these situations and offer alternative methods for analyses. (author)

  4. A new general model for predicting melting thermodynamics of complementary and mismatched B-form duplexes containing locked nucleic acids: application to probe design for digital PCR detection of somatic mutations.

    Science.gov (United States)

    Hughesman, Curtis; Fakhfakh, Kareem; Bidshahri, Roza; Lund, H Louise; Haynes, Charles

    2015-02-17

    Advances in real-time polymerase chain reaction (PCR), as well as the emergence of digital PCR (dPCR) and useful modified nucleotide chemistries, including locked nucleic acids (LNAs), have created the potential to improve and expand clinical applications of PCR through their ability to better quantify and differentiate amplification products, but fully realizing this potential will require robust methods for designing dual-labeled hydrolysis probes and predicting their hybridization thermodynamics as a function of their sequence, chemistry, and template complementarity. We present here a nearest-neighbor thermodynamic model that accurately predicts the melting thermodynamics of a short oligonucleotide duplexed either to its perfect complement or to a template containing mismatched base pairs. The model may be applied to pure-DNA duplexes or to duplexes for which one strand contains any number and pattern of LNA substitutions. Perturbations to duplex stability arising from mismatched DNA:DNA or LNA:DNA base pairs are treated at the Gibbs energy level to maintain statistical significance in the regressed model parameters. This approach, when combined with the model's accounting of the temperature dependencies of the melting enthalpy and entropy, permits accurate prediction of T(m) values for pure-DNA homoduplexes or LNA-substituted heteroduplexes containing one or two independent mismatched base pairs. Terms accounting for changes in solution conditions and terminal addition of fluorescent dyes and quenchers are then introduced so that the model may be used to accurately predict and thereby tailor the T(m) of a pure-DNA or LNA-substituted hydrolysis probe when duplexed either to its perfect-match template or to a template harboring a noncomplementary base. The model, which builds on classic nearest-neighbor thermodynamics, should therefore be of use to clinicians and biologists who require probes that distinguish and quantify two closely related alleles in either a

  5. Optima and bounds for irreversible thermodynamic processes

    International Nuclear Information System (INIS)

    Hoffmann, K.H.

    1990-01-01

    In this paper bounds and optima for irreversible thermodynamic processes and their application in different fields are discussed. The tools of finite time thermodynamics are presented and especially optimal control theory is introduced. These methods are applied to heat engines, including models of the Diesel engine and a light-driven engine. Further bounds for irreversible processes are introduced, discussing work deficiency and its relation to thermodynamic length. Moreover the problem of dissipation in systems composed of several subsystems is studied. Finally, the methods of finite time thermodynamics are applied to thermodynamic processes described on a more microscopic level. The process used as an example is simulated annealing. It is shown how optimal control theory is applied to find the optimal cooling schedule for this important stochastic optimization method

  6. On Extended Exponential General Linear Methods PSQ with S>Q ...

    African Journals Online (AJOL)

    This paper is concerned with the construction and Numerical Analysis of Extended Exponential General Linear Methods. These methods, in contrast to other methods in literatures, consider methods with the step greater than the stage order (S>Q).Numerical experiments in this study, indicate that Extended Exponential ...

  7. Thermodynamical properties of dark energy

    International Nuclear Information System (INIS)

    Gong Yungui; Wang Bin; Wang Anzhong

    2007-01-01

    We have investigated the thermodynamical properties of dark energy. Assuming that the dark energy temperature T∼a -n and considering that the volume of the Universe enveloped by the apparent horizon relates to the temperature, we have derived the dark energy entropy. For dark energy with constant equation of state w>-1 and the generalized Chaplygin gas, the derived entropy can be positive and satisfy the entropy bound. The total entropy, including those of dark energy, the thermal radiation, and the apparent horizon, satisfies the generalized second law of thermodynamics. However, for the phantom with constant equation of state, the positivity of entropy, the entropy bound, and the generalized second law cannot be satisfied simultaneously

  8. Chemical thermodynamics of uranium

    International Nuclear Information System (INIS)

    Grenthe, I.; Fuger, J.; Lemire, R.J.; Muller, A.B.; Nguyen-Trung Cregu, C.; Wanner, H.

    1992-01-01

    A comprehensive overview on the chemical thermodynamics of those elements that are of particular importance in the safety assessment of radioactive waste disposal systems is provided. This is the first volume in a series of critical reviews to be published on this subject. The book provides an extensive compilation of chemical thermodynamic data for uranium. A description of procedures for activity corrections and uncertainty estimates is given. A critical discussion of data needed for nuclear waste management assessments, including areas where significant gaps of knowledge exist is presented. A detailed inventory of chemical thermodynamic data for inorganic compounds and complexes of uranium is listed. Data and their uncertainty limits are recommended for 74 aqueous complexes and 199 solid and 31 gaseous compounds containing uranium, and on 52 aqueous and 17 solid auxiliary species containing no uranium. The data are internally consistent and compatible with the CODATA Key Values. The book contains a detailed discussion of procedures used for activity factor corrections in aqueous solution, as well as including methods for making uncertainty estimates. The recommended data have been prepared for use in environmental geochemistry. Containing contributions written by experts the chapters cover various subject areas such a s: oxide and hydroxide compounds and complexes, the uranium nitrides, the solid uranium nitrates and the arsenic-containing uranium compounds, uranates, procedures for consistent estimation of entropies, gaseous and solid uranium halides, gaseous uranium oxides, solid phosphorous-containing uranium compounds, alkali metal uranates, uncertainties, standards and conventions, aqueous complexes, uranium minerals dealing with solubility products and ionic strength corrections. The book is intended for nuclear research establishments and consulting firms dealing with uranium mining and nuclear waste disposal, as well as academic and research institutes

  9. Difference rule-a new thermodynamic principle: prediction of standard thermodynamic data for inorganic solvates.

    Science.gov (United States)

    Jenkins, H Donald Brooke; Glasser, Leslie

    2004-12-08

    We present a quite general thermodynamic "difference" rule, derived from thermochemical first principles, quantifying the difference between the standard thermodynamic properties, P, of a solid n-solvate (or n-hydrate), n-S, containing n molecules of solvate, S (water or other) and the corresponding solid parent (unsolvated) salt: [P[n-solvate] - P[parent

  10. Thermodynamic investigation of the ternary mixed aqueous electrolyte (MgCl{sub 2} + MgSO{sub 4}) system by potentiometric method at T = 298.15 K

    Energy Technology Data Exchange (ETDEWEB)

    Bagherinia, Mohammad A., E-mail: mabagherinia@yahoo.com [Department of Chemistry, Faculty of Science, Lahijan Branch, Islamic Azad University, Lahijan (Iran, Islamic Republic of); Giahi, Masoud; Pournaghdy, Mohammad; Vaghar, Gholam R. [Department of Chemistry, Faculty of Science, Lahijan Branch, Islamic Azad University, Lahijan (Iran, Islamic Republic of)

    2012-01-15

    Highlights: > In this study we investigated the thermodynamic properties of MgCl{sub 2} + MgSO{sub 4} + H{sub 2}O. > The method used in this work was potentiometric method. > Mg-ISE and the Ag/AgCl electrodes used in this work had a good Nernst response. > The experimental results obeyed the Harned rule. > The Pitzer model could be used to describe this ternary system satisfactorily. - Abstract: This work reports the results of thermodynamic investigation of the ternary mixed-electrolyte system (MgCl{sub 2} + MgSO{sub 4} + H{sub 2}O). The investigation was performed based on Pitzer ion interaction model by using the potentiometric technique at T = 298.15 K. The mean activity coefficients of MgCl{sub 2} in the mixed aqueous electrolyte system were determined on the galvanic cell without liquid junction of the type: Mg-ISE|MgCl{sub 2} (m{sub A}), MgSO{sub 4} (m{sub B}), H{sub 2}O|Ag/AgCl over total ionic strengths from (0.001 to 8.000) mol . kg{sup -1} for different series of salt ratio r (r=m{sub MgCl{sub 2}}/m{sub MgSO{sub 4}}=2.5,5.0,7.5,10.0,15.0 and pure MgCl{sub 2}). The PVC based magnesium ion-selective electrode (Mg-ISE) and the Ag/AgCl electrode used in this work were made in our laboratory and had a reasonably good Nernst response. The experimental results obeyed the Harned rule, and the Pitzer model could be used to describe this ternary system satisfactorily. Pitzer ion-interaction parameters for mixed salts were determined for this system. Then, these parameters ({theta}{sub ClSO{sub 4}}=0.0252{+-}0.0042, {psi}{sub MgClSO{sub 4}}=-0.0049{+-}0.0003) were used to calculate the values of the mean activity coefficients of MgSO{sub 4}, the osmotic coefficients of water ({phi}) and the excess Gibbs free energies of solution (G{sup E}) for the whole series of the studied electrolyte systems.

  11. Introduction to applied thermodynamics

    CERN Document Server

    Helsdon, R M; Walker, G E

    1965-01-01

    Introduction to Applied Thermodynamics is an introductory text on applied thermodynamics and covers topics ranging from energy and temperature to reversibility and entropy, the first and second laws of thermodynamics, and the properties of ideal gases. Standard air cycles and the thermodynamic properties of pure substances are also discussed, together with gas compressors, combustion, and psychrometry. This volume is comprised of 16 chapters and begins with an overview of the concept of energy as well as the macroscopic and molecular approaches to thermodynamics. The following chapters focus o

  12. Twenty lectures on thermodynamics

    CERN Document Server

    Buchdahl, H A

    2013-01-01

    Twenty Lectures on Thermodynamics is a course of lectures, parts of which the author has given various times over the last few years. The book gives the readers a bird's eye view of phenomenological and statistical thermodynamics. The book covers many areas in thermodynamics such as states and transition; adiabatic isolation; irreversibility; the first, second, third and Zeroth laws of thermodynamics; entropy and entropy law; the idea of the application of thermodynamics; pseudo-states; the quantum-static al canonical and grand canonical ensembles; and semi-classical gaseous systems. The text

  13. Introduction to the thermodynamics of solids

    International Nuclear Information System (INIS)

    Ericksen, J.L.

    1992-01-01

    This book addresses issues of thermodynamics associated with solids from a unique point of view. Professor Ericksen provides a perspective of thermodynamics which is based in material science and solid mechanics, and attempts to apply basic thermodynamics to a wide range of phenomena. The book is not written as a text-book, as it does not contain example problems or exercises, is directed primarily at researchers in solids. The author states that much of the book is controversial, and that many of his treatments of thermodynamics are not traditional. The author's assessment is accurate on both counts. However, there are several reasons to believe that many of the issues raised in the book are not so much controversial, but rather simply not well described, either by the author or by thermodynamicists, in general. The primary references for much of the thermodynamics in the book are historic in nature, and certainly worthy of consideration, but only a few current references are provided

  14. Statistical Methods for Detecting and Modeling General Patterns and Relationships in Lifetime Data

    Energy Technology Data Exchange (ETDEWEB)

    Kvaloey, Jan Terje

    1999-04-01

    In this thesis, the author tries to develop methods of detecting and modeling general patterns and relationships in lifetime data. Tests with power against nonmonotonic trends and nonmonotonic co variate effects are considered, and nonparametric regression methods which allow estimation of fairly general nonlinear relationships are studied. Practical uses of some of the methods are illustrated although in a medical rather than engineering or technological context.

  15. Numerical Simulation of Coupled Nonlinear Schrödinger Equations Using the Generalized Differential Quadrature Method

    International Nuclear Information System (INIS)

    Mokhtari, R.; Toodar, A. Samadi; Chegini, N. G.

    2011-01-01

    We the extend application of the generalized differential quadrature method (GDQM) to solve some coupled nonlinear Schrödinger equations. The cosine-based GDQM is employed and the obtained system of ordinary differential equations is solved via the fourth order Runge—Kutta method. The numerical solutions coincide with the exact solutions in desired machine precision and invariant quantities are conserved sensibly. Some comparisons with the methods applied in the literature are carried out. (general)

  16. The Application of the Socratic Method in Teaching General Education Law Courses

    OpenAIRE

    Ling-Shuang Shih

    2013-01-01

    The Socratic Method emphasizes that students obtain knowledge and test their beliefs in the process of engaging in dialogues. As general education emphasizes critical thinking, this method has much applied value, specifically in teaching law courses in general education programs. In light of different perspectives, the Socratic Method could be classified into three models: the test model, the Meno model, and the Theaetetus model. Besides, it could be classified into two approaches: the non-au...

  17. On the forces and fluxes in non-equilibrium thermodynamics

    International Nuclear Information System (INIS)

    Kitahara, Kazuo

    1986-01-01

    A formulation of non-equilibrium thermodynamics of continuum systems based on local equilibrium assumption is reported. Thermodynamic forces are defined from a generalized local entropy and irreversible fluxes are defined as non-advective parts of fluxes of conservative quantities. The validity of the general evolution criterion and its generalization is discussed. (author)

  18. Rational extended thermodynamics

    CERN Document Server

    Müller, Ingo

    1998-01-01

    Ordinary thermodynamics provides reliable results when the thermodynamic fields are smooth, in the sense that there are no steep gradients and no rapid changes. In fluids and gases this is the domain of the equations of Navier-Stokes and Fourier. Extended thermodynamics becomes relevant for rapidly varying and strongly inhomogeneous processes. Thus the propagation of high­ frequency waves, and the shape of shock waves, and the regression of small-scale fluctuation are governed by extended thermodynamics. The field equations of ordinary thermodynamics are parabolic while extended thermodynamics is governed by hyperbolic systems. The main ingredients of extended thermodynamics are • field equations of balance type, • constitutive quantities depending on the present local state and • entropy as a concave function of the state variables. This set of assumptions leads to first order quasi-linear symmetric hyperbolic systems of field equations; it guarantees the well-posedness of initial value problems and f...

  19. Transport methods: general. 1. The Analytical Monte Carlo Method for Radiation Transport Calculations

    International Nuclear Information System (INIS)

    Martin, William R.; Brown, Forrest B.

    2001-01-01

    We present an alternative Monte Carlo method for solving the coupled equations of radiation transport and material energy. This method is based on incorporating the analytical solution to the material energy equation directly into the Monte Carlo simulation for the radiation intensity. This method, which we call the Analytical Monte Carlo (AMC) method, differs from the well known Implicit Monte Carlo (IMC) method of Fleck and Cummings because there is no discretization of the material energy equation since it is solved as a by-product of the Monte Carlo simulation of the transport equation. Our method also differs from the method recently proposed by Ahrens and Larsen since they use Monte Carlo to solve both equations, while we are solving only the radiation transport equation with Monte Carlo, albeit with effective sources and cross sections to represent the emission sources. Our method bears some similarity to a method developed and implemented by Carter and Forest nearly three decades ago, but there are substantive differences. We have implemented our method in a simple zero-dimensional Monte Carlo code to test the feasibility of the method, and the preliminary results are very promising, justifying further extension to more realistic geometries. (authors)

  20. Preparing the generalized Harvey–Shack rough surface scattering method for use with the discrete ordinates method

    DEFF Research Database (Denmark)

    Johansen, Villads Egede

    2015-01-01

    The paper shows how to implement the generalized Harvey–Shack (GHS) method for isotropic rough surfaces discretized in a polar coordinate system and approximated using Fourier series. This is particularly relevant for the use of the GHS method as a boundary condition for radiative transfer proble...

  1. A Generalized Method for the Comparable and Rigorous Calculation of the Polytropic Efficiencies of Turbocompressors

    Science.gov (United States)

    Dimitrakopoulos, Panagiotis

    2018-03-01

    The calculation of polytropic efficiencies is a very important task, especially during the development of new compression units, like compressor impellers, stages and stage groups. Such calculations are also crucial for the determination of the performance of a whole compressor. As processors and computational capacities have substantially been improved in the last years, the need for a new, rigorous, robust, accurate and at the same time standardized method merged, regarding the computation of the polytropic efficiencies, especially based on thermodynamics of real gases. The proposed method is based on the rigorous definition of the polytropic efficiency. The input consists of pressure and temperature values at the end points of the compression path (suction and discharge), for a given working fluid. The average relative error for the studied cases was 0.536 %. Thus, this high-accuracy method is proposed for efficiency calculations related with turbocompressors and their compression units, especially when they are operating at high power levels, for example in jet engines and high-power plants.

  2. Limits of predictions in thermodynamic systems: a review

    Science.gov (United States)

    Marsland, Robert, III; England, Jeremy

    2018-01-01

    The past twenty years have seen a resurgence of interest in nonequilibrium thermodynamics, thanks to advances in the theory of stochastic processes and in their thermodynamic interpretation. Fluctuation theorems provide fundamental constraints on the dynamics of systems arbitrarily far from thermal equilibrium. Thermodynamic uncertainty relations bound the dissipative cost of precision in a wide variety of processes. Concepts of excess work and excess heat provide the basis for a complete thermodynamics of nonequilibrium steady states, including generalized Clausius relations and thermodynamic potentials. But these general results carry their own limitations: fluctuation theorems involve exponential averages that can depend sensitively on unobservably rare trajectories; steady-state thermodynamics makes use of a dual dynamics that lacks any direct physical interpretation. This review aims to present these central results of contemporary nonequilibrium thermodynamics in such a way that the power of each claim for making physical predictions can be clearly assessed, using examples from current topics in soft matter and biophysics.

  3. A simple and rational numerical method of two-phase flow with volume-junction model. 2. The numerical method for general condition of two-phase flow in non-equilibrium states

    International Nuclear Information System (INIS)

    Okazaki, Motoaki

    1997-11-01

    In the previous report, the usefulness of a new numerical method to achieve a rigorous numerical calculation using a simple explicit method with the volume-junction model was presented with the verification calculation for the depressurization of a saturated two-phase mixture. In this report, on the basis of solution method above, a numerical method for general condition of two-phase flow in non-equilibrium states is presented. In general condition of two-phase flow, the combinations of saturated and non-saturated conditions of each phase are considered in the each flow of volume and junction. Numerical evaluation programs are separately prepared for each combination of flow condition. Several numerical calculations of various kinds of non-equilibrium two-phase flow are made to examine the validity of the numerical method. Calculated results showed that the thermodynamic states obtained in different solution schemes were consistent with each other. In the first scheme, the states are determined by using the steam table as a function of pressure and specific enthalpy which are obtained as the solutions of simultaneous equations. In the second scheme, density and specific enthalpy of each phase are directly calculated by using conservation equations of mass and enthalpy of each phase, respectively. Further, no accumulation of error in mass and energy was found. As for the specific enthalpy, two cases of using energy equations for the volume are examined. The first case uses total energy conservation equation and the second case uses the type of the first law of thermodynamics. The results of both cases agreed well. (author)

  4. Approximate solution of generalized Ginzburg-Landau-Higgs system via homotopy perturbation method

    Energy Technology Data Exchange (ETDEWEB)

    Lu Juhong [School of Physics and Electromechanical Engineering, Shaoguan Univ., Guangdong (China); Dept. of Information Engineering, Coll. of Lishui Professional Tech., Zhejiang (China); Zheng Chunlong [School of Physics and Electromechanical Engineering, Shaoguan Univ., Guangdong (China); Shanghai Inst. of Applied Mathematics and Mechanics, Shanghai Univ., SH (China)

    2010-04-15

    Using the homotopy perturbation method, a class of nonlinear generalized Ginzburg-Landau-Higgs systems (GGLH) is considered. Firstly, by introducing a homotopic transformation, the nonlinear problem is changed into a system of linear equations. Secondly, by selecting a suitable initial approximation, the approximate solution with arbitrary degree accuracy to the generalized Ginzburg-Landau-Higgs system is derived. Finally, another type of homotopic transformation to the generalized Ginzburg-Landau-Higgs system reported in previous literature is briefly discussed. (orig.)

  5. A Modified Generalized Laguerre Spectral Method for Fractional Differential Equations on the Half Line

    Directory of Open Access Journals (Sweden)

    D. Baleanu

    2013-01-01

    fractional derivatives is based on modified generalized Laguerre polynomials Li(α,β(x with x∈Λ=(0,∞, α>−1, and β>0, and i is the polynomial degree. We implement and develop the modified generalized Laguerre collocation method based on the modified generalized Laguerre-Gauss points which is used as collocation nodes for solving nonlinear multiterm FDEs on the half line.

  6. Personnel planning in general practices: development and testing of a skill mix analysis method.

    NARCIS (Netherlands)

    Eitzen-Strassel, J. von; Vrijhoef, H.J.M.; Derckx, E.W.C.C.; Bakker, D.H. de

    2014-01-01

    Background: General practitioners (GPs) have to match patients’ demands with the mix of their practice staff’s competencies. However, apart from some general principles, there is little guidance on recruiting new staff. The purpose of this study was to develop and test a method which would allow GPs

  7. Personnel planning in general practices : Development and testing of a skill mix analysis method

    NARCIS (Netherlands)

    von Eitzen-Strassel, J.; Vrijhoef, H.J.M.; Derckx, E.W.C.C.; de Bakker, D.H.

    2014-01-01

    Background General practitioners (GPs) have to match patients’ demands with the mix of their practice staff’s competencies. However, apart from some general principles, there is little guidance on recruiting new staff. The purpose of this study was to develop and test a method which would allow GPs

  8. The generalized tanh method to obtain exact solutions of nonlinear partial differential equation

    OpenAIRE

    Gómez, César

    2007-01-01

    In this paper, we present the generalized tanh method to obtain exact solutions of nonlinear partial differential equations, and we obtain solitons and exact solutions of some important equations of the mathematical physics.

  9. Statistics and thermodynamics of fracture

    Science.gov (United States)

    Chudnovsky, A.

    1984-01-01

    A probabilistic model of the fracture processes unifying the phenomenological study of long term strength of materials, fracture mechanics and statistical approaches to fracture is briefly outlined. The general framework of irreversible thermodynamics is employed to model the deterministic side of the failure phenomenon. The stochastic calculus is used to account for thg failure mechanisms controlled by chance; particularly, the random roughness of fracture surfaces.

  10. A general method for handling missing binary outcome data in randomized controlled trials

    OpenAIRE

    Jackson, Dan; White, Ian R; Mason, Dan; Sutton, Stephen

    2014-01-01

    Aims The analysis of randomized controlled trials with incomplete binary outcome data is challenging. We develop a general method for exploring the impact of missing data in such trials, with a focus on abstinence outcomes. Design We propose a sensitivity analysis where standard analyses, which could include ‘missing = smoking’ and ‘last observation carried forward’, are embedded in a wider class of models. Setting We apply our general method to data from two smoking cessation trials. Partici...

  11. A new general method for transform canonically a Hamiltonian in another one of a given form

    International Nuclear Information System (INIS)

    Gomez T, A.

    2002-01-01

    The more general method to perform a canonical transformation of a Hamiltonian into another one of a given form is based on the repeated use of the Hamilton-Jacobi equation. This is usually a tedious technique which leads to some particular solutions of the problem. We present a new general method which does not rely on the Hamilton-Jacobi equation and moreover it gives all the possible solutions. (Author)

  12. An introduction to equilibrium thermodynamics

    CERN Document Server

    Morrill, Bernard; Hartnett, James P; Hughes, William F

    1973-01-01

    An Introduction to Equilibrium Thermodynamics discusses classical thermodynamics and irreversible thermodynamics. It introduces the laws of thermodynamics and the connection between statistical concepts and observable macroscopic properties of a thermodynamic system. Chapter 1 discusses the first law of thermodynamics while Chapters 2 through 4 deal with statistical concepts. The succeeding chapters describe the link between entropy and the reversible heat process concept of entropy; the second law of thermodynamics; Legendre transformations and Jacobian algebra. Finally, Chapter 10 provides a

  13. Thermodynamics for scientists and engineers

    International Nuclear Information System (INIS)

    Lim, Gyeong Hui

    2011-02-01

    This book deals with thermodynamics for scientists and engineers. It consists of 11 chapters, which are concept and background of thermodynamics, the first law of thermodynamics, the second law of thermodynamics and entropy, mathematics related thermodynamics, properties of thermodynamics on pure material, equilibrium, stability of thermodynamics, the basic of compound, phase equilibrium of compound, excess gibbs energy model of compound and activity coefficient model and chemical equilibrium. It has four appendixes on properties of pure materials and thermal mass.

  14. Non-Equilibrium Thermodynamics in Multiphase Flows

    CERN Document Server

    Mauri, Roberto

    2013-01-01

    Non-equilibrium thermodynamics is a general framework that allows the macroscopic description of irreversible processes. This book introduces non-equilibrium thermodynamics and its applications to the rheology of multiphase flows. The subject is relevant to graduate students in chemical and mechanical engineering, physics and material science. This book is divided into two parts. The first part presents the theory of non-equilibrium thermodynamics, reviewing its essential features and showing, when possible, some applications. The second part of this book deals with how the general theory can be applied to model multiphase flows and, in particular, how to determine their constitutive relations. Each chapter contains problems at the end, the solutions of which are given at the end of the book. No prior knowledge of statistical mechanics is required; the necessary prerequisites are elements of transport phenomena and on thermodynamics. “The style of the book is mathematical, but nonetheless it remains very re...

  15. Making thermodynamic functions of nanosystems intensive

    International Nuclear Information System (INIS)

    Nassimi, A M; Parsafar, G A

    2007-01-01

    The potential energy of interaction among particles in many systems is proportional to r -α . In systems for which α< d, we encounter nonextensive (nonintensive) thermodynamic functions, where d is the space dimension. A scaling parameter, N-tilde, has been introduced to make the nonextensive (nonintensive) thermodynamic functions of such systems extensive (intensive). Our simulation results show that this parameter is not capable of making the thermodynamic functions of a nanosystem extensive (intensive). Here we have presented a theoretical justification for N-tilde. Then we have generalized this scaling parameter to be capable of making the nonextensive (nonintensive) thermodynamic functions of nanosystems extensive (intensive). This generalized parameter is proportional to the potential energy per particle at zero temperature

  16. General methods for modified projective synchronization of hyperchaotic systems with known or unknown parameters

    Science.gov (United States)

    Tang, Yang; Fang, Jian-an

    2008-03-01

    This work is concerned with the general methods for modified projective synchronization of hyperchaotic systems. A systematic method of active control is developed to synchronize two hyperchaotic systems with known parameters. Moreover, by combining the adaptive control and linear feedback methods, general sufficient conditions for the modified projective synchronization of identical or different chaotic systems with fully unknown or partially unknown parameters are presented. Meanwhile, the speed of parameters identification can be regulated by adjusting adaptive gain matrix. Numerical simulations verify the effectiveness of the proposed methods.

  17. A Generalized Pivotal Quantity Approach to Analytical Method Validation Based on Total Error.

    Science.gov (United States)

    Yang, Harry; Zhang, Jianchun

    2015-01-01

    The primary purpose of method validation is to demonstrate that the method is fit for its intended use. Traditionally, an analytical method is deemed valid if its performance characteristics such as accuracy and precision are shown to meet prespecified acceptance criteria. However, these acceptance criteria are not directly related to the method's intended purpose, which is usually a gurantee that a high percentage of the test results of future samples will be close to their true values. Alternate "fit for purpose" acceptance criteria based on the concept of total error have been increasingly used. Such criteria allow for assessing method validity, taking into account the relationship between accuracy and precision. Although several statistical test methods have been proposed in literature to test the "fit for purpose" hypothesis, the majority of the methods are not designed to protect the risk of accepting unsuitable methods, thus having the potential to cause uncontrolled consumer's risk. In this paper, we propose a test method based on generalized pivotal quantity inference. Through simulation studies, the performance of the method is compared to five existing approaches. The results show that both the new method and the method based on β-content tolerance interval with a confidence level of 90%, hereafter referred to as the β-content (0.9) method, control Type I error and thus consumer's risk, while the other existing methods do not. It is further demonstrated that the generalized pivotal quantity method is less conservative than the β-content (0.9) method when the analytical methods are biased, whereas it is more conservative when the analytical methods are unbiased. Therefore, selection of either the generalized pivotal quantity or β-content (0.9) method for an analytical method validation depends on the accuracy of the analytical method. It is also shown that the generalized pivotal quantity method has better asymptotic properties than all of the current

  18. Involvement of Thermodynamic Cycle Analysis in a Concurrent Approach to Reciprocating Engine Design

    Directory of Open Access Journals (Sweden)

    J. Macek

    2001-01-01

    Full Text Available A modularised approach to thermodynamic optimisation of new concepts of volumetric combustion engines concerning efficiency and emissions is outlined. Levels of primary analysis using a computerised general-change entropy diagram and detailed multizone, 1 to 3-D finite volume methods are distinguished. The use of inverse algorithms based on the same equations is taken into account.

  19. A thermodynamic derivation of equations for dielectric-relaxation phenomena in anisotropic polarizable media

    NARCIS (Netherlands)

    Ciancio, V.; Kluitenberg, G.A.

    1990-01-01

    Using the general methods of non-equilibrium thermodynamics, a theory for anisotropic polarizable media in which dielectric relaxation phenomena occur is developed. Assuming that ii microscopic phenomena give rise to dielectric relaxation, the contributions of these phenomena to the macroscopic

  20. Thermodynamics of Bioreactions.

    Science.gov (United States)

    Held, Christoph; Sadowski, Gabriele

    2016-06-07

    Thermodynamic principles have been applied to enzyme-catalyzed reactions since the beginning of the 1930s in an attempt to understand metabolic pathways. Currently, thermodynamics is also applied to the design and analysis of biotechnological processes. The key thermodynamic quantity is the Gibbs energy of reaction, which must be negative for a reaction to occur spontaneously. However, the application of thermodynamic feasibility studies sometimes yields positive Gibbs energies of reaction even for reactions that are known to occur spontaneously, such as glycolysis. This article reviews the application of thermodynamics in enzyme-catalyzed reactions. It summarizes the basic thermodynamic relationships used for describing the Gibbs energy of reaction and also refers to the nonuniform application of these relationships in the literature. The review summarizes state-of-the-art approaches that describe the influence of temperature, pH, electrolytes, solvents, and concentrations of reacting agents on the Gibbs energy of reaction and, therefore, on the feasibility and yield of biological reactions.

  1. Primary prevention of cardio-metabolic diseases in general practice: a Dutch survey of attitudes and working methods of general practitioners.

    NARCIS (Netherlands)

    Nielen, M.M.J.; Assendelft, W.J.J.; Drenthen, A.J.M.; Hombergh, P. van den; Dis, I. van; Schellevis, F.G.

    2010-01-01

    BACKGROUND: To study the attitudes and working methods of general practitioners (GPs) in primary prevention of cardiovascular diseases, diabetes mellitus and chronic kidney diseases. METHODS: A questionnaire with questions about attitude and working methods in the primary prevention of

  2. Simulating metabolism with statistical thermodynamics.

    Science.gov (United States)

    Cannon, William R

    2014-01-01

    New methods are needed for large scale modeling of metabolism that predict metabolite levels and characterize the thermodynamics of individual reactions and pathways. Current approaches use either kinetic simulations, which are difficult to extend to large networks of reactions because of the need for rate constants, or flux-based methods, which have a large number of feasible solutions because they are unconstrained by the law of mass action. This report presents an alternative modeling approach based on statistical thermodynamics. The principles of this approach are demonstrated using a simple set of coupled reactions, and then the system is characterized with respect to the changes in energy, entropy, free energy, and entropy production. Finally, the physical and biochemical insights that this approach can provide for metabolism are demonstrated by application to the tricarboxylic acid (TCA) cycle of Escherichia coli. The reaction and pathway thermodynamics are evaluated and predictions are made regarding changes in concentration of TCA cycle intermediates due to 10- and 100-fold changes in the ratio of NAD+:NADH concentrations. Finally, the assumptions and caveats regarding the use of statistical thermodynamics to model non-equilibrium reactions are discussed.

  3. A Matrix Method Based on the Fibonacci Polynomials to the Generalized Pantograph Equations with Functional Arguments

    Directory of Open Access Journals (Sweden)

    Ayşe Betül Koç

    2014-01-01

    Full Text Available A pseudospectral method based on the Fibonacci operational matrix is proposed to solve generalized pantograph equations with linear functional arguments. By using this method, approximate solutions of the problems are easily obtained in form of the truncated Fibonacci series. Some illustrative examples are given to verify the efficiency and effectiveness of the proposed method. Then, the numerical results are compared with other methods.

  4. Nonequilibrium thermodynamics of restricted Boltzmann machines

    Science.gov (United States)

    Salazar, Domingos S. P.

    2017-08-01

    In this work, we analyze the nonequilibrium thermodynamics of a class of neural networks known as restricted Boltzmann machines (RBMs) in the context of unsupervised learning. We show how the network is described as a discrete Markov process and how the detailed balance condition and the Maxwell-Boltzmann equilibrium distribution are sufficient conditions for a complete thermodynamics description, including nonequilibrium fluctuation theorems. Numerical simulations in a fully trained RBM are performed and the heat exchange fluctuation theorem is verified with excellent agreement to the theory. We observe how the contrastive divergence functional, mostly used in unsupervised learning of RBMs, is closely related to nonequilibrium thermodynamic quantities. We also use the framework to interpret the estimation of the partition function of RBMs with the annealed importance sampling method from a thermodynamics standpoint. Finally, we argue that unsupervised learning of RBMs is equivalent to a work protocol in a system driven by the laws of thermodynamics in the absence of labeled data.

  5. Horizon thermodynamics in fourth-order gravity

    Directory of Open Access Journals (Sweden)

    Meng-Sen Ma

    2017-03-01

    Full Text Available In the framework of horizon thermodynamics, the field equations of Einstein gravity and some other second-order gravities can be rewritten as the thermodynamic identity: dE=TdS−PdV. However, in order to construct the horizon thermodynamics in higher-order gravity, we have to simplify the field equations firstly. In this paper, we study the fourth-order gravity and convert it to second-order gravity via a so-called “Legendre transformation” at the cost of introducing two other fields besides the metric field. With this simplified theory, we implement the conventional procedure in the construction of the horizon thermodynamics in 3 and 4 dimensional spacetime. We find that the field equations in the fourth-order gravity can also be written as the thermodynamic identity. Moreover, we can use this approach to derive the same black hole mass as that by other methods.

  6. Nonequilibrium thermodynamics of restricted Boltzmann machines.

    Science.gov (United States)

    Salazar, Domingos S P

    2017-08-01

    In this work, we analyze the nonequilibrium thermodynamics of a class of neural networks known as restricted Boltzmann machines (RBMs) in the context of unsupervised learning. We show how the network is described as a discrete Markov process and how the detailed balance condition and the Maxwell-Boltzmann equilibrium distribution are sufficient conditions for a complete thermodynamics description, including nonequilibrium fluctuation theorems. Numerical simulations in a fully trained RBM are performed and the heat exchange fluctuation theorem is verified with excellent agreement to the theory. We observe how the contrastive divergence functional, mostly used in unsupervised learning of RBMs, is closely related to nonequilibrium thermodynamic quantities. We also use the framework to interpret the estimation of the partition function of RBMs with the annealed importance sampling method from a thermodynamics standpoint. Finally, we argue that unsupervised learning of RBMs is equivalent to a work protocol in a system driven by the laws of thermodynamics in the absence of labeled data.

  7. Thermodynamically efficient solar concentrators

    Science.gov (United States)

    Winston, Roland

    2012-10-01

    Non-imaging Optics is the theory of thermodynamically efficient optics and as such depends more on thermodynamics than on optics. Hence in this paper a condition for the "best" design is proposed based on purely thermodynamic arguments, which we believe has profound consequences for design of thermal and even photovoltaic systems. This new way of looking at the problem of efficient concentration depends on probabilities, the ingredients of entropy and information theory while "optics" in the conventional sense recedes into the background.

  8. One-parameter Darboux transformations in thermodynamics

    International Nuclear Information System (INIS)

    Rosu, Haret C.

    2002-01-01

    The quantum oscillator thermodynamic actions are the conjugate intensive parameters for the frequency in any frequency changing process. These oscillator actions fulfill simple Riccati equations. Interesting Darboux transformations of the fundamental Planck and pure vacuum actions are discussed here in some detail. It is shown that the one-parameter 'Darboux-Transformed-Thermodynamics' refers to superpositions of boson and fermion excitations of positive and negative absolute temperature, respectively. A Darboux generalization of the fluctuation-dissipation theorem is also briefly sketched

  9. Chemical engineering and thermodynamics using Mat lab

    International Nuclear Information System (INIS)

    Kim Heon; Kim, Moon Gap; Lee, Hak Yeong; Yeo, Yeong Gu; Ham, Seong Won

    2002-02-01

    This book consists of twelve chapters and four appendixes about chemical engineering and thermodynamics using Mat lab, which deals with introduction, energy budget, entropy, thermodynamics process, generalization on any fluid, engineering equation of state for PVT properties, deviation of the function, phase equilibrium of pure fluid, basic of multicomponent, phase equilibrium of compound by state equation, activity model and reaction system. The appendixes is about summary of computer program, related mathematical formula and material property of pure component.

  10. Applied statistical thermodynamics

    CERN Document Server

    Lucas, Klaus

    1991-01-01

    The book guides the reader from the foundations of statisti- cal thermodynamics including the theory of intermolecular forces to modern computer-aided applications in chemical en- gineering and physical chemistry. The approach is new. The foundations of quantum and statistical mechanics are presen- ted in a simple way and their applications to the prediction of fluid phase behavior of real systems are demonstrated. A particular effort is made to introduce the reader to expli- cit formulations of intermolecular interaction models and to show how these models influence the properties of fluid sy- stems. The established methods of statistical mechanics - computer simulation, perturbation theory, and numerical in- tegration - are discussed in a style appropriate for newcom- ers and are extensively applied. Numerous worked examples illustrate how practical calculations should be carried out.

  11. Thermodynamical stability of the Bardeen black hole

    Energy Technology Data Exchange (ETDEWEB)

    Bretón, Nora [Dpto. de Física, Centro de Investigación y de Estudios Avanzados del I. P. N., Apdo. 14-740, D.F. (Mexico); Perez Bergliaffa, Santiago E. [Dpto. de Física, U. Estado do Rio de Janeiro (Brazil)

    2014-01-14

    We analyze the stability of the regular magnetic Bardeen black hole both thermodynamically and dynamically. For the thermodynamical analysis we consider a microcanonical ensemble and apply the turning point method. This method allows to decide a change in stability (or instability) of a system, requiring only the assumption of smoothness of the area functional. The dynamical stability is asserted using criteria based on the signs of the Lagrangian and its derivatives. It turns out from our analysis that the Bardeen black hole is both thermodynamically and dynamically stable.

  12. A non–extensive thermodynamic theory of ecological systems

    International Nuclear Information System (INIS)

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

    2017-01-01

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

  13. A non-extensive thermodynamic theory of ecological systems

    Science.gov (United States)

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

    2017-06-01

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

  14. THERMODYNAMICS OF ETHANOLAMMONIUM CATIONES DISSOCIATION IN AQUEOUS SOLUTIONS

    Directory of Open Access Journals (Sweden)

    R. E. Khoma

    2017-03-01

    Full Text Available The literature data on the thermodynamics of ethanolamines onium cations dissociation have been systematized and generalized. The correlation between these cations dissociation thermodynamic functions (DH and DS and physicochemical properties (Tmp., Tbp, Pp, lgPow et al. has been revealed. There was a correlation between lipophilicity determined experimentally and calculated by QSAR. For monoethanolammonium, diethanolammonium, and their N-methyl and N-ethyl derivatives it was found dissociation thermodynamic functions to depend on bases lgPow. Acid-base dissociation of TRIS and triethanolamine onium cations does not correspond to said relationship because TRIS (primary amine, TEA (tertiary amine act differently on aqueous solutions of SO2. TEA, unlike MEA, DEA and MMEA, has a salting out effect towards sulfur dioxide because of competing hydration that promotes sulfite «onium» salts hydrolysis. TRIS promotes S(IV → S(VI sulphooxidation, in contrast to another ethanolamines. Enthalpy–enthropy compensation with isothermodynamic temperature 303 K has been recorded. The revealed correlations may be useful in developing of procedures for air sanitary cleaning from acidic gases; chemisorbents immobilized for gas and ion exchange chromatography; potentiometric methods for fluorocomplex acids determinations. The use of monoethanolamine is most promising to obtain chemisorbents because the thermodynamic functions of its onium cation acid-base dissociation are least dependent on temperature compared to other etanolammonium cations.

  15. Thermodynamics of nuclear materials

    International Nuclear Information System (INIS)

    Rand, M.H.

    1975-01-01

    A report is presented of the Fourth International Symposium on Thermodynamics of Nuclear Materials held in Vienna, 21-25 October 1974. The technological theme of the Symposium was the application of thermodynamics to the understanding of the chemistry of irradiated nuclear fuels and to safety assessments for hypothetical accident conditions in reactors. The first four sessions were devoted to these topics and they were followed by four more sessions on the more basic thermodynamics, phase diagrams and the thermodynamic properties of a wide range of nuclear materials. Sixty-seven papers were presented

  16. Generalized Coarse-Mesh Rebalance Method for Acceleration of Neutron Transport Calculations

    International Nuclear Information System (INIS)

    Yamamoto, Akio

    2005-01-01

    This paper proposes a new acceleration method for neutron transport calculations: the generalized coarse-mesh rebalance (GCMR) method. The GCMR method is a unified scheme of the traditional coarse-mesh rebalance (CMR) and the coarse-mesh finite difference (CMFD) acceleration methods. Namely, by using an appropriate acceleration factor, formulation of the GCMR method becomes identical to that of the CMR or CMFD method. This also indicates that the convergence property of the GCMR method can be controlled by the acceleration factor since the convergence properties of the CMR and CMFD methods are generally different. In order to evaluate the convergence property of the GCMR method, a linearized Fourier analysis was carried out for a one-group homogeneous medium, and the results clarified the relationship between the acceleration factor and the spectral radius. It was also shown that the spectral radius of the GCMR method is smaller than those of the CMR and CMFD methods. Furthermore, the Fourier analysis showed that when an appropriate acceleration factor was used, the spectral radius of the GCMR method did not exceed unity in this study, which was in contrast to the results of the CMR or the CMFD method. Application of the GCMR method to practical calculations will be easy when the CMFD acceleration is already adopted in a transport code. By multiplying a suitable acceleration factor to a coefficient (D FD ) of a finite difference formulation, one can improve the numerical instability of the CMFD acceleration method

  17. National data analysis of general radiography projection method in medical imaging

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Jung Su; Seo, Deok Nam; Choi, In Seok [Dept. of Bio-Convergence Engineering, Korea University Graduate School, Seoul (Korea, Republic of); and others

    2014-09-15

    According to database of medical institutions of health insurance review and assessment service in 2013, 1,118 hospitals and clinics have department of radiology in Korea. And there are CT, fluoroscopic and general radiographic equipment in those hospitals. Above all, general radiographic equipment is the most commonly used in the radiology department. And most of the general radiographic equipment are changing the digital radiography system from the film-screen types of the radiography system nowadays. However, most of the digital radiography department are used the film-screen types of the radiography system. Therefore, in this study, we confirmed present conditions of technical items for general radiography used in hospital and research on general radiographic techniques in domestic medical institutions. We analyzed 26 radiography projection method including chest, skull, spine and pelvis which are generally used in the radiography department.

  18. A New General Iterative Method for a Finite Family of Nonexpansive Mappings in Hilbert Spaces

    Directory of Open Access Journals (Sweden)

    Singthong Urailuk

    2010-01-01

    Full Text Available We introduce a new general iterative method by using the -mapping for finding a common fixed point of a finite family of nonexpansive mappings in the framework of Hilbert spaces. A strong convergence theorem of the purposed iterative method is established under some certain control conditions. Our results improve and extend the results announced by many others.

  19. 29 CFR 1926.405 - Wiring methods, components, and equipment for general use.

    Science.gov (United States)

    2010-07-01

    ... Electrical Installation Safety Requirements § 1926.405 Wiring methods, components, and equipment for general... lighting wiring methods which may be of a class less than would be required for a permanent installation... subpart for permanent wiring shall apply to temporary wiring installations. Temporary wiring shall be...

  20. Defining the "D" in ISD. Part 1: Task-General Instructional Methods.

    Science.gov (United States)

    Clark, Ruth Colvin

    1986-01-01

    The first of two articles designed to provide guidelines for the instructional development phase of instructional systems development focuses on general instructional methods supporting all instructional tasks. Teaching methods that support selective attention, processing in working memory, and connecting in long-term memory are described and…

  1. More on Generalizations and Modifications of Iterative Methods for Solving Large Sparse Indefinite Linear Systems

    Directory of Open Access Journals (Sweden)

    Jen-Yuan Chen

    2014-01-01

    Full Text Available Continuing from the works of Li et al. (2014, Li (2007, and Kincaid et al. (2000, we present more generalizations and modifications of iterative methods for solving large sparse symmetric and nonsymmetric indefinite systems of linear equations. We discuss a variety of iterative methods such as GMRES, MGMRES, MINRES, LQ-MINRES, QR MINRES, MMINRES, MGRES, and others.

  2. A method for assigning species into groups based on generalized Mahalanobis distance between habitat model coefficients

    Science.gov (United States)

    Williams, C.J.; Heglund, P.J.

    2009-01-01

    Habitat association models are commonly developed for individual animal species using generalized linear modeling methods such as logistic regression. We considered the issue of grouping species based on their habitat use so that management decisions can be based on sets of species rather than individual species. This research was motivated by a study of western landbirds in northern Idaho forests. The method we examined was to separately fit models to each species and to use a generalized Mahalanobis distance between coefficient vectors to create a distance matrix among species. Clustering methods were used to group species from the distance matrix, and multidimensional scaling methods were used to visualize the relations among species groups. Methods were also discussed for evaluating the sensitivity of the conclusions because of outliers or influential data points. We illustrate these methods with data from the landbird study conducted in northern Idaho. Simulation results are presented to compare the success of this method to alternative methods using Euclidean distance between coefficient vectors and to methods that do not use habitat association models. These simulations demonstrate that our Mahalanobis-distance- based method was nearly always better than Euclidean-distance-based methods or methods not based on habitat association models. The methods used to develop candidate species groups are easily explained to other scientists and resource managers since they mainly rely on classical multivariate statistical methods. ?? 2008 Springer Science+Business Media, LLC.

  3. Thermodynamics and statistical mechanics. [thermodynamic properties of gases

    Science.gov (United States)

    1976-01-01

    The basic thermodynamic properties of gases are reviewed and the relations between them are derived from the first and second laws. The elements of statistical mechanics are then formulated and the partition function is derived. The classical form of the partition function is used to obtain the Maxwell-Boltzmann distribution of kinetic energies in the gas phase and the equipartition of energy theorem is given in its most general form. The thermodynamic properties are all derived as functions of the partition function. Quantum statistics are reviewed briefly and the differences between the Boltzmann distribution function for classical particles and the Fermi-Dirac and Bose-Einstein distributions for quantum particles are discussed.

  4. QUANTITATIVE EVALUATION METHOD OF ELEMENTS PRIORITY OF CARTOGRAPHIC GENERALIZATION BASED ON TAXI TRAJECTORY DATA

    Directory of Open Access Journals (Sweden)

    Z. Long

    2017-09-01

    Full Text Available Considering the lack of quantitative criteria for the selection of elements in cartographic generalization, this study divided the hotspot areas of passengers into parts at three levels, gave them different weights, and then classified the elements from the different hotspots. On this basis, a method was proposed to quantify the priority of elements selection. Subsequently, the quantitative priority of different cartographic elements was summarized based on this method. In cartographic generalization, the method can be preferred to select the significant elements and discard those that are relatively non-significant.

  5. New generalized and improved (G′/G-expansion method for nonlinear evolution equations in mathematical physics

    Directory of Open Access Journals (Sweden)

    Hasibun Naher

    2014-10-01

    Full Text Available In this article, new extension of the generalized and improved (G′/G-expansion method is proposed for constructing more general and a rich class of new exact traveling wave solutions of nonlinear evolution equations. To demonstrate the novelty and motivation of the proposed method, we implement it to the Korteweg-de Vries (KdV equation. The new method is oriented toward the ease of utilize and capability of computer algebraic system and provides a more systematic, convenient handling of the solution process of nonlinear equations. Further, obtained solutions disclose a wider range of applicability for handling a large variety of nonlinear partial differential equations.

  6. A generalized transmission method for gamma-efficiency determinations in soil samples

    International Nuclear Information System (INIS)

    Bolivar, J.P.; Garcia-Tenorio, R.; Garcia-Leon, M.

    1994-01-01

    In this paper, a generalization of the γ-ray transmission method which is useful for measurements on soil samples, for example, is presented. The correction factor, f, is given, which is a function of the apparent density of the soil and the γ-ray energy. With this method, the need for individual determinations of f, for each energy and apparent soil density is avoided. Although the method has been developed for soils, the general philosophy can be applied to other sample matrices, such as water or vegetables for example. (author)

  7. Glucose and Fructose to Platform Chemicals: Understanding the Thermodynamic Landscapes of Acid-Catalysed Reactions Using High-Level ab Initio Methods

    Energy Technology Data Exchange (ETDEWEB)

    Assary, Rajeev S.; Kim, Taijin; Low, John; Greeley, Jeffrey P.; Curtiss, Larry A.

    2012-12-28

    Molecular level understanding of acid-catalysed conversion of sugar molecules to platform chemicals such as hydroxy-methyl furfural (HMF), furfuryl alcohol (FAL), and levulinic acid (LA) is essential for efficient biomass conversion. In this paper, the high-level G4MP2 method along with the SMD solvation model is employed to understand detailed reaction energetics of the acid-catalysed decomposition of glucose and fructose to HMF. Based on protonation free energies of various hydroxyl groups of the sugar molecule, the relative reactivity of gluco-pyranose, fructo-pyranose and fructo-furanose are predicted. Calculations suggest that, in addition to the protonated intermediates, a solvent assisted dehydration of one of the fructo-furanosyl intermediates is a competing mechanism, indicating the possibility of multiple reaction pathways for fructose to HMF conversion in aqueous acidic medium. Two reaction pathways were explored to understand the thermodynamics of glucose to HMF; the first one is initiated by the protonation of a C2–OH group and the second one through an enolate intermediate involving acyclic intermediates. Additionally, a pathway is proposed for the formation of furfuryl alcohol from glucose initiated by the protonation of a C2–OH position, which includes a C–C bond cleavage, and the formation of formic acid. The detailed free energy landscapes predicted in this study can be used as benchmarks for further exploring the sugar decomposition reactions, prediction of possible intermediates, and finally designing improved catalysts for biomass conversion chemistry in the future.

  8. Non-local Thermodynamic Equilibrium Stellar Spectroscopy with 1D and Models. I. Methods and Application to Magnesium Abundances in Standard Stars

    Science.gov (United States)

    Bergemann, Maria; Collet, Remo; Amarsi, Anish M.; Kovalev, Mikhail; Ruchti, Greg; Magic, Zazralt

    2017-09-01

    We determine Mg abundances in six Gaia benchmark stars using theoretical one-dimensional (1D) hydrostatic model atmospheres, as well as temporally and spatially averaged three-dimensional () model atmospheres. The stars cover a range of Teff from 4700 to 6500 K, log g from 1.6 to 4.4 dex, and [Fe/H] from -3.0 dex to solar. Spectrum synthesis calculations are performed in local thermodynamic equilibrium (LTE) and in non-LTE (NLTE) using the oscillator strengths recently published by Pehlivan Rhodin et al. We find that: (a) Mg abundances determined from the infrared spectra are as accurate as the optical diagnostics, (b) the NLTE effects on Mg I line strengths and abundances in this sample of stars are minor (although for a few Mg I lines the NLTE effects on abundance exceed 0.6 dex in and 0.1 dex in 1D, (c) the solar Mg abundance is 7.56+/- 0.05 dex (total error), in excellent agreement with the Mg abundance measured in CI chondritic meteorites, (d) the 1D NLTE and NLTE approaches can be used with confidence to analyze optical Mg I lines in spectra of dwarfs and sub-giants, but for red giants the Mg I 5711 Å line should be preferred, (e) low-excitation Mg I lines are sensitive to the atmospheric structure; for these lines, LTE calculations with models lead to significant systematic abundance errors. The methods developed in this work will be used to study Mg abundances of a large sample of stars in the next paper in the series.

  9. The Rate-Controlled Constrained-Equilibrium Approach to Far-From-Local-Equilibrium Thermodynamics

    Directory of Open Access Journals (Sweden)

    Hameed Metghalchi

    2012-01-01

    Full Text Available The Rate-Controlled Constrained-Equilibrium (RCCE method for the description of the time-dependent behavior of dynamical systems in non-equilibrium states is a general, effective, physically based method for model order reduction that was originally developed in the framework of thermodynamics and chemical kinetics. A generalized mathematical formulation is presented here that allows including nonlinear constraints in non-local equilibrium systems characterized by the existence of a non-increasing Lyapunov functional under the system’s internal dynamics. The generalized formulation of RCCE enables to clarify the essentials of the method and the built-in general feature of thermodynamic consistency in the chemical kinetics context. In this paper, we work out the details of the method in a generalized mathematical-physics framework, but for definiteness we detail its well-known implementation in the traditional chemical kinetics framework. We detail proofs and spell out explicit functional dependences so as to bring out and clarify each underlying assumption of the method. In the standard context of chemical kinetics of ideal gas mixtures, we discuss the relations between the validity of the detailed balance condition off-equilibrium and the thermodynamic consistency of the method. We also discuss two examples of RCCE gas-phase combustion calculations to emphasize the constraint-dependent performance of the RCCE method.

  10. Thermodynamic and Quantum Thermodynamic Analyses of Brownian Movement

    OpenAIRE

    Gyftopoulos, Elias P.

    2006-01-01

    Thermodynamic and quantum thermodynamic analyses of Brownian movement of a solvent and a colloid passing through neutral thermodynamic equilibrium states only. It is shown that Brownian motors and E. coli do not represent Brownian movement.

  11. Thermodynamics of nuclear materials

    International Nuclear Information System (INIS)

    1979-01-01

    Full text: The science of chemical thermodynamics has substantially contributed to the understanding of the many problems encountered in nuclear and reactor technology. These problems include reaction of materials with their surroundings and chemical and physical changes of fuels. Modern reactor technology, by its very nature, has offered new fields of investigations for the scientists and engineers concerned with the design of nuclear fuel elements. Moreover, thermodynamics has been vital in predicting the behaviour of new materials for fission as well as fusion reactors. In this regard, the Symposium was organized to provide a mechanism for review and discussion of recent thermodynamic investigations of nuclear materials. The Symposium was held in the Juelich Nuclear Research Centre, at the invitation of the Government of the Federal Republic of Germany. The International Atomic Energy Agency has given much attention to the thermodynamics of nuclear materials, as is evidenced by its sponsorship of four international symposia in 1962, 1965, 1967, and 1974. The first three meetings were primarily concerned with the fundamental thermodynamics of nuclear materials; as with the 1974 meeting, this last Symposium was primarily aimed at the thermodynamic behaviour of nuclear materials in actual practice, i.e., applied thermodynamics. Many advances have been made since the 1974 meeting, both in fundamental and applied thermodynamics of nuclear materials, and this meeting provided opportunities for an exchange of new information on this topic. The Symposium dealt in part with the thermodynamic analysis of nuclear materials under conditions of high temperatures and a severe radiation environment. Several sessions were devoted to the thermodynamic studies of nuclear fuels and fission and fusion reactor materials under adverse conditions. These papers and ensuing discussions provided a better understanding of the chemical behaviour of fuels and materials under these

  12. Identifying functional thermodynamics in autonomous Maxwellian ratchets

    Science.gov (United States)

    Boyd, Alexander B.; Mandal, Dibyendu; Crutchfield, James P.

    2016-02-01

    We introduce a family of Maxwellian Demons for which correlations among information bearing degrees of freedom can be calculated exactly and in compact analytical form. This allows one to precisely determine Demon functional thermodynamic operating regimes, when previous methods either misclassify or simply fail due to approximations they invoke. This reveals that these Demons are more functional than previous candidates. They too behave either as engines, lifting a mass against gravity by extracting energy from a single heat reservoir, or as Landauer erasers, consuming external work to remove information from a sequence of binary symbols by decreasing their individual uncertainty. Going beyond these, our Demon exhibits a new functionality that erases bits not by simply decreasing individual-symbol uncertainty, but by increasing inter-bit correlations (that is, by adding temporal order) while increasing single-symbol uncertainty. In all cases, but especially in the new erasure regime, exactly accounting for informational correlations leads to tight bounds on Demon performance, expressed as a refined Second Law of thermodynamics that relies on the Kolmogorov-Sinai entropy for dynamical processes and not on changes purely in system configurational entropy, as previously employed. We rigorously derive the refined Second Law under minimal assumptions and so it applies quite broadly—for Demons with and without memory and input sequences that are correlated or not. We note that general Maxwellian Demons readily violate previously proposed, alternative such bounds, while the current bound still holds. As such, it broadly describes the minimal energetic cost of any computation by a thermodynamic system.

  13. Investigation of periodic systems by means of the generalized Hill method

    International Nuclear Information System (INIS)

    Baitin, A.V.; Ivanov, A.A.

    1994-01-01

    We propose the new method of investigation of infinite periodic determination which is a generalized Hill method. This method has been used for finding of the characteristic value for the Hill equation. finding the band structure of the one-dimensional periodic and obtaining of the dispersion equation for the electromagnetic wave propagation in the waveguide by plasma arbitrary periodic density modulation by plasma arbitrary periodic density modulation

  14. Thermodynamics and heat power

    CERN Document Server

    Granet, Irving

    2014-01-01

    Fundamental ConceptsIntroductionThermodynamic SystemsTemperatureForce and MassElementary Kinetic Theory of GasesPressureReviewKey TermsEquations Developed in This ChapterQuestionsProblemsWork, Energy, and HeatIntroductionWorkEnergyInternal EnergyPotential EnergyKinetic EnergyHeatFlow WorkNonflow WorkReviewKey TermsEquations Developed in This ChapterQuestionsProblemsFirst Law of ThermodynamicsIntroductionFirst Law of ThermodynamicsNonflow SystemSteady-Flow SystemApplications of First Law of ThermodynamicsReviewKey TermsEquations Developed in This ChapterQuestionsProblemsThe Second Law of ThermodynamicsIntroductionReversibility-Second Law of ThermodynamicsThe Carnot CycleEntropyReviewKey TermsEquations Developed in This ChapterQuestionsProblemsProperties of Liquids and GasesIntroductionLiquids and VaporsThermodynamic Properties of SteamComputerized PropertiesThermodynamic DiagramsProcessesReviewKey TermsEquations Developed in This ChapterQuestionsProblemsThe Ideal GasIntroductionBasic ConsiderationsSpecific Hea...

  15. The thermodynamic solar energy

    International Nuclear Information System (INIS)

    Rivoire, B.

    2002-04-01

    The thermodynamic solar energy is the technic in the whole aiming to transform the solar radiation energy in high temperature heat and then in mechanical energy by a thermodynamic cycle. These technic are most often at an experimental scale. This paper describes and analyzes the research programs developed in the advanced countries, since 1980. (A.L.B.)

  16. The generalized PN synthetic acceleration method for linear transport problems with highly anisotropic scattering

    International Nuclear Information System (INIS)

    Khattab, K.M.

    1998-01-01

    The diffusion synthetic acceleration (DSA) method has been known to be an effective tool for accelerating the iterative solution of transport equations with isotopic or mildly anisotropic scattering. However, the DSA method is not effective for transport equations that have strongly anisotropic scattering. A generalization of the modified DSA (MDSA) methods is proposed. This method converges (Clock time) faster than the MDSA method. It is developed, the results of a Fourier analysis that theoretically predicts its efficiency are described, and numerical results that verify the theoretical prediction are presented. (author). 9 refs., 2 tabs., 5 figs

  17. The generalized PN synthetic acceleration method for linear transport problems with highly anisotropic scattering

    International Nuclear Information System (INIS)

    Khattab, K.M.

    1997-01-01

    The diffusion synthetic acceleration (DSA) method has been known to be an effective tool for accelerating the iterative solution of transport equations with isotropic or mildly anisotropic scattering. However, the DSA method is not effective for transport equations that have strongly anisotropic scattering. A generalization of the modified DSA (MDSA) method is proposed that converges (clock time) faster than the MDSA method. This method is developed, the results of a Fourier analysis that theoretically predicts its efficiency are described, and numerical results that verify the theoretical prediction are presented

  18. Association theories for complex thermodynamics

    DEFF Research Database (Denmark)

    Kontogeorgis, Georgios; Rafiqul Gani

    2013-01-01

    of this review is two-fold: first to illustrate some of the significant capabilities of these association theories and why indeed they have already been extensively used and are expected to find even more applications in the future. The second and most important aspect of this review is to outline many...... applications. While specialized models can handle different cases, even complex ones, with the advent of powerful theories and computers there is the hope that a single or a few models could be suitable for a general modeling of complex thermodynamics. After more than 100 years with active use of thermodynamic...... models, we have now come to the understanding that simple one-fluid theories like the cubic equations of state or the various forms of local composition models will never be able to model a wide range of complex systems with sufficient accuracy. While various modern approaches have appeared, one very...

  19. Comparison of preconditioned generalized conjugate gradient methods to two-dimensional neutron and photon transport equation

    International Nuclear Information System (INIS)

    Chen, G.S.; Yang, D.Y.

    1998-01-01

    We apply and compare the preconditioned generalized conjugate gradient methods to solve the linear system equation that arises in the two-dimensional neutron and photon transport equation in this paper. Several subroutines are developed on the basis of preconditioned generalized conjugate gradient methods for time-independent, two-dimensional neutron and photon transport equation in the transport theory. These generalized conjugate gradient methods are used: TFQMR (transpose free quasi-minimal residual algorithm) CGS (conjugate gradient square algorithm), Bi-CGSTAB (bi-conjugate gradient stabilized algorithm) and QMRCGSTAB (quasi-minimal residual variant of bi-conjugate gradient stabilized algorithm). These subroutines are connected to computer program DORT. Several problems are tested on a personal computer with Intel Pentium CPU. The reasons to choose the generalized conjugate gradient methods are that the methods have better residual (equivalent to error) control procedures in the computation and have better convergent rate. The pointwise incomplete LU factorization ILU, modified pointwise incomplete LU factorization MILU, block incomplete factorization BILU and modified blockwise incomplete LU factorization MBILU are the preconditioning techniques used in the several testing problems. In Bi-CGSTAB, CGS, TFQMR and QMRCGSTAB method, we find that either CGS or Bi-CGSTAB method combined with preconditioner MBILU is the most efficient algorithm in these methods in the several testing problems. The numerical solution of flux by preconditioned CGS and Bi-CGSTAB methods has the same result as those from Cray computer, obtained by either the point successive relaxation method or the line successive relaxation method combined with Gaussian elimination

  20. Multi-symplectic Preissmann methods for generalized Zakharov-Kuznetsov equation

    International Nuclear Information System (INIS)

    Wang Junjie; Yang Kuande; Wang Liantang

    2012-01-01

    Generalized Zakharov-Kuznetsov equation, a typical nonlinear wave equation, was studied based on the multi-symplectic theory in Hamilton space. The multi-symplectic formulations of generalized Zakharov-Kuznetsov equation with several conservation laws are presented. The multi-symplectic Preissmann method is used to discretize the formulations. The numerical experiment is given, and the results verify the efficiency of the multi-symplectic scheme. (authors)